Program PWSCF v.5.1.1 starts on 11Oct2015 at 0:58:27 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: ./RbIO3.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 39 26 7 1292 697 111 Max 40 27 8 1299 710 116 Sum 1897 1265 373 62153 33749 5449 bravais-lattice index = 14 lattice parameter (alat) = 8.5750 a.u. unit-cell volume = 630.5031 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.575010 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.005061 celldm(5)= 0.005061 celldm(6)= 0.005061 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.005061 0.999987 0.000000 ) a(3) = ( 0.005061 0.005036 0.999975 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.005061 -0.005036 ) b(2) = ( 0.000000 1.000013 -0.005036 ) b(3) = ( 0.000000 0.000000 1.000025 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0142857 -0.0000723 -0.0000719), wk = 0.0034602 k( 3) = ( 0.0285714 -0.0001446 -0.0001439), wk = 0.0034602 k( 4) = ( 0.0428571 -0.0002169 -0.0002158), wk = 0.0034602 k( 5) = ( 0.0571429 -0.0002892 -0.0002878), wk = 0.0034602 k( 6) = ( 0.0714286 -0.0003615 -0.0003597), wk = 0.0034602 k( 7) = ( 0.0857143 -0.0004338 -0.0004317), wk = 0.0034602 k( 8) = ( 0.1000000 -0.0005061 -0.0005036), wk = 0.0034602 k( 9) = ( 0.1142857 -0.0005785 -0.0005756), wk = 0.0034602 k( 10) = ( 0.1285714 -0.0006508 -0.0006475), wk = 0.0034602 k( 11) = ( 0.1428571 -0.0007231 -0.0007194), wk = 0.0034602 k( 12) = ( 0.1571429 -0.0007954 -0.0007914), wk = 0.0034602 k( 13) = ( 0.1714286 -0.0008677 -0.0008633), wk = 0.0034602 k( 14) = ( 0.1857143 -0.0009400 -0.0009353), wk = 0.0034602 k( 15) = ( 0.2000000 -0.0010123 -0.0010072), wk = 0.0034602 k( 16) = ( 0.2142857 -0.0010846 -0.0010792), wk = 0.0034602 k( 17) = ( 0.2285714 -0.0011569 -0.0011511), wk = 0.0034602 k( 18) = ( 0.2428571 -0.0012292 -0.0012230), wk = 0.0034602 k( 19) = ( 0.2571429 -0.0013015 -0.0012950), wk = 0.0034602 k( 20) = ( 0.2714286 -0.0013738 -0.0013669), wk = 0.0034602 k( 21) = ( 0.2857143 -0.0014461 -0.0014389), wk = 0.0034602 k( 22) = ( 0.3000000 -0.0015184 -0.0015108), wk = 0.0034602 k( 23) = ( 0.3142857 -0.0015908 -0.0015828), wk = 0.0034602 k( 24) = ( 0.3285714 -0.0016631 -0.0016547), wk = 0.0034602 k( 25) = ( 0.3428571 -0.0017354 -0.0017267), wk = 0.0034602 k( 26) = ( 0.3571429 -0.0018077 -0.0017986), wk = 0.0034602 k( 27) = ( 0.3714286 -0.0018800 -0.0018705), wk = 0.0034602 k( 28) = ( 0.3857143 -0.0019523 -0.0019425), wk = 0.0034602 k( 29) = ( 0.4000000 -0.0020246 -0.0020144), wk = 0.0034602 k( 30) = ( 0.4142857 -0.0020969 -0.0020864), wk = 0.0034602 k( 31) = ( 0.4285714 -0.0021692 -0.0021583), wk = 0.0034602 k( 32) = ( 0.4428571 -0.0022415 -0.0022303), wk = 0.0034602 k( 33) = ( 0.4571429 -0.0023138 -0.0023022), wk = 0.0034602 k( 34) = ( 0.4714286 -0.0023861 -0.0023741), wk = 0.0034602 k( 35) = ( 0.4857143 -0.0024584 -0.0024461), wk = 0.0034602 k( 36) = ( 0.5000000 -0.0025307 -0.0025180), wk = 0.0034602 k( 37) = ( 0.5000000 -0.0025307 -0.0025180), wk = 0.0034602 k( 38) = ( 0.5000000 0.0075712 -0.0126710), wk = 0.0034602 k( 39) = ( 0.5000000 0.0176731 -0.0228239), wk = 0.0034602 k( 40) = ( 0.5000000 0.0277751 -0.0329769), wk = 0.0034602 k( 41) = ( 0.5000000 0.0378771 -0.0431299), wk = 0.0034602 k( 42) = ( 0.5000000 0.0479790 -0.0532828), wk = 0.0034602 k( 43) = ( 0.5000000 0.0580810 -0.0634358), wk = 0.0034602 k( 44) = ( 0.5000000 0.0681829 -0.0735887), wk = 0.0034602 k( 45) = ( 0.5000000 0.0782849 -0.0837417), wk = 0.0034602 k( 46) = ( 0.5000000 0.0883868 -0.0938946), wk = 0.0034602 k( 47) = ( 0.5000000 0.0984888 -0.1040476), wk = 0.0034602 k( 48) = ( 0.5000000 0.1085907 -0.1142005), wk = 0.0034602 k( 49) = ( 0.5000000 0.1186927 -0.1243535), wk = 0.0034602 k( 50) = ( 0.5000000 0.1287946 -0.1345064), wk = 0.0034602 k( 51) = ( 0.5000000 0.1388966 -0.1446594), wk = 0.0034602 k( 52) = ( 0.5000000 0.1489985 -0.1548123), wk = 0.0034602 k( 53) = ( 0.5000000 0.1591005 -0.1649653), wk = 0.0034602 k( 54) = ( 0.5000000 0.1692024 -0.1751182), wk = 0.0034602 k( 55) = ( 0.5000000 0.1793044 -0.1852712), wk = 0.0034602 k( 56) = ( 0.5000000 0.1894063 -0.1954241), wk = 0.0034602 k( 57) = ( 0.5000000 0.1995083 -0.2055771), wk = 0.0034602 k( 58) = ( 0.5000000 0.2096102 -0.2157301), wk = 0.0034602 k( 59) = ( 0.5000000 0.2197122 -0.2258830), wk = 0.0034602 k( 60) = ( 0.5000000 0.2298141 -0.2360360), wk = 0.0034602 k( 61) = ( 0.5000000 0.2399161 -0.2461889), wk = 0.0034602 k( 62) = ( 0.5000000 0.2500180 -0.2563419), wk = 0.0034602 k( 63) = ( 0.5000000 0.2601200 -0.2664948), wk = 0.0034602 k( 64) = ( 0.5000000 0.2702219 -0.2766478), wk = 0.0034602 k( 65) = ( 0.5000000 0.2803239 -0.2868007), wk = 0.0034602 k( 66) = ( 0.5000000 0.2904258 -0.2969537), wk = 0.0034602 k( 67) = ( 0.5000000 0.3005278 -0.3071066), wk = 0.0034602 k( 68) = ( 0.5000000 0.3106298 -0.3172596), wk = 0.0034602 k( 69) = ( 0.5000000 0.3207317 -0.3274125), wk = 0.0034602 k( 70) = ( 0.5000000 0.3308337 -0.3375655), wk = 0.0034602 k( 71) = ( 0.5000000 0.3409356 -0.3477185), wk = 0.0034602 k( 72) = ( 0.5000000 0.3510376 -0.3578714), wk = 0.0034602 k( 73) = ( 0.5000000 0.3611395 -0.3680244), wk = 0.0034602 k( 74) = ( 0.5000000 0.3712415 -0.3781773), wk = 0.0034602 k( 75) = ( 0.5000000 0.3813434 -0.3883303), wk = 0.0034602 k( 76) = ( 0.5000000 0.3914454 -0.3984832), wk = 0.0034602 k( 77) = ( 0.5000000 0.4015473 -0.4086362), wk = 0.0034602 k( 78) = ( 0.5000000 0.4116493 -0.4187891), wk = 0.0034602 k( 79) = ( 0.5000000 0.4217512 -0.4289421), wk = 0.0034602 k( 80) = ( 0.5000000 0.4318532 -0.4390950), wk = 0.0034602 k( 81) = ( 0.5000000 0.4419551 -0.4492480), wk = 0.0034602 k( 82) = ( 0.5000000 0.4520571 -0.4594009), wk = 0.0034602 k( 83) = ( 0.5000000 0.4621590 -0.4695539), wk = 0.0034602 k( 84) = ( 0.5000000 0.4722610 -0.4797068), wk = 0.0034602 k( 85) = ( 0.5000000 0.4823629 -0.4898598), wk = 0.0034602 k( 86) = ( 0.5000000 0.4924649 -0.5000127), wk = 0.0034602 k( 87) = ( 0.5050107 0.4974503 0.4899406), wk = 0.0034602 k( 88) = ( 0.5000000 0.4974757 0.4949767), wk = 0.0034602 k( 89) = ( 0.5000000 0.4974757 0.4949767), wk = 0.0034602 k( 90) = ( 0.4916667 0.4891844 0.4867271), wk = 0.0034602 k( 91) = ( 0.4833333 0.4808931 0.4784774), wk = 0.0034602 k( 92) = ( 0.4750000 0.4726019 0.4702278), wk = 0.0034602 k( 93) = ( 0.4666667 0.4643106 0.4619782), wk = 0.0034602 k( 94) = ( 0.4583333 0.4560193 0.4537286), wk = 0.0034602 k( 95) = ( 0.4500000 0.4477281 0.4454790), wk = 0.0034602 k( 96) = ( 0.4416667 0.4394368 0.4372294), wk = 0.0034602 k( 97) = ( 0.4333333 0.4311456 0.4289798), wk = 0.0034602 k( 98) = ( 0.4250000 0.4228543 0.4207302), wk = 0.0034602 k( 99) = ( 0.4166667 0.4145630 0.4124806), wk = 0.0034602 k( 100) = ( 0.4083333 0.4062718 0.4042309), wk = 0.0034602 k( 101) = ( 0.4000000 0.3979805 0.3959813), wk = 0.0034602 k( 102) = ( 0.3916667 0.3896893 0.3877317), wk = 0.0034602 k( 103) = ( 0.3833333 0.3813980 0.3794821), wk = 0.0034602 k( 104) = ( 0.3750000 0.3731067 0.3712325), wk = 0.0034602 k( 105) = ( 0.3666667 0.3648155 0.3629829), wk = 0.0034602 k( 106) = ( 0.3583333 0.3565242 0.3547333), wk = 0.0034602 k( 107) = ( 0.3500000 0.3482330 0.3464837), wk = 0.0034602 k( 108) = ( 0.3416667 0.3399417 0.3382341), wk = 0.0034602 k( 109) = ( 0.3333333 0.3316504 0.3299844), wk = 0.0034602 k( 110) = ( 0.3250000 0.3233592 0.3217348), wk = 0.0034602 k( 111) = ( 0.3166667 0.3150679 0.3134852), wk = 0.0034602 k( 112) = ( 0.3083333 0.3067767 0.3052356), wk = 0.0034602 k( 113) = ( 0.3000000 0.2984854 0.2969860), wk = 0.0034602 k( 114) = ( 0.2916667 0.2901941 0.2887364), wk = 0.0034602 k( 115) = ( 0.2833333 0.2819029 0.2804868), wk = 0.0034602 k( 116) = ( 0.2750000 0.2736116 0.2722372), wk = 0.0034602 k( 117) = ( 0.2666667 0.2653204 0.2639876), wk = 0.0034602 k( 118) = ( 0.2583333 0.2570291 0.2557379), wk = 0.0034602 k( 119) = ( 0.2500000 0.2487378 0.2474883), wk = 0.0034602 k( 120) = ( 0.2416667 0.2404466 0.2392387), wk = 0.0034602 k( 121) = ( 0.2333333 0.2321553 0.2309891), wk = 0.0034602 k( 122) = ( 0.2250000 0.2238640 0.2227395), wk = 0.0034602 k( 123) = ( 0.2166667 0.2155728 0.2144899), wk = 0.0034602 k( 124) = ( 0.2083333 0.2072815 0.2062403), wk = 0.0034602 k( 125) = ( 0.2000000 0.1989903 0.1979907), wk = 0.0034602 k( 126) = ( 0.1916667 0.1906990 0.1897411), wk = 0.0034602 k( 127) = ( 0.1833333 0.1824077 0.1814914), wk = 0.0034602 k( 128) = ( 0.1750000 0.1741165 0.1732418), wk = 0.0034602 k( 129) = ( 0.1666667 0.1658252 0.1649922), wk = 0.0034602 k( 130) = ( 0.1583333 0.1575340 0.1567426), wk = 0.0034602 k( 131) = ( 0.1500000 0.1492427 0.1484930), wk = 0.0034602 k( 132) = ( 0.1416667 0.1409514 0.1402434), wk = 0.0034602 k( 133) = ( 0.1333333 0.1326602 0.1319938), wk = 0.0034602 k( 134) = ( 0.1250000 0.1243689 0.1237442), wk = 0.0034602 k( 135) = ( 0.1166667 0.1160777 0.1154946), wk = 0.0034602 k( 136) = ( 0.1083333 0.1077864 0.1072449), wk = 0.0034602 k( 137) = ( 0.1000000 0.0994951 0.0989953), wk = 0.0034602 k( 138) = ( 0.0916667 0.0912039 0.0907457), wk = 0.0034602 k( 139) = ( 0.0833333 0.0829126 0.0824961), wk = 0.0034602 k( 140) = ( 0.0750000 0.0746213 0.0742465), wk = 0.0034602 k( 141) = ( 0.0666667 0.0663301 0.0659969), wk = 0.0034602 k( 142) = ( 0.0583333 0.0580388 0.0577473), wk = 0.0034602 k( 143) = ( 0.0500000 0.0497476 0.0494977), wk = 0.0034602 k( 144) = ( 0.0416667 0.0414563 0.0412481), wk = 0.0034602 k( 145) = ( 0.0333333 0.0331650 0.0329984), wk = 0.0034602 k( 146) = ( 0.0250000 0.0248738 0.0247488), wk = 0.0034602 k( 147) = ( 0.0166667 0.0165825 0.0164992), wk = 0.0034602 k( 148) = ( 0.0083333 0.0082913 0.0082496), wk = 0.0034602 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 151) = ( 0.0101530 -0.0000514 -0.0102043), wk = 0.0034602 k( 152) = ( 0.0203059 -0.0001028 -0.0204087), wk = 0.0034602 k( 153) = ( 0.0304589 -0.0001542 -0.0306130), wk = 0.0034602 k( 154) = ( 0.0406118 -0.0002056 -0.0408174), wk = 0.0034602 k( 155) = ( 0.0507648 -0.0002569 -0.0510217), wk = 0.0034602 k( 156) = ( 0.0609177 -0.0003083 -0.0612260), wk = 0.0034602 k( 157) = ( 0.0710707 -0.0003597 -0.0714304), wk = 0.0034602 k( 158) = ( 0.0812236 -0.0004111 -0.0816347), wk = 0.0034602 k( 159) = ( 0.0913766 -0.0004625 -0.0918391), wk = 0.0034602 k( 160) = ( 0.1015295 -0.0005139 -0.1020434), wk = 0.0034602 k( 161) = ( 0.1116825 -0.0005653 -0.1122478), wk = 0.0034602 k( 162) = ( 0.1218354 -0.0006167 -0.1224521), wk = 0.0034602 k( 163) = ( 0.1319884 -0.0006681 -0.1326564), wk = 0.0034602 k( 164) = ( 0.1421413 -0.0007194 -0.1428608), wk = 0.0034602 k( 165) = ( 0.1522943 -0.0007708 -0.1530651), wk = 0.0034602 k( 166) = ( 0.1624472 -0.0008222 -0.1632695), wk = 0.0034602 k( 167) = ( 0.1726002 -0.0008736 -0.1734738), wk = 0.0034602 k( 168) = ( 0.1827531 -0.0009250 -0.1836781), wk = 0.0034602 k( 169) = ( 0.1929061 -0.0009764 -0.1938825), wk = 0.0034602 k( 170) = ( 0.2030590 -0.0010278 -0.2040868), wk = 0.0034602 k( 171) = ( 0.2132120 -0.0010792 -0.2142912), wk = 0.0034602 k( 172) = ( 0.2233649 -0.0011306 -0.2244955), wk = 0.0034602 k( 173) = ( 0.2335179 -0.0011820 -0.2346999), wk = 0.0034602 k( 174) = ( 0.2436708 -0.0012333 -0.2449042), wk = 0.0034602 k( 175) = ( 0.2538238 -0.0012847 -0.2551085), wk = 0.0034602 k( 176) = ( 0.2639767 -0.0013361 -0.2653129), wk = 0.0034602 k( 177) = ( 0.2741297 -0.0013875 -0.2755172), wk = 0.0034602 k( 178) = ( 0.2842827 -0.0014389 -0.2857216), wk = 0.0034602 k( 179) = ( 0.2944356 -0.0014903 -0.2959259), wk = 0.0034602 k( 180) = ( 0.3045886 -0.0015417 -0.3061303), wk = 0.0034602 k( 181) = ( 0.3147415 -0.0015931 -0.3163346), wk = 0.0034602 k( 182) = ( 0.3248945 -0.0016445 -0.3265389), wk = 0.0034602 k( 183) = ( 0.3350474 -0.0016958 -0.3367433), wk = 0.0034602 k( 184) = ( 0.3452004 -0.0017472 -0.3469476), wk = 0.0034602 k( 185) = ( 0.3553533 -0.0017986 -0.3571520), wk = 0.0034602 k( 186) = ( 0.3655063 -0.0018500 -0.3673563), wk = 0.0034602 k( 187) = ( 0.3756592 -0.0019014 -0.3775606), wk = 0.0034602 k( 188) = ( 0.3858122 -0.0019528 -0.3877650), wk = 0.0034602 k( 189) = ( 0.3959651 -0.0020042 -0.3979693), wk = 0.0034602 k( 190) = ( 0.4061181 -0.0020556 -0.4081737), wk = 0.0034602 k( 191) = ( 0.4162710 -0.0021070 -0.4183780), wk = 0.0034602 k( 192) = ( 0.4264240 -0.0021583 -0.4285824), wk = 0.0034602 k( 193) = ( 0.4365769 -0.0022097 -0.4387867), wk = 0.0034602 k( 194) = ( 0.4467299 -0.0022611 -0.4489910), wk = 0.0034602 k( 195) = ( 0.4568828 -0.0023125 -0.4591954), wk = 0.0034602 k( 196) = ( 0.4670358 -0.0023639 -0.4693997), wk = 0.0034602 k( 197) = ( 0.4771887 -0.0024153 -0.4796041), wk = 0.0034602 k( 198) = ( 0.4873417 -0.0024667 -0.4898084), wk = 0.0034602 k( 199) = ( 0.4974946 -0.0025181 -0.5000127), wk = 0.0034602 k( 200) = ( 0.5025054 0.4949576 -0.0050361), wk = 0.0034602 k( 201) = ( 0.5000000 0.4974757 -0.0050361), wk = 0.0034602 k( 202) = ( 0.5000000 0.4974757 -0.0050361), wk = 0.0034602 k( 203) = ( 0.5000716 0.4975469 0.0091061), wk = 0.0034602 k( 204) = ( 0.5001432 0.4976181 0.0232483), wk = 0.0034602 k( 205) = ( 0.5002147 0.4976893 0.0373905), wk = 0.0034602 k( 206) = ( 0.5002863 0.4977605 0.0515327), wk = 0.0034602 k( 207) = ( 0.5003579 0.4978318 0.0656749), wk = 0.0034602 k( 208) = ( 0.5004295 0.4979030 0.0798171), wk = 0.0034602 k( 209) = ( 0.5005011 0.4979742 0.0939593), wk = 0.0034602 k( 210) = ( 0.5005726 0.4980454 0.1081015), wk = 0.0034602 k( 211) = ( 0.5006442 0.4981166 0.1222436), wk = 0.0034602 k( 212) = ( 0.5007158 0.4981879 0.1363858), wk = 0.0034602 k( 213) = ( 0.5007874 0.4982591 0.1505280), wk = 0.0034602 k( 214) = ( 0.5008590 0.4983303 0.1646702), wk = 0.0034602 k( 215) = ( 0.5009306 0.4984015 0.1788124), wk = 0.0034602 k( 216) = ( 0.5010021 0.4984727 0.1929546), wk = 0.0034602 k( 217) = ( 0.5010737 0.4985440 0.2070968), wk = 0.0034602 k( 218) = ( 0.5011453 0.4986152 0.2212390), wk = 0.0034602 k( 219) = ( 0.5012169 0.4986864 0.2353812), wk = 0.0034602 k( 220) = ( 0.5012885 0.4987576 0.2495234), wk = 0.0034602 k( 221) = ( 0.5013600 0.4988288 0.2636655), wk = 0.0034602 k( 222) = ( 0.5014316 0.4989001 0.2778077), wk = 0.0034602 k( 223) = ( 0.5015032 0.4989713 0.2919499), wk = 0.0034602 k( 224) = ( 0.5015748 0.4990425 0.3060921), wk = 0.0034602 k( 225) = ( 0.5016464 0.4991137 0.3202343), wk = 0.0034602 k( 226) = ( 0.5017180 0.4991849 0.3343765), wk = 0.0034602 k( 227) = ( 0.5017895 0.4992562 0.3485187), wk = 0.0034602 k( 228) = ( 0.5018611 0.4993274 0.3626609), wk = 0.0034602 k( 229) = ( 0.5019327 0.4993986 0.3768031), wk = 0.0034602 k( 230) = ( 0.5020043 0.4994698 0.3909453), wk = 0.0034602 k( 231) = ( 0.5020759 0.4995410 0.4050875), wk = 0.0034602 k( 232) = ( 0.5021475 0.4996123 0.4192296), wk = 0.0034602 k( 233) = ( 0.5022190 0.4996835 0.4333718), wk = 0.0034602 k( 234) = ( 0.5022906 0.4997547 0.4475140), wk = 0.0034602 k( 235) = ( 0.5023622 0.4998259 0.4616562), wk = 0.0034602 k( 236) = ( 0.5024338 0.4998971 0.4757984), wk = 0.0034602 k( 237) = ( 0.5025054 0.4999684 0.4899406), wk = 0.0034602 k( 238) = ( 0.5025054 0.4999684 0.4899406), wk = 0.0034602 k( 239) = ( 0.5000000 0.4974757 0.4949767), wk = 0.0034602 k( 240) = ( 0.5000000 -0.0025307 -0.0025180), wk = 0.0034602 k( 241) = ( 0.5001023 0.0076218 0.0075835), wk = 0.0034602 k( 242) = ( 0.5002045 0.0177744 0.0176851), wk = 0.0034602 k( 243) = ( 0.5003068 0.0279269 0.0277867), wk = 0.0034602 k( 244) = ( 0.5004090 0.0380795 0.0378882), wk = 0.0034602 k( 245) = ( 0.5005113 0.0482321 0.0479898), wk = 0.0034602 k( 246) = ( 0.5006136 0.0583846 0.0580914), wk = 0.0034602 k( 247) = ( 0.5007158 0.0685372 0.0681929), wk = 0.0034602 k( 248) = ( 0.5008181 0.0786898 0.0782945), wk = 0.0034602 k( 249) = ( 0.5009203 0.0888423 0.0883960), wk = 0.0034602 k( 250) = ( 0.5010226 0.0989949 0.0984976), wk = 0.0034602 k( 251) = ( 0.5011248 0.1091475 0.1085992), wk = 0.0034602 k( 252) = ( 0.5012271 0.1193000 0.1187007), wk = 0.0034602 k( 253) = ( 0.5013294 0.1294526 0.1288023), wk = 0.0034602 k( 254) = ( 0.5014316 0.1396052 0.1389039), wk = 0.0034602 k( 255) = ( 0.5015339 0.1497577 0.1490054), wk = 0.0034602 k( 256) = ( 0.5016361 0.1599103 0.1591070), wk = 0.0034602 k( 257) = ( 0.5017384 0.1700628 0.1692086), wk = 0.0034602 k( 258) = ( 0.5018407 0.1802154 0.1793101), wk = 0.0034602 k( 259) = ( 0.5019429 0.1903680 0.1894117), wk = 0.0034602 k( 260) = ( 0.5020452 0.2005205 0.1995133), wk = 0.0034602 k( 261) = ( 0.5021475 0.2106731 0.2096148), wk = 0.0034602 k( 262) = ( 0.5022497 0.2208257 0.2197164), wk = 0.0034602 k( 263) = ( 0.5023520 0.2309782 0.2298179), wk = 0.0034602 k( 264) = ( 0.5024542 0.2411308 0.2399195), wk = 0.0034602 k( 265) = ( 0.5025565 0.2512834 0.2500211), wk = 0.0034602 k( 266) = ( 0.5026587 0.2614359 0.2601226), wk = 0.0034602 k( 267) = ( 0.5027610 0.2715885 0.2702242), wk = 0.0034602 k( 268) = ( 0.5028633 0.2817411 0.2803258), wk = 0.0034602 k( 269) = ( 0.5029655 0.2918936 0.2904273), wk = 0.0034602 k( 270) = ( 0.5030678 0.3020462 0.3005289), wk = 0.0034602 k( 271) = ( 0.5031700 0.3121987 0.3106305), wk = 0.0034602 k( 272) = ( 0.5032723 0.3223513 0.3207320), wk = 0.0034602 k( 273) = ( 0.5033746 0.3325039 0.3308336), wk = 0.0034602 k( 274) = ( 0.5034768 0.3426564 0.3409352), wk = 0.0034602 k( 275) = ( 0.5035791 0.3528090 0.3510367), wk = 0.0034602 k( 276) = ( 0.5036813 0.3629616 0.3611383), wk = 0.0034602 k( 277) = ( 0.5037836 0.3731141 0.3712399), wk = 0.0034602 k( 278) = ( 0.5038859 0.3832667 0.3813414), wk = 0.0034602 k( 279) = ( 0.5039881 0.3934193 0.3914430), wk = 0.0034602 k( 280) = ( 0.5040904 0.4035718 0.4015446), wk = 0.0034602 k( 281) = ( 0.5041926 0.4137244 0.4116461), wk = 0.0034602 k( 282) = ( 0.5042949 0.4238770 0.4217477), wk = 0.0034602 k( 283) = ( 0.5043971 0.4340295 0.4318492), wk = 0.0034602 k( 284) = ( 0.5044994 0.4441821 0.4419508), wk = 0.0034602 k( 285) = ( 0.5046017 0.4543347 0.4520524), wk = 0.0034602 k( 286) = ( 0.5047039 0.4644872 0.4621539), wk = 0.0034602 k( 287) = ( 0.5048062 0.4746398 0.4722555), wk = 0.0034602 k( 288) = ( 0.5049084 0.4847923 0.4823571), wk = 0.0034602 k( 289) = ( 0.5050107 0.4949449 0.4924586), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0142857 0.0000000 -0.0000000), wk = 0.0034602 k( 3) = ( 0.0285714 0.0000000 0.0000000), wk = 0.0034602 k( 4) = ( 0.0428571 0.0000000 -0.0000000), wk = 0.0034602 k( 5) = ( 0.0571429 0.0000000 0.0000000), wk = 0.0034602 k( 6) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0034602 k( 7) = ( 0.0857143 -0.0000000 -0.0000000), wk = 0.0034602 k( 8) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0034602 k( 9) = ( 0.1142857 0.0000000 0.0000000), wk = 0.0034602 k( 10) = ( 0.1285714 0.0000000 -0.0000000), wk = 0.0034602 k( 11) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0034602 k( 12) = ( 0.1571429 0.0000000 -0.0000000), wk = 0.0034602 k( 13) = ( 0.1714286 0.0000000 -0.0000000), wk = 0.0034602 k( 14) = ( 0.1857143 -0.0000000 -0.0000000), wk = 0.0034602 k( 15) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0034602 k( 16) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0034602 k( 17) = ( 0.2285714 0.0000000 0.0000000), wk = 0.0034602 k( 18) = ( 0.2428571 0.0000000 -0.0000000), wk = 0.0034602 k( 19) = ( 0.2571429 0.0000000 -0.0000000), wk = 0.0034602 k( 20) = ( 0.2714286 0.0000000 0.0000000), wk = 0.0034602 k( 21) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0034602 k( 22) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0034602 k( 23) = ( 0.3142857 0.0000000 -0.0000000), wk = 0.0034602 k( 24) = ( 0.3285714 0.0000000 -0.0000000), wk = 0.0034602 k( 25) = ( 0.3428571 0.0000000 -0.0000000), wk = 0.0034602 k( 26) = ( 0.3571429 0.0000000 -0.0000000), wk = 0.0034602 k( 27) = ( 0.3714286 -0.0000000 -0.0000000), wk = 0.0034602 k( 28) = ( 0.3857143 -0.0000000 -0.0000000), wk = 0.0034602 k( 29) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0034602 k( 30) = ( 0.4142857 0.0000000 -0.0000000), wk = 0.0034602 k( 31) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0034602 k( 32) = ( 0.4428571 0.0000000 -0.0000000), wk = 0.0034602 k( 33) = ( 0.4571429 0.0000000 0.0000000), wk = 0.0034602 k( 34) = ( 0.4714286 0.0000000 -0.0000000), wk = 0.0034602 k( 35) = ( 0.4857143 0.0000000 0.0000000), wk = 0.0034602 k( 36) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 38) = ( 0.5000000 0.0101018 -0.0101018), wk = 0.0034602 k( 39) = ( 0.5000000 0.0202036 -0.0202036), wk = 0.0034602 k( 40) = ( 0.5000000 0.0303055 -0.0303055), wk = 0.0034602 k( 41) = ( 0.5000000 0.0404073 -0.0404073), wk = 0.0034602 k( 42) = ( 0.5000000 0.0505091 -0.0505091), wk = 0.0034602 k( 43) = ( 0.5000000 0.0606109 -0.0606109), wk = 0.0034602 k( 44) = ( 0.5000000 0.0707128 -0.0707128), wk = 0.0034602 k( 45) = ( 0.5000000 0.0808146 -0.0808146), wk = 0.0034602 k( 46) = ( 0.5000000 0.0909164 -0.0909164), wk = 0.0034602 k( 47) = ( 0.5000000 0.1010182 -0.1010182), wk = 0.0034602 k( 48) = ( 0.5000000 0.1111200 -0.1111200), wk = 0.0034602 k( 49) = ( 0.5000000 0.1212219 -0.1212219), wk = 0.0034602 k( 50) = ( 0.5000000 0.1313237 -0.1313237), wk = 0.0034602 k( 51) = ( 0.5000000 0.1414255 -0.1414255), wk = 0.0034602 k( 52) = ( 0.5000000 0.1515273 -0.1515273), wk = 0.0034602 k( 53) = ( 0.5000000 0.1616292 -0.1616292), wk = 0.0034602 k( 54) = ( 0.5000000 0.1717310 -0.1717310), wk = 0.0034602 k( 55) = ( 0.5000000 0.1818328 -0.1818328), wk = 0.0034602 k( 56) = ( 0.5000000 0.1919346 -0.1919346), wk = 0.0034602 k( 57) = ( 0.5000000 0.2020364 -0.2020364), wk = 0.0034602 k( 58) = ( 0.5000000 0.2121383 -0.2121383), wk = 0.0034602 k( 59) = ( 0.5000000 0.2222401 -0.2222401), wk = 0.0034602 k( 60) = ( 0.5000000 0.2323419 -0.2323419), wk = 0.0034602 k( 61) = ( 0.5000000 0.2424437 -0.2424437), wk = 0.0034602 k( 62) = ( 0.5000000 0.2525456 -0.2525456), wk = 0.0034602 k( 63) = ( 0.5000000 0.2626474 -0.2626474), wk = 0.0034602 k( 64) = ( 0.5000000 0.2727492 -0.2727492), wk = 0.0034602 k( 65) = ( 0.5000000 0.2828510 -0.2828510), wk = 0.0034602 k( 66) = ( 0.5000000 0.2929528 -0.2929528), wk = 0.0034602 k( 67) = ( 0.5000000 0.3030547 -0.3030547), wk = 0.0034602 k( 68) = ( 0.5000000 0.3131565 -0.3131565), wk = 0.0034602 k( 69) = ( 0.5000000 0.3232583 -0.3232583), wk = 0.0034602 k( 70) = ( 0.5000000 0.3333601 -0.3333601), wk = 0.0034602 k( 71) = ( 0.5000000 0.3434620 -0.3434620), wk = 0.0034602 k( 72) = ( 0.5000000 0.3535638 -0.3535638), wk = 0.0034602 k( 73) = ( 0.5000000 0.3636656 -0.3636656), wk = 0.0034602 k( 74) = ( 0.5000000 0.3737674 -0.3737674), wk = 0.0034602 k( 75) = ( 0.5000000 0.3838692 -0.3838692), wk = 0.0034602 k( 76) = ( 0.5000000 0.3939711 -0.3939711), wk = 0.0034602 k( 77) = ( 0.5000000 0.4040729 -0.4040729), wk = 0.0034602 k( 78) = ( 0.5000000 0.4141747 -0.4141747), wk = 0.0034602 k( 79) = ( 0.5000000 0.4242765 -0.4242765), wk = 0.0034602 k( 80) = ( 0.5000000 0.4343784 -0.4343784), wk = 0.0034602 k( 81) = ( 0.5000000 0.4444802 -0.4444802), wk = 0.0034602 k( 82) = ( 0.5000000 0.4545820 -0.4545820), wk = 0.0034602 k( 83) = ( 0.5000000 0.4646838 -0.4646838), wk = 0.0034602 k( 84) = ( 0.5000000 0.4747856 -0.4747857), wk = 0.0034602 k( 85) = ( 0.5000000 0.4848875 -0.4848875), wk = 0.0034602 k( 86) = ( 0.5000000 0.4949893 -0.4949893), wk = 0.0034602 k( 87) = ( 0.5050107 0.5000000 0.4949893), wk = 0.0034602 k( 88) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 89) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 90) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0034602 k( 91) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0034602 k( 92) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0034602 k( 93) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0034602 k( 94) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0034602 k( 95) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0034602 k( 96) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0034602 k( 97) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0034602 k( 98) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0034602 k( 99) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0034602 k( 100) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0034602 k( 101) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034602 k( 102) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0034602 k( 103) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0034602 k( 104) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0034602 k( 105) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0034602 k( 106) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0034602 k( 107) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0034602 k( 108) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0034602 k( 109) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034602 k( 110) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0034602 k( 111) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0034602 k( 112) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0034602 k( 113) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034602 k( 114) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0034602 k( 115) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0034602 k( 116) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0034602 k( 117) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0034602 k( 118) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0034602 k( 119) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034602 k( 120) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0034602 k( 121) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0034602 k( 122) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0034602 k( 123) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0034602 k( 124) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0034602 k( 125) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034602 k( 126) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0034602 k( 127) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0034602 k( 128) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0034602 k( 129) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034602 k( 130) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0034602 k( 131) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0034602 k( 132) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0034602 k( 133) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0034602 k( 134) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0034602 k( 135) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0034602 k( 136) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0034602 k( 137) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034602 k( 138) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0034602 k( 139) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0034602 k( 140) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0034602 k( 141) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0034602 k( 142) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0034602 k( 143) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0034602 k( 144) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0034602 k( 145) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0034602 k( 146) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0034602 k( 147) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0034602 k( 148) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0034602 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 151) = ( 0.0101530 0.0000000 -0.0101529), wk = 0.0034602 k( 152) = ( 0.0203059 0.0000000 -0.0203059), wk = 0.0034602 k( 153) = ( 0.0304589 0.0000000 -0.0304589), wk = 0.0034602 k( 154) = ( 0.0406118 0.0000000 -0.0406118), wk = 0.0034602 k( 155) = ( 0.0507648 0.0000000 -0.0507648), wk = 0.0034602 k( 156) = ( 0.0609177 0.0000000 -0.0609177), wk = 0.0034602 k( 157) = ( 0.0710707 0.0000000 -0.0710707), wk = 0.0034602 k( 158) = ( 0.0812236 0.0000000 -0.0812236), wk = 0.0034602 k( 159) = ( 0.0913766 0.0000000 -0.0913766), wk = 0.0034602 k( 160) = ( 0.1015295 0.0000000 -0.1015295), wk = 0.0034602 k( 161) = ( 0.1116825 0.0000000 -0.1116825), wk = 0.0034602 k( 162) = ( 0.1218354 0.0000000 -0.1218354), wk = 0.0034602 k( 163) = ( 0.1319884 0.0000000 -0.1319884), wk = 0.0034602 k( 164) = ( 0.1421413 0.0000000 -0.1421413), wk = 0.0034602 k( 165) = ( 0.1522943 0.0000000 -0.1522943), wk = 0.0034602 k( 166) = ( 0.1624472 0.0000000 -0.1624472), wk = 0.0034602 k( 167) = ( 0.1726002 0.0000000 -0.1726002), wk = 0.0034602 k( 168) = ( 0.1827531 0.0000000 -0.1827531), wk = 0.0034602 k( 169) = ( 0.1929061 0.0000000 -0.1929061), wk = 0.0034602 k( 170) = ( 0.2030590 0.0000000 -0.2030590), wk = 0.0034602 k( 171) = ( 0.2132120 0.0000000 -0.2132120), wk = 0.0034602 k( 172) = ( 0.2233649 0.0000000 -0.2233649), wk = 0.0034602 k( 173) = ( 0.2335179 0.0000000 -0.2335179), wk = 0.0034602 k( 174) = ( 0.2436708 -0.0000000 -0.2436708), wk = 0.0034602 k( 175) = ( 0.2538238 0.0000000 -0.2538238), wk = 0.0034602 k( 176) = ( 0.2639767 0.0000000 -0.2639767), wk = 0.0034602 k( 177) = ( 0.2741297 -0.0000000 -0.2741297), wk = 0.0034602 k( 178) = ( 0.2842827 0.0000000 -0.2842827), wk = 0.0034602 k( 179) = ( 0.2944356 0.0000000 -0.2944356), wk = 0.0034602 k( 180) = ( 0.3045886 0.0000000 -0.3045886), wk = 0.0034602 k( 181) = ( 0.3147415 0.0000000 -0.3147415), wk = 0.0034602 k( 182) = ( 0.3248945 0.0000000 -0.3248945), wk = 0.0034602 k( 183) = ( 0.3350474 0.0000000 -0.3350474), wk = 0.0034602 k( 184) = ( 0.3452004 0.0000000 -0.3452004), wk = 0.0034602 k( 185) = ( 0.3553533 -0.0000000 -0.3553533), wk = 0.0034602 k( 186) = ( 0.3655063 0.0000000 -0.3655063), wk = 0.0034602 k( 187) = ( 0.3756592 0.0000000 -0.3756592), wk = 0.0034602 k( 188) = ( 0.3858122 0.0000000 -0.3858122), wk = 0.0034602 k( 189) = ( 0.3959651 0.0000000 -0.3959651), wk = 0.0034602 k( 190) = ( 0.4061181 0.0000000 -0.4061181), wk = 0.0034602 k( 191) = ( 0.4162710 0.0000000 -0.4162710), wk = 0.0034602 k( 192) = ( 0.4264240 0.0000000 -0.4264240), wk = 0.0034602 k( 193) = ( 0.4365769 0.0000000 -0.4365769), wk = 0.0034602 k( 194) = ( 0.4467299 0.0000000 -0.4467299), wk = 0.0034602 k( 195) = ( 0.4568828 0.0000000 -0.4568828), wk = 0.0034602 k( 196) = ( 0.4670358 0.0000000 -0.4670358), wk = 0.0034602 k( 197) = ( 0.4771887 0.0000000 -0.4771887), wk = 0.0034602 k( 198) = ( 0.4873417 0.0000000 -0.4873417), wk = 0.0034602 k( 199) = ( 0.4974946 0.0000000 -0.4974946), wk = 0.0034602 k( 200) = ( 0.5025054 0.4974946 -0.0000000), wk = 0.0034602 k( 201) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 202) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 203) = ( 0.5000716 0.5000716 0.0141426), wk = 0.0034602 k( 204) = ( 0.5001432 0.5001432 0.0282851), wk = 0.0034602 k( 205) = ( 0.5002147 0.5002147 0.0424276), wk = 0.0034602 k( 206) = ( 0.5002863 0.5002863 0.0565702), wk = 0.0034602 k( 207) = ( 0.5003579 0.5003579 0.0707128), wk = 0.0034602 k( 208) = ( 0.5004295 0.5004295 0.0848553), wk = 0.0034602 k( 209) = ( 0.5005011 0.5005011 0.0989979), wk = 0.0034602 k( 210) = ( 0.5005726 0.5005726 0.1131404), wk = 0.0034602 k( 211) = ( 0.5006442 0.5006442 0.1272830), wk = 0.0034602 k( 212) = ( 0.5007158 0.5007158 0.1414255), wk = 0.0034602 k( 213) = ( 0.5007874 0.5007874 0.1555681), wk = 0.0034602 k( 214) = ( 0.5008590 0.5008590 0.1697106), wk = 0.0034602 k( 215) = ( 0.5009306 0.5009306 0.1838532), wk = 0.0034602 k( 216) = ( 0.5010021 0.5010021 0.1979957), wk = 0.0034602 k( 217) = ( 0.5010737 0.5010737 0.2121383), wk = 0.0034602 k( 218) = ( 0.5011453 0.5011453 0.2262808), wk = 0.0034602 k( 219) = ( 0.5012169 0.5012169 0.2404234), wk = 0.0034602 k( 220) = ( 0.5012885 0.5012885 0.2545659), wk = 0.0034602 k( 221) = ( 0.5013600 0.5013600 0.2687085), wk = 0.0034602 k( 222) = ( 0.5014316 0.5014316 0.2828510), wk = 0.0034602 k( 223) = ( 0.5015032 0.5015032 0.2969936), wk = 0.0034602 k( 224) = ( 0.5015748 0.5015748 0.3111361), wk = 0.0034602 k( 225) = ( 0.5016464 0.5016464 0.3252787), wk = 0.0034602 k( 226) = ( 0.5017180 0.5017180 0.3394212), wk = 0.0034602 k( 227) = ( 0.5017895 0.5017895 0.3535638), wk = 0.0034602 k( 228) = ( 0.5018611 0.5018611 0.3677063), wk = 0.0034602 k( 229) = ( 0.5019327 0.5019327 0.3818489), wk = 0.0034602 k( 230) = ( 0.5020043 0.5020043 0.3959914), wk = 0.0034602 k( 231) = ( 0.5020759 0.5020759 0.4101340), wk = 0.0034602 k( 232) = ( 0.5021475 0.5021474 0.4242765), wk = 0.0034602 k( 233) = ( 0.5022190 0.5022190 0.4384191), wk = 0.0034602 k( 234) = ( 0.5022906 0.5022906 0.4525616), wk = 0.0034602 k( 235) = ( 0.5023622 0.5023622 0.4667042), wk = 0.0034602 k( 236) = ( 0.5024338 0.5024338 0.4808467), wk = 0.0034602 k( 237) = ( 0.5025054 0.5025054 0.4949893), wk = 0.0034602 k( 238) = ( 0.5025054 0.5025054 0.4949893), wk = 0.0034602 k( 239) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 240) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 241) = ( 0.5001023 0.0101530 0.0101530), wk = 0.0034602 k( 242) = ( 0.5002045 0.0203059 0.0203059), wk = 0.0034602 k( 243) = ( 0.5003068 0.0304589 0.0304589), wk = 0.0034602 k( 244) = ( 0.5004090 0.0406118 0.0406118), wk = 0.0034602 k( 245) = ( 0.5005113 0.0507648 0.0507648), wk = 0.0034602 k( 246) = ( 0.5006136 0.0609177 0.0609177), wk = 0.0034602 k( 247) = ( 0.5007158 0.0710707 0.0710707), wk = 0.0034602 k( 248) = ( 0.5008181 0.0812236 0.0812236), wk = 0.0034602 k( 249) = ( 0.5009203 0.0913766 0.0913766), wk = 0.0034602 k( 250) = ( 0.5010226 0.1015295 0.1015295), wk = 0.0034602 k( 251) = ( 0.5011248 0.1116825 0.1116825), wk = 0.0034602 k( 252) = ( 0.5012271 0.1218354 0.1218354), wk = 0.0034602 k( 253) = ( 0.5013294 0.1319884 0.1319884), wk = 0.0034602 k( 254) = ( 0.5014316 0.1421413 0.1421413), wk = 0.0034602 k( 255) = ( 0.5015339 0.1522943 0.1522943), wk = 0.0034602 k( 256) = ( 0.5016361 0.1624472 0.1624472), wk = 0.0034602 k( 257) = ( 0.5017384 0.1726002 0.1726002), wk = 0.0034602 k( 258) = ( 0.5018407 0.1827531 0.1827531), wk = 0.0034602 k( 259) = ( 0.5019429 0.1929061 0.1929061), wk = 0.0034602 k( 260) = ( 0.5020452 0.2030590 0.2030590), wk = 0.0034602 k( 261) = ( 0.5021475 0.2132120 0.2132120), wk = 0.0034602 k( 262) = ( 0.5022497 0.2233649 0.2233649), wk = 0.0034602 k( 263) = ( 0.5023520 0.2335179 0.2335179), wk = 0.0034602 k( 264) = ( 0.5024542 0.2436708 0.2436708), wk = 0.0034602 k( 265) = ( 0.5025565 0.2538238 0.2538238), wk = 0.0034602 k( 266) = ( 0.5026587 0.2639767 0.2639767), wk = 0.0034602 k( 267) = ( 0.5027610 0.2741297 0.2741297), wk = 0.0034602 k( 268) = ( 0.5028633 0.2842827 0.2842826), wk = 0.0034602 k( 269) = ( 0.5029655 0.2944356 0.2944356), wk = 0.0034602 k( 270) = ( 0.5030678 0.3045886 0.3045886), wk = 0.0034602 k( 271) = ( 0.5031700 0.3147415 0.3147415), wk = 0.0034602 k( 272) = ( 0.5032723 0.3248945 0.3248945), wk = 0.0034602 k( 273) = ( 0.5033746 0.3350474 0.3350474), wk = 0.0034602 k( 274) = ( 0.5034768 0.3452004 0.3452004), wk = 0.0034602 k( 275) = ( 0.5035791 0.3553533 0.3553533), wk = 0.0034602 k( 276) = ( 0.5036813 0.3655063 0.3655063), wk = 0.0034602 k( 277) = ( 0.5037836 0.3756592 0.3756592), wk = 0.0034602 k( 278) = ( 0.5038859 0.3858122 0.3858122), wk = 0.0034602 k( 279) = ( 0.5039881 0.3959651 0.3959651), wk = 0.0034602 k( 280) = ( 0.5040904 0.4061181 0.4061181), wk = 0.0034602 k( 281) = ( 0.5041926 0.4162710 0.4162710), wk = 0.0034602 k( 282) = ( 0.5042949 0.4264240 0.4264240), wk = 0.0034602 k( 283) = ( 0.5043971 0.4365769 0.4365769), wk = 0.0034602 k( 284) = ( 0.5044994 0.4467299 0.4467299), wk = 0.0034602 k( 285) = ( 0.5046017 0.4568828 0.4568828), wk = 0.0034602 k( 286) = ( 0.5047039 0.4670358 0.4670358), wk = 0.0034602 k( 287) = ( 0.5048062 0.4771887 0.4771887), wk = 0.0034602 k( 288) = ( 0.5049084 0.4873417 0.4873417), wk = 0.0034602 k( 289) = ( 0.5050107 0.4974946 0.4974946), wk = 0.0034602 Dense grid: 62153 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 33749 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 194, 42) NL pseudopotentials 0.14 Mb ( 97, 92) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1293) G-vector shells 0.01 Mb ( 1097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 194, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 92, 2, 42) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./RbIO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.3 secs Computing kpt #: 2 total cpu time spent up to now is 44.0 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 46.9 secs Computing kpt #: 4 total cpu time spent up to now is 49.5 secs Computing kpt #: 5 total cpu time spent up to now is 51.8 secs Computing kpt #: 6 total cpu time spent up to now is 53.4 secs Computing kpt #: 7 total cpu time spent up to now is 55.9 secs Computing kpt #: 8 total cpu time spent up to now is 58.7 secs Computing kpt #: 9 total cpu time spent up to now is 61.2 secs Computing kpt #: 10 total cpu time spent up to now is 63.9 secs Computing kpt #: 11 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 66.8 secs Computing kpt #: 12 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 69.6 secs Computing kpt #: 13 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 72.4 secs Computing kpt #: 14 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 75.4 secs Computing kpt #: 15 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 78.2 secs Computing kpt #: 16 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 80.9 secs Computing kpt #: 17 total cpu time spent up to now is 82.3 secs Computing kpt #: 18 total cpu time spent up to now is 83.8 secs Computing kpt #: 19 total cpu time spent up to now is 85.1 secs Computing kpt #: 20 total cpu time spent up to now is 86.6 secs Computing kpt #: 21 total cpu time spent up to now is 88.0 secs Computing kpt #: 22 total cpu time spent up to now is 89.4 secs Computing kpt #: 23 total cpu time spent up to now is 90.8 secs Computing kpt #: 24 total cpu time spent up to now is 92.1 secs Computing kpt #: 25 total cpu time spent up to now is 93.2 secs Computing kpt #: 26 total cpu time spent up to now is 94.4 secs Computing kpt #: 27 total cpu time spent up to now is 95.5 secs Computing kpt #: 28 total cpu time spent up to now is 96.5 secs Computing kpt #: 29 total cpu time spent up to now is 97.7 secs Computing kpt #: 30 total cpu time spent up to now is 98.8 secs Computing kpt #: 31 total cpu time spent up to now is 99.9 secs Computing kpt #: 32 total cpu time spent up to now is 101.0 secs Computing kpt #: 33 total cpu time spent up to now is 102.1 secs Computing kpt #: 34 total cpu time spent up to now is 103.2 secs Computing kpt #: 35 total cpu time spent up to now is 104.4 secs Computing kpt #: 36 total cpu time spent up to now is 105.5 secs Computing kpt #: 37 total cpu time spent up to now is 106.6 secs Computing kpt #: 38 total cpu time spent up to now is 107.8 secs Computing kpt #: 39 total cpu time spent up to now is 108.8 secs Computing kpt #: 40 total cpu time spent up to now is 110.1 secs Computing kpt #: 41 total cpu time spent up to now is 111.4 secs Computing kpt #: 42 total cpu time spent up to now is 112.6 secs Computing kpt #: 43 total cpu time spent up to now is 113.8 secs Computing kpt #: 44 total cpu time spent up to now is 115.1 secs Computing kpt #: 45 total cpu time spent up to now is 116.5 secs Computing kpt #: 46 total cpu time spent up to now is 117.8 secs Computing kpt #: 47 total cpu time spent up to now is 119.2 secs Computing kpt #: 48 total cpu time spent up to now is 120.6 secs Computing kpt #: 49 total cpu time spent up to now is 121.9 secs Computing kpt #: 50 total cpu time spent up to now is 123.2 secs Computing kpt #: 51 total cpu time spent up to now is 124.6 secs Computing kpt #: 52 total cpu time spent up to now is 126.0 secs Computing kpt #: 53 total cpu time spent up to now is 127.4 secs Computing kpt #: 54 total cpu time spent up to now is 128.7 secs Computing kpt #: 55 total cpu time spent up to now is 129.9 secs Computing kpt #: 56 total cpu time spent up to now is 131.3 secs Computing kpt #: 57 total cpu time spent up to now is 132.7 secs Computing kpt #: 58 total cpu time spent up to now is 134.2 secs Computing kpt #: 59 total cpu time spent up to now is 135.7 secs Computing kpt #: 60 total cpu time spent up to now is 137.1 secs Computing kpt #: 61 total cpu time spent up to now is 138.6 secs Computing kpt #: 62 total cpu time spent up to now is 140.1 secs Computing kpt #: 63 total cpu time spent up to now is 141.6 secs Computing kpt #: 64 total cpu time spent up to now is 143.0 secs Computing kpt #: 65 total cpu time spent up to now is 144.7 secs Computing kpt #: 66 total cpu time spent up to now is 146.4 secs Computing kpt #: 67 total cpu time spent up to now is 148.0 secs Computing kpt #: 68 total cpu time spent up to now is 149.6 secs Computing kpt #: 69 total cpu time spent up to now is 151.6 secs Computing kpt #: 70 total cpu time spent up to now is 153.4 secs Computing kpt #: 71 total cpu time spent up to now is 155.1 secs Computing kpt #: 72 total cpu time spent up to now is 156.8 secs Computing kpt #: 73 total cpu time spent up to now is 158.6 secs Computing kpt #: 74 total cpu time spent up to now is 160.3 secs Computing kpt #: 75 total cpu time spent up to now is 162.0 secs Computing kpt #: 76 total cpu time spent up to now is 163.5 secs Computing kpt #: 77 total cpu time spent up to now is 165.2 secs Computing kpt #: 78 total cpu time spent up to now is 166.7 secs Computing kpt #: 79 total cpu time spent up to now is 168.1 secs Computing kpt #: 80 total cpu time spent up to now is 169.6 secs Computing kpt #: 81 total cpu time spent up to now is 171.1 secs Computing kpt #: 82 total cpu time spent up to now is 172.5 secs Computing kpt #: 83 total cpu time spent up to now is 174.0 secs Computing kpt #: 84 total cpu time spent up to now is 175.4 secs Computing kpt #: 85 total cpu time spent up to now is 176.9 secs Computing kpt #: 86 total cpu time spent up to now is 178.3 secs Computing kpt #: 87 total cpu time spent up to now is 179.7 secs Computing kpt #: 88 total cpu time spent up to now is 181.1 secs Computing kpt #: 89 total cpu time spent up to now is 182.5 secs Computing kpt #: 90 total cpu time spent up to now is 183.9 secs Computing kpt #: 91 total cpu time spent up to now is 185.3 secs Computing kpt #: 92 total cpu time spent up to now is 186.7 secs Computing kpt #: 93 total cpu time spent up to now is 188.2 secs Computing kpt #: 94 total cpu time spent up to now is 189.8 secs Computing kpt #: 95 total cpu time spent up to now is 191.3 secs Computing kpt #: 96 total cpu time spent up to now is 192.7 secs Computing kpt #: 97 total cpu time spent up to now is 194.2 secs Computing kpt #: 98 total cpu time spent up to now is 195.7 secs Computing kpt #: 99 total cpu time spent up to now is 197.2 secs Computing kpt #: 100 total cpu time spent up to now is 198.7 secs Computing kpt #: 101 total cpu time spent up to now is 200.3 secs Computing kpt #: 102 total cpu time spent up to now is 201.8 secs Computing kpt #: 103 total cpu time spent up to now is 203.3 secs Computing kpt #: 104 total cpu time spent up to now is 204.7 secs Computing kpt #: 105 total cpu time spent up to now is 206.3 secs Computing kpt #: 106 total cpu time spent up to now is 207.5 secs Computing kpt #: 107 total cpu time spent up to now is 208.9 secs Computing kpt #: 108 total cpu time spent up to now is 210.1 secs Computing kpt #: 109 total cpu time spent up to now is 211.4 secs Computing kpt #: 110 total cpu time spent up to now is 213.0 secs Computing kpt #: 111 total cpu time spent up to now is 214.9 secs Computing kpt #: 112 total cpu time spent up to now is 216.8 secs Computing kpt #: 113 total cpu time spent up to now is 218.8 secs Computing kpt #: 114 total cpu time spent up to now is 220.0 secs Computing kpt #: 115 total cpu time spent up to now is 221.2 secs Computing kpt #: 116 total cpu time spent up to now is 222.4 secs Computing kpt #: 117 total cpu time spent up to now is 223.7 secs Computing kpt #: 118 total cpu time spent up to now is 224.9 secs Computing kpt #: 119 total cpu time spent up to now is 226.2 secs Computing kpt #: 120 total cpu time spent up to now is 227.4 secs Computing kpt #: 121 total cpu time spent up to now is 228.6 secs Computing kpt #: 122 total cpu time spent up to now is 229.8 secs Computing kpt #: 123 total cpu time spent up to now is 231.1 secs Computing kpt #: 124 total cpu time spent up to now is 232.4 secs Computing kpt #: 125 total cpu time spent up to now is 233.7 secs Computing kpt #: 126 total cpu time spent up to now is 234.9 secs Computing kpt #: 127 total cpu time spent up to now is 236.2 secs Computing kpt #: 128 total cpu time spent up to now is 237.6 secs Computing kpt #: 129 total cpu time spent up to now is 238.9 secs Computing kpt #: 130 total cpu time spent up to now is 240.2 secs Computing kpt #: 131 total cpu time spent up to now is 241.5 secs Computing kpt #: 132 total cpu time spent up to now is 243.0 secs Computing kpt #: 133 total cpu time spent up to now is 244.4 secs Computing kpt #: 134 total cpu time spent up to now is 245.8 secs Computing kpt #: 135 total cpu time spent up to now is 247.3 secs Computing kpt #: 136 total cpu time spent up to now is 248.8 secs Computing kpt #: 137 total cpu time spent up to now is 250.4 secs Computing kpt #: 138 total cpu time spent up to now is 252.3 secs Computing kpt #: 139 total cpu time spent up to now is 254.3 secs Computing kpt #: 140 total cpu time spent up to now is 256.2 secs Computing kpt #: 141 total cpu time spent up to now is 258.4 secs Computing kpt #: 142 total cpu time spent up to now is 260.6 secs Computing kpt #: 143 total cpu time spent up to now is 262.4 secs Computing kpt #: 144 total cpu time spent up to now is 264.2 secs Computing kpt #: 145 total cpu time spent up to now is 266.8 secs Computing kpt #: 146 total cpu time spent up to now is 268.1 secs Computing kpt #: 147 total cpu time spent up to now is 270.6 secs Computing kpt #: 148 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 273.3 secs Computing kpt #: 149 total cpu time spent up to now is 275.0 secs Computing kpt #: 150 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 277.6 secs Computing kpt #: 151 total cpu time spent up to now is 279.4 secs Computing kpt #: 152 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 282.1 secs Computing kpt #: 153 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 285.0 secs Computing kpt #: 154 total cpu time spent up to now is 286.6 secs Computing kpt #: 155 total cpu time spent up to now is 288.2 secs Computing kpt #: 156 total cpu time spent up to now is 290.7 secs Computing kpt #: 157 total cpu time spent up to now is 292.6 secs Computing kpt #: 158 total cpu time spent up to now is 294.1 secs Computing kpt #: 159 total cpu time spent up to now is 295.6 secs Computing kpt #: 160 total cpu time spent up to now is 297.4 secs Computing kpt #: 161 total cpu time spent up to now is 298.9 secs Computing kpt #: 162 total cpu time spent up to now is 300.5 secs Computing kpt #: 163 total cpu time spent up to now is 301.9 secs Computing kpt #: 164 total cpu time spent up to now is 303.3 secs Computing kpt #: 165 total cpu time spent up to now is 304.7 secs Computing kpt #: 166 total cpu time spent up to now is 306.2 secs Computing kpt #: 167 total cpu time spent up to now is 307.5 secs Computing kpt #: 168 total cpu time spent up to now is 308.9 secs Computing kpt #: 169 total cpu time spent up to now is 310.2 secs Computing kpt #: 170 total cpu time spent up to now is 311.4 secs Computing kpt #: 171 total cpu time spent up to now is 312.7 secs Computing kpt #: 172 total cpu time spent up to now is 314.0 secs Computing kpt #: 173 total cpu time spent up to now is 315.3 secs Computing kpt #: 174 total cpu time spent up to now is 316.5 secs Computing kpt #: 175 total cpu time spent up to now is 317.7 secs Computing kpt #: 176 total cpu time spent up to now is 319.0 secs Computing kpt #: 177 total cpu time spent up to now is 320.3 secs Computing kpt #: 178 total cpu time spent up to now is 321.6 secs Computing kpt #: 179 total cpu time spent up to now is 322.9 secs Computing kpt #: 180 total cpu time spent up to now is 324.1 secs Computing kpt #: 181 total cpu time spent up to now is 325.3 secs Computing kpt #: 182 total cpu time spent up to now is 326.5 secs Computing kpt #: 183 total cpu time spent up to now is 327.8 secs Computing kpt #: 184 total cpu time spent up to now is 329.0 secs Computing kpt #: 185 total cpu time spent up to now is 330.2 secs Computing kpt #: 186 total cpu time spent up to now is 331.6 secs Computing kpt #: 187 total cpu time spent up to now is 332.7 secs Computing kpt #: 188 total cpu time spent up to now is 334.0 secs Computing kpt #: 189 total cpu time spent up to now is 335.1 secs Computing kpt #: 190 total cpu time spent up to now is 336.4 secs Computing kpt #: 191 total cpu time spent up to now is 337.7 secs Computing kpt #: 192 total cpu time spent up to now is 339.2 secs Computing kpt #: 193 total cpu time spent up to now is 340.7 secs Computing kpt #: 194 total cpu time spent up to now is 342.6 secs Computing kpt #: 195 total cpu time spent up to now is 344.4 secs Computing kpt #: 196 total cpu time spent up to now is 346.0 secs Computing kpt #: 197 total cpu time spent up to now is 347.3 secs Computing kpt #: 198 total cpu time spent up to now is 348.8 secs Computing kpt #: 199 total cpu time spent up to now is 350.7 secs Computing kpt #: 200 total cpu time spent up to now is 352.6 secs Computing kpt #: 201 total cpu time spent up to now is 354.3 secs Computing kpt #: 202 total cpu time spent up to now is 356.1 secs Computing kpt #: 203 total cpu time spent up to now is 357.8 secs Computing kpt #: 204 total cpu time spent up to now is 359.2 secs Computing kpt #: 205 total cpu time spent up to now is 361.1 secs Computing kpt #: 206 total cpu time spent up to now is 363.0 secs Computing kpt #: 207 total cpu time spent up to now is 364.8 secs Computing kpt #: 208 total cpu time spent up to now is 366.1 secs Computing kpt #: 209 total cpu time spent up to now is 367.8 secs Computing kpt #: 210 total cpu time spent up to now is 369.5 secs Computing kpt #: 211 total cpu time spent up to now is 371.5 secs Computing kpt #: 212 total cpu time spent up to now is 373.2 secs Computing kpt #: 213 total cpu time spent up to now is 374.8 secs Computing kpt #: 214 total cpu time spent up to now is 376.1 secs Computing kpt #: 215 total cpu time spent up to now is 377.5 secs Computing kpt #: 216 total cpu time spent up to now is 378.9 secs Computing kpt #: 217 total cpu time spent up to now is 380.3 secs Computing kpt #: 218 total cpu time spent up to now is 381.8 secs Computing kpt #: 219 total cpu time spent up to now is 383.3 secs Computing kpt #: 220 total cpu time spent up to now is 384.7 secs Computing kpt #: 221 total cpu time spent up to now is 386.2 secs Computing kpt #: 222 total cpu time spent up to now is 387.7 secs Computing kpt #: 223 total cpu time spent up to now is 389.1 secs Computing kpt #: 224 total cpu time spent up to now is 390.6 secs Computing kpt #: 225 total cpu time spent up to now is 392.3 secs Computing kpt #: 226 total cpu time spent up to now is 393.7 secs Computing kpt #: 227 total cpu time spent up to now is 395.2 secs Computing kpt #: 228 total cpu time spent up to now is 396.6 secs Computing kpt #: 229 total cpu time spent up to now is 398.1 secs Computing kpt #: 230 total cpu time spent up to now is 399.6 secs Computing kpt #: 231 total cpu time spent up to now is 401.1 secs Computing kpt #: 232 total cpu time spent up to now is 402.5 secs Computing kpt #: 233 total cpu time spent up to now is 404.0 secs Computing kpt #: 234 total cpu time spent up to now is 405.4 secs Computing kpt #: 235 total cpu time spent up to now is 406.9 secs Computing kpt #: 236 total cpu time spent up to now is 408.4 secs Computing kpt #: 237 total cpu time spent up to now is 409.8 secs Computing kpt #: 238 total cpu time spent up to now is 411.3 secs Computing kpt #: 239 total cpu time spent up to now is 412.7 secs Computing kpt #: 240 total cpu time spent up to now is 413.7 secs Computing kpt #: 241 total cpu time spent up to now is 414.8 secs Computing kpt #: 242 total cpu time spent up to now is 415.9 secs Computing kpt #: 243 total cpu time spent up to now is 417.0 secs Computing kpt #: 244 total cpu time spent up to now is 418.1 secs Computing kpt #: 245 total cpu time spent up to now is 419.2 secs Computing kpt #: 246 total cpu time spent up to now is 420.4 secs Computing kpt #: 247 total cpu time spent up to now is 421.4 secs Computing kpt #: 248 total cpu time spent up to now is 422.5 secs Computing kpt #: 249 total cpu time spent up to now is 423.7 secs Computing kpt #: 250 total cpu time spent up to now is 424.9 secs Computing kpt #: 251 total cpu time spent up to now is 426.0 secs Computing kpt #: 252 total cpu time spent up to now is 427.2 secs Computing kpt #: 253 total cpu time spent up to now is 428.3 secs Computing kpt #: 254 total cpu time spent up to now is 429.5 secs Computing kpt #: 255 total cpu time spent up to now is 430.9 secs Computing kpt #: 256 total cpu time spent up to now is 432.3 secs Computing kpt #: 257 total cpu time spent up to now is 433.5 secs Computing kpt #: 258 total cpu time spent up to now is 434.9 secs Computing kpt #: 259 total cpu time spent up to now is 436.3 secs Computing kpt #: 260 total cpu time spent up to now is 437.6 secs Computing kpt #: 261 total cpu time spent up to now is 439.1 secs Computing kpt #: 262 total cpu time spent up to now is 440.5 secs Computing kpt #: 263 total cpu time spent up to now is 441.9 secs Computing kpt #: 264 total cpu time spent up to now is 443.3 secs Computing kpt #: 265 total cpu time spent up to now is 444.7 secs Computing kpt #: 266 total cpu time spent up to now is 446.2 secs Computing kpt #: 267 total cpu time spent up to now is 447.7 secs Computing kpt #: 268 total cpu time spent up to now is 449.1 secs Computing kpt #: 269 total cpu time spent up to now is 450.7 secs Computing kpt #: 270 total cpu time spent up to now is 452.1 secs Computing kpt #: 271 total cpu time spent up to now is 453.5 secs Computing kpt #: 272 total cpu time spent up to now is 455.0 secs Computing kpt #: 273 total cpu time spent up to now is 456.6 secs Computing kpt #: 274 total cpu time spent up to now is 458.0 secs Computing kpt #: 275 total cpu time spent up to now is 459.6 secs Computing kpt #: 276 total cpu time spent up to now is 461.0 secs Computing kpt #: 277 total cpu time spent up to now is 462.4 secs Computing kpt #: 278 total cpu time spent up to now is 464.0 secs Computing kpt #: 279 total cpu time spent up to now is 465.4 secs Computing kpt #: 280 total cpu time spent up to now is 466.9 secs Computing kpt #: 281 total cpu time spent up to now is 468.5 secs Computing kpt #: 282 total cpu time spent up to now is 469.9 secs Computing kpt #: 283 total cpu time spent up to now is 471.4 secs Computing kpt #: 284 total cpu time spent up to now is 473.1 secs Computing kpt #: 285 total cpu time spent up to now is 474.7 secs Computing kpt #: 286 total cpu time spent up to now is 476.1 secs Computing kpt #: 287 total cpu time spent up to now is 477.6 secs Computing kpt #: 288 total cpu time spent up to now is 479.1 secs Computing kpt #: 289 total cpu time spent up to now is 480.4 secs ethr = 2.94E-11, avg # of iterations = 47.0 total cpu time spent up to now is 480.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4205 PWs) bands (ev): -20.0223 -20.0223 -15.7456 -15.7456 -12.6814 -12.6814 -12.6163 -12.6163 -4.8656 -4.8656 -4.7155 -4.7155 -3.8802 -3.8802 -3.8622 -3.8622 -1.8013 -1.8013 -1.3187 -1.3187 -1.1360 -1.1360 2.9684 2.9684 2.9772 2.9772 3.3067 3.3067 3.3440 3.3440 3.3524 3.3524 3.4946 3.4946 10.0326 10.0326 11.1186 11.1186 11.5852 11.5852 11.8604 11.8604 k = 0.0143-0.0001-0.0001 ( 4201 PWs) bands (ev): -20.0223 -20.0223 -15.7455 -15.7453 -12.6820 -12.6812 -12.6165 -12.6165 -4.8692 -4.8658 -4.7163 -4.7151 -3.8826 -3.8783 -3.8619 -3.8619 -1.8132 -1.7867 -1.3184 -1.3184 -1.1472 -1.1188 2.9677 2.9678 2.9764 2.9766 3.2925 3.3142 3.3286 3.3391 3.3589 3.3717 3.4945 3.4949 10.0310 10.0373 11.1149 11.1173 11.5815 11.5823 11.8604 11.8635 k = 0.0286-0.0001-0.0001 ( 4203 PWs) bands (ev): -20.0223 -20.0222 -15.7449 -15.7445 -12.6831 -12.6814 -12.6171 -12.6171 -4.8768 -4.8701 -4.7177 -4.7152 -3.8852 -3.8768 -3.8613 -3.8611 -1.8223 -1.7701 -1.3178 -1.3175 -1.1522 -1.0957 2.9654 2.9657 2.9744 2.9748 3.2746 3.3033 3.3215 3.3354 3.3743 3.3923 3.4946 3.4955 10.0323 10.0452 11.1061 11.1115 11.5714 11.5729 11.8638 11.8684 k = 0.0429-0.0002-0.0002 ( 4208 PWs) bands (ev): -20.0221 -20.0221 -15.7438 -15.7432 -12.6846 -12.6821 -12.6181 -12.6180 -4.8881 -4.8785 -4.7196 -4.7154 -3.8880 -3.8759 -3.8604 -3.8596 -1.8285 -1.7519 -1.3169 -1.3160 -1.1504 -1.0670 2.9615 2.9620 2.9711 2.9719 3.2550 3.2816 3.3223 3.3329 3.3913 3.4123 3.4949 3.4963 10.0362 10.0563 11.0919 11.1013 11.5559 11.5580 11.8700 11.8745 k = 0.0571-0.0003-0.0003 ( 4212 PWs) bands (ev): -20.0220 -20.0220 -15.7423 -15.7414 -12.6867 -12.6833 -12.6195 -12.6193 -4.9031 -4.8911 -4.7218 -4.7155 -3.8908 -3.8753 -3.8593 -3.8578 -1.8321 -1.7331 -1.3158 -1.3140 -1.1413 -1.0326 2.9559 2.9567 2.9668 2.9680 3.2348 3.2595 3.3224 3.3308 3.4085 3.4314 3.4954 3.4972 10.0423 10.0704 11.0720 11.0870 11.5359 11.5385 11.8784 11.8821 k = 0.0714-0.0004-0.0004 ( 4218 PWs) bands (ev): -20.0218 -20.0217 -15.7402 -15.7392 -12.6893 -12.6850 -12.6211 -12.6208 -4.9217 -4.9077 -4.7241 -4.7155 -3.8936 -3.8749 -3.8580 -3.8557 -1.8331 -1.7146 -1.3146 -1.3116 -1.1240 -0.9928 2.9488 2.9497 2.9614 2.9631 3.2148 3.2376 3.3218 3.3288 3.4251 3.4494 3.4962 3.4983 10.0500 10.0876 11.0462 11.0691 11.5128 11.5152 11.8888 11.8916 k = 0.0857-0.0004-0.0004 ( 4222 PWs) bands (ev): -20.0215 -20.0215 -15.7378 -15.7365 -12.6926 -12.6874 -12.6229 -12.6224 -4.9436 -4.9281 -4.7264 -4.7153 -3.8964 -3.8747 -3.8565 -3.8534 -1.8319 -1.6971 -1.3133 -1.3092 -1.0981 -0.9475 2.9401 2.9411 2.9548 2.9571 3.1954 3.2164 3.3206 3.3266 3.4409 3.4663 3.4970 3.4995 10.0587 10.1075 11.0141 11.0480 11.4875 11.4891 11.9011 11.9033 k = 0.1000-0.0005-0.0005 ( 4222 PWs) bands (ev): -20.0212 -20.0212 -15.7349 -15.7334 -12.6965 -12.6904 -12.6249 -12.6241 -4.9686 -4.9519 -4.7286 -4.7147 -3.8989 -3.8744 -3.8549 -3.8510 -1.8288 -1.6814 -1.3119 -1.3068 -1.0632 -0.8971 2.9300 2.9312 2.9469 2.9499 3.1769 3.1961 3.3189 3.3242 3.4557 3.4818 3.4981 3.5008 10.0673 10.1298 10.9760 11.0245 11.4609 11.4609 11.9155 11.9172 k = 0.1143-0.0006-0.0006 ( 4224 PWs) bands (ev): -20.0209 -20.0209 -15.7316 -15.7299 -12.7011 -12.6941 -12.6268 -12.6258 -4.9964 -4.9787 -4.7305 -4.7139 -3.9013 -3.8740 -3.8533 -3.8487 -1.8243 -1.6677 -1.3104 -1.3046 -1.0195 -0.8418 2.9188 2.9200 2.9375 2.9414 3.1598 3.1771 3.3167 3.3214 3.4693 3.4947 3.5007 3.5022 10.0746 10.1538 10.9318 10.9995 11.4313 11.4339 11.9319 11.9334 k = 0.1286-0.0007-0.0006 ( 4217 PWs) bands (ev): -20.0205 -20.0205 -15.7279 -15.7261 -12.7064 -12.6986 -12.6286 -12.6274 -5.0265 -5.0081 -4.7322 -4.7128 -3.9035 -3.8736 -3.8515 -3.8464 -1.8186 -1.6563 -1.3089 -1.3026 -0.9675 -0.7818 2.9066 2.9079 2.9268 2.9315 3.1443 3.1596 3.3142 3.3184 3.4814 3.4985 3.5038 3.5109 10.0790 10.1786 10.8824 10.9745 11.4009 11.4071 11.9505 11.9516 k = 0.1429-0.0007-0.0007 ( 4213 PWs) bands (ev): -20.0201 -20.0201 -15.7238 -15.7219 -12.7124 -12.7039 -12.6303 -12.6289 -5.0585 -5.0396 -4.7336 -4.7116 -3.9055 -3.8730 -3.8497 -3.8441 -1.8120 -1.6469 -1.3074 -1.3008 -0.9080 -0.7176 2.8936 2.8948 2.9146 2.9202 3.1305 3.1438 3.3112 3.3151 3.4916 3.4996 3.5059 3.5225 10.0787 10.2029 10.8290 10.9512 11.3703 11.3810 11.9711 11.9719 k = 0.1571-0.0008-0.0008 ( 4207 PWs) bands (ev): -20.0196 -20.0196 -15.7194 -15.7173 -12.7191 -12.7099 -12.6318 -12.6303 -5.0921 -5.0728 -4.7347 -4.7103 -3.9072 -3.8724 -3.8478 -3.8419 -1.8048 -1.6393 -1.3058 -1.2990 -0.8420 -0.6495 2.8798 2.8811 2.9010 2.9076 3.1185 3.1298 3.3079 3.3115 3.4985 3.5003 3.5099 3.5331 10.0715 10.2243 10.7740 10.9316 11.3399 11.3559 11.9937 11.9939 k = 0.1714-0.0009-0.0009 ( 4207 PWs) bands (ev): -20.0192 -20.0191 -15.7147 -15.7125 -12.7265 -12.7167 -12.6331 -12.6315 -5.1268 -5.1072 -4.7355 -4.7090 -3.9086 -3.8717 -3.8458 -3.8398 -1.7971 -1.6333 -1.3041 -1.2973 -0.7703 -0.5782 2.8655 2.8668 2.8865 2.8938 3.1083 3.1177 3.3043 3.3076 3.5007 3.5015 3.5164 3.5423 10.0555 10.2391 10.7213 10.9179 11.3101 11.3322 12.0151 12.0181 k = 0.1857-0.0009-0.0009 ( 4207 PWs) bands (ev): -20.0187 -20.0187 -15.7097 -15.7074 -12.7344 -12.7242 -12.6342 -12.6325 -5.1622 -5.1424 -4.7360 -4.7076 -3.9097 -3.8709 -3.8438 -3.8378 -1.7892 -1.6286 -1.3024 -1.2958 -0.6941 -0.5041 2.8508 2.8521 2.8711 2.8792 3.0998 3.1075 3.3004 3.3034 3.5010 3.5027 3.5232 3.5503 10.0289 10.2414 10.6769 10.9118 11.2812 11.3101 12.0225 12.0440 k = 0.2000-0.0010-0.0010 ( 4209 PWs) bands (ev): -20.0182 -20.0181 -15.7045 -15.7021 -12.7428 -12.7323 -12.6351 -12.6333 -5.1979 -5.1781 -4.7362 -4.7062 -3.9106 -3.8700 -3.8418 -3.8359 -1.7811 -1.6249 -1.3008 -1.2942 -0.6143 -0.4277 2.8359 2.8371 2.8553 2.8639 3.0930 3.0990 3.2962 3.2990 3.5009 3.5031 3.5294 3.5571 9.9911 10.2242 10.6481 10.9143 11.2535 11.2897 12.0216 12.0668 k = 0.2143-0.0011-0.0011 ( 4209 PWs) bands (ev): -20.0176 -20.0176 -15.6991 -15.6966 -12.7516 -12.7409 -12.6358 -12.6340 -5.2337 -5.2140 -4.7363 -4.7049 -3.9111 -3.8692 -3.8397 -3.8340 -1.7729 -1.6221 -1.2990 -1.2927 -0.5317 -0.3497 2.8208 2.8221 2.8393 2.8483 3.0876 3.0922 3.2919 3.2944 3.5007 3.5030 3.5347 3.5627 9.9420 10.1836 10.6392 10.9255 11.2270 11.2712 12.0192 12.0744 k = 0.2286-0.0012-0.0012 ( 4209 PWs) bands (ev): -20.0171 -20.0171 -15.6936 -15.6910 -12.7608 -12.7499 -12.6364 -12.6346 -5.2691 -5.2496 -4.7360 -4.7037 -3.9114 -3.8683 -3.8377 -3.8323 -1.7648 -1.6199 -1.2973 -1.2912 -0.4471 -0.2707 2.8057 2.8071 2.8234 2.8327 3.0835 3.0868 3.2873 3.2896 3.5001 3.5026 3.5389 3.5671 9.8827 10.1217 10.6480 10.9446 11.2020 11.2549 12.0165 12.0803 k = 0.2429-0.0012-0.0012 ( 4211 PWs) bands (ev): -20.0166 -20.0165 -15.6879 -15.6853 -12.7702 -12.7593 -12.6368 -12.6351 -5.3040 -5.2848 -4.7356 -4.7025 -3.9114 -3.8674 -3.8356 -3.8306 -1.7567 -1.6183 -1.2956 -1.2897 -0.3615 -0.1913 2.7908 2.7923 2.8078 2.8173 3.0806 3.0828 3.2827 3.2848 3.4994 3.5019 3.5422 3.5703 9.8147 10.0444 10.6690 10.9700 11.1790 11.2410 12.0141 12.0861 k = 0.2571-0.0013-0.0013 ( 4210 PWs) bands (ev): -20.0160 -20.0160 -15.6822 -15.6795 -12.7797 -12.7689 -12.6371 -12.6355 -5.3380 -5.3192 -4.7349 -4.7015 -3.9111 -3.8666 -3.8336 -3.8291 -1.7487 -1.6172 -1.2939 -1.2882 -0.2754 -0.1121 2.7761 2.7780 2.7928 2.8025 3.0789 3.0801 3.2779 3.2799 3.4984 3.5009 3.5446 3.5726 9.7398 9.9571 10.6969 10.9995 11.1587 11.2298 12.0123 12.0921 k = 0.2714-0.0014-0.0014 ( 4202 PWs) bands (ev): -20.0155 -20.0154 -15.6764 -15.6738 -12.7893 -12.7786 -12.6373 -12.6358 -5.3710 -5.3527 -4.7341 -4.7006 -3.9105 -3.8658 -3.8316 -3.8276 -1.7409 -1.6165 -1.2922 -1.2868 -0.1898 -0.0338 2.7619 2.7641 2.7785 2.7883 3.0783 3.0786 3.2732 3.2749 3.4972 3.4997 3.5461 3.5738 9.6598 9.8636 10.7279 11.0295 11.1432 11.2217 12.0115 12.0988 k = 0.2857-0.0014-0.0014 ( 4204 PWs) bands (ev): -20.0149 -20.0149 -15.6706 -15.6680 -12.7988 -12.7883 -12.6375 -12.6360 -5.4028 -5.3851 -4.7331 -4.6998 -3.9097 -3.8652 -3.8297 -3.8262 -1.7332 -1.6161 -1.2905 -1.2855 -0.1052 0.0429 2.7482 2.7509 2.7651 2.7750 3.0782 3.0786 3.2684 3.2700 3.4958 3.4983 3.5468 3.5741 9.5762 9.7665 10.7592 11.0520 11.1391 11.2171 12.0122 12.1063 k = 0.3000-0.0015-0.0015 ( 4208 PWs) bands (ev): -20.0144 -20.0144 -15.6650 -15.6624 -12.8082 -12.7980 -12.6375 -12.6361 -5.4331 -5.4161 -4.7319 -4.6992 -3.9086 -3.8647 -3.8278 -3.8249 -1.7257 -1.6160 -1.2889 -1.2842 -0.0224 0.1174 2.7351 2.7383 2.7527 2.7626 3.0789 3.0800 3.2637 3.2652 3.4943 3.4966 3.5468 3.5736 9.4908 9.6678 10.7888 11.0568 11.1552 11.2165 12.0144 12.1147 k = 0.3143-0.0016-0.0016 ( 4208 PWs) bands (ev): -20.0139 -20.0139 -15.6594 -15.6569 -12.8174 -12.8076 -12.6375 -12.6363 -5.4618 -5.4457 -4.7306 -4.6988 -3.9073 -3.8644 -3.8260 -3.8236 -1.7184 -1.6163 -1.2874 -1.2829 0.0580 0.1892 2.7227 2.7263 2.7416 2.7513 3.0807 3.0824 3.2591 3.2604 3.4927 3.4949 3.5462 3.5723 9.4049 9.5691 10.8155 11.0482 11.1860 11.2201 12.0187 12.1240 k = 0.3286-0.0017-0.0017 ( 4208 PWs) bands (ev): -20.0134 -20.0134 -15.6540 -15.6516 -12.8262 -12.8169 -12.6375 -12.6363 -5.4888 -5.4735 -4.7291 -4.6985 -3.9058 -3.8642 -3.8243 -3.8224 -1.7113 -1.6168 -1.2859 -1.2818 0.1353 0.2576 2.7111 2.7149 2.7317 2.7412 3.0834 3.0856 3.2547 3.2559 3.4909 3.4931 3.5450 3.5703 9.3198 9.4716 10.8383 11.0350 11.2214 11.2281 12.0253 12.1341 k = 0.3429-0.0017-0.0017 ( 4211 PWs) bands (ev): -20.0129 -20.0129 -15.6488 -15.6465 -12.8347 -12.8258 -12.6375 -12.6364 -5.5140 -5.4997 -4.7275 -4.6984 -3.9041 -3.8643 -3.8226 -3.8213 -1.7044 -1.6176 -1.2845 -1.2807 0.2090 0.3220 2.7003 2.7042 2.7233 2.7322 3.0871 3.0897 3.2504 3.2515 3.4892 3.4912 3.5434 3.5678 9.2370 9.3764 10.8567 11.0210 11.2401 11.2568 12.0342 12.1451 k = 0.3571-0.0018-0.0018 ( 4210 PWs) bands (ev): -20.0125 -20.0125 -15.6439 -15.6417 -12.8426 -12.8344 -12.6374 -12.6364 -5.5372 -5.5239 -4.7259 -4.6985 -3.9022 -3.8645 -3.8211 -3.8202 -1.6978 -1.6187 -1.2831 -1.2797 0.2785 0.3820 2.6903 2.6941 2.7163 2.7244 3.0917 3.0945 3.2464 3.2474 3.4874 3.4893 3.5415 3.5647 9.1574 9.2848 10.8709 11.0071 11.2554 11.2902 12.0458 12.1566 k = 0.3714-0.0019-0.0019 ( 4204 PWs) bands (ev): -20.0121 -20.0121 -15.6392 -15.6372 -12.8500 -12.8424 -12.6373 -12.6364 -5.5584 -5.5462 -4.7242 -4.6987 -3.9002 -3.8650 -3.8198 -3.8192 -1.6913 -1.6200 -1.2818 -1.2787 0.3433 0.4370 2.6812 2.6847 2.7105 2.7178 3.0970 3.1000 3.2426 3.2435 3.4857 3.4875 3.5394 3.5612 9.0822 9.1975 10.8816 10.9939 11.2732 11.3203 12.0598 12.1684 k = 0.3857-0.0020-0.0019 ( 4204 PWs) bands (ev): -20.0117 -20.0117 -15.6349 -15.6331 -12.8568 -12.8499 -12.6372 -12.6364 -5.5774 -5.5665 -4.7224 -4.6991 -3.8980 -3.8658 -3.8185 -3.8182 -1.6851 -1.6216 -1.2807 -1.2779 0.4030 0.4866 2.6729 2.6761 2.7059 2.7123 3.1028 3.1059 3.2392 3.2400 3.4841 3.4857 3.5372 3.5574 9.0125 9.1157 10.8892 10.9816 11.2923 11.3466 12.0760 12.1800 k = 0.4000-0.0020-0.0020 ( 4205 PWs) bands (ev): -20.0114 -20.0114 -15.6310 -15.6294 -12.8629 -12.8567 -12.6371 -12.6364 -5.5943 -5.5846 -4.7205 -4.6997 -3.8957 -3.8667 -3.8174 -3.8174 -1.6791 -1.6235 -1.2796 -1.2772 0.4570 0.5305 2.6656 2.6684 2.7023 2.7078 3.1090 3.1120 3.2361 3.2367 3.4826 3.4840 3.5349 3.5534 8.9493 9.0402 10.8948 10.9703 11.3119 11.3685 12.0940 12.1910 k = 0.4143-0.0021-0.0021 ( 4207 PWs) bands (ev): -20.0111 -20.0111 -15.6275 -15.6261 -12.8682 -12.8628 -12.6370 -12.6364 -5.6089 -5.6005 -4.7187 -4.7005 -3.8933 -3.8679 -3.8166 -3.8165 -1.6734 -1.6257 -1.2787 -1.2766 0.5052 0.5683 2.6591 2.6615 2.6996 2.7042 3.1153 3.1182 3.2333 3.2339 3.4812 3.4825 3.5328 3.5493 8.8933 8.9719 10.8989 10.9599 11.3310 11.3861 12.1131 12.2008 k = 0.4286-0.0022-0.0022 ( 4205 PWs) bands (ev): -20.0108 -20.0108 -15.6245 -15.6233 -12.8727 -12.8682 -12.6369 -12.6364 -5.6212 -5.6141 -4.7168 -4.7014 -3.8909 -3.8693 -3.8158 -3.8157 -1.6679 -1.6281 -1.2778 -1.2761 0.5471 0.5998 2.6537 2.6557 2.6977 2.7014 3.1215 3.1240 3.2309 3.2314 3.4800 3.4811 3.5310 3.5452 8.8456 8.9115 10.9021 10.9506 11.3489 11.3994 12.1326 12.2090 k = 0.4429-0.0022-0.0022 ( 4198 PWs) bands (ev): -20.0106 -20.0106 -15.6220 -15.6210 -12.8764 -12.8727 -12.6368 -12.6364 -5.6312 -5.6255 -4.7149 -4.7024 -3.8885 -3.8709 -3.8152 -3.8150 -1.6627 -1.6308 -1.2771 -1.2757 0.5827 0.6249 2.6492 2.6508 2.6963 2.6992 3.1272 3.1293 3.2290 3.2294 3.4791 3.4800 3.5296 3.5413 8.8067 8.8598 10.9049 10.9422 11.3654 11.4085 12.1517 12.2149 k = 0.4571-0.0023-0.0023 ( 4200 PWs) bands (ev): -20.0104 -20.0104 -15.6199 -15.6192 -12.8792 -12.8764 -12.6367 -12.6364 -5.6389 -5.6346 -4.7131 -4.7036 -3.8860 -3.8726 -3.8147 -3.8145 -1.6578 -1.6338 -1.2765 -1.2754 0.6117 0.6434 2.6457 2.6469 2.6955 2.6976 3.1321 3.1338 3.2275 3.2278 3.4783 3.4790 3.5287 3.5377 8.7773 8.8173 10.9077 10.9348 11.3799 11.4137 12.1694 12.2181 k = 0.4714-0.0024-0.0024 ( 4198 PWs) bands (ev): -20.0103 -20.0103 -15.6184 -15.6179 -12.8811 -12.8792 -12.6366 -12.6364 -5.6441 -5.6412 -4.7113 -4.7049 -3.8836 -3.8746 -3.8143 -3.8142 -1.6531 -1.6371 -1.2760 -1.2753 0.6340 0.6551 2.6433 2.6441 2.6951 2.6965 3.1359 3.1371 3.2264 3.2266 3.4778 3.4783 3.5285 3.5346 8.7579 8.7847 10.9107 10.9284 11.3922 11.4155 12.1852 12.2183 k = 0.4857-0.0025-0.0024 ( 4202 PWs) bands (ev): -20.0102 -20.0102 -15.6175 -15.6172 -12.8820 -12.8811 -12.6366 -12.6365 -5.6470 -5.6456 -4.7096 -4.7064 -3.8812 -3.8767 -3.8141 -3.8140 -1.6487 -1.6407 -1.2756 -1.2753 0.6495 0.6601 2.6419 2.6423 2.6950 2.6956 3.1384 3.1390 3.2258 3.2259 3.4776 3.4778 3.5289 3.5320 8.7488 8.7622 10.9141 10.9228 11.4021 11.4139 12.1983 12.2150 k = 0.5000-0.0025-0.0025 ( 4204 PWs) bands (ev): -20.0102 -20.0102 -15.6171 -15.6171 -12.8820 -12.8820 -12.6365 -12.6365 -5.6475 -5.6475 -4.7080 -4.7080 -3.8789 -3.8789 -3.8140 -3.8140 -1.6445 -1.6445 -1.2754 -1.2754 0.6582 0.6582 2.6416 2.6416 2.6952 2.6952 3.1395 3.1395 3.2256 3.2256 3.4776 3.4776 3.5301 3.5301 8.7503 8.7503 10.9181 10.9181 11.4094 11.4094 12.2084 12.2084 k = 0.5000-0.0025-0.0025 ( 4204 PWs) bands (ev): -20.0102 -20.0102 -15.6171 -15.6171 -12.8820 -12.8820 -12.6365 -12.6365 -5.6475 -5.6475 -4.7080 -4.7080 -3.8789 -3.8789 -3.8140 -3.8140 -1.6445 -1.6445 -1.2754 -1.2754 0.6582 0.6582 2.6416 2.6416 2.6952 2.6952 3.1395 3.1395 3.2256 3.2256 3.4776 3.4776 3.5301 3.5301 8.7503 8.7503 10.9181 10.9181 11.4094 11.4094 12.2084 12.2084 k = 0.5000 0.0076-0.0127 ( 4212 PWs) bands (ev): -20.0102 -20.0102 -15.6169 -15.6166 -12.8826 -12.8816 -12.6375 -12.6362 -5.6503 -5.6485 -4.7093 -4.7067 -3.8800 -3.8778 -3.8153 -3.8128 -1.6631 -1.6220 -1.2956 -1.2512 0.6552 0.6619 2.6298 2.6361 2.6987 2.7042 3.1382 3.1411 3.2230 3.2254 3.4771 3.4773 3.5303 3.5369 8.7465 8.7516 10.8982 10.9314 11.3931 11.4211 12.2059 12.2138 k = 0.5000 0.0177-0.0228 ( 4206 PWs) bands (ev): -20.0101 -20.0101 -15.6162 -15.6156 -12.8833 -12.8812 -12.6393 -12.6366 -5.6570 -5.6533 -4.7108 -4.7056 -3.8811 -3.8768 -3.8168 -3.8117 -1.6775 -1.5954 -1.3117 -1.2232 0.6530 0.6664 2.6091 2.6179 2.7103 2.7177 3.1372 3.1428 3.2182 3.2230 3.4763 3.4774 3.5373 3.5494 8.7402 8.7506 10.8717 10.9377 11.3725 11.4283 12.2065 12.2218 k = 0.5000 0.0278-0.0330 ( 4204 PWs) bands (ev): -20.0101 -20.0101 -15.6149 -15.6140 -12.8842 -12.8811 -12.6417 -12.6376 -5.6674 -5.6618 -4.7123 -4.7047 -3.8823 -3.8759 -3.8183 -3.8107 -1.6879 -1.5650 -1.3237 -1.1914 0.6516 0.6716 2.5844 2.5944 2.7226 2.7307 3.1363 3.1440 3.2119 3.2191 3.4761 3.4788 3.5496 3.5660 8.7316 8.7472 10.8390 10.9369 11.3478 11.4309 12.2102 12.2324 k = 0.5000 0.0379-0.0431 ( 4212 PWs) bands (ev): -20.0099 -20.0099 -15.6130 -15.6118 -12.8851 -12.8810 -12.6448 -12.6394 -5.6815 -5.6741 -4.7139 -4.7040 -3.8834 -3.8752 -3.8200 -3.8099 -1.6940 -1.5310 -1.3315 -1.1560 0.6508 0.6776 2.5575 2.5682 2.7330 2.7414 3.1349 3.1439 3.2052 3.2154 3.4775 3.4819 3.5656 3.5856 8.7205 8.7414 10.8001 10.9287 11.3193 11.4289 12.2173 12.2451 k = 0.5000 0.0480-0.0533 ( 4214 PWs) bands (ev): -20.0098 -20.0098 -15.6106 -15.6090 -12.8862 -12.8811 -12.6486 -12.6419 -5.6991 -5.6899 -4.7156 -4.7035 -3.8845 -3.8746 -3.8218 -3.8092 -1.6961 -1.4934 -1.3351 -1.1171 0.6508 0.6844 2.5291 2.5404 2.7407 2.7492 3.1321 3.1414 3.1998 3.2135 3.4808 3.4869 3.5844 3.6075 8.7071 8.7333 10.7552 10.9128 11.2873 11.4223 12.2276 12.2600 k = 0.5000 0.0581-0.0634 ( 4216 PWs) bands (ev): -20.0096 -20.0096 -15.6076 -15.6057 -12.8874 -12.8812 -12.6530 -12.6450 -5.7201 -5.7091 -4.7173 -4.7032 -3.8855 -3.8743 -3.8237 -3.8087 -1.6940 -1.4527 -1.3344 -1.0749 0.6515 0.6920 2.4998 2.5114 2.7452 2.7539 3.1272 3.1359 3.1973 3.2145 3.4860 3.4936 3.6053 3.6310 8.6913 8.7229 10.7045 10.8888 11.2525 11.4111 12.2411 12.2770 k = 0.5000 0.0682-0.0736 ( 4216 PWs) bands (ev): -20.0094 -20.0094 -15.6041 -15.6019 -12.8887 -12.8816 -12.6580 -12.6488 -5.7443 -5.7317 -4.7190 -4.7031 -3.8866 -3.8742 -3.8257 -3.8083 -1.6880 -1.4094 -1.3289 -1.0296 0.6529 0.7004 2.4698 2.4817 2.7466 2.7551 3.1202 3.1276 3.1984 3.2184 3.4932 3.5019 3.6276 3.6557 8.6731 8.7102 10.6482 10.8565 11.2152 11.3953 12.2577 12.2959 k = 0.5000 0.0783-0.0837 ( 4228 PWs) bands (ev): -20.0092 -20.0092 -15.6000 -15.5975 -12.8901 -12.8820 -12.6637 -12.6531 -5.7716 -5.7573 -4.7207 -4.7033 -3.8876 -3.8743 -3.8278 -3.8082 -1.6779 -1.3652 -1.3175 -0.9815 0.6549 0.7095 2.4395 2.4516 2.7446 2.7530 3.1116 3.1175 3.2028 3.2248 3.5019 3.5117 3.6510 3.6814 8.6527 8.6954 10.5864 10.8158 11.1758 11.3747 12.2774 12.3167 k = 0.5000 0.0884-0.0939 ( 4232 PWs) bands (ev): -20.0089 -20.0089 -15.5954 -15.5926 -12.8917 -12.8826 -12.6698 -12.6581 -5.8018 -5.7858 -4.7225 -4.7038 -3.8887 -3.8748 -3.8300 -3.8082 -1.6640 -1.3271 -1.2930 -0.9307 0.6576 0.7194 2.4091 2.4212 2.7395 2.7476 3.1024 3.1068 3.2098 3.2328 3.5122 3.5228 3.6753 3.7078 8.6300 8.6785 10.5195 10.7669 11.1343 11.3494 12.2999 12.3395 k = 0.5000 0.0985-0.1040 ( 4234 PWs) bands (ev): -20.0086 -20.0086 -15.5902 -15.5872 -12.8933 -12.8832 -12.6765 -12.6637 -5.8345 -5.8170 -4.7243 -4.7044 -3.8898 -3.8757 -3.8323 -3.8085 -1.6462 -1.3023 -1.2489 -0.8774 0.6610 0.7301 2.3790 2.3911 2.7314 2.7392 3.0929 3.0965 3.2185 3.2421 3.5239 3.5350 3.7001 3.7347 8.6052 8.6595 10.4476 10.7101 11.0909 11.3192 12.3252 12.3643 k = 0.5000 0.1086-0.1142 ( 4234 PWs) bands (ev): -20.0083 -20.0083 -15.5846 -15.5813 -12.8950 -12.8840 -12.6837 -12.6697 -5.8696 -5.8507 -4.7261 -4.7054 -3.8910 -3.8769 -3.8347 -3.8090 -1.6247 -1.2800 -1.1963 -0.8221 0.6649 0.7415 2.3494 2.3612 2.7205 2.7279 3.0833 3.0876 3.2286 3.2522 3.5367 3.5483 3.7254 3.7619 8.5782 8.6386 10.3710 10.6457 11.0453 11.2842 12.3531 12.3911 k = 0.5000 0.1187-0.1244 ( 4234 PWs) bands (ev): -20.0080 -20.0080 -15.5786 -15.5750 -12.8968 -12.8850 -12.6912 -12.6763 -5.9068 -5.8865 -4.7281 -4.7066 -3.8923 -3.8784 -3.8372 -3.8098 -1.5995 -1.2553 -1.1402 -0.7649 0.6694 0.7535 2.3205 2.3320 2.7071 2.7141 3.0741 3.0801 3.2395 3.2628 3.5505 3.5624 3.7508 3.7894 8.5493 8.6157 10.2901 10.5745 10.9974 11.2442 12.3835 12.4199 k = 0.5000 0.1288-0.1345 ( 4236 PWs) bands (ev): -20.0076 -20.0076 -15.5721 -15.5682 -12.8987 -12.8860 -12.6992 -12.6833 -5.9460 -5.9244 -4.7301 -4.7081 -3.8938 -3.8804 -3.8398 -3.8109 -1.5709 -1.2275 -1.0819 -0.7060 0.6745 0.7663 2.2925 2.3036 2.6914 2.6982 3.0658 3.0741 3.2511 3.2739 3.5651 3.5773 3.7765 3.8171 8.5184 8.5911 10.2050 10.4970 10.9468 11.1993 12.4162 12.4507 k = 0.5000 0.1389-0.1447 ( 4244 PWs) bands (ev): -20.0073 -20.0073 -15.5651 -15.5611 -12.9007 -12.8871 -12.7075 -12.6907 -5.9868 -5.9640 -4.7322 -4.7098 -3.8954 -3.8827 -3.8425 -3.8124 -1.5388 -1.1964 -1.0219 -0.6459 0.6801 0.7797 2.2656 2.2763 2.6739 2.6804 3.0586 3.0693 3.2631 3.2852 3.5804 3.5927 3.8021 3.8448 8.4856 8.5647 10.1162 10.4139 10.8935 11.1495 12.4511 12.4834 k = 0.5000 0.1490-0.1548 ( 4240 PWs) bands (ev): -20.0069 -20.0069 -15.5578 -15.5535 -12.9027 -12.8884 -12.7161 -12.6985 -6.0290 -6.0052 -4.7344 -4.7118 -3.8973 -3.8854 -3.8454 -3.8142 -1.5035 -1.1619 -0.9606 -0.5847 0.6861 0.7936 2.2400 2.2502 2.6547 2.6611 3.0527 3.0659 3.2754 3.2967 3.5963 3.6087 3.8278 3.8726 8.4510 8.5367 10.0240 10.3259 10.8372 11.0952 12.4881 12.5180 k = 0.5000 0.1591-0.1650 ( 4240 PWs) bands (ev): -20.0065 -20.0065 -15.5501 -15.5456 -12.9048 -12.8897 -12.7250 -12.7066 -6.0724 -6.0476 -4.7368 -4.7141 -3.8995 -3.8884 -3.8485 -3.8164 -1.4650 -1.1242 -0.8984 -0.5228 0.6925 0.8080 2.2159 2.2256 2.6343 2.6405 3.0480 3.0638 3.2879 3.3083 3.6127 3.6251 3.8533 3.9003 8.4148 8.5071 9.9286 10.2335 10.7779 11.0363 12.5270 12.5544 k = 0.5000 0.1692-0.1751 ( 4236 PWs) bands (ev): -20.0060 -20.0060 -15.5420 -15.5373 -12.9070 -12.8912 -12.7340 -12.7149 -6.1167 -6.0911 -4.7394 -4.7166 -3.9019 -3.8918 -3.8517 -3.8190 -1.4235 -1.0834 -0.8355 -0.4604 0.6992 0.8229 2.1935 2.2026 2.6129 2.6191 3.0447 3.0631 3.3005 3.3201 3.6293 3.6417 3.8787 3.9280 8.3769 8.4761 9.8306 10.1373 10.7156 10.9731 12.5677 12.5925 k = 0.5000 0.1793-0.1853 ( 4232 PWs) bands (ev): -20.0056 -20.0056 -15.5337 -15.5288 -12.9092 -12.8928 -12.7431 -12.7235 -6.1618 -6.1355 -4.7422 -4.7194 -3.9046 -3.8955 -3.8552 -3.8220 -1.3791 -1.0396 -0.7721 -0.3979 0.7063 0.8380 2.1729 2.1814 2.5908 2.5969 3.0427 3.0637 3.3132 3.3318 3.6461 3.6584 3.9039 3.9555 8.3375 8.4437 9.7303 10.0378 10.6505 10.9061 12.6100 12.6323 k = 0.5000 0.1894-0.1954 ( 4230 PWs) bands (ev): -20.0052 -20.0052 -15.5250 -15.5199 -12.9115 -12.8945 -12.7524 -12.7323 -6.2074 -6.1805 -4.7451 -4.7224 -3.9076 -3.8995 -3.8589 -3.8255 -1.3320 -0.9929 -0.7086 -0.3355 0.7135 0.8533 2.1542 2.1622 2.5682 2.5743 3.0420 3.0657 3.3259 3.3436 3.6629 3.6753 3.9290 3.9830 8.2968 8.4100 9.6280 9.9356 10.5827 10.8353 12.6538 12.6735 k = 0.5000 0.1995-0.2056 ( 4232 PWs) bands (ev): -20.0047 -20.0047 -15.5161 -15.5109 -12.9139 -12.8963 -12.7616 -12.7412 -6.2533 -6.2259 -4.7483 -4.7256 -3.9110 -3.9038 -3.8628 -3.8294 -1.2822 -0.9434 -0.6453 -0.2734 0.7208 0.8686 2.1376 2.1451 2.5454 2.5514 3.0428 3.0691 3.3385 3.3553 3.6798 3.6921 3.9538 4.0103 8.2547 8.3751 9.5242 9.8310 10.5123 10.7614 12.6989 12.7162 k = 0.5000 0.2096-0.2157 ( 4238 PWs) bands (ev): -20.0042 -20.0042 -15.5070 -15.5016 -12.9163 -12.8982 -12.7709 -12.7502 -6.2993 -6.2716 -4.7517 -4.7291 -3.9146 -3.9084 -3.8671 -3.8338 -1.2301 -0.8915 -0.5823 -0.2120 0.7282 0.8838 2.1231 2.1302 2.5224 2.5284 3.0449 3.0739 3.3511 3.3671 3.6966 3.7088 3.9783 4.0375 8.2113 8.3391 9.4193 9.7246 10.4397 10.6845 12.7450 12.7600 k = 0.5000 0.2197-0.2259 ( 4238 PWs) bands (ev): -20.0038 -20.0038 -15.4977 -15.4922 -12.9187 -12.9003 -12.7800 -12.7592 -6.3453 -6.3173 -4.7553 -4.7327 -3.9185 -3.9132 -3.8716 -3.8386 -1.1757 -0.8371 -0.5198 -0.1516 0.7355 0.8988 2.1108 2.1176 2.4996 2.5056 3.0485 3.0801 3.3636 3.3788 3.7133 3.7254 4.0026 4.0645 8.1669 8.3020 9.3136 9.6167 10.3652 10.6052 12.7922 12.8050 k = 0.5000 0.2298-0.2360 ( 4238 PWs) bands (ev): -20.0033 -20.0033 -15.4883 -15.4827 -12.9212 -12.9024 -12.7890 -12.7682 -6.3910 -6.3630 -4.7591 -4.7366 -3.9227 -3.9182 -3.8764 -3.8439 -1.1193 -0.7805 -0.4582 -0.0923 0.7428 0.9134 2.1008 2.1073 2.4769 2.4829 3.0536 3.0879 3.3761 3.3905 3.7297 3.7417 4.0266 4.0914 8.1214 8.2641 9.2075 9.5077 10.2890 10.5238 12.8400 12.8509 k = 0.5000 0.2399-0.2462 ( 4234 PWs) bands (ev): -20.0029 -20.0028 -15.4787 -15.4731 -12.9237 -12.9048 -12.7978 -12.7771 -6.4363 -6.4083 -4.7632 -4.7406 -3.9271 -3.9233 -3.8815 -3.8496 -1.0609 -0.7219 -0.3976 -0.0343 0.7498 0.9275 2.0930 2.0993 2.4547 2.4606 3.0603 3.0972 3.3884 3.4021 3.7460 3.7578 4.0504 4.1180 8.0749 8.2252 9.1016 9.3982 10.2115 10.4407 12.8884 12.8977 k = 0.5000 0.2500-0.2563 ( 4234 PWs) bands (ev): -20.0024 -20.0024 -15.4691 -15.4634 -12.9262 -12.9072 -12.8063 -12.7860 -6.4811 -6.4532 -4.7674 -4.7449 -3.9319 -3.9286 -3.8870 -3.8557 -1.0009 -0.6615 -0.3382 0.0219 0.7566 0.9407 2.0874 2.0935 2.4329 2.4388 3.0686 3.1080 3.4005 3.4135 3.7618 3.7736 4.0738 4.1444 8.0276 8.1855 8.9963 9.2884 10.1330 10.3563 12.9371 12.9451 k = 0.5000 0.2601-0.2665 ( 4232 PWs) bands (ev): -20.0019 -20.0019 -15.4595 -15.4537 -12.9288 -12.9098 -12.8145 -12.7947 -6.5252 -6.4975 -4.7717 -4.7492 -3.9368 -3.9339 -3.8927 -3.8621 -0.9394 -0.5994 -0.2802 0.0764 0.7631 0.9532 2.0840 2.0899 2.4117 2.4175 3.0786 3.1205 3.4125 3.4249 3.7774 3.7890 4.0969 4.1705 7.9796 8.1451 8.8919 9.1788 10.0538 10.2711 12.9858 12.9931 k = 0.5000 0.2702-0.2766 ( 4226 PWs) bands (ev): -20.0015 -20.0015 -15.4499 -15.4441 -12.9315 -12.9126 -12.8224 -12.8031 -6.5684 -6.5410 -4.7762 -4.7538 -3.9420 -3.9392 -3.8987 -3.8689 -0.8766 -0.5360 -0.2237 0.1289 0.7692 0.9646 2.0827 2.0883 2.3911 2.3969 3.0904 3.1346 3.4244 3.4361 3.7926 3.8040 4.1197 4.1963 7.9308 8.1040 8.7890 9.0697 9.9744 10.1854 13.0345 13.0414 k = 0.5000 0.2803-0.2868 ( 4230 PWs) bands (ev): -20.0010 -20.0010 -15.4403 -15.4345 -12.9341 -12.9155 -12.8299 -12.8114 -6.6106 -6.5837 -4.7809 -4.7584 -3.9474 -3.9445 -3.9049 -3.8761 -0.8128 -0.4714 -0.1689 0.1792 0.7749 0.9748 2.0832 2.0885 2.3713 2.3770 3.1039 3.1504 3.4359 3.4471 3.8074 3.8186 4.1420 4.2217 7.8815 8.0622 8.6881 8.9614 9.8951 10.0996 13.0828 13.0898 k = 0.5000 0.2904-0.2970 ( 4230 PWs) bands (ev): -20.0006 -20.0006 -15.4308 -15.4251 -12.9368 -12.9186 -12.8369 -12.8194 -6.6517 -6.6253 -4.7856 -4.7632 -3.9530 -3.9497 -3.9113 -3.8835 -0.7482 -0.4058 -0.1160 0.2271 0.7802 0.9838 2.0855 2.0904 2.3524 2.3579 3.1193 3.1678 3.4472 3.4579 3.8217 3.8327 4.1639 4.2466 7.8317 8.0198 8.5897 8.8545 9.8162 10.0140 13.1306 13.1380 k = 0.5000 0.3005-0.3071 ( 4228 PWs) bands (ev): -20.0002 -20.0002 -15.4214 -15.4158 -12.9395 -12.9218 -12.8435 -12.8271 -6.6915 -6.6658 -4.7903 -4.7680 -3.9587 -3.9549 -3.9179 -3.8911 -0.6830 -0.3395 -0.0650 0.2725 0.7851 0.9915 2.0891 2.0938 2.3343 2.3396 3.1366 3.1869 3.4583 3.4685 3.8357 3.8464 4.1854 4.2711 7.7815 7.9767 8.4943 8.7492 9.7380 9.9291 13.1777 13.1857 k = 0.5000 0.3106-0.3173 ( 4236 PWs) bands (ev): -19.9998 -19.9998 -15.4122 -15.4066 -12.9422 -12.9251 -12.8496 -12.8345 -6.7300 -6.7051 -4.7951 -4.7729 -3.9644 -3.9600 -3.9245 -3.8989 -0.6175 -0.2728 -0.0162 0.3154 0.7896 0.9977 2.0939 2.0984 2.3171 2.3222 3.1557 3.2075 3.4690 3.4787 3.8491 3.8596 4.2064 4.2948 7.7311 7.9330 8.4025 8.6460 9.6610 9.8451 13.2240 13.2323 k = 0.5000 0.3207-0.3274 ( 4228 PWs) bands (ev): -19.9994 -19.9994 -15.4033 -15.3978 -12.9450 -12.9285 -12.8553 -12.8415 -6.7671 -6.7430 -4.7998 -4.7779 -3.9700 -3.9650 -3.9313 -3.9068 -0.5519 -0.2058 0.0305 0.3555 0.7937 1.0024 2.0997 2.1040 2.3009 2.3059 3.1766 3.2296 3.4794 3.4887 3.8621 3.8723 4.2268 4.3178 7.6806 7.8887 8.3148 8.5452 9.5855 9.7625 13.2690 13.2777 k = 0.5000 0.3308-0.3376 ( 4218 PWs) bands (ev): -19.9990 -19.9990 -15.3945 -15.3891 -12.9477 -12.9320 -12.8604 -12.8481 -6.8026 -6.7794 -4.8045 -4.7829 -3.9756 -3.9699 -3.9380 -3.9149 -0.4865 -0.1390 0.0749 0.3929 0.7974 1.0056 2.1060 2.1103 2.2858 2.2905 3.1993 3.2531 3.4894 3.4983 3.8746 3.8844 4.2466 4.3399 7.6303 7.8438 8.2317 8.4473 9.5118 9.6816 13.3125 13.3212 k = 0.5000 0.3409-0.3477 ( 4216 PWs) bands (ev): -19.9986 -19.9986 -15.3860 -15.3808 -12.9505 -12.9355 -12.8652 -12.8543 -6.8364 -6.8142 -4.8091 -4.7879 -3.9810 -3.9747 -3.9446 -3.9230 -0.4216 -0.0724 0.1169 0.4274 0.8008 1.0072 2.1126 2.1172 2.2716 2.2761 3.2236 3.2778 3.4990 3.5075 3.8865 3.8960 4.2657 4.3610 7.5802 7.7983 8.1536 8.3525 9.4404 9.6027 13.3539 13.3624 k = 0.5000 0.3510-0.3579 ( 4220 PWs) bands (ev): -19.9983 -19.9983 -15.3779 -15.3729 -12.9532 -12.9391 -12.8695 -12.8601 -6.8686 -6.8474 -4.8135 -4.7928 -3.9863 -3.9794 -3.9512 -3.9310 -0.3575 -0.0066 0.1564 0.4592 0.8037 1.0071 2.1194 2.1243 2.2586 2.2628 3.2493 3.3036 3.5082 3.5162 3.8979 3.9070 4.2841 4.3807 7.5308 7.7522 8.0810 8.2615 9.3715 9.5262 13.3928 13.4008 k = 0.5000 0.3611-0.3680 ( 4228 PWs) bands (ev): -19.9979 -19.9979 -15.3701 -15.3653 -12.9558 -12.9426 -12.8734 -12.8654 -6.8988 -6.8788 -4.8177 -4.7977 -3.9913 -3.9838 -3.9576 -3.9390 -0.2944 0.0583 0.1933 0.4881 0.8062 1.0054 2.1261 2.1315 2.2467 2.2506 3.2763 3.3300 3.5170 3.5245 3.9088 3.9175 4.3016 4.3990 7.4825 7.7057 8.0141 8.1746 9.3056 9.4523 13.4286 13.4359 k = 0.5000 0.3712-0.3782 ( 4232 PWs) bands (ev): -19.9976 -19.9976 -15.3626 -15.3581 -12.9584 -12.9460 -12.8769 -12.8703 -6.9272 -6.9084 -4.8217 -4.8025 -3.9961 -3.9881 -3.9638 -3.9469 -0.2327 0.1216 0.2278 0.5144 0.8083 1.0018 2.1327 2.1384 2.2358 2.2394 3.3042 3.3570 3.5253 3.5323 3.9191 3.9273 4.3182 4.4157 7.4356 7.6591 7.9527 8.0922 9.2430 9.3814 13.4606 13.4672 k = 0.5000 0.3813-0.3883 ( 4232 PWs) bands (ev): -19.9973 -19.9973 -15.3556 -15.3514 -12.9609 -12.9493 -12.8801 -12.8748 -6.9536 -6.9361 -4.8255 -4.8072 -4.0005 -3.9921 -3.9697 -3.9545 -0.1726 0.1826 0.2603 0.5383 0.8099 0.9965 2.1388 2.1450 2.2261 2.2294 3.3328 3.3842 3.5332 3.5396 3.9288 3.9366 4.3339 4.4306 7.3909 7.6125 7.8969 8.0148 9.1841 9.3138 13.4885 13.4945 k = 0.5000 0.3914-0.3985 ( 4230 PWs) bands (ev): -19.9971 -19.9971 -15.3491 -15.3451 -12.9632 -12.9525 -12.8830 -12.8788 -6.9780 -6.9617 -4.8290 -4.8118 -4.0046 -3.9958 -3.9752 -3.9619 -0.1145 0.2390 0.2926 0.5600 0.8107 0.9892 2.1446 2.1511 2.2175 2.2205 3.3617 3.4111 3.5405 3.5463 3.9379 3.9452 4.3487 4.4435 7.3488 7.5664 7.8464 7.9430 9.1292 9.2499 13.5122 13.5177 k = 0.5000 0.4015-0.4086 ( 4224 PWs) bands (ev): -19.9968 -19.9968 -15.3430 -15.3393 -12.9654 -12.9555 -12.8856 -12.8824 -7.0003 -6.9854 -4.8322 -4.8161 -4.0084 -3.9993 -3.9805 -3.9690 -0.0586 0.2842 0.3307 0.5799 0.8108 0.9800 2.1498 2.1565 2.2100 2.2128 3.3904 3.4374 3.5473 3.5526 3.9464 3.9531 4.3624 4.4542 7.3101 7.5211 7.8009 7.8771 9.0786 9.1899 13.5318 13.5370 k = 0.5000 0.4116-0.4188 ( 4218 PWs) bands (ev): -19.9966 -19.9966 -15.3374 -15.3341 -12.9674 -12.9583 -12.8879 -12.8855 -7.0204 -7.0069 -4.8350 -4.8202 -4.0117 -4.0024 -3.9853 -3.9758 -0.0052 0.3133 0.3791 0.5983 0.8098 0.9687 2.1544 2.1612 2.2036 2.2061 3.4184 3.4626 3.5536 3.5583 3.9542 3.9603 4.3752 4.4627 7.2754 7.4769 7.7599 7.8177 9.0328 9.1342 13.5478 13.5525 k = 0.5000 0.4218-0.4289 ( 4228 PWs) bands (ev): -19.9964 -19.9964 -15.3324 -15.3294 -12.9691 -12.9610 -12.8899 -12.8883 -7.0383 -7.0263 -4.8374 -4.8241 -4.0145 -4.0053 -3.9898 -3.9821 0.0453 0.3324 0.4312 0.6156 0.8078 0.9553 2.1584 2.1650 2.1982 2.2005 3.4453 3.4862 3.5595 3.5637 3.9613 3.9668 4.3870 4.4689 7.2453 7.4341 7.7234 7.7649 8.9920 9.0829 13.5606 13.5647 k = 0.5000 0.4319-0.4391 ( 4230 PWs) bands (ev): -19.9962 -19.9962 -15.3279 -15.3253 -12.9706 -12.9634 -12.8917 -12.8906 -7.0539 -7.0435 -4.8395 -4.8277 -4.0168 -4.0078 -3.9938 -3.9879 0.0927 0.3451 0.4829 0.6322 0.8044 0.9396 2.1617 2.1680 2.1940 2.1960 3.4704 3.5076 3.5648 3.5687 3.9677 3.9725 4.3980 4.4728 7.2203 7.3930 7.6911 7.7192 8.9565 9.0365 13.5707 13.5741 k = 0.5000 0.4420-0.4492 ( 4240 PWs) bands (ev): -19.9961 -19.9961 -15.3240 -15.3217 -12.9718 -12.9656 -12.8933 -12.8926 -7.0673 -7.0584 -4.8412 -4.8310 -4.0186 -4.0100 -3.9973 -3.9931 0.1368 0.3527 0.5327 0.6483 0.7998 0.9216 2.1643 2.1699 2.1910 2.1926 3.4932 3.5262 3.5699 3.5736 3.9733 3.9774 4.4082 4.4745 7.2008 7.3541 7.6630 7.6805 8.9265 8.9952 13.5785 13.5813 k = 0.5000 0.4521-0.4594 ( 4250 PWs) bands (ev): -19.9959 -19.9959 -15.3207 -15.3188 -12.9727 -12.9676 -12.8946 -12.8942 -7.0784 -7.0710 -4.8424 -4.8340 -4.0199 -4.0119 -4.0004 -3.9976 0.1772 0.3554 0.5798 0.6640 0.7938 0.9013 2.1662 2.1709 2.1890 2.1902 3.5130 3.5410 3.5750 3.5784 3.9781 3.9815 4.4177 4.4742 7.1873 7.3178 7.6391 7.6489 8.9023 8.9592 13.5844 13.5865 k = 0.5000 0.4622-0.4696 ( 4248 PWs) bands (ev): -19.9958 -19.9958 -15.3179 -15.3165 -12.9734 -12.9693 -12.8956 -12.8954 -7.0870 -7.0813 -4.8432 -4.8366 -4.0206 -4.0137 -4.0029 -4.0014 0.2139 0.3533 0.6238 0.6792 0.7870 0.8786 2.1674 2.1711 2.1880 2.1887 3.5293 3.5514 3.5806 3.5831 3.9821 3.9847 4.4267 4.4720 7.1797 7.2846 7.6196 7.6243 8.8841 8.9288 13.5886 13.5902 k = 0.5000 0.4723-0.4797 ( 4248 PWs) bands (ev): -19.9958 -19.9958 -15.3158 -15.3148 -12.9737 -12.9708 -12.8964 -12.8964 -7.0934 -7.0893 -4.8436 -4.8388 -4.0207 -4.0153 -4.0049 -4.0043 0.2466 0.3466 0.6635 0.6937 0.7801 0.8539 2.1683 2.1708 2.1876 2.1878 3.5419 3.5573 3.5863 3.5875 3.9852 3.9871 4.4351 4.4683 7.1783 7.2550 7.6045 7.6062 8.8720 8.9042 13.5916 13.5926 k = 0.5000 0.4824-0.4899 ( 4244 PWs) bands (ev): -19.9957 -19.9957 -15.3143 -15.3137 -12.9737 -12.9719 -12.8970 -12.8969 -7.0973 -7.0949 -4.8435 -4.8406 -4.0203 -4.0168 -4.0063 -4.0061 0.2752 0.3353 0.6964 0.7065 0.7758 0.8276 2.1688 2.1703 2.1874 2.1875 3.5507 3.5596 3.5909 3.5912 3.9874 3.9885 4.4430 4.4633 7.1828 7.2295 7.5942 7.5946 8.8661 8.8855 13.5935 13.5941 k = 0.5000 0.4925-0.5000 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3135 -15.3133 -12.9734 -12.9728 -12.8972 -12.8972 -7.0989 -7.0981 -4.8429 -4.8420 -4.0195 -4.0183 -4.0070 -4.0070 0.2996 0.3196 0.7152 0.7157 0.7816 0.8015 2.1693 2.1697 2.1874 2.1874 3.5563 3.5592 3.5934 3.5934 3.9887 3.9891 4.4505 4.4572 7.1931 7.2087 7.5889 7.5889 8.8664 8.8728 13.5945 13.5947 k = 0.5050 0.4975 0.4899 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3135 -15.3133 -12.9734 -12.9728 -12.8972 -12.8972 -7.0989 -7.0981 -4.8429 -4.8420 -4.0195 -4.0183 -4.0070 -4.0070 0.2996 0.3196 0.7152 0.7157 0.7816 0.8015 2.1693 2.1697 2.1874 2.1874 3.5563 3.5592 3.5934 3.5934 3.9887 3.9891 4.4505 4.4572 7.1931 7.2087 7.5889 7.5889 8.8664 8.8728 13.5945 13.5947 k = 0.5000 0.4975 0.4950 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3133 -15.3133 -12.9732 -12.9732 -12.8973 -12.8973 -7.0988 -7.0988 -4.8425 -4.8425 -4.0189 -4.0189 -4.0071 -4.0071 0.3101 0.3101 0.7172 0.7172 0.7902 0.7902 2.1695 2.1695 2.1873 2.1873 3.5580 3.5580 3.5937 3.5937 3.9890 3.9890 4.4539 4.4539 7.2002 7.2002 7.5882 7.5882 8.8689 8.8689 13.5947 13.5947 k = 0.5000 0.4975 0.4950 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3133 -15.3133 -12.9732 -12.9732 -12.8973 -12.8973 -7.0988 -7.0988 -4.8425 -4.8425 -4.0189 -4.0189 -4.0071 -4.0071 0.3101 0.3101 0.7172 0.7172 0.7902 0.7902 2.1695 2.1695 2.1873 2.1873 3.5580 3.5580 3.5937 3.5937 3.9890 3.9890 4.4539 4.4539 7.2002 7.2002 7.5882 7.5882 8.8689 8.8689 13.5947 13.5947 k = 0.4917 0.4892 0.4867 ( 4242 PWs) bands (ev): -19.9957 -19.9957 -15.3137 -15.3137 -12.9730 -12.9730 -12.8971 -12.8971 -7.0977 -7.0977 -4.8423 -4.8423 -4.0185 -4.0185 -4.0069 -4.0069 0.3083 0.3083 0.7153 0.7154 0.7890 0.7890 2.1699 2.1699 2.1876 2.1879 3.5577 3.5577 3.5933 3.5934 3.9886 3.9886 4.4519 4.4519 7.2030 7.2030 7.5910 7.5912 8.8711 8.8711 13.5940 13.5940 k = 0.4833 0.4809 0.4785 ( 4242 PWs) bands (ev): -19.9957 -19.9957 -15.3147 -15.3147 -12.9724 -12.9724 -12.8966 -12.8965 -7.0945 -7.0945 -4.8416 -4.8416 -4.0174 -4.0174 -4.0064 -4.0064 0.3029 0.3029 0.7094 0.7097 0.7856 0.7856 2.1711 2.1711 2.1886 2.1893 3.5568 3.5568 3.5921 3.5923 3.9876 3.9876 4.4456 4.4456 7.2113 7.2113 7.5997 7.6000 8.8777 8.8777 13.5918 13.5918 k = 0.4750 0.4726 0.4702 ( 4236 PWs) bands (ev): -19.9958 -19.9958 -15.3164 -15.3164 -12.9715 -12.9715 -12.8957 -12.8957 -7.0892 -7.0892 -4.8404 -4.8404 -4.0155 -4.0155 -4.0056 -4.0055 0.2939 0.2939 0.6998 0.7001 0.7800 0.7800 2.1732 2.1732 2.1904 2.1914 3.5554 3.5554 3.5903 3.5906 3.9858 3.9858 4.4353 4.4353 7.2251 7.2251 7.6140 7.6145 8.8887 8.8887 13.5881 13.5881 k = 0.4667 0.4643 0.4620 ( 4236 PWs) bands (ev): -19.9959 -19.9959 -15.3188 -15.3188 -12.9702 -12.9702 -12.8945 -12.8944 -7.0817 -7.0817 -4.8387 -4.8387 -4.0128 -4.0128 -4.0044 -4.0043 0.2814 0.2814 0.6864 0.6868 0.7721 0.7721 2.1760 2.1760 2.1930 2.1943 3.5533 3.5533 3.5879 3.5882 3.9833 3.9833 4.4211 4.4211 7.2443 7.2443 7.6341 7.6347 8.9040 8.9040 13.5829 13.5829 k = 0.4583 0.4560 0.4537 ( 4239 PWs) bands (ev): -19.9960 -19.9960 -15.3219 -15.3219 -12.9686 -12.9686 -12.8929 -12.8928 -7.0721 -7.0721 -4.8366 -4.8366 -4.0094 -4.0094 -4.0028 -4.0028 0.2654 0.2654 0.6694 0.6699 0.7620 0.7620 2.1797 2.1797 2.1963 2.1979 3.5507 3.5507 3.5847 3.5851 3.9801 3.9801 4.4030 4.4030 7.2689 7.2689 7.6597 7.6605 8.9236 8.9236 13.5763 13.5763 k = 0.4500 0.4477 0.4455 ( 4239 PWs) bands (ev): -19.9962 -19.9962 -15.3256 -15.3256 -12.9666 -12.9666 -12.8910 -12.8909 -7.0604 -7.0604 -4.8341 -4.8341 -4.0053 -4.0053 -4.0010 -4.0009 0.2460 0.2460 0.6488 0.6494 0.7498 0.7498 2.1841 2.1841 2.2004 2.2023 3.5475 3.5475 3.5809 3.5815 3.9762 3.9762 4.3813 4.3813 7.2987 7.2987 7.6907 7.6918 8.9472 8.9472 13.5681 13.5681 k = 0.4417 0.4394 0.4372 ( 4248 PWs) bands (ev): -19.9963 -19.9963 -15.3300 -15.3300 -12.9643 -12.9643 -12.8887 -12.8886 -7.0466 -7.0466 -4.8312 -4.8312 -4.0006 -4.0006 -3.9988 -3.9987 0.2233 0.2233 0.6249 0.6256 0.7356 0.7356 2.1893 2.1893 2.2053 2.2074 3.5438 3.5438 3.5766 3.5772 3.9716 3.9716 4.3561 4.3561 7.3336 7.3336 7.7271 7.7283 8.9747 8.9747 13.5583 13.5583 k = 0.4333 0.4311 0.4290 ( 4248 PWs) bands (ev): -19.9965 -19.9965 -15.3350 -15.3350 -12.9616 -12.9616 -12.8861 -12.8860 -7.0307 -7.0307 -4.8279 -4.8279 -3.9963 -3.9962 -3.9952 -3.9952 0.1974 0.1974 0.5977 0.5984 0.7194 0.7194 2.1953 2.1953 2.2109 2.2133 3.5396 3.5396 3.5716 3.5724 3.9663 3.9663 4.3279 4.3279 7.3735 7.3735 7.7686 7.7700 9.0061 9.0061 13.5468 13.5468 k = 0.4250 0.4229 0.4207 ( 4260 PWs) bands (ev): -19.9968 -19.9968 -15.3407 -15.3407 -12.9585 -12.9585 -12.8832 -12.8831 -7.0126 -7.0126 -4.8243 -4.8243 -3.9936 -3.9935 -3.9893 -3.9893 0.1684 0.1684 0.5675 0.5682 0.7012 0.7012 2.2021 2.2021 2.2172 2.2198 3.5350 3.5350 3.5662 3.5670 3.9604 3.9604 4.2967 4.2967 7.4182 7.4182 7.8151 7.8167 9.0410 9.0410 13.5331 13.5331 k = 0.4167 0.4146 0.4125 ( 4236 PWs) bands (ev): -19.9970 -19.9970 -15.3469 -15.3469 -12.9551 -12.9551 -12.8799 -12.8798 -6.9925 -6.9925 -4.8203 -4.8203 -3.9905 -3.9904 -3.9828 -3.9828 0.1365 0.1365 0.5344 0.5351 0.6812 0.6812 2.2096 2.2096 2.2243 2.2271 3.5300 3.5300 3.5604 3.5613 3.9539 3.9539 4.2631 4.2631 7.4675 7.4675 7.8663 7.8681 9.0794 9.0794 13.5170 13.5170 k = 0.4083 0.4063 0.4042 ( 4224 PWs) bands (ev): -19.9973 -19.9973 -15.3536 -15.3536 -12.9514 -12.9514 -12.8763 -12.8762 -6.9704 -6.9704 -4.8161 -4.8161 -3.9873 -3.9871 -3.9758 -3.9758 0.1019 0.1019 0.4985 0.4993 0.6594 0.6594 2.2179 2.2179 2.2320 2.2350 3.5245 3.5245 3.5541 3.5551 3.9468 3.9468 4.2271 4.2271 7.5213 7.5213 7.9220 7.9240 9.1210 9.1210 13.4979 13.4979 k = 0.4000 0.3980 0.3960 ( 4215 PWs) bands (ev): -19.9976 -19.9976 -15.3609 -15.3609 -12.9474 -12.9474 -12.8725 -12.8723 -6.9462 -6.9462 -4.8116 -4.8116 -3.9837 -3.9836 -3.9684 -3.9684 0.0646 0.0646 0.4602 0.4610 0.6358 0.6358 2.2269 2.2269 2.2405 2.2437 3.5187 3.5187 3.5475 3.5485 3.9391 3.9391 4.1892 4.1892 7.5792 7.5792 7.9820 7.9843 9.1656 9.1656 13.4749 13.4749 k = 0.3917 0.3897 0.3877 ( 4227 PWs) bands (ev): -19.9979 -19.9979 -15.3687 -15.3687 -12.9431 -12.9431 -12.8683 -12.8682 -6.9199 -6.9199 -4.8069 -4.8069 -3.9800 -3.9798 -3.9607 -3.9607 0.0249 0.0249 0.4196 0.4203 0.6105 0.6105 2.2366 2.2366 2.2496 2.2529 3.5126 3.5126 3.5405 3.5417 3.9308 3.9308 4.1497 4.1497 7.6412 7.6412 8.0461 8.0486 9.2129 9.2129 13.4472 13.4472 k = 0.3833 0.3814 0.3795 ( 4227 PWs) bands (ev): -19.9983 -19.9983 -15.3770 -15.3770 -12.9384 -12.9384 -12.8638 -12.8637 -6.8917 -6.8917 -4.8020 -4.8020 -3.9761 -3.9759 -3.9526 -3.9526 -0.0170 -0.0170 0.3768 0.3776 0.5836 0.5836 2.2470 2.2470 2.2594 2.2628 3.5062 3.5062 3.5333 3.5345 3.9220 3.9220 4.1090 4.1090 7.7069 7.7069 8.1141 8.1168 9.2628 9.2628 13.4139 13.4139 k = 0.3750 0.3731 0.3712 ( 4233 PWs) bands (ev): -19.9987 -19.9987 -15.3858 -15.3858 -12.9335 -12.9335 -12.8591 -12.8589 -6.8615 -6.8615 -4.7970 -4.7970 -3.9720 -3.9718 -3.9444 -3.9444 -0.0610 -0.0610 0.3322 0.3329 0.5550 0.5550 2.2581 2.2581 2.2699 2.2734 3.4996 3.4996 3.5259 3.5272 3.9127 3.9127 4.0672 4.0672 7.7762 7.7762 8.1857 8.1887 9.3150 9.3150 13.3746 13.3746 k = 0.3667 0.3648 0.3630 ( 4227 PWs) bands (ev): -19.9991 -19.9991 -15.3949 -15.3949 -12.9283 -12.9283 -12.8540 -12.8539 -6.8293 -6.8293 -4.7919 -4.7919 -3.9677 -3.9675 -3.9359 -3.9359 -0.1068 -0.1068 0.2858 0.2865 0.5248 0.5248 2.2699 2.2699 2.2810 2.2847 3.4928 3.4928 3.5184 3.5197 3.9029 3.9029 4.0249 4.0249 7.8488 7.8488 8.2607 8.2639 9.3693 9.3693 13.3291 13.3291 k = 0.3583 0.3565 0.3547 ( 4227 PWs) bands (ev): -19.9995 -19.9995 -15.4045 -15.4045 -12.9228 -12.9228 -12.8487 -12.8486 -6.7952 -6.7952 -4.7868 -4.7868 -3.9633 -3.9631 -3.9274 -3.9274 -0.1543 -0.1543 0.2380 0.2387 0.4931 0.4931 2.2824 2.2824 2.2928 2.2965 3.4858 3.4858 3.5107 3.5121 3.8927 3.8927 3.9823 3.9823 7.9245 7.9245 8.3388 8.3422 9.4253 9.4253 13.2778 13.2778 k = 0.3500 0.3482 0.3465 ( 4224 PWs) bands (ev): -19.9999 -19.9999 -15.4144 -15.4144 -12.9171 -12.9171 -12.8432 -12.8430 -6.7592 -6.7592 -4.7816 -4.7816 -3.9589 -3.9587 -3.9188 -3.9188 -0.2033 -0.2033 0.1888 0.1895 0.4600 0.4600 2.2956 2.2956 2.3053 2.3090 3.4787 3.4787 3.5029 3.5044 3.8819 3.8819 3.9397 3.9397 8.0031 8.0031 8.4197 8.4235 9.4829 9.4829 13.2215 13.2215 k = 0.3417 0.3399 0.3382 ( 4230 PWs) bands (ev): -20.0004 -20.0004 -15.4246 -15.4246 -12.9111 -12.9111 -12.8374 -12.8373 -6.7213 -6.7213 -4.7764 -4.7764 -3.9543 -3.9541 -3.9103 -3.9103 -0.2535 -0.2535 0.1386 0.1391 0.4253 0.4253 2.3095 2.3095 2.3183 2.3222 3.4714 3.4714 3.4952 3.4967 3.8707 3.8707 3.8975 3.8975 8.0843 8.0843 8.5034 8.5074 9.5416 9.5416 13.1610 13.1610 k = 0.3333 0.3317 0.3300 ( 4230 PWs) bands (ev): -20.0009 -20.0009 -15.4351 -15.4351 -12.9049 -12.9049 -12.8315 -12.8313 -6.6817 -6.6817 -4.7712 -4.7712 -3.9497 -3.9495 -3.9019 -3.9019 -0.3048 -0.3048 0.0874 0.0879 0.3892 0.3892 2.3240 2.3240 2.3321 2.3360 3.4642 3.4642 3.4874 3.4890 3.8536 3.8536 3.8614 3.8614 8.1679 8.1679 8.5895 8.5938 9.6013 9.6013 13.0974 13.0974 k = 0.3250 0.3234 0.3217 ( 4224 PWs) bands (ev): -20.0015 -20.0015 -15.4458 -15.4458 -12.8985 -12.8985 -12.8253 -12.8251 -6.6403 -6.6403 -4.7662 -4.7662 -3.9450 -3.9448 -3.8937 -3.8937 -0.3570 -0.3570 0.0354 0.0359 0.3518 0.3518 2.3392 2.3392 2.3464 2.3504 3.4569 3.4569 3.4797 3.4814 3.8140 3.8140 3.8483 3.8483 8.2536 8.2536 8.6778 8.6824 9.6615 9.6615 13.0314 13.0314 k = 0.3167 0.3151 0.3135 ( 4236 PWs) bands (ev): -20.0020 -20.0020 -15.4567 -15.4567 -12.8919 -12.8919 -12.8189 -12.8187 -6.5972 -6.5972 -4.7612 -4.7612 -3.9404 -3.9401 -3.8858 -3.8858 -0.4099 -0.4099 -0.0172 -0.0168 0.3130 0.3130 2.3550 2.3550 2.3614 2.3654 3.4497 3.4497 3.4720 3.4738 3.7741 3.7741 3.8362 3.8362 8.3413 8.3413 8.7681 8.7730 9.7220 9.7220 12.9639 12.9639 k = 0.3083 0.3068 0.3052 ( 4236 PWs) bands (ev): -20.0026 -20.0026 -15.4678 -15.4678 -12.8851 -12.8851 -12.8123 -12.8121 -6.5524 -6.5524 -4.7564 -4.7564 -3.9357 -3.9355 -3.8782 -3.8782 -0.4634 -0.4634 -0.0701 -0.0698 0.2729 0.2729 2.3715 2.3715 2.3770 2.3810 3.4424 3.4424 3.4645 3.4663 3.7354 3.7354 3.8239 3.8239 8.4307 8.4307 8.8602 8.8654 9.7824 9.7824 12.8954 12.8954 k = 0.3000 0.2985 0.2970 ( 4233 PWs) bands (ev): -20.0032 -20.0032 -15.4791 -15.4791 -12.8781 -12.8781 -12.8056 -12.8054 -6.5060 -6.5060 -4.7517 -4.7517 -3.9311 -3.9309 -3.8709 -3.8709 -0.5173 -0.5173 -0.1233 -0.1230 0.2316 0.2316 2.3885 2.3885 2.3932 2.3972 3.4353 3.4353 3.4571 3.4590 3.6981 3.6981 3.8114 3.8114 8.5215 8.5215 8.9538 8.9593 9.8423 9.8423 12.8266 12.8266 k = 0.2917 0.2902 0.2887 ( 4245 PWs) bands (ev): -20.0038 -20.0038 -15.4904 -15.4904 -12.8710 -12.8710 -12.7987 -12.7985 -6.4581 -6.4581 -4.7472 -4.7472 -3.9266 -3.9263 -3.8641 -3.8641 -0.5714 -0.5714 -0.1766 -0.1764 0.1892 0.1892 2.4061 2.4061 2.4100 2.4139 3.4282 3.4282 3.4499 3.4518 3.6624 3.6624 3.7988 3.7988 8.6136 8.6136 9.0487 9.0545 9.9012 9.9012 12.7582 12.7582 k = 0.2833 0.2819 0.2805 ( 4239 PWs) bands (ev): -20.0044 -20.0044 -15.5019 -15.5019 -12.8637 -12.8637 -12.7917 -12.7915 -6.4088 -6.4088 -4.7429 -4.7429 -3.9221 -3.9219 -3.8578 -3.8578 -0.6256 -0.6256 -0.2299 -0.2297 0.1456 0.1456 2.4243 2.4243 2.4273 2.4312 3.4213 3.4213 3.4429 3.4448 3.6284 3.6284 3.7860 3.7860 8.7068 8.7068 9.1447 9.1509 9.9589 9.9589 12.6905 12.6905 k = 0.2750 0.2736 0.2722 ( 4233 PWs) bands (ev): -20.0050 -20.0050 -15.5133 -15.5133 -12.8563 -12.8563 -12.7846 -12.7844 -6.3580 -6.3580 -4.7389 -4.7389 -3.9177 -3.9175 -3.8520 -3.8520 -0.6797 -0.6797 -0.2830 -0.2828 0.1009 0.1009 2.4430 2.4430 2.4452 2.4491 3.4145 3.4145 3.4361 3.4381 3.5963 3.5963 3.7732 3.7732 8.8007 8.8007 9.2417 9.2482 10.0147 10.0147 12.6241 12.6241 k = 0.2667 0.2653 0.2640 ( 4227 PWs) bands (ev): -20.0057 -20.0057 -15.5247 -15.5247 -12.8488 -12.8488 -12.7774 -12.7772 -6.3059 -6.3059 -4.7351 -4.7351 -3.9135 -3.9132 -3.8468 -3.8468 -0.7336 -0.7336 -0.3357 -0.3357 0.0553 0.0553 2.4622 2.4622 2.4635 2.4674 3.4078 3.4078 3.4295 3.4316 3.5661 3.5661 3.7603 3.7603 8.8951 8.8951 9.3393 9.3461 10.0684 10.0684 12.5596 12.5596 k = 0.2583 0.2570 0.2557 ( 4230 PWs) bands (ev): -20.0064 -20.0064 -15.5362 -15.5362 -12.8413 -12.8413 -12.7701 -12.7699 -6.2526 -6.2526 -4.7316 -4.7316 -3.9093 -3.9091 -3.8421 -3.8421 -0.7872 -0.7872 -0.3880 -0.3880 0.0088 0.0088 2.4819 2.4819 2.4824 2.4863 3.4013 3.4013 3.4232 3.4253 3.5380 3.5380 3.7473 3.7473 8.9899 8.9899 9.4375 9.4446 10.1194 10.1194 12.4973 12.4973 k = 0.2500 0.2487 0.2475 ( 4230 PWs) bands (ev): -20.0071 -20.0071 -15.5475 -15.5475 -12.8337 -12.8337 -12.7628 -12.7626 -6.1982 -6.1982 -4.7283 -4.7283 -3.9054 -3.9051 -3.8381 -3.8381 -0.8403 -0.8403 -0.4398 -0.4398 -0.0386 -0.0386 2.5017 2.5020 2.5020 2.5056 3.3949 3.3949 3.4171 3.4192 3.5119 3.5119 3.7344 3.7344 9.0848 9.0848 9.5359 9.5433 10.1672 10.1672 12.4378 12.4378 k = 0.2417 0.2404 0.2392 ( 4236 PWs) bands (ev): -20.0078 -20.0078 -15.5587 -15.5587 -12.8261 -12.8261 -12.7555 -12.7553 -6.1428 -6.1428 -4.7253 -4.7253 -3.9015 -3.9013 -3.8346 -3.8346 -0.8929 -0.8929 -0.4909 -0.4908 -0.0866 -0.0866 2.5214 2.5225 2.5225 2.5252 3.3887 3.3887 3.4113 3.4134 3.4880 3.4880 3.7214 3.7214 9.1794 9.1794 9.6344 9.6422 10.2115 10.2115 12.3816 12.3816 k = 0.2333 0.2322 0.2310 ( 4224 PWs) bands (ev): -20.0085 -20.0085 -15.5699 -15.5699 -12.8184 -12.8184 -12.7481 -12.7479 -6.0864 -6.0864 -4.7226 -4.7226 -3.8979 -3.8976 -3.8318 -3.8318 -0.9448 -0.9448 -0.5411 -0.5410 -0.1353 -0.1353 2.5415 2.5434 2.5434 2.5453 3.3826 3.3826 3.4058 3.4079 3.4663 3.4663 3.7086 3.7086 9.2736 9.2736 9.7328 9.7409 10.2519 10.2519 12.3290 12.3290 k = 0.2250 0.2239 0.2227 ( 4227 PWs) bands (ev): -20.0092 -20.0092 -15.5808 -15.5808 -12.8108 -12.8108 -12.7407 -12.7405 -6.0293 -6.0293 -4.7202 -4.7202 -3.8944 -3.8942 -3.8297 -3.8297 -0.9960 -0.9960 -0.5905 -0.5904 -0.1845 -0.1845 2.5619 2.5645 2.5645 2.5657 3.3766 3.3766 3.4005 3.4027 3.4467 3.4467 3.6959 3.6959 9.3670 9.3670 9.8308 9.8393 10.2881 10.2881 12.2805 12.2805 k = 0.2167 0.2156 0.2145 ( 4227 PWs) bands (ev): -20.0099 -20.0099 -15.5916 -15.5916 -12.8032 -12.8032 -12.7334 -12.7332 -5.9714 -5.9714 -4.7181 -4.7181 -3.8911 -3.8909 -3.8281 -3.8281 -1.0462 -1.0462 -0.6388 -0.6387 -0.2340 -0.2340 2.5826 2.5859 2.5859 2.5863 3.3707 3.3707 3.3955 3.3977 3.4293 3.4293 3.6833 3.6833 9.4592 9.4592 9.9284 9.9371 10.3199 10.3199 12.2364 12.2364 k = 0.2083 0.2073 0.2062 ( 4227 PWs) bands (ev): -20.0106 -20.0106 -15.6021 -15.6021 -12.7956 -12.7956 -12.7261 -12.7259 -5.9130 -5.9130 -4.7163 -4.7163 -3.8881 -3.8878 -3.8272 -3.8272 -1.0955 -1.0955 -0.6861 -0.6859 -0.2839 -0.2839 2.6035 2.6072 2.6074 2.6074 3.3648 3.3648 3.3908 3.3930 3.4141 3.4141 3.6709 3.6709 9.5500 9.5500 10.0252 10.0342 10.3471 10.3471 12.1970 12.1970 k = 0.2000 0.1990 0.1980 ( 4215 PWs) bands (ev): -20.0113 -20.0113 -15.6125 -15.6125 -12.7881 -12.7881 -12.7189 -12.7187 -5.8542 -5.8542 -4.7148 -4.7148 -3.8852 -3.8849 -3.8268 -3.8268 -1.1437 -1.1437 -0.7321 -0.7319 -0.3339 -0.3339 2.6246 2.6282 2.6291 2.6291 3.3589 3.3589 3.3864 3.3886 3.4010 3.4010 3.6587 3.6587 9.6388 9.6388 10.1211 10.1304 10.3700 10.3700 12.1625 12.1625 k = 0.1917 0.1907 0.1897 ( 4215 PWs) bands (ev): -20.0120 -20.0120 -15.6225 -15.6225 -12.7807 -12.7807 -12.7118 -12.7116 -5.7951 -5.7951 -4.7136 -4.7136 -3.8825 -3.8823 -3.8270 -3.8270 -1.1908 -1.1908 -0.7769 -0.7766 -0.3839 -0.3839 2.6457 2.6492 2.6509 2.6509 3.3530 3.3530 3.3822 3.3845 3.3900 3.3900 3.6468 3.6468 9.7249 9.7249 10.2159 10.2255 10.3889 10.3889 12.1330 12.1330 k = 0.1833 0.1824 0.1815 ( 4215 PWs) bands (ev): -20.0127 -20.0127 -15.6323 -15.6323 -12.7734 -12.7734 -12.7048 -12.7046 -5.7359 -5.7359 -4.7126 -4.7126 -3.8800 -3.8798 -3.8277 -3.8277 -1.2367 -1.2367 -0.8203 -0.8200 -0.4337 -0.4337 2.6669 2.6703 2.6726 2.6726 3.3472 3.3472 3.3783 3.3806 3.3809 3.3809 3.6351 3.6351 9.8077 9.8077 10.3093 10.3192 10.4045 10.4045 12.1084 12.1084 k = 0.1750 0.1741 0.1732 ( 4220 PWs) bands (ev): -20.0135 -20.0135 -15.6418 -15.6418 -12.7663 -12.7663 -12.6979 -12.6977 -5.6768 -5.6768 -4.7119 -4.7119 -3.8777 -3.8775 -3.8289 -3.8289 -1.2813 -1.2813 -0.8622 -0.8620 -0.4833 -0.4833 2.6879 2.6913 2.6942 2.6942 3.3415 3.3415 3.3735 3.3735 3.3747 3.3770 3.6237 3.6237 9.8859 9.8859 10.4012 10.4113 10.4180 10.4180 12.0886 12.0886 k = 0.1667 0.1658 0.1650 ( 4229 PWs) bands (ev): -20.0142 -20.0142 -15.6510 -15.6510 -12.7593 -12.7593 -12.6912 -12.6910 -5.6179 -5.6179 -4.7115 -4.7115 -3.8757 -3.8755 -3.8306 -3.8306 -1.3246 -1.3246 -0.9027 -0.9024 -0.5325 -0.5325 2.7089 2.7122 2.7156 2.7156 3.3361 3.3361 3.3675 3.3675 3.3713 3.3736 3.6127 3.6127 9.9580 9.9580 10.4311 10.4311 10.4914 10.5017 12.0733 12.0733 k = 0.1583 0.1575 0.1567 ( 4202 PWs) bands (ev): -20.0148 -20.0148 -15.6598 -15.6598 -12.7525 -12.7525 -12.6846 -12.6844 -5.5594 -5.5594 -4.7113 -4.7113 -3.8738 -3.8736 -3.8326 -3.8326 -1.3664 -1.3664 -0.9415 -0.9412 -0.5810 -0.5810 2.7297 2.7329 2.7368 2.7368 3.3313 3.3313 3.3626 3.3626 3.3682 3.3705 3.6020 3.6020 10.0219 10.0219 10.4463 10.4463 10.5797 10.5901 12.0622 12.0622 k = 0.1500 0.1492 0.1485 ( 4208 PWs) bands (ev): -20.0155 -20.0155 -15.6682 -15.6682 -12.7459 -12.7459 -12.6783 -12.6781 -5.5016 -5.5016 -4.7112 -4.7112 -3.8721 -3.8719 -3.8350 -3.8350 -1.4068 -1.4068 -0.9788 -0.9785 -0.6288 -0.6288 2.7501 2.7533 2.7576 2.7576 3.3271 3.3271 3.3587 3.3587 3.3653 3.3676 3.5917 3.5917 10.0749 10.0749 10.4665 10.4665 10.6657 10.6763 12.0549 12.0549 k = 0.1417 0.1410 0.1402 ( 4202 PWs) bands (ev): -20.0162 -20.0162 -15.6763 -15.6763 -12.7395 -12.7395 -12.6721 -12.6720 -5.4447 -5.4447 -4.7114 -4.7114 -3.8706 -3.8704 -3.8377 -3.8377 -1.4456 -1.4456 -1.0143 -1.0140 -0.6756 -0.6756 2.7702 2.7733 2.7781 2.7781 3.3234 3.3235 3.3554 3.3554 3.3627 3.3649 3.5818 3.5818 10.1145 10.1145 10.4945 10.4945 10.7495 10.7601 12.0508 12.0508 k = 0.1333 0.1327 0.1320 ( 4190 PWs) bands (ev): -20.0168 -20.0168 -15.6839 -15.6839 -12.7333 -12.7333 -12.6662 -12.6661 -5.3888 -5.3888 -4.7117 -4.7117 -3.8692 -3.8690 -3.8406 -3.8406 -1.4828 -1.4828 -1.0480 -1.0477 -0.7212 -0.7212 2.7898 2.7928 2.7980 2.7980 3.3204 3.3204 3.3528 3.3528 3.3602 3.3624 3.5724 3.5724 10.1399 10.1399 10.5317 10.5317 10.8306 10.8413 12.0492 12.0492 k = 0.1250 0.1244 0.1237 ( 4199 PWs) bands (ev): -20.0174 -20.0174 -15.6912 -15.6912 -12.7274 -12.7274 -12.6606 -12.6604 -5.3343 -5.3343 -4.7121 -4.7121 -3.8680 -3.8678 -3.8438 -3.8438 -1.5183 -1.5183 -1.0800 -1.0797 -0.7655 -0.7655 2.8088 2.8117 2.8172 2.8172 3.3179 3.3179 3.3508 3.3508 3.3580 3.3601 3.5633 3.5633 10.1525 10.1525 10.5770 10.5770 10.9090 10.9197 12.0494 12.0494 k = 0.1167 0.1161 0.1155 ( 4199 PWs) bands (ev): -20.0180 -20.0180 -15.6981 -15.6981 -12.7218 -12.7218 -12.6552 -12.6550 -5.2814 -5.2814 -4.7127 -4.7127 -3.8670 -3.8668 -3.8471 -3.8471 -1.5521 -1.5521 -1.1101 -1.1098 -0.8083 -0.8083 2.8271 2.8299 2.8358 2.8358 3.3159 3.3159 3.3493 3.3493 3.3559 3.3580 3.5548 3.5548 10.1552 10.1552 10.6278 10.6278 10.9844 10.9950 12.0502 12.0502 k = 0.1083 0.1078 0.1072 ( 4214 PWs) bands (ev): -20.0186 -20.0186 -15.7045 -15.7045 -12.7165 -12.7165 -12.6501 -12.6500 -5.2303 -5.2303 -4.7133 -4.7133 -3.8661 -3.8659 -3.8505 -3.8505 -1.5842 -1.5842 -1.1383 -1.1381 -0.8493 -0.8493 2.8447 2.8474 2.8536 2.8536 3.3142 3.3142 3.3482 3.3482 3.3541 3.3561 3.5468 3.5468 10.1509 10.1509 10.6815 10.6815 11.0565 11.0669 12.0497 12.0497 k = 0.1000 0.0995 0.0990 ( 4211 PWs) bands (ev): -20.0191 -20.0191 -15.7105 -15.7105 -12.7116 -12.7116 -12.6453 -12.6452 -5.1814 -5.1814 -4.7139 -4.7139 -3.8653 -3.8652 -3.8539 -3.8539 -1.6143 -1.6143 -1.1646 -1.1643 -0.8884 -0.8884 2.8615 2.8641 2.8705 2.8705 3.3129 3.3129 3.3476 3.3476 3.3524 3.3544 3.5393 3.5393 10.1422 10.1422 10.7358 10.7358 11.1252 11.1354 12.0444 12.0444 k = 0.0917 0.0912 0.0907 ( 4217 PWs) bands (ev): -20.0196 -20.0196 -15.7160 -15.7160 -12.7069 -12.7069 -12.6408 -12.6407 -5.1349 -5.1349 -4.7146 -4.7146 -3.8647 -3.8645 -3.8573 -3.8573 -1.6426 -1.6426 -1.1889 -1.1887 -0.9253 -0.9253 2.8774 2.8798 2.8865 2.8865 3.3118 3.3118 3.3473 3.3473 3.3509 3.3528 3.5323 3.5323 10.1308 10.1308 10.7893 10.7893 11.1902 11.2001 12.0309 12.0309 k = 0.0833 0.0829 0.0825 ( 4205 PWs) bands (ev): -20.0200 -20.0200 -15.7211 -15.7211 -12.7026 -12.7026 -12.6367 -12.6366 -5.0912 -5.0912 -4.7152 -4.7152 -3.8641 -3.8640 -3.8607 -3.8607 -1.6688 -1.6688 -1.2112 -1.2110 -0.9598 -0.9598 2.8922 2.8944 2.9014 2.9014 3.3108 3.3108 3.3474 3.3474 3.3496 3.3513 3.5259 3.5259 10.1179 10.1179 10.8407 10.8407 11.2514 11.2609 12.0102 12.0102 k = 0.0750 0.0746 0.0742 ( 4211 PWs) bands (ev): -20.0205 -20.0205 -15.7257 -15.7257 -12.6987 -12.6987 -12.6329 -12.6328 -5.0505 -5.0505 -4.7157 -4.7157 -3.8639 -3.8639 -3.8637 -3.8636 -1.6929 -1.6929 -1.2315 -1.2312 -0.9917 -0.9917 2.9059 2.9080 2.9152 2.9152 3.3100 3.3100 3.3478 3.3478 3.3484 3.3500 3.5200 3.5200 10.1045 10.1045 10.8893 10.8893 11.3084 11.3174 11.9864 11.9864 k = 0.0667 0.0663 0.0660 ( 4217 PWs) bands (ev): -20.0209 -20.0209 -15.7299 -15.7299 -12.6951 -12.6951 -12.6295 -12.6294 -5.0132 -5.0132 -4.7161 -4.7161 -3.8670 -3.8670 -3.8633 -3.8632 -1.7149 -1.7149 -1.2497 -1.2494 -1.0209 -1.0209 2.9184 2.9203 2.9278 2.9278 3.3093 3.3093 3.3473 3.3483 3.3483 3.3489 3.5147 3.5147 10.0913 10.0913 10.9343 10.9343 11.3611 11.3694 11.9626 11.9626 k = 0.0583 0.0580 0.0577 ( 4217 PWs) bands (ev): -20.0212 -20.0212 -15.7336 -15.7336 -12.6919 -12.6919 -12.6264 -12.6264 -4.9795 -4.9795 -4.7164 -4.7164 -3.8698 -3.8698 -3.8630 -3.8629 -1.7346 -1.7346 -1.2658 -1.2656 -1.0471 -1.0471 2.9297 2.9314 2.9390 2.9390 3.3087 3.3087 3.3464 3.3478 3.3489 3.3489 3.5100 3.5100 10.0787 10.0787 10.9754 10.9754 11.4091 11.4167 11.9402 11.9402 k = 0.0500 0.0497 0.0495 ( 4205 PWs) bands (ev): -20.0215 -20.0215 -15.7368 -15.7368 -12.6892 -12.6892 -12.6238 -12.6237 -4.9498 -4.9498 -4.7166 -4.7166 -3.8724 -3.8724 -3.8628 -3.8627 -1.7519 -1.7519 -1.2797 -1.2796 -1.0702 -1.0702 2.9397 2.9412 2.9490 2.9490 3.3082 3.3082 3.3457 3.3469 3.3497 3.3497 3.5060 3.5060 10.0672 10.0672 11.0119 11.0119 11.4522 11.4590 11.9200 11.9200 k = 0.0417 0.0415 0.0412 ( 4205 PWs) bands (ev): -20.0218 -20.0218 -15.7395 -15.7395 -12.6868 -12.6868 -12.6215 -12.6214 -4.9243 -4.9243 -4.7165 -4.7165 -3.8747 -3.8747 -3.8626 -3.8625 -1.7667 -1.7667 -1.2916 -1.2915 -1.0900 -1.0900 2.9482 2.9495 2.9575 2.9575 3.3077 3.3077 3.3451 3.3461 3.3504 3.3504 3.5025 3.5025 10.0570 10.0570 11.0436 11.0436 11.4901 11.4960 11.9023 11.9023 k = 0.0333 0.0332 0.0330 ( 4211 PWs) bands (ev): -20.0220 -20.0220 -15.7417 -15.7417 -12.6849 -12.6849 -12.6196 -12.6196 -4.9033 -4.9033 -4.7164 -4.7164 -3.8766 -3.8766 -3.8624 -3.8624 -1.7790 -1.7790 -1.3013 -1.3012 -1.1064 -1.1064 2.9553 2.9563 2.9645 2.9645 3.3074 3.3074 3.3446 3.3455 3.3511 3.3511 3.4996 3.4996 10.0485 10.0485 11.0701 11.0701 11.5224 11.5273 11.8875 11.8875 k = 0.0250 0.0249 0.0247 ( 4202 PWs) bands (ev): -20.0221 -20.0221 -15.7434 -15.7434 -12.6833 -12.6833 -12.6182 -12.6181 -4.8868 -4.8868 -4.7161 -4.7161 -3.8782 -3.8782 -3.8623 -3.8623 -1.7887 -1.7887 -1.3089 -1.3088 -1.1193 -1.1193 2.9609 2.9617 2.9700 2.9700 3.3071 3.3071 3.3443 3.3449 3.3517 3.3517 3.4974 3.4974 10.0416 10.0416 11.0911 11.0911 11.5487 11.5524 11.8758 11.8758 k = 0.0167 0.0166 0.0165 ( 4205 PWs) bands (ev): -20.0223 -20.0223 -15.7447 -15.7447 -12.6822 -12.6822 -12.6171 -12.6171 -4.8750 -4.8750 -4.7158 -4.7158 -3.8793 -3.8793 -3.8622 -3.8622 -1.7957 -1.7957 -1.3143 -1.3143 -1.1285 -1.1285 2.9650 2.9655 2.9740 2.9740 3.3069 3.3069 3.3441 3.3445 3.3521 3.3521 3.4958 3.4958 10.0367 10.0367 11.1063 11.1063 11.5683 11.5708 11.8673 11.8673 k = 0.0083 0.0083 0.0082 ( 4199 PWs) bands (ev): -20.0223 -20.0223 -15.7454 -15.7454 -12.6816 -12.6816 -12.6165 -12.6165 -4.8679 -4.8679 -4.7155 -4.7155 -3.8800 -3.8800 -3.8622 -3.8622 -1.7999 -1.7999 -1.3176 -1.3175 -1.1341 -1.1341 2.9675 2.9678 2.9764 2.9764 3.3067 3.3067 3.3440 3.3442 3.3524 3.3524 3.4949 3.4949 10.0337 10.0337 11.1155 11.1155 11.5806 11.5819 11.8621 11.8621 k = 0.0000 0.0000 0.0000 ( 4205 PWs) bands (ev): -20.0223 -20.0223 -15.7456 -15.7456 -12.6814 -12.6814 -12.6163 -12.6163 -4.8656 -4.8656 -4.7155 -4.7155 -3.8802 -3.8802 -3.8622 -3.8622 -1.8013 -1.8013 -1.3187 -1.3187 -1.1360 -1.1360 2.9684 2.9684 2.9772 2.9772 3.3067 3.3067 3.3440 3.3440 3.3524 3.3524 3.4946 3.4946 10.0326 10.0326 11.1186 11.1186 11.5852 11.5852 11.8604 11.8604 k = 0.0000 0.0000 0.0000 ( 4205 PWs) bands (ev): -20.0223 -20.0223 -15.7456 -15.7456 -12.6814 -12.6814 -12.6163 -12.6163 -4.8656 -4.8656 -4.7155 -4.7155 -3.8802 -3.8802 -3.8622 -3.8622 -1.8013 -1.8013 -1.3187 -1.3187 -1.1360 -1.1360 2.9684 2.9684 2.9772 2.9772 3.3067 3.3067 3.3440 3.3440 3.3524 3.3524 3.4946 3.4946 10.0326 10.0326 11.1186 11.1186 11.5852 11.5852 11.8604 11.8604 k = 0.0102-0.0001-0.0102 ( 4203 PWs) bands (ev): -20.0223 -20.0223 -15.7455 -15.7453 -12.6821 -12.6811 -12.6165 -12.6165 -4.8695 -4.8653 -4.7166 -4.7151 -3.8832 -3.8780 -3.8618 -3.8617 -1.8163 -1.7837 -1.3189 -1.3187 -1.1498 -1.1150 2.9678 2.9678 2.9765 2.9767 3.2885 3.3142 3.3247 3.3383 3.3622 3.3765 3.4943 3.4949 10.0306 10.0383 11.1149 11.1179 11.5821 11.5821 11.8598 11.8642 k = 0.0203-0.0001-0.0204 ( 4201 PWs) bands (ev): -20.0222 -20.0222 -15.7449 -15.7444 -12.6833 -12.6812 -12.6171 -12.6171 -4.8770 -4.8688 -4.7184 -4.7152 -3.8868 -3.8769 -3.8610 -3.8603 -1.8285 -1.7638 -1.3202 -1.3182 -1.1558 -1.0875 2.9656 2.9657 2.9745 2.9750 3.2649 3.2924 3.3227 3.3352 3.3821 3.4016 3.4941 3.4952 10.0321 10.0478 11.1068 11.1131 11.5728 11.5731 11.8622 11.8713 k = 0.0305-0.0002-0.0306 ( 4213 PWs) bands (ev): -20.0221 -20.0221 -15.7439 -15.7431 -12.6849 -12.6818 -12.6182 -12.6181 -4.8880 -4.8764 -4.7210 -4.7155 -3.8907 -3.8766 -3.8599 -3.8581 -1.8378 -1.7422 -1.3226 -1.3165 -1.1536 -1.0544 2.9618 2.9621 2.9713 2.9723 3.2387 3.2637 3.3244 3.3338 3.4035 3.4258 3.4939 3.4956 10.0367 10.0610 11.0942 11.1046 11.5578 11.5587 11.8672 11.8817 k = 0.0406-0.0002-0.0408 ( 4229 PWs) bands (ev): -20.0220 -20.0220 -15.7423 -15.7413 -12.6870 -12.6829 -12.6198 -12.6195 -4.9026 -4.8883 -4.7241 -4.7157 -3.8948 -3.8769 -3.8586 -3.8553 -1.8440 -1.7192 -1.3260 -1.3130 -1.1434 -1.0161 2.9560 2.9567 2.9670 2.9685 3.2115 3.2342 3.3254 3.3333 3.4248 3.4489 3.4939 3.4962 10.0441 10.0779 11.0770 11.0927 11.5375 11.5396 11.8748 11.8945 k = 0.0508-0.0003-0.0510 ( 4223 PWs) bands (ev): -20.0217 -20.0217 -15.7403 -15.7389 -12.6896 -12.6844 -12.6217 -12.6211 -4.9208 -4.9044 -4.7274 -4.7157 -3.8989 -3.8775 -3.8573 -3.8522 -1.8472 -1.6955 -1.3295 -1.3073 -1.1260 -0.9732 2.9481 2.9493 2.9618 2.9639 3.1840 3.2045 3.3262 3.3331 3.4456 3.4708 3.4942 3.4970 10.0538 10.0983 11.0553 11.0780 11.5127 11.5164 11.8848 11.9064 k = 0.0609-0.0003-0.0612 ( 4225 PWs) bands (ev): -20.0215 -20.0215 -15.7378 -15.7362 -12.6927 -12.6863 -12.6241 -12.6231 -4.9428 -4.9249 -4.7309 -4.7153 -3.9029 -3.8782 -3.8558 -3.8491 -1.8475 -1.6714 -1.3325 -1.2991 -1.1019 -0.9259 2.9374 2.9393 2.9556 2.9583 3.1568 3.1750 3.3267 3.3332 3.4654 3.4898 3.4958 3.4990 10.0651 10.1220 11.0293 11.0611 11.4837 11.4897 11.8968 11.9166 k = 0.0711-0.0004-0.0714 ( 4231 PWs) bands (ev): -20.0212 -20.0212 -15.7348 -15.7330 -12.6962 -12.6887 -12.6268 -12.6253 -4.9685 -4.9495 -4.7342 -4.7145 -3.9067 -3.8787 -3.8544 -3.8459 -1.8450 -1.6475 -1.3343 -1.2881 -1.0718 -0.8746 2.9236 2.9262 2.9485 2.9519 3.1306 3.1465 3.3271 3.3335 3.4831 3.4943 3.4995 3.5141 10.0770 10.1485 10.9991 11.0427 11.4512 11.4598 11.9101 11.9254 k = 0.0812-0.0004-0.0816 ( 4232 PWs) bands (ev): -20.0208 -20.0208 -15.7313 -15.7293 -12.7003 -12.6916 -12.6299 -12.6278 -4.9977 -4.9779 -4.7372 -4.7133 -3.9104 -3.8792 -3.8529 -3.8429 -1.8399 -1.6243 -1.3346 -1.2740 -1.0359 -0.8197 2.9061 2.9096 2.9406 2.9446 3.1062 3.1196 3.3275 3.3338 3.4921 3.4968 3.5088 3.5334 10.0884 10.1774 10.9650 11.0237 11.4154 11.4271 11.9236 11.9324 k = 0.0914-0.0005-0.0918 ( 4220 PWs) bands (ev): -20.0204 -20.0204 -15.7274 -15.7251 -12.7049 -12.6949 -12.6334 -12.6304 -5.0302 -5.0099 -4.7399 -4.7118 -3.9137 -3.8794 -3.8514 -3.8399 -1.8325 -1.6022 -1.3329 -1.2569 -0.9947 -0.7613 2.8845 2.8891 2.9317 2.9365 3.0841 3.0950 3.3279 3.3342 3.4939 3.4988 3.5254 3.5523 10.0982 10.2080 10.9272 11.0048 11.3768 11.3921 11.9343 11.9387 k = 0.1015-0.0005-0.1020 ( 4220 PWs) bands (ev): -20.0200 -20.0200 -15.7231 -15.7206 -12.7101 -12.6987 -12.6371 -12.6332 -5.0659 -5.0450 -4.7422 -4.7102 -3.9167 -3.8795 -3.8498 -3.8371 -1.8230 -1.5816 -1.3287 -1.2366 -0.9486 -0.6999 2.8588 2.8642 2.9220 2.9275 3.0647 3.0733 3.3283 3.3345 3.4950 3.5004 3.5429 3.5707 10.1047 10.2394 10.8859 10.9871 11.3358 11.3554 11.9370 11.9479 k = 0.1117-0.0006-0.1122 ( 4220 PWs) bands (ev): -20.0195 -20.0195 -15.7183 -15.7156 -12.7158 -12.7030 -12.6410 -12.6361 -5.1043 -5.0831 -4.7441 -4.7084 -3.9193 -3.8793 -3.8483 -3.8345 -1.8119 -1.5627 -1.3218 -1.2131 -0.8979 -0.6357 2.8290 2.8352 2.9115 2.9177 3.0479 3.0546 3.3286 3.3349 3.4962 3.5021 3.5603 3.5887 10.1063 10.2705 10.8417 10.9713 11.2928 11.3179 11.9354 11.9550 k = 0.1218-0.0006-0.1225 ( 4210 PWs) bands (ev): -20.0190 -20.0190 -15.7132 -15.7101 -12.7220 -12.7078 -12.6452 -12.6391 -5.1453 -5.1236 -4.7457 -4.7066 -3.9216 -3.8788 -3.8468 -3.8320 -1.7993 -1.5458 -1.3116 -1.1865 -0.8430 -0.5690 2.7958 2.8024 2.9001 2.9071 3.0334 3.0389 3.3290 3.3352 3.4976 3.5040 3.5775 3.6064 10.1013 10.2995 10.7950 10.9578 11.2484 11.2809 11.9307 11.9583 k = 0.1320-0.0007-0.1327 ( 4206 PWs) bands (ev): -20.0185 -20.0184 -15.7076 -15.7043 -12.7286 -12.7131 -12.6495 -12.6422 -5.1884 -5.1663 -4.7468 -4.7048 -3.9235 -3.8782 -3.8454 -3.8299 -1.7857 -1.5310 -1.2979 -1.1567 -0.7844 -0.5001 2.7596 2.7664 2.8881 2.8958 3.0207 3.0258 3.3293 3.3355 3.4992 3.5061 3.5946 3.6238 10.0884 10.3243 10.7468 10.9458 11.2037 11.2463 11.9231 11.9579 k = 0.1421-0.0007-0.1429 ( 4206 PWs) bands (ev): -20.0179 -20.0179 -15.7016 -15.6981 -12.7358 -12.7189 -12.6540 -12.6455 -5.2333 -5.2108 -4.7477 -4.7030 -3.9250 -3.8773 -3.8439 -3.8279 -1.7714 -1.5184 -1.2802 -1.1239 -0.7225 -0.4293 2.7212 2.7280 2.8754 2.8838 3.0094 3.0147 3.3297 3.3357 3.5011 3.5085 3.6116 3.6411 10.0666 10.3417 10.6980 10.9332 11.1604 11.2170 11.9133 11.9542 k = 0.1523-0.0008-0.1531 ( 4200 PWs) bands (ev): -20.0173 -20.0173 -15.6952 -15.6916 -12.7434 -12.7251 -12.6586 -12.6488 -5.2797 -5.2569 -4.7482 -4.7014 -3.9262 -3.8761 -3.8426 -3.8263 -1.7567 -1.5079 -1.2585 -1.0881 -0.6579 -0.3568 2.6811 2.6877 2.8622 2.8712 2.9995 3.0053 3.3300 3.3358 3.5032 3.5111 3.6286 3.6585 10.0353 10.3478 10.6502 10.9159 11.1211 11.1964 11.9019 11.9483 k = 0.1624-0.0008-0.1633 ( 4200 PWs) bands (ev): -20.0167 -20.0167 -15.6885 -15.6846 -12.7513 -12.7318 -12.6632 -12.6522 -5.3274 -5.3042 -4.7485 -4.6999 -3.9271 -3.8748 -3.8413 -3.8249 -1.7419 -1.4992 -1.2328 -1.0495 -0.5908 -0.2830 2.6397 2.6460 2.8485 2.8581 2.9908 2.9971 3.3303 3.3358 3.5057 3.5139 3.6457 3.6758 9.9946 10.3386 10.6043 10.8893 11.0893 11.1877 11.8897 11.9413 k = 0.1726-0.0009-0.1735 ( 4202 PWs) bands (ev): -20.0161 -20.0161 -15.6814 -15.6774 -12.7596 -12.7389 -12.6679 -12.6557 -5.3759 -5.3525 -4.7486 -4.6985 -3.9277 -3.8733 -3.8401 -3.8237 -1.7271 -1.4921 -1.2031 -1.0083 -0.5219 -0.2082 2.5975 2.6035 2.8344 2.8446 2.9831 2.9900 3.3305 3.3358 3.5084 3.5171 3.6629 3.6934 9.9452 10.3119 10.5598 10.8508 11.0681 11.1914 11.8776 11.9344 k = 0.1828-0.0009-0.1837 ( 4194 PWs) bands (ev): -20.0155 -20.0154 -15.6740 -15.6698 -12.7682 -12.7463 -12.6726 -12.6593 -5.4251 -5.4015 -4.7485 -4.6973 -3.9280 -3.8717 -3.8390 -3.8229 -1.7127 -1.4864 -1.1697 -0.9644 -0.4514 -0.1326 2.5548 2.5605 2.8200 2.8306 2.9762 2.9837 3.3307 3.3356 3.5114 3.5205 3.6804 3.7111 9.8877 10.2687 10.5138 10.8013 11.0584 11.2055 11.8669 11.9287 k = 0.1929-0.0010-0.1939 ( 4202 PWs) bands (ev): -20.0148 -20.0148 -15.6663 -15.6620 -12.7771 -12.7542 -12.6774 -12.6630 -5.4747 -5.4509 -4.7482 -4.6963 -3.9281 -3.8700 -3.8381 -3.8223 -1.6986 -1.4816 -1.1328 -0.9183 -0.3799 -0.0566 2.5119 2.5174 2.8052 2.8163 2.9703 2.9783 3.3309 3.3354 3.5148 3.5243 3.6981 3.7292 9.8231 10.2123 10.4631 10.7431 11.0590 11.2263 11.8591 11.9257 k = 0.2031-0.0010-0.2041 ( 4210 PWs) bands (ev): -20.0142 -20.0141 -15.6584 -15.6539 -12.7862 -12.7623 -12.6822 -12.6668 -5.5245 -5.5006 -4.7479 -4.6955 -3.9281 -3.8682 -3.8373 -3.8219 -1.6850 -1.4777 -1.0926 -0.8699 -0.3076 0.0194 2.4692 2.4745 2.7903 2.8018 2.9652 2.9738 3.3310 3.3350 3.5185 3.5283 3.7161 3.7475 9.7523 10.1463 10.4056 10.6787 11.0671 11.2497 11.8559 11.9264 k = 0.2132-0.0011-0.2143 ( 4214 PWs) bands (ev): -20.0135 -20.0135 -15.6502 -15.6456 -12.7954 -12.7708 -12.6869 -12.6707 -5.5741 -5.5502 -4.7474 -4.6949 -3.9279 -3.8664 -3.8367 -3.8217 -1.6719 -1.4743 -1.0494 -0.8194 -0.2350 0.0953 2.4268 2.4321 2.7752 2.7870 2.9609 2.9700 3.3311 3.3346 3.5226 3.5328 3.7344 3.7661 9.6762 10.0734 10.3413 10.6095 11.0796 11.2722 11.8590 11.9321 k = 0.2234-0.0011-0.2245 ( 4214 PWs) bands (ev): -20.0128 -20.0128 -15.6417 -15.6370 -12.8048 -12.7794 -12.6917 -12.6747 -5.6235 -5.5996 -4.7468 -4.6945 -3.9276 -3.8645 -3.8363 -3.8216 -1.6594 -1.4713 -1.0035 -0.7672 -0.1624 0.1705 2.3852 2.3905 2.7599 2.7721 2.9575 2.9672 3.3310 3.3340 3.5271 3.5376 3.7529 3.7851 9.5956 9.9951 10.2711 10.5365 11.0933 11.2909 11.8701 11.9436 k = 0.2335-0.0012-0.2347 ( 4218 PWs) bands (ev): -20.0122 -20.0122 -15.6331 -15.6283 -12.8142 -12.7883 -12.6965 -12.6788 -5.6724 -5.6485 -4.7462 -4.6943 -3.9273 -3.8628 -3.8361 -3.8216 -1.6474 -1.4687 -0.9551 -0.7132 -0.0904 0.2448 2.3447 2.3500 2.7446 2.7570 2.9550 2.9653 3.3309 3.3333 3.5320 3.5429 3.7718 3.8044 9.5113 9.9126 10.1962 10.4604 11.1061 11.3035 11.8905 11.9617 k = 0.2437-0.0012-0.2449 ( 4216 PWs) bands (ev): -20.0115 -20.0115 -15.6243 -15.6195 -12.8236 -12.7972 -12.7013 -12.6830 -5.7206 -5.6969 -4.7456 -4.6944 -3.9270 -3.8613 -3.8362 -3.8215 -1.6359 -1.4663 -0.9046 -0.6578 -0.0192 0.3177 2.3054 2.3109 2.7292 2.7418 2.9535 2.9643 3.3305 3.3325 3.5375 3.5488 3.7908 3.8240 9.4239 9.8268 10.1176 10.3819 11.1161 11.3091 11.9203 11.9866 k = 0.2538-0.0013-0.2551 ( 4228 PWs) bands (ev): -20.0109 -20.0109 -15.6154 -15.6105 -12.8330 -12.8063 -12.7060 -12.6872 -5.7680 -5.7446 -4.7450 -4.6946 -3.9267 -3.8600 -3.8364 -3.8214 -1.6248 -1.4640 -0.8521 -0.6010 0.0506 0.3889 2.2677 2.2733 2.7137 2.7265 2.9529 2.9645 3.3300 3.3316 3.5434 3.5551 3.8101 3.8438 9.3341 9.7381 10.0364 10.3012 11.1225 11.3077 11.9588 12.0181 k = 0.2640-0.0013-0.2653 ( 4232 PWs) bands (ev): -20.0103 -20.0102 -15.6064 -15.6015 -12.8423 -12.8154 -12.7108 -12.6916 -5.8144 -5.7913 -4.7444 -4.6950 -3.9264 -3.8591 -3.8368 -3.8211 -1.6142 -1.4619 -0.7979 -0.5433 0.1187 0.4577 2.2320 2.2377 2.6983 2.7112 2.9535 2.9658 3.3291 3.3306 3.5500 3.5621 3.8294 3.8637 9.2426 9.6472 9.9535 10.2188 11.1249 11.3002 12.0046 12.0559 k = 0.2741-0.0014-0.2755 ( 4222 PWs) bands (ev): -20.0096 -20.0096 -15.5974 -15.5924 -12.8514 -12.8244 -12.7154 -12.6960 -5.8597 -5.8370 -4.7438 -4.6957 -3.9262 -3.8587 -3.8371 -3.8208 -1.6039 -1.4598 -0.7423 -0.4846 0.1846 0.5239 2.1986 2.2044 2.6828 2.6958 2.9552 2.9683 3.3280 3.3295 3.5572 3.5697 3.8488 3.8836 9.1499 9.5545 9.8694 10.1351 11.1236 11.2879 12.0559 12.0990 k = 0.2843-0.0014-0.2857 ( 4226 PWs) bands (ev): -20.0090 -20.0090 -15.5883 -15.5833 -12.8605 -12.8335 -12.7201 -12.7005 -5.9037 -5.8815 -4.7433 -4.6965 -3.9260 -3.8589 -3.8372 -3.8203 -1.5940 -1.4578 -0.6856 -0.4252 0.2478 0.5867 2.1677 2.1737 2.6674 2.6804 2.9582 2.9721 3.3264 3.3282 3.5651 3.5780 3.8680 3.9035 9.0567 9.4604 9.7849 10.0504 11.1189 11.2718 12.1111 12.1465 k = 0.2944-0.0015-0.2959 ( 4220 PWs) bands (ev): -20.0084 -20.0084 -15.5792 -15.5743 -12.8693 -12.8424 -12.7247 -12.7050 -5.9464 -5.9246 -4.7428 -4.6974 -3.9260 -3.8599 -3.8370 -3.8198 -1.5843 -1.4558 -0.6279 -0.3654 0.3077 0.6457 2.1398 2.1460 2.6519 2.6649 2.9625 2.9774 3.3246 3.3268 3.5737 3.5871 3.8871 3.9231 8.9634 9.3655 9.7004 9.9652 11.1113 11.2531 12.1687 12.1973 k = 0.3046-0.0015-0.3061 ( 4218 PWs) bands (ev): -20.0078 -20.0078 -15.5702 -15.5653 -12.8778 -12.8513 -12.7292 -12.7095 -5.9876 -5.9664 -4.7424 -4.6986 -3.9260 -3.8615 -3.8365 -3.8192 -1.5749 -1.4539 -0.5695 -0.3054 0.3639 0.7003 2.1152 2.1216 2.6365 2.6495 2.9682 2.9840 3.3224 3.3251 3.5830 3.5969 3.9057 3.9424 8.8708 9.2701 9.6166 9.8797 11.1015 11.2325 12.2272 12.2506 k = 0.3147-0.0016-0.3163 ( 4220 PWs) bands (ev): -20.0073 -20.0073 -15.5613 -15.5565 -12.8861 -12.8600 -12.7336 -12.7141 -6.0272 -6.0066 -4.7420 -4.6998 -3.9260 -3.8638 -3.8358 -3.8186 -1.5658 -1.4520 -0.5107 -0.2452 0.4157 0.7498 2.0941 2.1009 2.6211 2.6340 2.9754 2.9923 3.3200 3.3231 3.5931 3.6075 3.9239 3.9610 8.7792 9.1747 9.5338 9.7944 11.0900 11.2109 12.2857 12.3053 k = 0.3249-0.0016-0.3265 ( 4218 PWs) bands (ev): -20.0068 -20.0067 -15.5525 -15.5478 -12.8941 -12.8684 -12.7379 -12.7187 -6.0651 -6.0453 -4.7416 -4.7013 -3.9262 -3.8664 -3.8349 -3.8179 -1.5569 -1.4501 -0.4516 -0.1852 0.4628 0.7938 2.0770 2.0842 2.6058 2.6185 2.9841 3.0021 3.3173 3.3207 3.6039 3.6189 3.9413 3.9789 8.6895 9.0798 9.4525 9.7095 11.0773 11.1885 12.3431 12.3606 k = 0.3350-0.0017-0.3367 ( 4224 PWs) bands (ev): -20.0062 -20.0062 -15.5440 -15.5393 -12.9017 -12.8767 -12.7421 -12.7232 -6.1012 -6.0822 -4.7414 -4.7028 -3.9264 -3.8695 -3.8339 -3.8173 -1.5483 -1.4483 -0.3926 -0.1256 0.5046 0.8317 2.0639 2.0717 2.5904 2.6031 2.9944 3.0135 3.3144 3.3181 3.6155 3.6311 3.9579 3.9957 8.6020 8.9858 9.3732 9.6256 11.0638 11.1660 12.3989 12.4156 k = 0.3452-0.0017-0.3469 ( 4228 PWs) bands (ev): -20.0058 -20.0058 -15.5356 -15.5311 -12.9089 -12.8847 -12.7461 -12.7277 -6.1355 -6.1173 -4.7411 -4.7044 -3.9266 -3.8728 -3.8329 -3.8168 -1.5398 -1.4465 -0.3337 -0.0665 0.5407 0.8632 2.0552 2.0637 2.5752 2.5876 3.0063 3.0264 3.3112 3.3152 3.6279 3.6440 3.9733 4.0114 8.5174 8.8932 9.2962 9.5429 11.0498 11.1435 12.4527 12.4693 k = 0.3554-0.0018-0.3572 ( 4226 PWs) bands (ev): -20.0053 -20.0053 -15.5275 -15.5231 -12.9157 -12.8924 -12.7500 -12.7321 -6.1678 -6.1506 -4.7409 -4.7062 -3.9268 -3.8762 -3.8318 -3.8163 -1.5316 -1.4449 -0.2752 -0.0081 0.5708 0.8880 2.0507 2.0602 2.5599 2.5722 3.0197 3.0409 3.3078 3.3121 3.6410 3.6577 3.9876 4.0255 8.4363 8.8023 9.2221 9.4618 11.0357 11.1215 12.5041 12.5210 k = 0.3655-0.0019-0.3674 ( 4234 PWs) bands (ev): -20.0049 -20.0049 -15.5197 -15.5155 -12.9221 -12.8998 -12.7536 -12.7365 -6.1982 -6.1819 -4.7406 -4.7080 -3.9271 -3.8798 -3.8308 -3.8158 -1.5236 -1.4433 -0.2173 0.0495 0.5948 0.9061 2.0503 2.0610 2.5447 2.5567 3.0347 3.0567 3.3042 3.3087 3.6549 3.6721 4.0003 4.0378 8.3592 8.7137 9.1513 9.3828 11.0218 11.1000 12.5528 12.5699 k = 0.3757-0.0019-0.3776 ( 4228 PWs) bands (ev): -20.0045 -20.0045 -15.5123 -15.5083 -12.9281 -12.9069 -12.7570 -12.7407 -6.2265 -6.2113 -4.7404 -4.7099 -3.9273 -3.8834 -3.8297 -3.8155 -1.5158 -1.4419 -0.1601 0.1060 0.6125 0.9175 2.0540 2.0658 2.5295 2.5413 3.0510 3.0737 3.3006 3.3051 3.6696 3.6872 4.0114 4.0482 8.2868 8.6278 9.0841 9.3062 11.0083 11.0792 12.5985 12.6156 k = 0.3858-0.0020-0.3878 ( 4224 PWs) bands (ev): -20.0041 -20.0041 -15.5052 -15.5015 -12.9335 -12.9136 -12.7602 -12.7448 -6.2528 -6.2385 -4.7401 -4.7118 -3.9275 -3.8870 -3.8287 -3.8153 -1.5083 -1.4407 -0.1039 0.1614 0.6242 0.9227 2.0612 2.0742 2.5144 2.5259 3.0685 3.0917 3.2968 3.3014 3.6850 3.7030 4.0207 4.0564 8.2196 8.5449 9.0212 9.2325 10.9953 11.0594 12.6410 12.6578 k = 0.3960-0.0020-0.3980 ( 4232 PWs) bands (ev): -20.0038 -20.0038 -15.4986 -15.4951 -12.9384 -12.9199 -12.7632 -12.7487 -6.2768 -6.2637 -4.7398 -4.7137 -3.9276 -3.8907 -3.8277 -3.8151 -1.5011 -1.4397 -0.0488 0.2153 0.6301 0.9219 2.0716 2.0856 2.4993 2.5105 3.0870 3.1103 3.2929 3.2976 3.7011 3.7193 4.0280 4.0622 8.1580 8.4654 8.9629 9.1620 10.9831 11.0406 12.6799 12.6962 k = 0.4061-0.0021-0.4082 ( 4232 PWs) bands (ev): -20.0035 -20.0035 -15.4924 -15.4892 -12.9429 -12.9257 -12.7658 -12.7525 -6.2987 -6.2868 -4.7395 -4.7157 -3.9276 -3.8942 -3.8268 -3.8151 -1.4942 -1.4389 0.0051 0.2678 0.6304 0.9158 2.0846 2.0993 2.4843 2.4952 3.1061 3.1291 3.2891 3.2937 3.7178 3.7361 4.0331 4.0655 8.1027 8.3898 8.9097 9.0951 10.9719 11.0230 12.7153 12.7305 k = 0.4163-0.0021-0.4184 ( 4226 PWs) bands (ev): -20.0032 -20.0032 -15.4867 -15.4838 -12.9468 -12.9312 -12.7682 -12.7560 -6.3184 -6.3077 -4.7391 -4.7177 -3.9274 -3.8976 -3.8258 -3.8151 -1.4876 -1.4384 0.0575 0.3187 0.6258 0.9049 2.0997 2.1147 2.4695 2.4801 3.1254 3.1479 3.2853 3.2899 3.7353 3.7534 4.0361 4.0661 8.0540 8.3185 8.8620 9.0323 10.9616 11.0067 12.7467 12.7607 k = 0.4264-0.0022-0.4286 ( 4230 PWs) bands (ev): -20.0029 -20.0029 -15.4816 -15.4790 -12.9501 -12.9362 -12.7702 -12.7593 -6.3358 -6.3263 -4.7386 -4.7196 -3.9272 -3.9010 -3.8249 -3.8153 -1.4813 -1.4381 0.1085 0.3676 0.6167 0.8898 2.1161 2.1311 2.4548 2.4650 3.1446 3.1660 3.2815 3.2862 3.7532 3.7709 4.0369 4.0641 8.0123 8.2518 8.8203 8.9739 10.9526 10.9917 12.7743 12.7868 k = 0.4366-0.0022-0.4388 ( 4234 PWs) bands (ev): -20.0027 -20.0027 -15.4771 -15.4748 -12.9529 -12.9407 -12.7719 -12.7623 -6.3510 -6.3427 -4.7380 -4.7215 -3.9268 -3.9041 -3.8240 -3.8156 -1.4754 -1.4383 0.1578 0.4141 0.6039 0.8708 2.1333 2.1478 2.4406 2.4503 3.1632 3.1832 3.2779 3.2825 3.7715 3.7883 4.0357 4.0597 7.9781 8.1901 8.7847 8.9205 10.9447 10.9782 12.7978 12.8086 k = 0.4467-0.0023-0.4490 ( 4226 PWs) bands (ev): -20.0025 -20.0025 -15.4731 -15.4712 -12.9551 -12.9448 -12.7732 -12.7651 -6.3638 -6.3568 -4.7373 -4.7234 -3.9262 -3.9072 -3.8231 -3.8159 -1.4699 -1.4387 0.2054 0.4570 0.5892 0.8486 2.1506 2.1643 2.4269 2.4360 3.1807 3.1989 3.2742 3.2790 3.7899 3.8055 4.0326 4.0531 7.9515 8.1338 8.7558 8.8722 10.9383 10.9661 12.8173 12.8263 k = 0.4569-0.0023-0.4592 ( 4228 PWs) bands (ev): -20.0024 -20.0024 -15.4697 -15.4682 -12.9568 -12.9483 -12.7742 -12.7675 -6.3743 -6.3686 -4.7365 -4.7252 -3.9254 -3.9100 -3.8222 -3.8163 -1.4648 -1.4396 0.2512 0.4917 0.5772 0.8234 2.1673 2.1796 2.4142 2.4225 3.1968 3.2129 3.2706 3.2755 3.8079 3.8217 4.0281 4.0447 7.9328 8.0833 8.7337 8.8296 10.9333 10.9557 12.8328 12.8399 k = 0.4670-0.0024-0.4694 ( 4234 PWs) bands (ev): -20.0023 -20.0023 -15.4670 -15.4658 -12.9579 -12.9514 -12.7748 -12.7697 -6.3825 -6.3781 -4.7356 -4.7269 -3.9244 -3.9126 -3.8214 -3.8168 -1.4601 -1.4409 0.2949 0.5035 0.5831 0.7955 2.1827 2.1931 2.4029 2.4101 3.2109 3.2247 3.2671 3.2722 3.8249 3.8363 4.0227 4.0354 7.9220 8.0389 8.7186 8.7930 10.9298 10.9468 12.8445 12.8498 k = 0.4772-0.0024-0.4796 ( 4234 PWs) bands (ev): -20.0022 -20.0022 -15.4650 -15.4641 -12.9584 -12.9539 -12.7751 -12.7715 -6.3883 -6.3852 -4.7346 -4.7286 -3.9232 -3.9151 -3.8206 -3.8174 -1.4559 -1.4426 0.3365 0.4882 0.6113 0.7654 2.1959 2.2038 2.3939 2.3995 3.2229 3.2340 3.2637 3.2688 3.8398 3.8483 4.0175 4.0262 7.9191 8.0010 8.7106 8.7627 10.9279 10.9396 12.8527 12.8562 k = 0.4873-0.0025-0.4898 ( 4228 PWs) bands (ev): -20.0021 -20.0021 -15.4636 -15.4631 -12.9584 -12.9559 -12.7749 -12.7729 -6.3917 -6.3900 -4.7335 -4.7301 -3.9218 -3.9173 -3.8198 -3.8180 -1.4521 -1.4448 0.3758 0.4615 0.6463 0.7332 2.2058 2.2105 2.3881 2.3914 3.2324 3.2399 3.2612 3.2653 3.8512 3.8561 4.0138 4.0185 7.9241 7.9699 8.7099 8.7390 10.9276 10.9341 12.8578 12.8597 k = 0.4975-0.0025-0.5000 ( 4232 PWs) bands (ev): -20.0021 -20.0021 -15.4629 -15.4628 -12.9578 -12.9573 -12.7744 -12.7740 -6.3928 -6.3925 -4.7322 -4.7315 -3.9201 -3.9192 -3.8191 -3.8187 -1.4488 -1.4474 0.4125 0.4296 0.6820 0.6993 2.2115 2.2125 2.3862 2.3869 3.2389 3.2407 3.2612 3.2622 3.8576 3.8586 4.0129 4.0138 7.9369 7.9460 8.7163 8.7221 10.9290 10.9302 12.8603 12.8607 k = 0.5025 0.4950-0.0050 ( 4232 PWs) bands (ev): -20.0021 -20.0021 -15.4629 -15.4628 -12.9578 -12.9573 -12.7744 -12.7740 -6.3928 -6.3925 -4.7322 -4.7315 -3.9201 -3.9192 -3.8191 -3.8187 -1.4488 -1.4474 0.4125 0.4296 0.6820 0.6993 2.2115 2.2125 2.3862 2.3869 3.2389 3.2407 3.2612 3.2622 3.8576 3.8586 4.0129 4.0138 7.9369 7.9460 8.7163 8.7221 10.9290 10.9302 12.8603 12.8607 k = 0.5000 0.4975-0.0050 ( 4228 PWs) bands (ev): -20.0021 -20.0021 -15.4628 -15.4628 -12.9575 -12.9575 -12.7742 -12.7742 -6.3927 -6.3927 -4.7319 -4.7319 -3.9197 -3.9197 -3.8189 -3.8189 -1.4481 -1.4481 0.4211 0.4211 0.6907 0.6907 2.2121 2.2121 2.3864 2.3864 3.2400 3.2400 3.2616 3.2616 3.8583 3.8583 4.0133 4.0133 7.9412 7.9412 8.7190 8.7190 10.9295 10.9295 12.8606 12.8606 k = 0.5000 0.4975-0.0050 ( 4228 PWs) bands (ev): -20.0021 -20.0021 -15.4628 -15.4628 -12.9575 -12.9575 -12.7742 -12.7742 -6.3927 -6.3927 -4.7319 -4.7319 -3.9197 -3.9197 -3.8189 -3.8189 -1.4481 -1.4481 0.4211 0.4211 0.6907 0.6907 2.2121 2.2121 2.3864 2.3864 3.2400 3.2400 3.2616 3.2616 3.8583 3.8583 4.0133 4.0133 7.9412 7.9412 8.7190 8.7190 10.9295 10.9295 12.8606 12.8606 k = 0.5001 0.4975 0.0091 ( 4229 PWs) bands (ev): -20.0021 -20.0021 -15.4627 -15.4624 -12.9576 -12.9574 -12.7748 -12.7741 -6.3953 -6.3937 -4.7329 -4.7313 -3.9200 -3.9198 -3.8204 -3.8182 -1.4474 -1.4414 0.4182 0.4246 0.6901 0.6920 2.2118 2.2123 2.3859 2.3859 3.2403 3.2412 3.2614 3.2624 3.8583 3.8587 4.0110 4.0172 7.9382 7.9418 8.7138 8.7208 10.9212 10.9257 12.8622 12.8650 k = 0.5001 0.4976 0.0232 ( 4235 PWs) bands (ev): -20.0020 -20.0020 -15.4620 -15.4615 -12.9577 -12.9573 -12.7759 -12.7746 -6.4014 -6.3982 -4.7343 -4.7312 -3.9206 -3.9203 -3.8226 -3.8183 -1.4395 -1.4274 0.4159 0.4287 0.6903 0.6941 2.2114 2.2124 2.3843 2.3844 3.2421 3.2440 3.2617 3.2637 3.8585 3.8593 4.0106 4.0229 7.9326 7.9399 8.7054 8.7193 10.9008 10.9099 12.8695 12.8751 k = 0.5002 0.4977 0.0374 ( 4235 PWs) bands (ev): -20.0020 -20.0020 -15.4608 -15.4600 -12.9577 -12.9571 -12.7775 -12.7756 -6.4109 -6.4062 -4.7362 -4.7315 -3.9216 -3.9212 -3.8257 -3.8193 -1.4244 -1.4062 0.4141 0.4333 0.6913 0.6971 2.2108 2.2123 2.3816 2.3817 3.2452 3.2484 3.2626 3.2657 3.8591 3.8603 4.0119 4.0303 7.9246 7.9356 8.6938 8.7146 10.8689 10.8826 12.8820 12.8903 k = 0.5003 0.4978 0.0515 ( 4231 PWs) bands (ev): -20.0019 -20.0019 -15.4591 -15.4579 -12.9577 -12.9569 -12.7796 -12.7771 -6.4236 -6.4175 -4.7385 -4.7323 -3.9230 -3.9224 -3.8295 -3.8210 -1.4023 -1.3779 0.4130 0.4384 0.6930 0.7009 2.2102 2.2120 2.3780 2.3781 3.2494 3.2541 3.2642 3.2687 3.8600 3.8616 4.0150 4.0393 7.9142 7.9289 8.6789 8.7067 10.8263 10.8445 12.8990 12.9098 k = 0.5004 0.4978 0.0657 ( 4223 PWs) bands (ev): -20.0018 -20.0018 -15.4568 -15.4554 -12.9577 -12.9566 -12.7822 -12.7791 -6.4395 -6.4320 -4.7411 -4.7334 -3.9247 -3.9240 -3.8339 -3.8235 -1.3736 -1.3428 0.4124 0.4440 0.6954 0.7055 2.2094 2.2117 2.3734 2.3736 3.2541 3.2608 3.2670 3.2730 3.8612 3.8632 4.0199 4.0498 7.9014 7.9199 8.6608 8.6956 10.7738 10.7967 12.9195 12.9325 k = 0.5004 0.4979 0.0798 ( 4231 PWs) bands (ev): -20.0016 -20.0016 -15.4540 -15.4524 -12.9577 -12.9564 -12.7853 -12.7816 -6.4583 -6.4494 -4.7441 -4.7351 -3.9267 -3.9259 -3.8391 -3.8268 -1.3384 -1.3010 0.4123 0.4501 0.6985 0.7110 2.2084 2.2111 2.3680 2.3682 3.2589 3.2665 3.2728 3.2790 3.8627 3.8651 4.0263 4.0618 7.8864 7.9087 8.6396 8.6814 10.7125 10.7402 12.9428 12.9574 k = 0.5005 0.4980 0.0940 ( 4233 PWs) bands (ev): -20.0015 -20.0015 -15.4507 -15.4488 -12.9577 -12.9561 -12.7887 -12.7845 -6.4797 -6.4696 -4.7475 -4.7371 -3.9291 -3.9282 -3.8448 -3.8308 -1.2972 -1.2531 0.4127 0.4565 0.7022 0.7172 2.2074 2.2103 2.3618 2.3620 3.2635 3.2707 3.2821 3.2869 3.8645 3.8674 4.0345 4.0752 7.8691 7.8954 8.6153 8.6642 10.6435 10.6761 12.9682 12.9839 k = 0.5006 0.4980 0.1081 ( 4237 PWs) bands (ev): -20.0013 -20.0013 -15.4470 -15.4449 -12.9576 -12.9558 -12.7926 -12.7880 -6.5034 -6.4921 -4.7512 -4.7395 -3.9318 -3.9309 -3.8511 -3.8355 -1.2504 -1.1992 0.4136 0.4633 0.7065 0.7243 2.2062 2.2094 2.3549 2.3551 3.2680 3.2751 3.2931 3.2967 3.8667 3.8699 4.0441 4.0898 7.8498 7.8801 8.5881 8.6439 10.5679 10.6054 12.9954 13.0115 k = 0.5006 0.4981 0.1222 ( 4238 PWs) bands (ev): -20.0011 -20.0011 -15.4428 -15.4404 -12.9576 -12.9555 -12.7969 -12.7918 -6.5292 -6.5169 -4.7551 -4.7423 -3.9347 -3.9338 -3.8580 -3.8408 -1.1985 -1.1400 0.4149 0.4704 0.7114 0.7322 2.2049 2.2083 2.3474 2.3477 3.2726 3.2802 3.3053 3.3079 3.8691 3.8727 4.0552 4.1055 7.8285 7.8629 8.5580 8.6207 10.4866 10.5292 13.0240 13.0403 k = 0.5007 0.4982 0.1364 ( 4226 PWs) bands (ev): -20.0009 -20.0009 -15.4382 -15.4356 -12.9575 -12.9552 -12.8015 -12.7961 -6.5567 -6.5435 -4.7593 -4.7455 -3.9379 -3.9370 -3.8652 -3.8467 -1.1418 -1.0757 0.4166 0.4777 0.7167 0.7408 2.2035 2.2070 2.3395 2.3397 3.2775 3.2860 3.3185 3.3203 3.8720 3.8759 4.0676 4.1223 7.8053 7.8440 8.5251 8.5947 10.4007 10.4485 13.0542 13.0702 k = 0.5008 0.4983 0.1505 ( 4232 PWs) bands (ev): -20.0007 -20.0007 -15.4332 -15.4304 -12.9575 -12.9549 -12.8065 -12.8007 -6.5856 -6.5716 -4.7637 -4.7490 -3.9414 -3.9405 -3.8728 -3.8532 -1.0809 -1.0069 0.4187 0.4853 0.7225 0.7500 2.2018 2.2055 2.3311 2.3313 3.2829 3.2928 3.3324 3.3337 3.8751 3.8794 4.0813 4.1401 7.7804 7.8236 8.4896 8.5658 10.3110 10.3642 13.0857 13.1014 k = 0.5009 0.4983 0.1647 ( 4230 PWs) bands (ev): -20.0004 -20.0004 -15.4278 -15.4249 -12.9575 -12.9546 -12.8117 -12.8057 -6.6157 -6.6010 -4.7683 -4.7527 -3.9450 -3.9442 -3.8807 -3.8602 -1.0164 -0.9340 0.4210 0.4931 0.7286 0.7599 2.2001 2.2039 2.3224 2.3226 3.2889 3.3004 3.3468 3.3477 3.8785 3.8832 4.0960 4.1586 7.7539 7.8017 8.4516 8.5342 10.2185 10.2771 13.1184 13.1337 k = 0.5009 0.4984 0.1788 ( 4229 PWs) bands (ev): -20.0002 -20.0002 -15.4222 -15.4191 -12.9575 -12.9544 -12.8171 -12.8110 -6.6465 -6.6313 -4.7731 -4.7568 -3.9488 -3.9482 -3.8889 -3.8676 -0.9487 -0.8576 0.4236 0.5010 0.7351 0.7704 2.1982 2.2021 2.3135 2.3137 3.2956 3.3090 3.3618 3.3624 3.8823 3.8872 4.1117 4.1778 7.7259 7.7786 8.4112 8.4999 10.1240 10.1880 13.1522 13.1671 k = 0.5010 0.4985 0.1930 ( 4232 PWs) bands (ev): -19.9999 -19.9999 -15.4162 -15.4130 -12.9576 -12.9541 -12.8227 -12.8165 -6.6779 -6.6623 -4.7779 -4.7611 -3.9528 -3.9524 -3.8972 -3.8753 -0.8785 -0.7783 0.4263 0.5091 0.7418 0.7813 2.1962 2.2001 2.3044 2.3046 3.3030 3.3186 3.3770 3.3773 3.8864 3.8916 4.1283 4.1975 7.6967 7.7545 8.3687 8.4630 10.0284 10.0978 13.1870 13.2014 k = 0.5011 0.4985 0.2071 ( 4234 PWs) bands (ev): -19.9996 -19.9996 -15.4101 -15.4067 -12.9578 -12.9540 -12.8284 -12.8223 -6.7096 -6.6936 -4.7829 -4.7656 -3.9569 -3.9567 -3.9055 -3.8834 -0.8062 -0.6966 0.4292 0.5173 0.7486 0.7925 2.1941 2.1981 2.2953 2.2955 3.3113 3.3291 3.3924 3.3925 3.8908 3.8963 4.1456 4.2177 7.6663 7.7295 8.3242 8.4234 9.9325 10.0071 13.2223 13.2362 k = 0.5011 0.4986 0.2212 ( 4231 PWs) bands (ev): -19.9994 -19.9994 -15.4037 -15.4003 -12.9580 -12.9539 -12.8342 -12.8282 -6.7412 -6.7251 -4.7878 -4.7703 -3.9611 -3.9610 -3.9139 -3.8917 -0.7325 -0.6129 0.4323 0.5256 0.7554 0.8039 2.1919 2.1959 2.2862 2.2863 3.3205 3.3406 3.4077 3.4078 3.8956 3.9013 4.1634 4.2380 7.6350 7.7037 8.2780 8.3812 9.8371 9.9168 13.2578 13.2712 k = 0.5012 0.4987 0.2354 ( 4228 PWs) bands (ev): -19.9991 -19.9991 -15.3972 -15.3937 -12.9583 -12.9539 -12.8400 -12.8342 -6.7725 -6.7563 -4.7928 -4.7751 -3.9657 -3.9652 -3.9222 -3.9002 -0.6578 -0.5280 0.4354 0.5340 0.7622 0.8154 2.1897 2.1938 2.2772 2.2773 3.3306 3.3530 3.4230 3.4230 3.9006 3.9065 4.1817 4.2585 7.6027 7.6774 8.2302 8.3365 9.7430 9.8273 13.2932 13.3060 k = 0.5013 0.4988 0.2495 ( 4228 PWs) bands (ev): -19.9988 -19.9988 -15.3906 -15.3871 -12.9587 -12.9540 -12.8457 -12.8402 -6.8033 -6.7872 -4.7977 -4.7799 -3.9703 -3.9694 -3.9304 -3.9087 -0.5828 -0.4424 0.4386 0.5426 0.7689 0.8268 2.1874 2.1916 2.2683 2.2684 3.3416 3.3663 3.4380 3.4381 3.9060 3.9120 4.2003 4.2790 7.5699 7.6507 8.1812 8.2893 9.6510 9.7395 13.3280 13.3402 k = 0.5014 0.4988 0.2637 ( 4220 PWs) bands (ev): -19.9985 -19.9985 -15.3839 -15.3804 -12.9592 -12.9542 -12.8514 -12.8462 -6.8333 -6.8175 -4.8025 -4.7849 -3.9750 -3.9736 -3.9383 -3.9173 -0.5080 -0.3567 0.4419 0.5513 0.7752 0.8379 2.1851 2.1894 2.2596 2.2597 3.3535 3.3803 3.4526 3.4528 3.9116 3.9177 4.2191 4.2992 7.5365 7.6238 8.1314 8.2397 9.5619 9.6539 13.3617 13.3732 k = 0.5014 0.4989 0.2778 ( 4214 PWs) bands (ev): -19.9982 -19.9982 -15.3773 -15.3738 -12.9599 -12.9545 -12.8568 -12.8520 -6.8625 -6.8469 -4.8072 -4.7899 -3.9797 -3.9777 -3.9460 -3.9259 -0.4340 -0.2715 0.4453 0.5601 0.7812 0.8486 2.1829 2.1874 2.2512 2.2512 3.3664 3.3951 3.4668 3.4671 3.9175 3.9236 4.2379 4.3190 7.5027 7.5967 8.0810 8.1879 9.4764 9.5710 13.3938 13.4045 k = 0.5015 0.4990 0.2919 ( 4221 PWs) bands (ev): -19.9979 -19.9979 -15.3707 -15.3673 -12.9607 -12.9550 -12.8621 -12.8578 -6.8905 -6.8754 -4.8118 -4.7948 -3.9843 -3.9817 -3.9533 -3.9343 -0.3613 -0.1876 0.4488 0.5691 0.7867 0.8585 2.1808 2.1854 2.2430 2.2431 3.3800 3.4106 3.4803 3.4809 3.9235 3.9296 4.2566 4.3383 7.4688 7.5696 8.0307 8.1342 9.3952 9.4914 13.4240 13.4338 k = 0.5016 0.4990 0.3061 ( 4215 PWs) bands (ev): -19.9977 -19.9977 -15.3643 -15.3609 -12.9616 -12.9557 -12.8670 -12.8632 -6.9173 -6.9027 -4.8162 -4.7997 -3.9889 -3.9856 -3.9603 -3.9426 -0.2904 -0.1056 0.4525 0.5784 0.7915 0.8676 2.1788 2.1837 2.2353 2.2354 3.3944 3.4265 3.4932 3.4941 3.9297 3.9358 4.2751 4.3569 7.4349 7.5425 7.9807 8.0788 9.3189 9.4155 13.4518 13.4606 k = 0.5016 0.4991 0.3202 ( 4227 PWs) bands (ev): -19.9974 -19.9974 -15.3580 -15.3547 -12.9627 -12.9565 -12.8716 -12.8684 -6.9426 -6.9286 -4.8203 -4.8045 -3.9934 -3.9894 -3.9668 -3.9507 -0.2218 -0.0264 0.4567 0.5879 0.7955 0.8755 2.1770 2.1820 2.2280 2.2280 3.4095 3.4427 3.5053 3.5066 3.9360 3.9419 4.2933 4.3745 7.4014 7.5156 7.9318 8.0224 9.2480 9.3436 13.4770 13.4848 k = 0.5017 0.4992 0.3344 ( 4231 PWs) bands (ev): -19.9972 -19.9972 -15.3520 -15.3488 -12.9638 -12.9576 -12.8759 -12.8732 -6.9663 -6.9531 -4.8242 -4.8091 -3.9977 -3.9930 -3.9729 -3.9584 -0.1560 0.0492 0.4617 0.5976 0.7987 0.8821 2.1754 2.1806 2.2211 2.2212 3.4251 3.4590 3.5167 3.5185 3.9423 3.9480 4.3111 4.3911 7.3684 7.4887 7.8844 7.9657 9.1828 9.2763 13.4993 13.5061 k = 0.5018 0.4993 0.3485 ( 4231 PWs) bands (ev): -19.9969 -19.9969 -15.3462 -15.3432 -12.9651 -12.9588 -12.8798 -12.8776 -6.9884 -6.9760 -4.8278 -4.8136 -4.0018 -3.9964 -3.9785 -3.9658 -0.0935 0.1199 0.4681 0.6077 0.8008 0.8870 2.1740 2.1793 2.2147 2.2149 3.4410 3.4752 3.5273 3.5295 3.9486 3.9540 4.3283 4.4064 7.3365 7.4618 7.8391 7.9095 9.1237 9.2136 13.5188 13.5246 k = 0.5019 0.4993 0.3627 ( 4230 PWs) bands (ev): -19.9967 -19.9967 -15.3407 -15.3379 -12.9664 -12.9602 -12.8832 -12.8816 -7.0087 -6.9972 -4.8311 -4.8179 -4.0056 -3.9996 -3.9836 -3.9729 -0.0345 0.1841 0.4770 0.6182 0.8018 0.8900 2.1728 2.1782 2.2090 2.2092 3.4570 3.4910 3.5370 3.5398 3.9547 3.9597 4.3449 4.4202 7.3060 7.4348 7.7964 7.8548 9.0708 9.1559 13.5355 13.5404 k = 0.5019 0.4994 0.3768 ( 4234 PWs) bands (ev): -19.9965 -19.9965 -15.3357 -15.3331 -12.9678 -12.9618 -12.8862 -12.8850 -7.0271 -7.0166 -4.8340 -4.8219 -4.0091 -4.0025 -3.9882 -3.9794 0.0205 0.2396 0.4900 0.6291 0.8017 0.8908 2.1719 2.1772 2.2038 2.2040 3.4728 3.5060 3.5460 3.5492 3.9605 3.9652 4.3609 4.4323 7.2775 7.4076 7.7568 7.8029 9.0242 9.1032 13.5496 13.5536 k = 0.5020 0.4995 0.3909 ( 4232 PWs) bands (ev): -19.9963 -19.9963 -15.3310 -15.3287 -12.9691 -12.9634 -12.8889 -12.8880 -7.0435 -7.0341 -4.8366 -4.8257 -4.0121 -4.0052 -3.9923 -3.9854 0.0713 0.2838 0.5093 0.6404 0.8003 0.8893 2.1711 2.1763 2.1994 2.1996 3.4882 3.5198 3.5543 3.5579 3.9661 3.9704 4.3760 4.4427 7.2516 7.3800 7.7207 7.7549 8.9837 9.0557 13.5612 13.5645 k = 0.5021 0.4995 0.4051 ( 4233 PWs) bands (ev): -19.9962 -19.9962 -15.3268 -15.3247 -12.9704 -12.9651 -12.8911 -12.8905 -7.0579 -7.0496 -4.8387 -4.8291 -4.0148 -4.0076 -3.9959 -3.9908 0.1177 0.3149 0.5361 0.6520 0.7976 0.8851 2.1705 2.1753 2.1957 2.1958 3.5028 3.5320 3.5621 3.5657 3.9712 3.9750 4.3902 4.4510 7.2289 7.3521 7.6884 7.7120 8.9494 9.0134 13.5707 13.5733 k = 0.5021 0.4996 0.4192 ( 4246 PWs) bands (ev): -19.9960 -19.9960 -15.3232 -15.3214 -12.9715 -12.9668 -12.8929 -12.8926 -7.0702 -7.0631 -4.8405 -4.8322 -4.0169 -4.0099 -3.9990 -3.9955 0.1595 0.3336 0.5692 0.6639 0.7937 0.8780 2.1700 2.1743 2.1928 2.1928 3.5161 3.5421 3.5696 3.5728 3.9758 3.9791 4.4035 4.4574 7.2102 7.3240 7.6603 7.6751 8.9211 8.9765 13.5782 13.5803 k = 0.5022 0.4997 0.4334 ( 4246 PWs) bands (ev): -19.9959 -19.9959 -15.3200 -15.3185 -12.9724 -12.9684 -12.8944 -12.8943 -7.0804 -7.0745 -4.8419 -4.8350 -4.0185 -4.0119 -4.0016 -3.9995 0.1967 0.3423 0.6057 0.6759 0.7888 0.8679 2.1696 2.1732 2.1905 2.1907 3.5280 3.5498 3.5766 3.5790 3.9798 3.9826 4.4156 4.4615 7.1961 7.2963 7.6366 7.6447 8.8988 8.9449 13.5841 13.5857 k = 0.5023 0.4998 0.4475 ( 4244 PWs) bands (ev): -19.9958 -19.9958 -15.3175 -15.3163 -12.9731 -12.9699 -12.8956 -12.8955 -7.0883 -7.0837 -4.8428 -4.8374 -4.0196 -4.0138 -4.0038 -4.0027 0.2293 0.3437 0.6422 0.6878 0.7833 0.8547 2.1693 2.1721 2.1889 2.1892 3.5381 3.5552 3.5829 3.5844 3.9832 3.9854 4.4266 4.4635 7.1871 7.2698 7.6174 7.6211 8.8823 8.9187 13.5885 13.5897 k = 0.5024 0.4998 0.4617 ( 4242 PWs) bands (ev): -19.9957 -19.9957 -15.3155 -15.3147 -12.9735 -12.9711 -12.8964 -12.8964 -7.0941 -7.0908 -4.8433 -4.8393 -4.0201 -4.0156 -4.0054 -4.0050 0.2575 0.3397 0.6756 0.6992 0.7782 0.8385 2.1691 2.1711 2.1879 2.1882 3.5463 3.5583 3.5880 3.5887 3.9859 3.9874 4.4362 4.4634 7.1836 7.2454 7.6029 7.6041 8.8715 8.8978 13.5916 13.5924 k = 0.5024 0.4999 0.4758 ( 4242 PWs) bands (ev): -19.9957 -19.9957 -15.3142 -15.3137 -12.9736 -12.9721 -12.8970 -12.8970 -7.0976 -7.0956 -4.8433 -4.8409 -4.0200 -4.0171 -4.0065 -4.0064 0.2814 0.3311 0.7020 0.7092 0.7762 0.8198 2.1691 2.1702 2.1875 2.1876 3.5524 3.5596 3.5916 3.5918 3.9877 3.9887 4.4444 4.4611 7.1859 7.2243 7.5933 7.5935 8.8663 8.8823 13.5936 13.5941 k = 0.5025 0.5000 0.4899 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3135 -15.3133 -12.9734 -12.9729 -12.8972 -12.8972 -7.0989 -7.0982 -4.8429 -4.8421 -4.0194 -4.0184 -4.0070 -4.0070 0.3011 0.3184 0.7157 0.7160 0.7825 0.7999 2.1693 2.1697 2.1874 2.1874 3.5566 3.5590 3.5934 3.5934 3.9887 3.9891 4.4509 4.4568 7.1940 7.2075 7.5887 7.5887 8.8666 8.8722 13.5946 13.5947 k = 0.5025 0.5000 0.4899 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3135 -15.3133 -12.9734 -12.9729 -12.8972 -12.8972 -7.0989 -7.0982 -4.8429 -4.8421 -4.0194 -4.0184 -4.0070 -4.0070 0.3011 0.3184 0.7157 0.7160 0.7825 0.7999 2.1693 2.1697 2.1874 2.1874 3.5566 3.5590 3.5934 3.5934 3.9887 3.9891 4.4509 4.4568 7.1940 7.2075 7.5887 7.5887 8.8666 8.8722 13.5946 13.5947 k = 0.5000 0.4975 0.4950 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3133 -15.3133 -12.9732 -12.9732 -12.8973 -12.8973 -7.0988 -7.0988 -4.8425 -4.8425 -4.0189 -4.0189 -4.0071 -4.0071 0.3101 0.3101 0.7172 0.7172 0.7902 0.7902 2.1695 2.1695 2.1873 2.1873 3.5580 3.5580 3.5937 3.5937 3.9890 3.9890 4.4539 4.4539 7.2002 7.2002 7.5882 7.5882 8.8689 8.8689 13.5947 13.5947 k = 0.5000-0.0025-0.0025 ( 4204 PWs) bands (ev): -20.0102 -20.0102 -15.6171 -15.6171 -12.8820 -12.8820 -12.6365 -12.6365 -5.6475 -5.6475 -4.7080 -4.7080 -3.8789 -3.8789 -3.8140 -3.8140 -1.6445 -1.6445 -1.2754 -1.2754 0.6582 0.6582 2.6416 2.6416 2.6952 2.6952 3.1395 3.1395 3.2256 3.2256 3.4776 3.4776 3.5301 3.5301 8.7503 8.7503 10.9181 10.9181 11.4094 11.4094 12.2084 12.2084 k = 0.5001 0.0076 0.0076 ( 4202 PWs) bands (ev): -20.0102 -20.0102 -15.6169 -15.6167 -12.8824 -12.8818 -12.6368 -12.6368 -5.6498 -5.6496 -4.7094 -4.7065 -3.8801 -3.8777 -3.8141 -3.8140 -1.6446 -1.6403 -1.2735 -1.2731 0.6552 0.6612 2.6406 2.6406 2.6938 2.6942 3.1388 3.1394 3.2259 3.2263 3.4783 3.4786 3.5303 3.5324 8.7459 8.7522 10.9139 10.9147 11.4055 11.4081 12.2062 12.2134 k = 0.5002 0.0178 0.0177 ( 4200 PWs) bands (ev): -20.0101 -20.0101 -15.6161 -15.6157 -12.8829 -12.8817 -12.6378 -12.6377 -5.6565 -5.6562 -4.7107 -4.7050 -3.8811 -3.8764 -3.8142 -3.8142 -1.6405 -1.6318 -1.2675 -1.2666 0.6523 0.6642 2.6379 2.6379 2.6901 2.6910 3.1374 3.1386 3.2272 3.2280 3.4808 3.4815 3.5330 3.5372 8.7393 8.7519 10.9023 10.9037 11.3965 11.4016 12.2068 12.2211 k = 0.5003 0.0279 0.0278 ( 4202 PWs) bands (ev): -20.0101 -20.0100 -15.6148 -15.6142 -12.8836 -12.8817 -12.6394 -12.6392 -5.6675 -5.6670 -4.7119 -4.7036 -3.8820 -3.8751 -3.8145 -3.8145 -1.6323 -1.6193 -1.2573 -1.2560 0.6494 0.6672 2.6333 2.6333 2.6843 2.6857 3.1353 3.1371 3.2295 3.2307 3.4851 3.4860 3.5381 3.5444 8.7303 8.7493 10.8832 10.8851 11.3825 11.3897 12.2105 12.2313 k = 0.5004 0.0381 0.0379 ( 4203 PWs) bands (ev): -20.0099 -20.0099 -15.6129 -15.6122 -12.8844 -12.8820 -12.6416 -12.6413 -5.6828 -5.6820 -4.7130 -4.7023 -3.8828 -3.8740 -3.8150 -3.8149 -1.6201 -1.6029 -1.2431 -1.2412 0.6465 0.6703 2.6271 2.6271 2.6765 2.6783 3.1325 3.1351 3.2328 3.2343 3.4910 3.4923 3.5454 3.5537 8.7189 8.7443 10.8569 10.8589 11.3635 11.3727 12.2172 12.2439 k = 0.5005 0.0482 0.0480 ( 4209 PWs) bands (ev): -20.0098 -20.0098 -15.6104 -15.6095 -12.8854 -12.8823 -12.6444 -12.6441 -5.7021 -5.7010 -4.7140 -4.7011 -3.8834 -3.8730 -3.8156 -3.8153 -1.6039 -1.5826 -1.2250 -1.2222 0.6437 0.6735 2.6193 2.6193 2.6667 2.6690 3.1290 3.1325 3.2370 3.2388 3.4985 3.5001 3.5549 3.5652 8.7052 8.7371 10.8235 10.8253 11.3397 11.3503 12.2269 12.2587 k = 0.5006 0.0584 0.0581 ( 4207 PWs) bands (ev): -20.0096 -20.0096 -15.6074 -15.6064 -12.8865 -12.8828 -12.6477 -12.6474 -5.7252 -5.7236 -4.7149 -4.7002 -3.8840 -3.8723 -3.8164 -3.8158 -1.5840 -1.5586 -1.2029 -1.1992 0.6409 0.6768 2.6101 2.6101 2.6553 2.6581 3.1250 3.1295 3.2421 3.2442 3.5075 3.5093 3.5664 3.5785 8.6892 8.7277 10.7832 10.7845 11.3111 11.3225 12.2396 12.2755 k = 0.5007 0.0685 0.0682 ( 4211 PWs) bands (ev): -20.0094 -20.0094 -15.6039 -15.6026 -12.8877 -12.8834 -12.6517 -12.6513 -5.7518 -5.7498 -4.7158 -4.6995 -3.8844 -3.8718 -3.8175 -3.8163 -1.5604 -1.5312 -1.1770 -1.1721 0.6381 0.6802 2.5996 2.5997 2.6425 2.6457 3.1206 3.1261 3.2479 3.2503 3.5179 3.5199 3.5795 3.5935 8.6708 8.7161 10.7361 10.7366 11.2777 11.2896 12.2552 12.2943 k = 0.5008 0.0787 0.0783 ( 4217 PWs) bands (ev): -20.0092 -20.0092 -15.5998 -15.5984 -12.8890 -12.8842 -12.6562 -12.6557 -5.7817 -5.7791 -4.7166 -4.6991 -3.8849 -3.8717 -3.8187 -3.8170 -1.5334 -1.5006 -1.1475 -1.1411 0.6355 0.6838 2.5881 2.5882 2.6283 2.6320 3.1160 3.1227 3.2545 3.2571 3.5294 3.5318 3.5942 3.6099 8.6502 8.7023 10.6821 10.6826 11.2397 11.2513 12.2736 12.3150 k = 0.5009 0.0888 0.0884 ( 4222 PWs) bands (ev): -20.0089 -20.0089 -15.5952 -15.5937 -12.8905 -12.8851 -12.6612 -12.6606 -5.8146 -5.8112 -4.7174 -4.6991 -3.8853 -3.8720 -3.8202 -3.8178 -1.5032 -1.4668 -1.1144 -1.1063 0.6330 0.6876 2.5756 2.5757 2.6132 2.6173 3.1112 3.1191 3.2618 3.2645 3.5421 3.5446 3.6102 3.6277 8.6273 8.6864 10.6211 10.6230 11.1972 11.2080 12.2948 12.3375 k = 0.5010 0.0990 0.0985 ( 4221 PWs) bands (ev): -20.0086 -20.0086 -15.5901 -15.5884 -12.8921 -12.8861 -12.6667 -12.6661 -5.8501 -5.8460 -4.7183 -4.6994 -3.8858 -3.8727 -3.8218 -3.8187 -1.4699 -1.4302 -1.0780 -1.0678 0.6307 0.6917 2.5623 2.5625 2.5972 2.6018 3.1064 3.1157 3.2697 3.2726 3.5557 3.5584 3.6273 3.6465 8.6023 8.6684 10.5541 10.5575 11.1503 11.1596 12.3186 12.3618 k = 0.5011 0.1091 0.1086 ( 4227 PWs) bands (ev): -20.0083 -20.0083 -15.5846 -15.5827 -12.8938 -12.8872 -12.6727 -12.6720 -5.8879 -5.8831 -4.7192 -4.7002 -3.8865 -3.8739 -3.8237 -3.8198 -1.4338 -1.3909 -1.0385 -1.0259 0.6286 0.6960 2.5484 2.5487 2.5806 2.5856 3.1018 3.1126 3.2782 3.2813 3.5701 3.5730 3.6454 3.6663 8.5751 8.6484 10.4814 10.4865 11.0991 11.1064 12.3450 12.3879 k = 0.5012 0.1193 0.1187 ( 4227 PWs) bands (ev): -20.0080 -20.0080 -15.5785 -15.5765 -12.8956 -12.8885 -12.6791 -12.6784 -5.9278 -5.9222 -4.7203 -4.7013 -3.8873 -3.8754 -3.8258 -3.8212 -1.3950 -1.3490 -0.9960 -0.9807 0.6267 0.7007 2.5341 2.5344 2.5634 2.5689 3.0976 3.1100 3.2873 3.2905 3.5851 3.5882 3.6643 3.6868 8.5457 8.6265 10.4035 10.4104 11.0438 11.0486 12.3738 12.4158 k = 0.5013 0.1295 0.1288 ( 4228 PWs) bands (ev): -20.0076 -20.0076 -15.5721 -15.5699 -12.8974 -12.8899 -12.6860 -12.6851 -5.9694 -5.9630 -4.7215 -4.7029 -3.8883 -3.8774 -3.8282 -3.8229 -1.3536 -1.3048 -0.9508 -0.9326 0.6251 0.7058 2.5193 2.5198 2.5460 2.5518 3.0940 3.1080 3.2968 3.3001 3.6007 3.6039 3.6838 3.7081 8.5144 8.6027 10.3209 10.3296 10.9846 10.9865 12.4049 12.4455 k = 0.5014 0.1396 0.1389 ( 4228 PWs) bands (ev): -20.0073 -20.0073 -15.5652 -15.5629 -12.8994 -12.8914 -12.6932 -12.6923 -6.0125 -6.0053 -4.7229 -4.7048 -3.8896 -3.8798 -3.8307 -3.8249 -1.3100 -1.2583 -0.9032 -0.8818 0.6239 0.7113 2.5043 2.5049 2.5283 2.5345 3.0911 3.1067 3.3068 3.3103 3.6166 3.6200 3.7040 3.7300 8.4810 8.5770 10.2338 10.2445 10.9205 10.9217 12.4383 12.4771 k = 0.5015 0.1498 0.1490 ( 4232 PWs) bands (ev): -20.0069 -20.0069 -15.5579 -15.5555 -12.9015 -12.8929 -12.7007 -12.6998 -6.0567 -6.0487 -4.7244 -4.7072 -3.8912 -3.8826 -3.8335 -3.8272 -1.2641 -1.2097 -0.8533 -0.8286 0.6230 0.7172 2.4892 2.4898 2.5105 2.5170 3.0891 3.1065 3.3172 3.3208 3.6328 3.6364 3.7246 3.7523 8.4458 8.5496 10.1428 10.1554 10.8508 10.8556 12.4738 12.5105 k = 0.5016 0.1599 0.1591 ( 4228 PWs) bands (ev): -20.0064 -20.0064 -15.5502 -15.5477 -12.9036 -12.8946 -12.7086 -12.7076 -6.1018 -6.0931 -4.7262 -4.7099 -3.8931 -3.8857 -3.8366 -3.8300 -1.2163 -1.1592 -0.8016 -0.7732 0.6225 0.7236 2.4741 2.4747 2.4927 2.4994 3.0881 3.1074 3.3280 3.3316 3.6492 3.6530 3.7457 3.7751 8.4088 8.5204 10.0484 10.0629 10.7780 10.7865 12.5114 12.5458 k = 0.5017 0.1701 0.1692 ( 4230 PWs) bands (ev): -20.0060 -20.0060 -15.5422 -15.5395 -12.9058 -12.8964 -12.7167 -12.7156 -6.1477 -6.1382 -4.7281 -4.7131 -3.8954 -3.8891 -3.8398 -3.8332 -1.1666 -1.1067 -0.7481 -0.7161 0.6225 0.7305 2.4589 2.4595 2.4749 2.4818 3.0884 3.1095 3.3391 3.3428 3.6657 3.6696 3.7670 3.7983 8.3701 8.4897 9.9508 9.9674 10.7024 10.7148 12.5509 12.5829 k = 0.5018 0.1802 0.1793 ( 4231 PWs) bands (ev): -20.0056 -20.0056 -15.5339 -15.5311 -12.9080 -12.8982 -12.7251 -12.7239 -6.1939 -6.1838 -4.7303 -4.7166 -3.8980 -3.8929 -3.8434 -3.8369 -1.1152 -1.0525 -0.6933 -0.6576 0.6229 0.7379 2.4439 2.4444 2.4574 2.4643 3.0901 3.1130 3.3504 3.3543 3.6821 3.6862 3.7887 3.8218 8.3298 8.4574 9.8506 9.8692 10.6244 10.6409 12.5921 12.6217 k = 0.5019 0.1904 0.1894 ( 4243 PWs) bands (ev): -20.0051 -20.0051 -15.5253 -15.5224 -12.9103 -12.9002 -12.7337 -12.7324 -6.2404 -6.2297 -4.7328 -4.7205 -3.9010 -3.8969 -3.8472 -3.8411 -1.0622 -0.9967 -0.6374 -0.5979 0.6239 0.7458 2.4290 2.4293 2.4402 2.4469 3.0932 3.1181 3.3620 3.3659 3.6985 3.7026 3.8107 3.8455 8.2880 8.4237 9.7482 9.7687 10.5445 10.5651 12.6351 12.6623 k = 0.5020 0.2005 0.1995 ( 4239 PWs) bands (ev): -20.0047 -20.0047 -15.5164 -15.5134 -12.9127 -12.9022 -12.7423 -12.7410 -6.2869 -6.2757 -4.7355 -4.7246 -3.9043 -3.9012 -3.8513 -3.8457 -1.0078 -0.9394 -0.5805 -0.5373 0.6253 0.7542 2.4142 2.4143 2.4235 2.4298 3.0980 3.1247 3.3738 3.3778 3.7147 3.7190 3.8329 3.8696 8.2448 8.3886 9.6440 9.6665 10.4631 10.4879 12.6796 12.7045 k = 0.5021 0.2107 0.2096 ( 4237 PWs) bands (ev): -20.0042 -20.0042 -15.5073 -15.5042 -12.9151 -12.9043 -12.7511 -12.7497 -6.3333 -6.3215 -4.7384 -4.7291 -3.9079 -3.9057 -3.8557 -3.8509 -0.9523 -0.8807 -0.5230 -0.4763 0.6274 0.7631 2.3990 2.3998 2.4074 2.4129 3.1045 3.1331 3.3857 3.3897 3.7306 3.7351 3.8553 3.8940 8.2003 8.3521 9.5383 9.5629 10.3806 10.4096 12.7254 12.7483 k = 0.5022 0.2208 0.2197 ( 4239 PWs) bands (ev): -20.0038 -20.0038 -15.4980 -15.4949 -12.9175 -12.9065 -12.7600 -12.7585 -6.3793 -6.3671 -4.7415 -4.7339 -3.9119 -3.9104 -3.8604 -3.8565 -0.8957 -0.8207 -0.4650 -0.4150 0.6299 0.7723 2.3837 2.3856 2.3922 2.3964 3.1126 3.1431 3.3976 3.4017 3.7463 3.7509 3.8780 3.9186 8.1547 8.3145 9.4316 9.4582 10.2975 10.3306 12.7724 12.7934 k = 0.5024 0.2310 0.2298 ( 4235 PWs) bands (ev): -20.0033 -20.0033 -15.4886 -15.4854 -12.9200 -12.9087 -12.7689 -12.7673 -6.4248 -6.4123 -4.7449 -4.7389 -3.9161 -3.9153 -3.8654 -3.8625 -0.8382 -0.7596 -0.4068 -0.3538 0.6330 0.7820 2.3682 2.3716 2.3778 2.3804 3.1226 3.1548 3.4096 3.4137 3.7617 3.7664 3.9009 3.9435 8.1080 8.2757 9.3244 9.3530 10.2140 10.2513 12.8205 12.8396 k = 0.5025 0.2411 0.2399 ( 4233 PWs) bands (ev): -20.0028 -20.0028 -15.4790 -15.4758 -12.9225 -12.9111 -12.7777 -12.7760 -6.4697 -6.4568 -4.7485 -4.7441 -3.9206 -3.9203 -3.8708 -3.8690 -0.7800 -0.6976 -0.3485 -0.2928 0.6366 0.7919 2.3529 2.3578 2.3640 2.3649 3.1344 3.1682 3.4215 3.4257 3.7768 3.7815 3.9240 3.9686 8.0605 8.2358 9.2169 9.2475 10.1306 10.1720 12.8694 12.8869 k = 0.5026 0.2513 0.2500 ( 4231 PWs) bands (ev): -20.0024 -20.0024 -15.4694 -15.4661 -12.9250 -12.9134 -12.7865 -12.7847 -6.5138 -6.5007 -4.7523 -4.7495 -3.9255 -3.9252 -3.8765 -3.8759 -0.7214 -0.6349 -0.2902 -0.2324 0.6407 0.8020 2.3378 2.3441 2.3503 2.3509 3.1478 3.1832 3.4333 3.4375 3.7914 3.7962 3.9474 3.9940 8.0122 8.1949 9.1096 9.1422 10.0476 10.0929 12.9189 12.9350 k = 0.5027 0.2614 0.2601 ( 4235 PWs) bands (ev): -20.0019 -20.0019 -15.4597 -15.4564 -12.9276 -12.9159 -12.7951 -12.7933 -6.5570 -6.5437 -4.7564 -4.7551 -3.9307 -3.9301 -3.8831 -3.8825 -0.6626 -0.5716 -0.2321 -0.1728 0.6452 0.8122 2.3232 2.3303 2.3366 2.3383 3.1630 3.1997 3.4450 3.4492 3.8057 3.8106 3.9710 4.0196 7.9633 8.1531 9.0028 9.0375 9.9654 10.0145 12.9687 12.9836 k = 0.5028 0.2716 0.2702 ( 4236 PWs) bands (ev): -20.0015 -20.0014 -15.4500 -15.4467 -12.9302 -12.9184 -12.8036 -12.8018 -6.5991 -6.5857 -4.7608 -4.7605 -3.9360 -3.9350 -3.8907 -3.8888 -0.6038 -0.5080 -0.1744 -0.1142 0.6501 0.8224 2.3091 2.3166 2.3238 2.3262 3.1798 3.2177 3.4564 3.4606 3.8195 3.8244 3.9949 4.0455 7.9139 8.1104 8.8971 8.9337 9.8842 9.9369 13.0186 13.0325 k = 0.5029 0.2817 0.2803 ( 4230 PWs) bands (ev): -20.0010 -20.0010 -15.4404 -15.4371 -12.9328 -12.9211 -12.8119 -12.8100 -6.6400 -6.6267 -4.7665 -4.7649 -3.9414 -3.9401 -3.8984 -3.8953 -0.5452 -0.4442 -0.1171 -0.0568 0.6554 0.8324 2.2955 2.3033 2.3118 2.3146 3.1981 3.2370 3.4675 3.4717 3.8328 3.8378 4.0190 4.0716 7.8643 8.0669 8.7928 8.8312 9.8045 9.8604 13.0682 13.0814 k = 0.5030 0.2919 0.2904 ( 4228 PWs) bands (ev): -20.0006 -20.0006 -15.4308 -15.4275 -12.9354 -12.9237 -12.8199 -12.8180 -6.6797 -6.6664 -4.7723 -4.7694 -3.9468 -3.9452 -3.9064 -3.9022 -0.4870 -0.3806 -0.0602 -0.0007 0.6609 0.8421 2.2826 2.2904 2.3004 2.3035 3.2177 3.2574 3.4783 3.4824 3.8457 3.8508 4.0434 4.0978 7.8146 8.0226 8.6904 8.7305 9.7263 9.7853 13.1174 13.1300 k = 0.5031 0.3020 0.3005 ( 4228 PWs) bands (ev): -20.0001 -20.0001 -15.4214 -15.4181 -12.9380 -12.9265 -12.8276 -12.8258 -6.7180 -6.7048 -4.7781 -4.7740 -3.9521 -3.9503 -3.9144 -3.9092 -0.4295 -0.3174 -0.0040 0.0540 0.6667 0.8514 2.2704 2.2781 2.2895 2.2928 3.2385 3.2787 3.4887 3.4927 3.8582 3.8632 4.0681 4.1243 7.7650 7.9776 8.5902 8.6319 9.6501 9.7118 13.1657 13.1778 k = 0.5032 0.3122 0.3106 ( 4228 PWs) bands (ev): -19.9997 -19.9997 -15.4121 -15.4089 -12.9407 -12.9294 -12.8350 -12.8332 -6.7549 -6.7419 -4.7839 -4.7787 -3.9575 -3.9554 -3.9226 -3.9164 -0.3730 -0.2549 0.0515 0.1070 0.6727 0.8600 2.2588 2.2665 2.2792 2.2826 3.2603 3.3007 3.4987 3.5025 3.8701 3.8752 4.0929 4.1508 7.7157 7.9318 8.4929 8.5357 9.5761 9.6400 13.2127 13.2246 k = 0.5033 0.3224 0.3207 ( 4231 PWs) bands (ev): -19.9993 -19.9993 -15.4030 -15.3998 -12.9433 -12.9323 -12.8420 -12.8403 -6.7903 -6.7775 -4.7896 -4.7834 -3.9627 -3.9605 -3.9306 -3.9237 -0.3176 -0.1935 0.1063 0.1583 0.6787 0.8680 2.2480 2.2555 2.2694 2.2729 3.2829 3.3232 3.5082 3.5118 3.8816 3.8866 4.1180 4.1774 7.6669 7.8853 8.3988 8.4424 9.5046 9.5703 13.2580 13.2698 k = 0.5034 0.3325 0.3308 ( 4228 PWs) bands (ev): -19.9989 -19.9989 -15.3942 -15.3910 -12.9460 -12.9353 -12.8487 -12.8470 -6.8240 -6.8115 -4.7952 -4.7882 -3.9679 -3.9654 -3.9386 -3.9311 -0.2636 -0.1334 0.1602 0.2078 0.6848 0.8750 2.2380 2.2453 2.2601 2.2637 3.3060 3.3460 3.5171 3.5206 3.8925 3.8975 4.1432 4.2038 7.6189 7.8381 8.3084 8.3523 9.4357 9.5028 13.3013 13.3131 k = 0.5035 0.3427 0.3409 ( 4236 PWs) bands (ev): -19.9986 -19.9986 -15.3856 -15.3826 -12.9486 -12.9383 -12.8549 -12.8533 -6.8560 -6.8439 -4.8006 -4.7930 -3.9731 -3.9703 -3.9464 -3.9385 -0.2111 -0.0750 0.2130 0.2554 0.6909 0.8810 2.2287 2.2359 2.2512 2.2549 3.3294 3.3689 3.5255 3.5287 3.9030 3.9079 4.1684 4.2301 7.5718 7.7902 8.2224 8.2659 9.3698 9.4376 13.3422 13.3540 k = 0.5036 0.3528 0.3510 ( 4236 PWs) bands (ev): -19.9982 -19.9982 -15.3773 -15.3744 -12.9512 -12.9414 -12.8607 -12.8592 -6.8862 -6.8746 -4.8059 -4.7977 -3.9781 -3.9750 -3.9539 -3.9459 -0.1604 -0.0188 0.2646 0.3011 0.6971 0.8859 2.2201 2.2272 2.2429 2.2466 3.3529 3.3914 3.5334 3.5361 3.9129 3.9177 4.1937 4.2560 7.5259 7.7417 8.1411 8.1835 9.3071 9.3751 13.3802 13.3920 k = 0.5037 0.3630 0.3611 ( 4229 PWs) bands (ev): -19.9979 -19.9979 -15.3694 -15.3666 -12.9538 -12.9445 -12.8660 -12.8647 -6.9147 -6.9036 -4.8109 -4.8024 -3.9830 -3.9796 -3.9611 -3.9531 -0.1116 0.0348 0.3149 0.3448 0.7033 0.8895 2.2124 2.2192 2.2351 2.2388 3.3761 3.4136 3.5406 3.5430 3.9224 3.9270 4.2189 4.2814 7.4816 7.6925 8.0650 8.1053 9.2477 9.3153 13.4151 13.4267 k = 0.5038 0.3731 0.3712 ( 4222 PWs) bands (ev): -19.9976 -19.9976 -15.3619 -15.3592 -12.9564 -12.9476 -12.8708 -12.8697 -6.9412 -6.9307 -4.8157 -4.8070 -3.9877 -3.9839 -3.9679 -3.9602 -0.0649 0.0853 0.3635 0.3865 0.7095 0.8918 2.2054 2.2120 2.2279 2.2315 3.3989 3.4350 3.5472 3.5492 3.9313 3.9357 4.2439 4.3060 7.4391 7.6429 7.9946 8.0318 9.1920 9.2585 13.4466 13.4579 k = 0.5039 0.3833 0.3813 ( 4225 PWs) bands (ev): -19.9973 -19.9973 -15.3548 -15.3523 -12.9589 -12.9507 -12.8752 -12.8743 -6.9659 -6.9559 -4.8201 -4.8114 -3.9924 -3.9881 -3.9742 -3.9670 -0.0203 0.1323 0.4103 0.4262 0.7158 0.8926 2.1991 2.2054 2.2212 2.2247 3.4209 3.4555 3.5533 3.5547 3.9396 3.9439 4.2685 4.3297 7.3987 7.5932 7.9300 7.9633 9.1400 9.2048 13.4746 13.4852 k = 0.5040 0.3934 0.3914 ( 4227 PWs) bands (ev): -19.9970 -19.9970 -15.3482 -15.3459 -12.9612 -12.9538 -12.8792 -12.8784 -6.9885 -6.9792 -4.8243 -4.8157 -3.9968 -3.9920 -3.9799 -3.9736 0.0219 0.1752 0.4550 0.4639 0.7223 0.8918 2.1935 2.1995 2.2151 2.2184 3.4420 3.4747 3.5588 3.5597 3.9474 3.9514 4.2925 4.3522 7.3609 7.5438 7.8714 7.9000 9.0921 9.1545 13.4991 13.5087 k = 0.5041 0.4036 0.4015 ( 4231 PWs) bands (ev): -19.9968 -19.9968 -15.3421 -15.3399 -12.9635 -12.9567 -12.8827 -12.8821 -7.0091 -7.0006 -4.8281 -4.8197 -4.0010 -3.9957 -3.9851 -3.9797 0.0619 0.2136 0.4972 0.4996 0.7288 0.8895 2.1885 2.1941 2.2095 2.2127 3.4618 3.4926 3.5639 3.5641 3.9545 3.9583 4.3158 4.3732 7.3258 7.4953 7.8187 7.8422 9.0483 9.1076 13.5202 13.5286 k = 0.5042 0.4137 0.4116 ( 4239 PWs) bands (ev): -19.9966 -19.9966 -15.3365 -15.3345 -12.9656 -12.9595 -12.8858 -12.8854 -7.0277 -7.0199 -4.8315 -4.8236 -4.0050 -3.9992 -3.9897 -3.9854 0.0994 0.2469 0.5333 0.5366 0.7355 0.8856 2.1842 2.1893 2.2046 2.2075 3.4801 3.5087 3.5680 3.5685 3.9611 3.9646 4.3380 4.3925 7.2939 7.4485 7.7717 7.7901 9.0090 9.0644 13.5380 13.5451 k = 0.5043 0.4239 0.4217 ( 4245 PWs) bands (ev): -19.9964 -19.9964 -15.3315 -15.3297 -12.9675 -12.9621 -12.8885 -12.8882 -7.0442 -7.0372 -4.8345 -4.8271 -4.0086 -4.0025 -3.9937 -3.9905 0.1344 0.2748 0.5652 0.5730 0.7423 0.8800 2.1805 2.1851 2.2003 2.2028 3.4967 3.5230 3.5717 3.5727 3.9670 3.9702 4.3591 4.4098 7.2656 7.4040 7.7303 7.7438 8.9741 9.0251 13.5528 13.5584 k = 0.5044 0.4340 0.4318 ( 4249 PWs) bands (ev): -19.9962 -19.9962 -15.3270 -15.3254 -12.9692 -12.9645 -12.8908 -12.8906 -7.0585 -7.0524 -4.8371 -4.8304 -4.0118 -4.0056 -3.9971 -3.9949 0.1668 0.2972 0.5951 0.6060 0.7489 0.8727 2.1773 2.1813 2.1967 2.1988 3.5114 3.5350 3.5752 3.5767 3.9723 3.9751 4.3787 4.4249 7.2413 7.3626 7.6943 7.7035 8.9440 8.9898 13.5649 13.5691 k = 0.5045 0.4442 0.4420 ( 4244 PWs) bands (ev): -19.9960 -19.9960 -15.3232 -15.3218 -12.9706 -12.9667 -12.8927 -12.8926 -7.0707 -7.0654 -4.8392 -4.8333 -4.0146 -4.0085 -4.0000 -3.9987 0.1966 0.3138 0.6231 0.6353 0.7552 0.8638 2.1747 2.1780 2.1937 2.1954 3.5240 3.5446 3.5789 3.5804 3.9769 3.9793 4.3965 4.4374 7.2211 7.3249 7.6636 7.6693 8.9186 8.9588 13.5745 13.5776 k = 0.5046 0.4543 0.4521 ( 4240 PWs) bands (ev): -19.9959 -19.9959 -15.3199 -15.3188 -12.9718 -12.9685 -12.8943 -12.8943 -7.0808 -7.0763 -4.8409 -4.8359 -4.0168 -4.0112 -4.0024 -4.0017 0.2236 0.3248 0.6490 0.6607 0.7609 0.8533 2.1726 2.1753 2.1912 2.1926 3.5345 3.5516 3.5827 3.5840 3.9808 3.9828 4.4124 4.4473 7.2056 7.2915 7.6380 7.6411 8.8982 8.9321 13.5819 13.5840 k = 0.5047 0.4645 0.4622 ( 4240 PWs) bands (ev): -19.9958 -19.9958 -15.3173 -15.3164 -12.9727 -12.9701 -12.8955 -12.8955 -7.0886 -7.0851 -4.8421 -4.8381 -4.0184 -4.0136 -4.0043 -4.0039 0.2477 0.3304 0.6723 0.6818 0.7659 0.8414 2.1710 2.1731 2.1894 2.1904 3.5428 3.5561 3.5865 3.5873 3.9839 3.9855 4.4259 4.4542 7.1949 7.2628 7.6177 7.6190 8.8827 8.9100 13.5875 13.5888 k = 0.5048 0.4746 0.4723 ( 4240 PWs) bands (ev): -19.9957 -19.9957 -15.3154 -15.3147 -12.9732 -12.9714 -12.8964 -12.8964 -7.0942 -7.0917 -4.8428 -4.8398 -4.0194 -4.0157 -4.0057 -4.0056 0.2688 0.3309 0.6923 0.6983 0.7704 0.8282 2.1699 2.1714 2.1882 2.1888 3.5491 3.5586 3.5898 3.5901 3.9863 3.9875 4.4370 4.4581 7.1893 7.2390 7.6026 7.6030 8.8723 8.8926 13.5913 13.5921 k = 0.5049 0.4848 0.4824 ( 4246 PWs) bands (ev): -19.9957 -19.9957 -15.3141 -15.3137 -12.9735 -12.9723 -12.8970 -12.8970 -7.0977 -7.0960 -4.8431 -4.8412 -4.0197 -4.0173 -4.0066 -4.0066 0.2867 0.3268 0.7075 0.7099 0.7754 0.8141 2.1693 2.1703 2.1875 2.1878 3.5536 3.5595 3.5922 3.5923 3.9879 3.9887 4.4454 4.4590 7.1889 7.2206 7.5929 7.5929 8.8669 8.8800 13.5936 13.5940 k = 0.5050 0.4949 0.4925 ( 4248 PWs) bands (ev): -19.9957 -19.9957 -15.3135 -15.3133 -12.9734 -12.9729 -12.8972 -12.8972 -7.0989 -7.0982 -4.8429 -4.8421 -4.0194 -4.0184 -4.0070 -4.0070 0.3011 0.3184 0.7157 0.7160 0.7825 0.7999 2.1693 2.1697 2.1874 2.1874 3.5566 3.5590 3.5934 3.5934 3.9887 3.9891 4.4509 4.4568 7.1940 7.2075 7.5887 7.5887 8.8666 8.8722 13.5946 13.5947 Writing output data file RbIO3.save init_run : 4.68s CPU 12.32s WALL ( 1 calls) electrons : 437.63s CPU 443.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.91s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 437.62s CPU 443.11s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.94s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.09s CPU 0.61s WALL ( 1 calls) newd : 0.34s CPU 0.52s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.19s WALL ( 289 calls) cegterg : 415.43s CPU 418.14s WALL ( 841 calls) Called by sum_band: Called by *egterg: h_psi : 172.07s CPU 179.20s WALL ( 14721 calls) s_psi : 11.40s CPU 11.88s WALL ( 14721 calls) g_psi : 0.53s CPU 0.59s WALL ( 13591 calls) cdiaghg : 169.13s CPU 165.83s WALL ( 13880 calls) cegterg:over : 34.04s CPU 31.58s WALL ( 13591 calls) cegterg:upda : 6.34s CPU 9.84s WALL ( 13591 calls) cegterg:last : 5.59s CPU 6.34s WALL ( 1899 calls) Called by h_psi: h_psi:vloc : 142.91s CPU 149.10s WALL ( 14721 calls) h_psi:vnl : 28.90s CPU 29.46s WALL ( 14721 calls) add_vuspsi : 7.62s CPU 10.46s WALL ( 14721 calls) General routines calbec : 21.23s CPU 18.90s WALL ( 14721 calls) fft : 0.56s CPU 1.41s WALL ( 19 calls) ffts : 0.52s CPU 0.55s WALL ( 4 calls) fftw : 135.43s CPU 139.84s WALL ( 933272 calls) interpolate : 0.55s CPU 0.60s WALL ( 4 calls) davcio : 0.03s CPU 1.46s WALL ( 578 calls) Parallel routines fft_scatter : 86.53s CPU 89.97s WALL ( 933295 calls) PWSCF : 8m 1.13s CPU 9m 8.61s WALL This run was terminated on: 1: 7:34 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=