Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrxSiNix2.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 40 12 781 605 98 Max 48 41 13 783 619 100 Sum 1721 1463 435 28165 22001 3575 bravais-lattice index = 14 lattice parameter (alat) = 10.4290 a.u. unit-cell volume = 459.3084 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.428968 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.769141 celldm(5)= -0.769141 celldm(6)= 0.538281 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.538281 0.842765 0.000000 ) a(3) = ( -0.769141 -0.421383 0.480478 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.638708 1.040630 ) b(2) = ( 0.000000 1.186570 1.040630 ) b(3) = ( 0.000000 0.000000 2.081259 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 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 Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 381 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 2) = ( 0.0000000 0.0000000 0.0173438), wk = 0.0026247 k( 3) = ( 0.0000000 0.0000000 0.0346877), wk = 0.0026247 k( 4) = ( 0.0000000 0.0000000 0.0520315), wk = 0.0026247 k( 5) = ( 0.0000000 0.0000000 0.0693753), wk = 0.0026247 k( 6) = ( 0.0000000 0.0000000 0.0867192), wk = 0.0026247 k( 7) = ( 0.0000000 0.0000000 0.1040630), wk = 0.0026247 k( 8) = ( 0.0000000 0.0000000 0.1214068), wk = 0.0026247 k( 9) = ( 0.0000000 0.0000000 0.1387506), wk = 0.0026247 k( 10) = ( 0.0000000 0.0000000 0.1560945), wk = 0.0026247 k( 11) = ( 0.0000000 0.0000000 0.1734383), wk = 0.0026247 k( 12) = ( 0.0000000 0.0000000 0.1907821), wk = 0.0026247 k( 13) = ( 0.0000000 0.0000000 0.2081259), wk = 0.0026247 k( 14) = ( 0.0000000 0.0000000 0.2254698), wk = 0.0026247 k( 15) = ( 0.0000000 0.0000000 0.2428136), wk = 0.0026247 k( 16) = ( 0.0000000 0.0000000 0.2601574), wk = 0.0026247 k( 17) = ( 0.0000000 0.0000000 0.2775013), wk = 0.0026247 k( 18) = ( 0.0000000 0.0000000 0.2948451), wk = 0.0026247 k( 19) = ( 0.0000000 0.0000000 0.3121889), wk = 0.0026247 k( 20) = ( 0.0000000 0.0000000 0.3295327), wk = 0.0026247 k( 21) = ( 0.0000000 0.0000000 0.3468766), wk = 0.0026247 k( 22) = ( 0.0000000 0.0000000 0.3642204), wk = 0.0026247 k( 23) = ( 0.0000000 0.0000000 0.3815642), wk = 0.0026247 k( 24) = ( 0.0000000 0.0000000 0.3989081), wk = 0.0026247 k( 25) = ( 0.0000000 0.0000000 0.4162519), wk = 0.0026247 k( 26) = ( 0.0000000 0.0000000 0.4335957), wk = 0.0026247 k( 27) = ( 0.0000000 0.0000000 0.4509396), wk = 0.0026247 k( 28) = ( 0.0000000 0.0000000 0.4682834), wk = 0.0026247 k( 29) = ( 0.0000000 0.0000000 0.4856272), wk = 0.0026247 k( 30) = ( 0.0000000 0.0000000 0.5029710), wk = 0.0026247 k( 31) = ( 0.0000000 0.0000000 0.5203149), wk = 0.0026247 k( 32) = ( 0.0000000 0.0000000 0.5376587), wk = 0.0026247 k( 33) = ( 0.0000000 0.0000000 0.5550025), wk = 0.0026247 k( 34) = ( 0.0000000 0.0000000 0.5723463), wk = 0.0026247 k( 35) = ( 0.0000000 0.0000000 0.5896902), wk = 0.0026247 k( 36) = ( 0.0000000 0.0000000 0.6070340), wk = 0.0026247 k( 37) = ( 0.0000000 0.0000000 0.6243778), wk = 0.0026247 k( 38) = ( 0.0000000 0.0000000 0.6417217), wk = 0.0026247 k( 39) = ( 0.0000000 0.0000000 0.6590655), wk = 0.0026247 k( 40) = ( 0.0000000 0.0000000 0.6764093), wk = 0.0026247 k( 41) = ( 0.0000000 0.0000000 0.6937531), wk = 0.0026247 k( 42) = ( 0.0000000 0.0000000 0.7110970), wk = 0.0026247 k( 43) = ( 0.0000000 0.0000000 0.7284408), wk = 0.0026247 k( 44) = ( 0.0000000 0.0000000 0.7457846), wk = 0.0026247 k( 45) = ( 0.0000000 0.0000000 0.7631285), wk = 0.0026247 k( 46) = ( 0.0000000 0.0000000 0.7804723), wk = 0.0026247 k( 47) = ( 0.0000000 0.0000000 0.7978161), wk = 0.0026247 k( 48) = ( 0.0000000 0.0000000 0.8151600), wk = 0.0026247 k( 49) = ( 0.0000000 0.0000000 0.8325038), wk = 0.0026247 k( 50) = ( 0.0000000 0.0000000 0.8498476), wk = 0.0026247 k( 51) = ( 0.0000000 0.0000000 0.8671914), wk = 0.0026247 k( 52) = ( 0.0000000 0.0000000 0.8845353), wk = 0.0026247 k( 53) = ( 0.0000000 0.0000000 0.9018791), wk = 0.0026247 k( 54) = ( 0.0000000 0.0000000 0.9192229), wk = 0.0026247 k( 55) = ( 0.0000000 0.0000000 0.9365668), wk = 0.0026247 k( 56) = ( 0.0000000 0.0000000 0.9539106), wk = 0.0026247 k( 57) = ( 0.0000000 0.0000000 0.9712544), wk = 0.0026247 k( 58) = ( 0.0000000 0.0000000 0.9885982), wk = 0.0026247 k( 59) = ( 0.0000000 0.0000000 1.0059421), wk = 0.0026247 k( 60) = ( 0.0000000 0.0000000 1.0232859), wk = 0.0026247 k( 61) = ( 0.0000000 0.0000000 1.0406297), wk = 0.0026247 k( 62) = ( 0.0000000 0.0000000 1.0406297), wk = 0.0026247 k( 63) = ( -0.0083376 0.0152184 1.0406297), wk = 0.0026247 k( 64) = ( -0.0166751 0.0304368 1.0406297), wk = 0.0026247 k( 65) = ( -0.0250127 0.0456551 1.0406297), wk = 0.0026247 k( 66) = ( -0.0333503 0.0608735 1.0406297), wk = 0.0026247 k( 67) = ( -0.0416878 0.0760919 1.0406297), wk = 0.0026247 k( 68) = ( -0.0500254 0.0913103 1.0406297), wk = 0.0026247 k( 69) = ( -0.0583630 0.1065287 1.0406297), wk = 0.0026247 k( 70) = ( -0.0667005 0.1217470 1.0406297), wk = 0.0026247 k( 71) = ( -0.0750381 0.1369654 1.0406297), wk = 0.0026247 k( 72) = ( -0.0750381 0.1369654 1.0406297), wk = 0.0026247 k( 73) = ( -0.0809403 0.1477387 1.0283456), wk = 0.0026247 k( 74) = ( -0.0868426 0.1585119 1.0160615), wk = 0.0026247 k( 75) = ( -0.0927449 0.1692852 1.0037774), wk = 0.0026247 k( 76) = ( -0.0986471 0.1800584 0.9914933), wk = 0.0026247 k( 77) = ( -0.1045493 0.1908316 0.9792092), wk = 0.0026247 k( 78) = ( -0.1104516 0.2016049 0.9669251), wk = 0.0026247 k( 79) = ( -0.1163538 0.2123781 0.9546409), wk = 0.0026247 k( 80) = ( -0.1222561 0.2231514 0.9423568), wk = 0.0026247 k( 81) = ( -0.1281583 0.2339246 0.9300727), wk = 0.0026247 k( 82) = ( -0.1340606 0.2446979 0.9177886), wk = 0.0026247 k( 83) = ( -0.1399628 0.2554711 0.9055045), wk = 0.0026247 k( 84) = ( -0.1458651 0.2662444 0.8932204), wk = 0.0026247 k( 85) = ( -0.1517673 0.2770176 0.8809363), wk = 0.0026247 k( 86) = ( -0.1576696 0.2877909 0.8686522), wk = 0.0026247 k( 87) = ( -0.1635718 0.2985641 0.8563681), wk = 0.0026247 k( 88) = ( -0.1694741 0.3093374 0.8440839), wk = 0.0026247 k( 89) = ( -0.1753763 0.3201106 0.8317998), wk = 0.0026247 k( 90) = ( -0.1812786 0.3308838 0.8195157), wk = 0.0026247 k( 91) = ( -0.1871808 0.3416571 0.8072316), wk = 0.0026247 k( 92) = ( -0.1930831 0.3524303 0.7949475), wk = 0.0026247 k( 93) = ( -0.1989853 0.3632036 0.7826634), wk = 0.0026247 k( 94) = ( -0.2048876 0.3739768 0.7703793), wk = 0.0026247 k( 95) = ( -0.2107898 0.3847501 0.7580952), wk = 0.0026247 k( 96) = ( -0.2166921 0.3955233 0.7458111), wk = 0.0026247 k( 97) = ( -0.2225943 0.4062966 0.7335269), wk = 0.0026247 k( 98) = ( -0.2284966 0.4170698 0.7212429), wk = 0.0026247 k( 99) = ( -0.2343988 0.4278431 0.7089587), wk = 0.0026247 k( 100) = ( -0.2403011 0.4386163 0.6966746), wk = 0.0026247 k( 101) = ( -0.2462033 0.4493896 0.6843905), wk = 0.0026247 k( 102) = ( -0.2521056 0.4601628 0.6721064), wk = 0.0026247 k( 103) = ( -0.2580078 0.4709361 0.6598223), wk = 0.0026247 k( 104) = ( -0.2639101 0.4817093 0.6475382), wk = 0.0026247 k( 105) = ( -0.2698123 0.4924825 0.6352541), wk = 0.0026247 k( 106) = ( -0.2757146 0.5032558 0.6229700), wk = 0.0026247 k( 107) = ( -0.2816168 0.5140290 0.6106859), wk = 0.0026247 k( 108) = ( -0.2875190 0.5248023 0.5984017), wk = 0.0026247 k( 109) = ( -0.2875190 0.5248023 0.5984017), wk = 0.0026247 k( 110) = ( -0.2816513 0.5140920 0.5861894), wk = 0.0026247 k( 111) = ( -0.2757836 0.5033818 0.5739772), wk = 0.0026247 k( 112) = ( -0.2699158 0.4926715 0.5617649), wk = 0.0026247 k( 113) = ( -0.2640481 0.4819613 0.5495526), wk = 0.0026247 k( 114) = ( -0.2581804 0.4712510 0.5373403), wk = 0.0026247 k( 115) = ( -0.2523126 0.4605408 0.5251281), wk = 0.0026247 k( 116) = ( -0.2464449 0.4498305 0.5129158), wk = 0.0026247 k( 117) = ( -0.2405772 0.4391203 0.5007035), wk = 0.0026247 k( 118) = ( -0.2347094 0.4284100 0.4884912), wk = 0.0026247 k( 119) = ( -0.2288417 0.4176998 0.4762789), wk = 0.0026247 k( 120) = ( -0.2229740 0.4069895 0.4640667), wk = 0.0026247 k( 121) = ( -0.2171062 0.3962793 0.4518544), wk = 0.0026247 k( 122) = ( -0.2112385 0.3855690 0.4396421), wk = 0.0026247 k( 123) = ( -0.2053707 0.3748588 0.4274298), wk = 0.0026247 k( 124) = ( -0.1995030 0.3641485 0.4152175), wk = 0.0026247 k( 125) = ( -0.1936353 0.3534383 0.4030053), wk = 0.0026247 k( 126) = ( -0.1877675 0.3427280 0.3907930), wk = 0.0026247 k( 127) = ( -0.1818998 0.3320178 0.3785807), wk = 0.0026247 k( 128) = ( -0.1760321 0.3213075 0.3663684), wk = 0.0026247 k( 129) = ( -0.1701643 0.3105973 0.3541561), wk = 0.0026247 k( 130) = ( -0.1642966 0.2998870 0.3419439), wk = 0.0026247 k( 131) = ( -0.1584289 0.2891768 0.3297316), wk = 0.0026247 k( 132) = ( -0.1525611 0.2784665 0.3175193), wk = 0.0026247 k( 133) = ( -0.1466934 0.2677563 0.3053070), wk = 0.0026247 k( 134) = ( -0.1408257 0.2570460 0.2930947), wk = 0.0026247 k( 135) = ( -0.1349579 0.2463358 0.2808824), wk = 0.0026247 k( 136) = ( -0.1290902 0.2356255 0.2686702), wk = 0.0026247 k( 137) = ( -0.1232224 0.2249153 0.2564579), wk = 0.0026247 k( 138) = ( -0.1173547 0.2142050 0.2442456), wk = 0.0026247 k( 139) = ( -0.1114870 0.2034948 0.2320333), wk = 0.0026247 k( 140) = ( -0.1056192 0.1927845 0.2198210), wk = 0.0026247 k( 141) = ( -0.0997515 0.1820743 0.2076088), wk = 0.0026247 k( 142) = ( -0.0938838 0.1713640 0.1953965), wk = 0.0026247 k( 143) = ( -0.0880160 0.1606538 0.1831842), wk = 0.0026247 k( 144) = ( -0.0821483 0.1499435 0.1709719), wk = 0.0026247 k( 145) = ( -0.0762806 0.1392333 0.1587596), wk = 0.0026247 k( 146) = ( -0.0704128 0.1285230 0.1465474), wk = 0.0026247 k( 147) = ( -0.0645451 0.1178128 0.1343351), wk = 0.0026247 k( 148) = ( -0.0586774 0.1071025 0.1221228), wk = 0.0026247 k( 149) = ( -0.0528096 0.0963923 0.1099105), wk = 0.0026247 k( 150) = ( -0.0469419 0.0856820 0.0976983), wk = 0.0026247 k( 151) = ( -0.0410741 0.0749718 0.0854860), wk = 0.0026247 k( 152) = ( -0.0352064 0.0642615 0.0732737), wk = 0.0026247 k( 153) = ( -0.0293387 0.0535513 0.0610614), wk = 0.0026247 k( 154) = ( -0.0234709 0.0428410 0.0488491), wk = 0.0026247 k( 155) = ( -0.0176032 0.0321308 0.0366368), wk = 0.0026247 k( 156) = ( -0.0117355 0.0214205 0.0244246), wk = 0.0026247 k( 157) = ( -0.0058677 0.0107103 0.0122123), wk = 0.0026247 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 160) = ( 0.0151515 0.0083009 0.0000000), wk = 0.0026247 k( 161) = ( 0.0303030 0.0166019 0.0000000), wk = 0.0026247 k( 162) = ( 0.0454546 0.0249028 0.0000000), wk = 0.0026247 k( 163) = ( 0.0606061 0.0332037 0.0000000), wk = 0.0026247 k( 164) = ( 0.0757576 0.0415047 0.0000000), wk = 0.0026247 k( 165) = ( 0.0909091 0.0498056 0.0000000), wk = 0.0026247 k( 166) = ( 0.1060606 0.0581065 0.0000000), wk = 0.0026247 k( 167) = ( 0.1212121 0.0664075 0.0000000), wk = 0.0026247 k( 168) = ( 0.1363636 0.0747084 0.0000000), wk = 0.0026247 k( 169) = ( 0.1515151 0.0830093 0.0000000), wk = 0.0026247 k( 170) = ( 0.1666667 0.0913103 0.0000000), wk = 0.0026247 k( 171) = ( 0.1818182 0.0996112 0.0000000), wk = 0.0026247 k( 172) = ( 0.1969697 0.1079121 0.0000000), wk = 0.0026247 k( 173) = ( 0.2121212 0.1162131 0.0000000), wk = 0.0026247 k( 174) = ( 0.2272727 0.1245140 0.0000000), wk = 0.0026247 k( 175) = ( 0.2424242 0.1328149 0.0000000), wk = 0.0026247 k( 176) = ( 0.2575758 0.1411159 0.0000000), wk = 0.0026247 k( 177) = ( 0.2727273 0.1494168 0.0000000), wk = 0.0026247 k( 178) = ( 0.2878788 0.1577178 0.0000000), wk = 0.0026247 k( 179) = ( 0.3030303 0.1660187 0.0000000), wk = 0.0026247 k( 180) = ( 0.3181818 0.1743196 0.0000000), wk = 0.0026247 k( 181) = ( 0.3333333 0.1826206 0.0000000), wk = 0.0026247 k( 182) = ( 0.3484849 0.1909215 0.0000000), wk = 0.0026247 k( 183) = ( 0.3636364 0.1992224 0.0000000), wk = 0.0026247 k( 184) = ( 0.3787879 0.2075234 0.0000000), wk = 0.0026247 k( 185) = ( 0.3939394 0.2158243 0.0000000), wk = 0.0026247 k( 186) = ( 0.4090909 0.2241252 0.0000000), wk = 0.0026247 k( 187) = ( 0.4242424 0.2324262 0.0000000), wk = 0.0026247 k( 188) = ( 0.4393939 0.2407271 0.0000000), wk = 0.0026247 k( 189) = ( 0.4545455 0.2490280 0.0000000), wk = 0.0026247 k( 190) = ( 0.4696970 0.2573290 0.0000000), wk = 0.0026247 k( 191) = ( 0.4848485 0.2656299 0.0000000), wk = 0.0026247 k( 192) = ( 0.5000000 0.2739308 0.0000000), wk = 0.0026247 k( 193) = ( 0.5000000 0.2739308 0.0000000), wk = 0.0026247 k( 194) = ( 0.4940978 0.2847041 0.0122841), wk = 0.0026247 k( 195) = ( 0.4881955 0.2954773 0.0245682), wk = 0.0026247 k( 196) = ( 0.4822933 0.3062506 0.0368523), wk = 0.0026247 k( 197) = ( 0.4763910 0.3170238 0.0491364), wk = 0.0026247 k( 198) = ( 0.4704888 0.3277971 0.0614205), wk = 0.0026247 k( 199) = ( 0.4645865 0.3385703 0.0737047), wk = 0.0026247 k( 200) = ( 0.4586843 0.3493436 0.0859888), wk = 0.0026247 k( 201) = ( 0.4527820 0.3601168 0.0982729), wk = 0.0026247 k( 202) = ( 0.4468798 0.3708901 0.1105570), wk = 0.0026247 k( 203) = ( 0.4409775 0.3816633 0.1228411), wk = 0.0026247 k( 204) = ( 0.4350753 0.3924365 0.1351252), wk = 0.0026247 k( 205) = ( 0.4291730 0.4032098 0.1474093), wk = 0.0026247 k( 206) = ( 0.4232708 0.4139830 0.1596934), wk = 0.0026247 k( 207) = ( 0.4173685 0.4247563 0.1719775), wk = 0.0026247 k( 208) = ( 0.4114663 0.4355295 0.1842617), wk = 0.0026247 k( 209) = ( 0.4055640 0.4463028 0.1965458), wk = 0.0026247 k( 210) = ( 0.3996618 0.4570760 0.2088299), wk = 0.0026247 k( 211) = ( 0.3937595 0.4678493 0.2211140), wk = 0.0026247 k( 212) = ( 0.3878573 0.4786225 0.2333981), wk = 0.0026247 k( 213) = ( 0.3819550 0.4893958 0.2456822), wk = 0.0026247 k( 214) = ( 0.3760528 0.5001690 0.2579663), wk = 0.0026247 k( 215) = ( 0.3701505 0.5109422 0.2702504), wk = 0.0026247 k( 216) = ( 0.3642483 0.5217155 0.2825345), wk = 0.0026247 k( 217) = ( 0.3583460 0.5324887 0.2948187), wk = 0.0026247 k( 218) = ( 0.3524438 0.5432620 0.3071028), wk = 0.0026247 k( 219) = ( 0.3465415 0.5540352 0.3193869), wk = 0.0026247 k( 220) = ( 0.3406393 0.5648085 0.3316710), wk = 0.0026247 k( 221) = ( 0.3347370 0.5755817 0.3439551), wk = 0.0026247 k( 222) = ( 0.3288348 0.5863550 0.3562392), wk = 0.0026247 k( 223) = ( 0.3229325 0.5971282 0.3685233), wk = 0.0026247 k( 224) = ( 0.3170303 0.6079015 0.3808074), wk = 0.0026247 k( 225) = ( 0.3111280 0.6186747 0.3930916), wk = 0.0026247 k( 226) = ( 0.3052258 0.6294480 0.4053756), wk = 0.0026247 k( 227) = ( 0.2993235 0.6402212 0.4176598), wk = 0.0026247 k( 228) = ( 0.2934213 0.6509944 0.4299439), wk = 0.0026247 k( 229) = ( 0.2875190 0.6617677 0.4422280), wk = 0.0026247 k( 230) = ( 0.2875190 0.6617677 0.4422280), wk = 0.0026247 k( 231) = ( 0.2715458 0.6579631 0.4465661), wk = 0.0026247 k( 232) = ( 0.2555725 0.6541585 0.4509043), wk = 0.0026247 k( 233) = ( 0.2395992 0.6503539 0.4552425), wk = 0.0026247 k( 234) = ( 0.2236259 0.6465493 0.4595806), wk = 0.0026247 k( 235) = ( 0.2076526 0.6427447 0.4639188), wk = 0.0026247 k( 236) = ( 0.1916794 0.6389401 0.4682569), wk = 0.0026247 k( 237) = ( 0.1757061 0.6351355 0.4725951), wk = 0.0026247 k( 238) = ( 0.1597328 0.6313309 0.4769333), wk = 0.0026247 k( 239) = ( 0.1437595 0.6275264 0.4812714), wk = 0.0026247 k( 240) = ( 0.1277862 0.6237218 0.4856096), wk = 0.0026247 k( 241) = ( 0.1118130 0.6199172 0.4899477), wk = 0.0026247 k( 242) = ( 0.0958397 0.6161126 0.4942859), wk = 0.0026247 k( 243) = ( 0.0798664 0.6123080 0.4986241), wk = 0.0026247 k( 244) = ( 0.0638931 0.6085034 0.5029622), wk = 0.0026247 k( 245) = ( 0.0479198 0.6046988 0.5073004), wk = 0.0026247 k( 246) = ( 0.0319466 0.6008942 0.5116385), wk = 0.0026247 k( 247) = ( 0.0159733 0.5970896 0.5159767), wk = 0.0026247 k( 248) = ( 0.0000000 0.5932850 0.5203149), wk = 0.0026247 k( 249) = ( 0.0000000 0.5932850 0.5203149), wk = 0.0026247 k( 250) = ( 0.0059524 0.5824202 0.5327033), wk = 0.0026247 k( 251) = ( 0.0119048 0.5715555 0.5450918), wk = 0.0026247 k( 252) = ( 0.0178571 0.5606907 0.5574802), wk = 0.0026247 k( 253) = ( 0.0238095 0.5498260 0.5698687), wk = 0.0026247 k( 254) = ( 0.0297619 0.5389612 0.5822571), wk = 0.0026247 k( 255) = ( 0.0357143 0.5280965 0.5946456), wk = 0.0026247 k( 256) = ( 0.0416667 0.5172317 0.6070340), wk = 0.0026247 k( 257) = ( 0.0476191 0.5063670 0.6194225), wk = 0.0026247 k( 258) = ( 0.0535714 0.4955022 0.6318109), wk = 0.0026247 k( 259) = ( 0.0595238 0.4846375 0.6441994), wk = 0.0026247 k( 260) = ( 0.0654762 0.4737727 0.6565878), wk = 0.0026247 k( 261) = ( 0.0714286 0.4629080 0.6689762), wk = 0.0026247 k( 262) = ( 0.0773810 0.4520432 0.6813647), wk = 0.0026247 k( 263) = ( 0.0833333 0.4411785 0.6937531), wk = 0.0026247 k( 264) = ( 0.0892857 0.4303137 0.7061416), wk = 0.0026247 k( 265) = ( 0.0952381 0.4194490 0.7185301), wk = 0.0026247 k( 266) = ( 0.1011905 0.4085842 0.7309185), wk = 0.0026247 k( 267) = ( 0.1071429 0.3977195 0.7433070), wk = 0.0026247 k( 268) = ( 0.1130952 0.3868547 0.7556954), wk = 0.0026247 k( 269) = ( 0.1190476 0.3759900 0.7680838), wk = 0.0026247 k( 270) = ( 0.1250000 0.3651252 0.7804723), wk = 0.0026247 k( 271) = ( 0.1309524 0.3542605 0.7928607), wk = 0.0026247 k( 272) = ( 0.1369048 0.3433957 0.8052492), wk = 0.0026247 k( 273) = ( 0.1428571 0.3325310 0.8176376), wk = 0.0026247 k( 274) = ( 0.1488095 0.3216662 0.8300261), wk = 0.0026247 k( 275) = ( 0.1547619 0.3108015 0.8424145), wk = 0.0026247 k( 276) = ( 0.1607143 0.2999367 0.8548030), wk = 0.0026247 k( 277) = ( 0.1666667 0.2890719 0.8671914), wk = 0.0026247 k( 278) = ( 0.1726190 0.2782072 0.8795799), wk = 0.0026247 k( 279) = ( 0.1785714 0.2673424 0.8919683), wk = 0.0026247 k( 280) = ( 0.1845238 0.2564777 0.9043568), wk = 0.0026247 k( 281) = ( 0.1904762 0.2456129 0.9167452), wk = 0.0026247 k( 282) = ( 0.1964286 0.2347482 0.9291337), wk = 0.0026247 k( 283) = ( 0.2023810 0.2238834 0.9415221), wk = 0.0026247 k( 284) = ( 0.2083333 0.2130187 0.9539106), wk = 0.0026247 k( 285) = ( 0.2142857 0.2021539 0.9662990), wk = 0.0026247 k( 286) = ( 0.2202381 0.1912892 0.9786875), wk = 0.0026247 k( 287) = ( 0.2261905 0.1804244 0.9910759), wk = 0.0026247 k( 288) = ( 0.2321429 0.1695597 1.0034644), wk = 0.0026247 k( 289) = ( 0.2380952 0.1586949 1.0158528), wk = 0.0026247 k( 290) = ( 0.2440476 0.1478302 1.0282413), wk = 0.0026247 k( 291) = ( 0.2500000 0.1369654 1.0406297), wk = 0.0026247 k( 292) = ( 0.2500000 0.1369654 1.0406297), wk = 0.0026247 k( 293) = ( 0.2631579 0.1441741 1.0324100), wk = 0.0026247 k( 294) = ( 0.2763158 0.1513828 1.0241904), wk = 0.0026247 k( 295) = ( 0.2894737 0.1585915 1.0159707), wk = 0.0026247 k( 296) = ( 0.3026316 0.1658002 1.0077510), wk = 0.0026247 k( 297) = ( 0.3157895 0.1730089 0.9995314), wk = 0.0026247 k( 298) = ( 0.3289474 0.1802177 0.9913117), wk = 0.0026247 k( 299) = ( 0.3421053 0.1874264 0.9830920), wk = 0.0026247 k( 300) = ( 0.3552632 0.1946351 0.9748724), wk = 0.0026247 k( 301) = ( 0.3684211 0.2018438 0.9666527), wk = 0.0026247 k( 302) = ( 0.3815789 0.2090525 0.9584330), wk = 0.0026247 k( 303) = ( 0.3947368 0.2162612 0.9502133), wk = 0.0026247 k( 304) = ( 0.4078947 0.2234699 0.9419937), wk = 0.0026247 k( 305) = ( 0.4210526 0.2306786 0.9337740), wk = 0.0026247 k( 306) = ( 0.4342105 0.2378873 0.9255543), wk = 0.0026247 k( 307) = ( 0.4473684 0.2450960 0.9173346), wk = 0.0026247 k( 308) = ( 0.4605263 0.2523047 0.9091150), wk = 0.0026247 k( 309) = ( 0.4736842 0.2595134 0.9008953), wk = 0.0026247 k( 310) = ( 0.4868421 0.2667221 0.8926757), wk = 0.0026247 k( 311) = ( 0.5000000 0.2739308 0.8844560), wk = 0.0026247 k( 312) = ( 0.5000000 0.2739308 0.8844560), wk = 0.0026247 k( 313) = ( 0.5000000 0.2739308 0.8671137), wk = 0.0026247 k( 314) = ( 0.5000000 0.2739308 0.8497714), wk = 0.0026247 k( 315) = ( 0.5000000 0.2739308 0.8324291), wk = 0.0026247 k( 316) = ( 0.5000000 0.2739308 0.8150869), wk = 0.0026247 k( 317) = ( 0.5000000 0.2739308 0.7977446), wk = 0.0026247 k( 318) = ( 0.5000000 0.2739308 0.7804023), wk = 0.0026247 k( 319) = ( 0.5000000 0.2739308 0.7630601), wk = 0.0026247 k( 320) = ( 0.5000000 0.2739308 0.7457178), wk = 0.0026247 k( 321) = ( 0.5000000 0.2739308 0.7283755), wk = 0.0026247 k( 322) = ( 0.5000000 0.2739308 0.7110332), wk = 0.0026247 k( 323) = ( 0.5000000 0.2739308 0.6936910), wk = 0.0026247 k( 324) = ( 0.5000000 0.2739308 0.6763487), wk = 0.0026247 k( 325) = ( 0.5000000 0.2739308 0.6590064), wk = 0.0026247 k( 326) = ( 0.5000000 0.2739308 0.6416641), wk = 0.0026247 k( 327) = ( 0.5000000 0.2739308 0.6243219), wk = 0.0026247 k( 328) = ( 0.5000000 0.2739308 0.6069796), wk = 0.0026247 k( 329) = ( 0.5000000 0.2739308 0.5896373), wk = 0.0026247 k( 330) = ( 0.5000000 0.2739308 0.5722950), wk = 0.0026247 k( 331) = ( 0.5000000 0.2739308 0.5549528), wk = 0.0026247 k( 332) = ( 0.5000000 0.2739308 0.5376105), wk = 0.0026247 k( 333) = ( 0.5000000 0.2739308 0.5202682), wk = 0.0026247 k( 334) = ( 0.5000000 0.2739308 0.5029259), wk = 0.0026247 k( 335) = ( 0.5000000 0.2739308 0.4855837), wk = 0.0026247 k( 336) = ( 0.5000000 0.2739308 0.4682414), wk = 0.0026247 k( 337) = ( 0.5000000 0.2739308 0.4508991), wk = 0.0026247 k( 338) = ( 0.5000000 0.2739308 0.4335569), wk = 0.0026247 k( 339) = ( 0.5000000 0.2739308 0.4162146), wk = 0.0026247 k( 340) = ( 0.5000000 0.2739308 0.3988723), wk = 0.0026247 k( 341) = ( 0.5000000 0.2739308 0.3815300), wk = 0.0026247 k( 342) = ( 0.5000000 0.2739308 0.3641877), wk = 0.0026247 k( 343) = ( 0.5000000 0.2739308 0.3468455), wk = 0.0026247 k( 344) = ( 0.5000000 0.2739308 0.3295032), wk = 0.0026247 k( 345) = ( 0.5000000 0.2739308 0.3121609), wk = 0.0026247 k( 346) = ( 0.5000000 0.2739308 0.2948187), wk = 0.0026247 k( 347) = ( 0.5000000 0.2739308 0.2774764), wk = 0.0026247 k( 348) = ( 0.5000000 0.2739308 0.2601341), wk = 0.0026247 k( 349) = ( 0.5000000 0.2739308 0.2427918), wk = 0.0026247 k( 350) = ( 0.5000000 0.2739308 0.2254496), wk = 0.0026247 k( 351) = ( 0.5000000 0.2739308 0.2081073), wk = 0.0026247 k( 352) = ( 0.5000000 0.2739308 0.1907650), wk = 0.0026247 k( 353) = ( 0.5000000 0.2739308 0.1734227), wk = 0.0026247 k( 354) = ( 0.5000000 0.2739308 0.1560805), wk = 0.0026247 k( 355) = ( 0.5000000 0.2739308 0.1387382), wk = 0.0026247 k( 356) = ( 0.5000000 0.2739308 0.1213959), wk = 0.0026247 k( 357) = ( 0.5000000 0.2739308 0.1040536), wk = 0.0026247 k( 358) = ( 0.5000000 0.2739308 0.0867114), wk = 0.0026247 k( 359) = ( 0.5000000 0.2739308 0.0693691), wk = 0.0026247 k( 360) = ( 0.5000000 0.2739308 0.0520268), wk = 0.0026247 k( 361) = ( 0.5000000 0.2739308 0.0346845), wk = 0.0026247 k( 362) = ( 0.5000000 0.2739308 0.0173423), wk = 0.0026247 k( 363) = ( 0.5000000 0.2739308 0.0000000), wk = 0.0026247 k( 364) = ( 0.0000000 0.0000000 1.0406297), wk = 0.0026247 k( 365) = ( 0.0147059 0.0080568 1.0406297), wk = 0.0026247 k( 366) = ( 0.0294118 0.0161136 1.0406297), wk = 0.0026247 k( 367) = ( 0.0441177 0.0241704 1.0406297), wk = 0.0026247 k( 368) = ( 0.0588235 0.0322272 1.0406297), wk = 0.0026247 k( 369) = ( 0.0735294 0.0402839 1.0406297), wk = 0.0026247 k( 370) = ( 0.0882353 0.0483407 1.0406297), wk = 0.0026247 k( 371) = ( 0.1029412 0.0563975 1.0406297), wk = 0.0026247 k( 372) = ( 0.1176471 0.0644543 1.0406297), wk = 0.0026247 k( 373) = ( 0.1323529 0.0725111 1.0406297), wk = 0.0026247 k( 374) = ( 0.1470588 0.0805679 1.0406297), wk = 0.0026247 k( 375) = ( 0.1617647 0.0886247 1.0406297), wk = 0.0026247 k( 376) = ( 0.1764706 0.0966815 1.0406297), wk = 0.0026247 k( 377) = ( 0.1911765 0.1047383 1.0406297), wk = 0.0026247 k( 378) = ( 0.2058823 0.1127950 1.0406297), wk = 0.0026247 k( 379) = ( 0.2205882 0.1208518 1.0406297), wk = 0.0026247 k( 380) = ( 0.2352941 0.1289086 1.0406297), wk = 0.0026247 k( 381) = ( 0.2500000 0.1369654 1.0406297), wk = 0.0026247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 2) = ( 0.0000000 0.0000000 0.0083333), wk = 0.0026247 k( 3) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0026247 k( 4) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0026247 k( 5) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0026247 k( 6) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0026247 k( 7) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0026247 k( 8) = ( 0.0000000 0.0000000 0.0583333), wk = 0.0026247 k( 9) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0026247 k( 10) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0026247 k( 11) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0026247 k( 12) = ( 0.0000000 0.0000000 0.0916667), wk = 0.0026247 k( 13) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0026247 k( 14) = ( 0.0000000 0.0000000 0.1083333), wk = 0.0026247 k( 15) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0026247 k( 16) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0026247 k( 17) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0026247 k( 18) = ( 0.0000000 0.0000000 0.1416667), wk = 0.0026247 k( 19) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0026247 k( 20) = ( 0.0000000 0.0000000 0.1583333), wk = 0.0026247 k( 21) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0026247 k( 22) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0026247 k( 23) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0026247 k( 24) = ( 0.0000000 0.0000000 0.1916667), wk = 0.0026247 k( 25) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0026247 k( 26) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0026247 k( 27) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0026247 k( 28) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0026247 k( 29) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0026247 k( 30) = ( 0.0000000 0.0000000 0.2416667), wk = 0.0026247 k( 31) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026247 k( 32) = ( 0.0000000 0.0000000 0.2583333), wk = 0.0026247 k( 33) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0026247 k( 34) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0026247 k( 35) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0026247 k( 36) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0026247 k( 37) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0026247 k( 38) = ( 0.0000000 0.0000000 0.3083333), wk = 0.0026247 k( 39) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0026247 k( 40) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0026247 k( 41) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0026247 k( 42) = ( 0.0000000 0.0000000 0.3416667), wk = 0.0026247 k( 43) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0026247 k( 44) = ( 0.0000000 0.0000000 0.3583333), wk = 0.0026247 k( 45) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0026247 k( 46) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0026247 k( 47) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0026247 k( 48) = ( 0.0000000 0.0000000 0.3916667), wk = 0.0026247 k( 49) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0026247 k( 50) = ( 0.0000000 0.0000000 0.4083333), wk = 0.0026247 k( 51) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0026247 k( 52) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0026247 k( 53) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0026247 k( 54) = ( 0.0000000 0.0000000 0.4416667), wk = 0.0026247 k( 55) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0026247 k( 56) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0026247 k( 57) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0026247 k( 58) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0026247 k( 59) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0026247 k( 60) = ( 0.0000000 0.0000000 0.4916667), wk = 0.0026247 k( 61) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 62) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 63) = ( -0.0083376 0.0083376 0.5000000), wk = 0.0026247 k( 64) = ( -0.0166751 0.0166751 0.5000000), wk = 0.0026247 k( 65) = ( -0.0250127 0.0250127 0.5000000), wk = 0.0026247 k( 66) = ( -0.0333503 0.0333503 0.5000000), wk = 0.0026247 k( 67) = ( -0.0416878 0.0416878 0.5000000), wk = 0.0026247 k( 68) = ( -0.0500254 0.0500254 0.5000000), wk = 0.0026247 k( 69) = ( -0.0583630 0.0583630 0.5000000), wk = 0.0026247 k( 70) = ( -0.0667005 0.0667005 0.5000000), wk = 0.0026247 k( 71) = ( -0.0750381 0.0750381 0.5000000), wk = 0.0026247 k( 72) = ( -0.0750381 0.0750381 0.5000000), wk = 0.0026247 k( 73) = ( -0.0809403 0.0809403 0.4940977), wk = 0.0026247 k( 74) = ( -0.0868426 0.0868426 0.4881955), wk = 0.0026247 k( 75) = ( -0.0927449 0.0927448 0.4822932), wk = 0.0026247 k( 76) = ( -0.0986471 0.0986471 0.4763910), wk = 0.0026247 k( 77) = ( -0.1045493 0.1045493 0.4704888), wk = 0.0026247 k( 78) = ( -0.1104516 0.1104516 0.4645865), wk = 0.0026247 k( 79) = ( -0.1163538 0.1163538 0.4586843), wk = 0.0026247 k( 80) = ( -0.1222561 0.1222561 0.4527820), wk = 0.0026247 k( 81) = ( -0.1281583 0.1281583 0.4468798), wk = 0.0026247 k( 82) = ( -0.1340606 0.1340606 0.4409775), wk = 0.0026247 k( 83) = ( -0.1399628 0.1399628 0.4350753), wk = 0.0026247 k( 84) = ( -0.1458651 0.1458651 0.4291730), wk = 0.0026247 k( 85) = ( -0.1517673 0.1517673 0.4232708), wk = 0.0026247 k( 86) = ( -0.1576696 0.1576696 0.4173685), wk = 0.0026247 k( 87) = ( -0.1635718 0.1635718 0.4114663), wk = 0.0026247 k( 88) = ( -0.1694741 0.1694741 0.4055640), wk = 0.0026247 k( 89) = ( -0.1753763 0.1753763 0.3996618), wk = 0.0026247 k( 90) = ( -0.1812786 0.1812786 0.3937595), wk = 0.0026247 k( 91) = ( -0.1871808 0.1871808 0.3878573), wk = 0.0026247 k( 92) = ( -0.1930831 0.1930831 0.3819550), wk = 0.0026247 k( 93) = ( -0.1989853 0.1989853 0.3760528), wk = 0.0026247 k( 94) = ( -0.2048876 0.2048876 0.3701505), wk = 0.0026247 k( 95) = ( -0.2107898 0.2107898 0.3642483), wk = 0.0026247 k( 96) = ( -0.2166921 0.2166921 0.3583460), wk = 0.0026247 k( 97) = ( -0.2225943 0.2225943 0.3524438), wk = 0.0026247 k( 98) = ( -0.2284966 0.2284966 0.3465415), wk = 0.0026247 k( 99) = ( -0.2343988 0.2343988 0.3406393), wk = 0.0026247 k( 100) = ( -0.2403011 0.2403011 0.3347370), wk = 0.0026247 k( 101) = ( -0.2462033 0.2462033 0.3288348), wk = 0.0026247 k( 102) = ( -0.2521056 0.2521056 0.3229325), wk = 0.0026247 k( 103) = ( -0.2580078 0.2580078 0.3170303), wk = 0.0026247 k( 104) = ( -0.2639101 0.2639101 0.3111280), wk = 0.0026247 k( 105) = ( -0.2698123 0.2698123 0.3052258), wk = 0.0026247 k( 106) = ( -0.2757146 0.2757145 0.2993235), wk = 0.0026247 k( 107) = ( -0.2816168 0.2816168 0.2934213), wk = 0.0026247 k( 108) = ( -0.2875190 0.2875190 0.2875190), wk = 0.0026247 k( 109) = ( -0.2875190 0.2875190 0.2875190), wk = 0.0026247 k( 110) = ( -0.2816513 0.2816513 0.2816513), wk = 0.0026247 k( 111) = ( -0.2757836 0.2757836 0.2757836), wk = 0.0026247 k( 112) = ( -0.2699158 0.2699158 0.2699158), wk = 0.0026247 k( 113) = ( -0.2640481 0.2640481 0.2640481), wk = 0.0026247 k( 114) = ( -0.2581804 0.2581804 0.2581804), wk = 0.0026247 k( 115) = ( -0.2523126 0.2523126 0.2523126), wk = 0.0026247 k( 116) = ( -0.2464449 0.2464449 0.2464449), wk = 0.0026247 k( 117) = ( -0.2405772 0.2405772 0.2405772), wk = 0.0026247 k( 118) = ( -0.2347094 0.2347094 0.2347094), wk = 0.0026247 k( 119) = ( -0.2288417 0.2288417 0.2288417), wk = 0.0026247 k( 120) = ( -0.2229740 0.2229740 0.2229740), wk = 0.0026247 k( 121) = ( -0.2171062 0.2171062 0.2171062), wk = 0.0026247 k( 122) = ( -0.2112385 0.2112385 0.2112385), wk = 0.0026247 k( 123) = ( -0.2053707 0.2053707 0.2053707), wk = 0.0026247 k( 124) = ( -0.1995030 0.1995030 0.1995030), wk = 0.0026247 k( 125) = ( -0.1936353 0.1936353 0.1936353), wk = 0.0026247 k( 126) = ( -0.1877675 0.1877675 0.1877675), wk = 0.0026247 k( 127) = ( -0.1818998 0.1818998 0.1818998), wk = 0.0026247 k( 128) = ( -0.1760321 0.1760321 0.1760321), wk = 0.0026247 k( 129) = ( -0.1701643 0.1701643 0.1701643), wk = 0.0026247 k( 130) = ( -0.1642966 0.1642966 0.1642966), wk = 0.0026247 k( 131) = ( -0.1584289 0.1584289 0.1584289), wk = 0.0026247 k( 132) = ( -0.1525611 0.1525611 0.1525611), wk = 0.0026247 k( 133) = ( -0.1466934 0.1466934 0.1466934), wk = 0.0026247 k( 134) = ( -0.1408257 0.1408257 0.1408257), wk = 0.0026247 k( 135) = ( -0.1349579 0.1349579 0.1349579), wk = 0.0026247 k( 136) = ( -0.1290902 0.1290902 0.1290902), wk = 0.0026247 k( 137) = ( -0.1232224 0.1232224 0.1232224), wk = 0.0026247 k( 138) = ( -0.1173547 0.1173547 0.1173547), wk = 0.0026247 k( 139) = ( -0.1114870 0.1114870 0.1114870), wk = 0.0026247 k( 140) = ( -0.1056192 0.1056192 0.1056192), wk = 0.0026247 k( 141) = ( -0.0997515 0.0997515 0.0997515), wk = 0.0026247 k( 142) = ( -0.0938838 0.0938838 0.0938838), wk = 0.0026247 k( 143) = ( -0.0880160 0.0880160 0.0880160), wk = 0.0026247 k( 144) = ( -0.0821483 0.0821483 0.0821483), wk = 0.0026247 k( 145) = ( -0.0762806 0.0762806 0.0762806), wk = 0.0026247 k( 146) = ( -0.0704128 0.0704128 0.0704128), wk = 0.0026247 k( 147) = ( -0.0645451 0.0645451 0.0645451), wk = 0.0026247 k( 148) = ( -0.0586774 0.0586774 0.0586774), wk = 0.0026247 k( 149) = ( -0.0528096 0.0528096 0.0528096), wk = 0.0026247 k( 150) = ( -0.0469419 0.0469419 0.0469419), wk = 0.0026247 k( 151) = ( -0.0410741 0.0410741 0.0410741), wk = 0.0026247 k( 152) = ( -0.0352064 0.0352064 0.0352064), wk = 0.0026247 k( 153) = ( -0.0293387 0.0293387 0.0293387), wk = 0.0026247 k( 154) = ( -0.0234709 0.0234709 0.0234709), wk = 0.0026247 k( 155) = ( -0.0176032 0.0176032 0.0176032), wk = 0.0026247 k( 156) = ( -0.0117355 0.0117355 0.0117355), wk = 0.0026247 k( 157) = ( -0.0058677 0.0058677 0.0058677), wk = 0.0026247 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 160) = ( 0.0151515 0.0151515 -0.0151515), wk = 0.0026247 k( 161) = ( 0.0303030 0.0303030 -0.0303030), wk = 0.0026247 k( 162) = ( 0.0454546 0.0454546 -0.0454546), wk = 0.0026247 k( 163) = ( 0.0606061 0.0606061 -0.0606061), wk = 0.0026247 k( 164) = ( 0.0757576 0.0757576 -0.0757576), wk = 0.0026247 k( 165) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0026247 k( 166) = ( 0.1060606 0.1060606 -0.1060606), wk = 0.0026247 k( 167) = ( 0.1212121 0.1212121 -0.1212121), wk = 0.0026247 k( 168) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0026247 k( 169) = ( 0.1515151 0.1515151 -0.1515151), wk = 0.0026247 k( 170) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0026247 k( 171) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0026247 k( 172) = ( 0.1969697 0.1969697 -0.1969697), wk = 0.0026247 k( 173) = ( 0.2121212 0.2121212 -0.2121212), wk = 0.0026247 k( 174) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0026247 k( 175) = ( 0.2424242 0.2424242 -0.2424242), wk = 0.0026247 k( 176) = ( 0.2575758 0.2575758 -0.2575758), wk = 0.0026247 k( 177) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0026247 k( 178) = ( 0.2878788 0.2878788 -0.2878788), wk = 0.0026247 k( 179) = ( 0.3030303 0.3030303 -0.3030303), wk = 0.0026247 k( 180) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0026247 k( 181) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0026247 k( 182) = ( 0.3484849 0.3484849 -0.3484849), wk = 0.0026247 k( 183) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0026247 k( 184) = ( 0.3787879 0.3787879 -0.3787879), wk = 0.0026247 k( 185) = ( 0.3939394 0.3939394 -0.3939394), wk = 0.0026247 k( 186) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0026247 k( 187) = ( 0.4242424 0.4242424 -0.4242424), wk = 0.0026247 k( 188) = ( 0.4393939 0.4393939 -0.4393939), wk = 0.0026247 k( 189) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0026247 k( 190) = ( 0.4696970 0.4696970 -0.4696970), wk = 0.0026247 k( 191) = ( 0.4848485 0.4848485 -0.4848485), wk = 0.0026247 k( 192) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 193) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 194) = ( 0.4940978 0.5059022 -0.4940978), wk = 0.0026247 k( 195) = ( 0.4881955 0.5118045 -0.4881955), wk = 0.0026247 k( 196) = ( 0.4822933 0.5177067 -0.4822933), wk = 0.0026247 k( 197) = ( 0.4763910 0.5236090 -0.4763910), wk = 0.0026247 k( 198) = ( 0.4704888 0.5295112 -0.4704888), wk = 0.0026247 k( 199) = ( 0.4645865 0.5354135 -0.4645865), wk = 0.0026247 k( 200) = ( 0.4586843 0.5413157 -0.4586843), wk = 0.0026247 k( 201) = ( 0.4527820 0.5472180 -0.4527820), wk = 0.0026247 k( 202) = ( 0.4468798 0.5531202 -0.4468798), wk = 0.0026247 k( 203) = ( 0.4409775 0.5590225 -0.4409775), wk = 0.0026247 k( 204) = ( 0.4350753 0.5649247 -0.4350753), wk = 0.0026247 k( 205) = ( 0.4291730 0.5708270 -0.4291730), wk = 0.0026247 k( 206) = ( 0.4232708 0.5767292 -0.4232708), wk = 0.0026247 k( 207) = ( 0.4173685 0.5826315 -0.4173685), wk = 0.0026247 k( 208) = ( 0.4114663 0.5885337 -0.4114663), wk = 0.0026247 k( 209) = ( 0.4055640 0.5944360 -0.4055640), wk = 0.0026247 k( 210) = ( 0.3996618 0.6003382 -0.3996618), wk = 0.0026247 k( 211) = ( 0.3937595 0.6062405 -0.3937595), wk = 0.0026247 k( 212) = ( 0.3878573 0.6121427 -0.3878573), wk = 0.0026247 k( 213) = ( 0.3819550 0.6180450 -0.3819550), wk = 0.0026247 k( 214) = ( 0.3760528 0.6239472 -0.3760528), wk = 0.0026247 k( 215) = ( 0.3701505 0.6298495 -0.3701505), wk = 0.0026247 k( 216) = ( 0.3642483 0.6357517 -0.3642483), wk = 0.0026247 k( 217) = ( 0.3583460 0.6416540 -0.3583460), wk = 0.0026247 k( 218) = ( 0.3524438 0.6475562 -0.3524438), wk = 0.0026247 k( 219) = ( 0.3465415 0.6534585 -0.3465415), wk = 0.0026247 k( 220) = ( 0.3406393 0.6593607 -0.3406393), wk = 0.0026247 k( 221) = ( 0.3347370 0.6652630 -0.3347370), wk = 0.0026247 k( 222) = ( 0.3288348 0.6711652 -0.3288348), wk = 0.0026247 k( 223) = ( 0.3229325 0.6770675 -0.3229325), wk = 0.0026247 k( 224) = ( 0.3170303 0.6829697 -0.3170303), wk = 0.0026247 k( 225) = ( 0.3111280 0.6888720 -0.3111280), wk = 0.0026247 k( 226) = ( 0.3052258 0.6947742 -0.3052258), wk = 0.0026247 k( 227) = ( 0.2993235 0.7006764 -0.2993236), wk = 0.0026247 k( 228) = ( 0.2934213 0.7065787 -0.2934213), wk = 0.0026247 k( 229) = ( 0.2875190 0.7124809 -0.2875190), wk = 0.0026247 k( 230) = ( 0.2875190 0.7124809 -0.2875190), wk = 0.0026247 k( 231) = ( 0.2715458 0.7006765 -0.2715458), wk = 0.0026247 k( 232) = ( 0.2555725 0.6888720 -0.2555725), wk = 0.0026247 k( 233) = ( 0.2395992 0.6770675 -0.2395992), wk = 0.0026247 k( 234) = ( 0.2236259 0.6652630 -0.2236259), wk = 0.0026247 k( 235) = ( 0.2076526 0.6534585 -0.2076527), wk = 0.0026247 k( 236) = ( 0.1916794 0.6416540 -0.1916794), wk = 0.0026247 k( 237) = ( 0.1757061 0.6298495 -0.1757061), wk = 0.0026247 k( 238) = ( 0.1597328 0.6180450 -0.1597328), wk = 0.0026247 k( 239) = ( 0.1437595 0.6062405 -0.1437595), wk = 0.0026247 k( 240) = ( 0.1277862 0.5944360 -0.1277862), wk = 0.0026247 k( 241) = ( 0.1118130 0.5826315 -0.1118130), wk = 0.0026247 k( 242) = ( 0.0958397 0.5708270 -0.0958397), wk = 0.0026247 k( 243) = ( 0.0798664 0.5590225 -0.0798664), wk = 0.0026247 k( 244) = ( 0.0638931 0.5472180 -0.0638931), wk = 0.0026247 k( 245) = ( 0.0479198 0.5354135 -0.0479198), wk = 0.0026247 k( 246) = ( 0.0319466 0.5236090 -0.0319466), wk = 0.0026247 k( 247) = ( 0.0159733 0.5118045 -0.0159733), wk = 0.0026247 k( 248) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026247 k( 249) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026247 k( 250) = ( 0.0059524 0.4940476 0.0059524), wk = 0.0026247 k( 251) = ( 0.0119048 0.4880952 0.0119048), wk = 0.0026247 k( 252) = ( 0.0178571 0.4821429 0.0178571), wk = 0.0026247 k( 253) = ( 0.0238095 0.4761905 0.0238095), wk = 0.0026247 k( 254) = ( 0.0297619 0.4702381 0.0297619), wk = 0.0026247 k( 255) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0026247 k( 256) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0026247 k( 257) = ( 0.0476191 0.4523809 0.0476190), wk = 0.0026247 k( 258) = ( 0.0535714 0.4464286 0.0535714), wk = 0.0026247 k( 259) = ( 0.0595238 0.4404762 0.0595238), wk = 0.0026247 k( 260) = ( 0.0654762 0.4345238 0.0654762), wk = 0.0026247 k( 261) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0026247 k( 262) = ( 0.0773810 0.4226190 0.0773810), wk = 0.0026247 k( 263) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0026247 k( 264) = ( 0.0892857 0.4107143 0.0892857), wk = 0.0026247 k( 265) = ( 0.0952381 0.4047619 0.0952381), wk = 0.0026247 k( 266) = ( 0.1011905 0.3988095 0.1011905), wk = 0.0026247 k( 267) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0026247 k( 268) = ( 0.1130952 0.3869048 0.1130952), wk = 0.0026247 k( 269) = ( 0.1190476 0.3809524 0.1190476), wk = 0.0026247 k( 270) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0026247 k( 271) = ( 0.1309524 0.3690476 0.1309524), wk = 0.0026247 k( 272) = ( 0.1369048 0.3630952 0.1369048), wk = 0.0026247 k( 273) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0026247 k( 274) = ( 0.1488095 0.3511905 0.1488095), wk = 0.0026247 k( 275) = ( 0.1547619 0.3452381 0.1547619), wk = 0.0026247 k( 276) = ( 0.1607143 0.3392857 0.1607143), wk = 0.0026247 k( 277) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0026247 k( 278) = ( 0.1726190 0.3273810 0.1726190), wk = 0.0026247 k( 279) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0026247 k( 280) = ( 0.1845238 0.3154762 0.1845238), wk = 0.0026247 k( 281) = ( 0.1904762 0.3095238 0.1904762), wk = 0.0026247 k( 282) = ( 0.1964286 0.3035714 0.1964286), wk = 0.0026247 k( 283) = ( 0.2023810 0.2976190 0.2023809), wk = 0.0026247 k( 284) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0026247 k( 285) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0026247 k( 286) = ( 0.2202381 0.2797619 0.2202381), wk = 0.0026247 k( 287) = ( 0.2261905 0.2738095 0.2261905), wk = 0.0026247 k( 288) = ( 0.2321429 0.2678571 0.2321429), wk = 0.0026247 k( 289) = ( 0.2380952 0.2619048 0.2380952), wk = 0.0026247 k( 290) = ( 0.2440476 0.2559524 0.2440476), wk = 0.0026247 k( 291) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 k( 292) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 k( 293) = ( 0.2631579 0.2631579 0.2328927), wk = 0.0026247 k( 294) = ( 0.2763158 0.2763158 0.2157855), wk = 0.0026247 k( 295) = ( 0.2894737 0.2894737 0.1986782), wk = 0.0026247 k( 296) = ( 0.3026316 0.3026316 0.1815709), wk = 0.0026247 k( 297) = ( 0.3157895 0.3157895 0.1644637), wk = 0.0026247 k( 298) = ( 0.3289474 0.3289474 0.1473564), wk = 0.0026247 k( 299) = ( 0.3421053 0.3421053 0.1302491), wk = 0.0026247 k( 300) = ( 0.3552632 0.3552632 0.1131419), wk = 0.0026247 k( 301) = ( 0.3684211 0.3684211 0.0960346), wk = 0.0026247 k( 302) = ( 0.3815789 0.3815789 0.0789273), wk = 0.0026247 k( 303) = ( 0.3947368 0.3947368 0.0618200), wk = 0.0026247 k( 304) = ( 0.4078947 0.4078947 0.0447128), wk = 0.0026247 k( 305) = ( 0.4210526 0.4210526 0.0276055), wk = 0.0026247 k( 306) = ( 0.4342105 0.4342105 0.0104982), wk = 0.0026247 k( 307) = ( 0.4473684 0.4473684 -0.0066090), wk = 0.0026247 k( 308) = ( 0.4605263 0.4605263 -0.0237163), wk = 0.0026247 k( 309) = ( 0.4736842 0.4736842 -0.0408236), wk = 0.0026247 k( 310) = ( 0.4868421 0.4868421 -0.0579308), wk = 0.0026247 k( 311) = ( 0.5000000 0.5000000 -0.0750381), wk = 0.0026247 k( 312) = ( 0.5000000 0.5000000 -0.0750381), wk = 0.0026247 k( 313) = ( 0.5000000 0.5000000 -0.0833707), wk = 0.0026247 k( 314) = ( 0.5000000 0.5000000 -0.0917033), wk = 0.0026247 k( 315) = ( 0.5000000 0.5000000 -0.1000359), wk = 0.0026247 k( 316) = ( 0.5000000 0.5000000 -0.1083684), wk = 0.0026247 k( 317) = ( 0.5000000 0.5000000 -0.1167010), wk = 0.0026247 k( 318) = ( 0.5000000 0.5000000 -0.1250336), wk = 0.0026247 k( 319) = ( 0.5000000 0.5000000 -0.1333662), wk = 0.0026247 k( 320) = ( 0.5000000 0.5000000 -0.1416988), wk = 0.0026247 k( 321) = ( 0.5000000 0.5000000 -0.1500314), wk = 0.0026247 k( 322) = ( 0.5000000 0.5000000 -0.1583640), wk = 0.0026247 k( 323) = ( 0.5000000 0.5000000 -0.1666965), wk = 0.0026247 k( 324) = ( 0.5000000 0.5000000 -0.1750291), wk = 0.0026247 k( 325) = ( 0.5000000 0.5000000 -0.1833617), wk = 0.0026247 k( 326) = ( 0.5000000 0.5000000 -0.1916943), wk = 0.0026247 k( 327) = ( 0.5000000 0.5000000 -0.2000269), wk = 0.0026247 k( 328) = ( 0.5000000 0.5000000 -0.2083595), wk = 0.0026247 k( 329) = ( 0.5000000 0.5000000 -0.2166921), wk = 0.0026247 k( 330) = ( 0.5000000 0.5000000 -0.2250246), wk = 0.0026247 k( 331) = ( 0.5000000 0.5000000 -0.2333572), wk = 0.0026247 k( 332) = ( 0.5000000 0.5000000 -0.2416898), wk = 0.0026247 k( 333) = ( 0.5000000 0.5000000 -0.2500224), wk = 0.0026247 k( 334) = ( 0.5000000 0.5000000 -0.2583550), wk = 0.0026247 k( 335) = ( 0.5000000 0.5000000 -0.2666876), wk = 0.0026247 k( 336) = ( 0.5000000 0.5000000 -0.2750202), wk = 0.0026247 k( 337) = ( 0.5000000 0.5000000 -0.2833528), wk = 0.0026247 k( 338) = ( 0.5000000 0.5000000 -0.2916853), wk = 0.0026247 k( 339) = ( 0.5000000 0.5000000 -0.3000179), wk = 0.0026247 k( 340) = ( 0.5000000 0.5000000 -0.3083505), wk = 0.0026247 k( 341) = ( 0.5000000 0.5000000 -0.3166831), wk = 0.0026247 k( 342) = ( 0.5000000 0.5000000 -0.3250157), wk = 0.0026247 k( 343) = ( 0.5000000 0.5000000 -0.3333483), wk = 0.0026247 k( 344) = ( 0.5000000 0.5000000 -0.3416809), wk = 0.0026247 k( 345) = ( 0.5000000 0.5000000 -0.3500135), wk = 0.0026247 k( 346) = ( 0.5000000 0.5000000 -0.3583460), wk = 0.0026247 k( 347) = ( 0.5000000 0.5000000 -0.3666786), wk = 0.0026247 k( 348) = ( 0.5000000 0.5000000 -0.3750112), wk = 0.0026247 k( 349) = ( 0.5000000 0.5000000 -0.3833438), wk = 0.0026247 k( 350) = ( 0.5000000 0.5000000 -0.3916764), wk = 0.0026247 k( 351) = ( 0.5000000 0.5000000 -0.4000090), wk = 0.0026247 k( 352) = ( 0.5000000 0.5000000 -0.4083415), wk = 0.0026247 k( 353) = ( 0.5000000 0.5000000 -0.4166741), wk = 0.0026247 k( 354) = ( 0.5000000 0.5000000 -0.4250067), wk = 0.0026247 k( 355) = ( 0.5000000 0.5000000 -0.4333393), wk = 0.0026247 k( 356) = ( 0.5000000 0.5000000 -0.4416719), wk = 0.0026247 k( 357) = ( 0.5000000 0.5000000 -0.4500045), wk = 0.0026247 k( 358) = ( 0.5000000 0.5000000 -0.4583371), wk = 0.0026247 k( 359) = ( 0.5000000 0.5000000 -0.4666696), wk = 0.0026247 k( 360) = ( 0.5000000 0.5000000 -0.4750022), wk = 0.0026247 k( 361) = ( 0.5000000 0.5000000 -0.4833348), wk = 0.0026247 k( 362) = ( 0.5000000 0.5000000 -0.4916674), wk = 0.0026247 k( 363) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 364) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 365) = ( 0.0147059 0.0147059 0.4852941), wk = 0.0026247 k( 366) = ( 0.0294118 0.0294118 0.4705882), wk = 0.0026247 k( 367) = ( 0.0441177 0.0441177 0.4558823), wk = 0.0026247 k( 368) = ( 0.0588235 0.0588235 0.4411765), wk = 0.0026247 k( 369) = ( 0.0735294 0.0735294 0.4264706), wk = 0.0026247 k( 370) = ( 0.0882353 0.0882353 0.4117647), wk = 0.0026247 k( 371) = ( 0.1029412 0.1029412 0.3970588), wk = 0.0026247 k( 372) = ( 0.1176471 0.1176471 0.3823529), wk = 0.0026247 k( 373) = ( 0.1323529 0.1323529 0.3676471), wk = 0.0026247 k( 374) = ( 0.1470588 0.1470588 0.3529412), wk = 0.0026247 k( 375) = ( 0.1617647 0.1617647 0.3382353), wk = 0.0026247 k( 376) = ( 0.1764706 0.1764706 0.3235294), wk = 0.0026247 k( 377) = ( 0.1911765 0.1911765 0.3088235), wk = 0.0026247 k( 378) = ( 0.2058823 0.2058823 0.2941176), wk = 0.0026247 k( 379) = ( 0.2205882 0.2205882 0.2794118), wk = 0.0026247 k( 380) = ( 0.2352941 0.2352941 0.2647059), wk = 0.0026247 k( 381) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 Dense grid: 28165 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22001 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 168, 40) NL pseudopotentials 0.19 Mb ( 84, 152) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 783) G-vector shells 0.00 Mb ( 384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 168, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.19 Mb ( 152, 2, 40) The potential is recalculated from file : ./ZrxSiNix2.save/charge-density.dat Starting wfc are 70 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.2 secs Computing kpt #: 7 total cpu time spent up to now is 5.6 secs Computing kpt #: 8 total cpu time spent up to now is 6.1 secs Computing kpt #: 9 total cpu time spent up to now is 6.6 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.6 secs Computing kpt #: 12 total cpu time spent up to now is 8.1 secs Computing kpt #: 13 total cpu time spent up to now is 8.6 secs Computing kpt #: 14 total cpu time spent up to now is 9.2 secs Computing kpt #: 15 total cpu time spent up to now is 9.8 secs Computing kpt #: 16 total cpu time spent up to now is 10.3 secs Computing kpt #: 17 total cpu time spent up to now is 10.8 secs Computing kpt #: 18 total cpu time spent up to now is 11.2 secs Computing kpt #: 19 total cpu time spent up to now is 11.7 secs Computing kpt #: 20 total cpu time spent up to now is 12.2 secs Computing kpt #: 21 total cpu time spent up to now is 12.6 secs Computing kpt #: 22 total cpu time spent up to now is 13.1 secs Computing kpt #: 23 total cpu time spent up to now is 13.7 secs Computing kpt #: 24 total cpu time spent up to now is 14.1 secs Computing kpt #: 25 total cpu time spent up to now is 14.6 secs Computing kpt #: 26 total cpu time spent up to now is 15.1 secs Computing kpt #: 27 total cpu time spent up to now is 15.8 secs Computing kpt #: 28 total cpu time spent up to now is 16.4 secs Computing kpt #: 29 total cpu time spent up to now is 16.9 secs Computing kpt #: 30 total cpu time spent up to now is 17.4 secs Computing kpt #: 31 total cpu time spent up to now is 17.9 secs Computing kpt #: 32 total cpu time spent up to now is 18.5 secs Computing kpt #: 33 total cpu time spent up to now is 18.9 secs Computing kpt #: 34 total cpu time spent up to now is 19.4 secs Computing kpt #: 35 total cpu time spent up to now is 20.0 secs Computing kpt #: 36 total cpu time spent up to now is 20.5 secs Computing kpt #: 37 total cpu time spent up to now is 21.0 secs Computing kpt #: 38 total cpu time spent up to now is 21.6 secs Computing kpt #: 39 total cpu time spent up to now is 22.3 secs Computing kpt #: 40 total cpu time spent up to now is 23.0 secs Computing kpt #: 41 total cpu time spent up to now is 23.6 secs Computing kpt #: 42 total cpu time spent up to now is 24.3 secs Computing kpt #: 43 total cpu time spent up to now is 24.7 secs Computing kpt #: 44 total cpu time spent up to now is 25.2 secs Computing kpt #: 45 total cpu time spent up to now is 25.8 secs Computing kpt #: 46 total cpu time spent up to now is 26.4 secs Computing kpt #: 47 total cpu time spent up to now is 26.8 secs Computing kpt #: 48 total cpu time spent up to now is 27.3 secs Computing kpt #: 49 total cpu time spent up to now is 28.0 secs Computing kpt #: 50 total cpu time spent up to now is 28.8 secs Computing kpt #: 51 total cpu time spent up to now is 29.5 secs Computing kpt #: 52 total cpu time spent up to now is 30.1 secs Computing kpt #: 53 total cpu time spent up to now is 31.0 secs Computing kpt #: 54 total cpu time spent up to now is 31.6 secs Computing kpt #: 55 total cpu time spent up to now is 32.1 secs Computing kpt #: 56 total cpu time spent up to now is 32.7 secs Computing kpt #: 57 total cpu time spent up to now is 33.1 secs Computing kpt #: 58 total cpu time spent up to now is 33.6 secs Computing kpt #: 59 total cpu time spent up to now is 34.1 secs Computing kpt #: 60 total cpu time spent up to now is 34.5 secs Computing kpt #: 61 total cpu time spent up to now is 35.0 secs Computing kpt #: 62 total cpu time spent up to now is 35.4 secs Computing kpt #: 63 total cpu time spent up to now is 35.9 secs Computing kpt #: 64 total cpu time spent up to now is 36.4 secs Computing kpt #: 65 total cpu time spent up to now is 36.8 secs Computing kpt #: 66 total cpu time spent up to now is 37.3 secs Computing kpt #: 67 total cpu time spent up to now is 37.8 secs Computing kpt #: 68 total cpu time spent up to now is 38.2 secs Computing kpt #: 69 total cpu time spent up to now is 38.7 secs Computing kpt #: 70 total cpu time spent up to now is 39.1 secs Computing kpt #: 71 total cpu time spent up to now is 39.6 secs Computing kpt #: 72 total cpu time spent up to now is 40.0 secs Computing kpt #: 73 total cpu time spent up to now is 40.5 secs Computing kpt #: 74 total cpu time spent up to now is 41.0 secs Computing kpt #: 75 total cpu time spent up to now is 41.4 secs Computing kpt #: 76 total cpu time spent up to now is 41.9 secs Computing kpt #: 77 total cpu time spent up to now is 42.3 secs Computing kpt #: 78 total cpu time spent up to now is 42.8 secs Computing kpt #: 79 total cpu time spent up to now is 43.3 secs Computing kpt #: 80 total cpu time spent up to now is 43.8 secs Computing kpt #: 81 total cpu time spent up to now is 44.2 secs Computing kpt #: 82 total cpu time spent up to now is 44.7 secs Computing kpt #: 83 total cpu time spent up to now is 45.2 secs Computing kpt #: 84 total cpu time spent up to now is 45.6 secs Computing kpt #: 85 total cpu time spent up to now is 46.1 secs Computing kpt #: 86 total cpu time spent up to now is 46.6 secs Computing kpt #: 87 total cpu time spent up to now is 47.1 secs Computing kpt #: 88 total cpu time spent up to now is 47.6 secs Computing kpt #: 89 total cpu time spent up to now is 48.1 secs Computing kpt #: 90 total cpu time spent up to now is 48.5 secs Computing kpt #: 91 total cpu time spent up to now is 49.0 secs Computing kpt #: 92 total cpu time spent up to now is 49.5 secs Computing kpt #: 93 total cpu time spent up to now is 50.0 secs Computing kpt #: 94 total cpu time spent up to now is 50.5 secs Computing kpt #: 95 total cpu time spent up to now is 51.0 secs Computing kpt #: 96 total cpu time spent up to now is 51.5 secs Computing kpt #: 97 total cpu time spent up to now is 51.9 secs Computing kpt #: 98 total cpu time spent up to now is 52.4 secs Computing kpt #: 99 total cpu time spent up to now is 52.9 secs Computing kpt #: 100 total cpu time spent up to now is 53.4 secs Computing kpt #: 101 total cpu time spent up to now is 53.8 secs Computing kpt #: 102 total cpu time spent up to now is 54.3 secs Computing kpt #: 103 total cpu time spent up to now is 54.8 secs Computing kpt #: 104 total cpu time spent up to now is 55.2 secs Computing kpt #: 105 total cpu time spent up to now is 55.7 secs Computing kpt #: 106 total cpu time spent up to now is 56.1 secs Computing kpt #: 107 total cpu time spent up to now is 56.5 secs Computing kpt #: 108 total cpu time spent up to now is 56.9 secs Computing kpt #: 109 total cpu time spent up to now is 57.3 secs Computing kpt #: 110 total cpu time spent up to now is 57.7 secs Computing kpt #: 111 total cpu time spent up to now is 58.1 secs Computing kpt #: 112 total cpu time spent up to now is 58.5 secs Computing kpt #: 113 total cpu time spent up to now is 58.9 secs Computing kpt #: 114 total cpu time spent up to now is 59.3 secs Computing kpt #: 115 total cpu time spent up to now is 59.7 secs Computing kpt #: 116 total cpu time spent up to now is 60.0 secs Computing kpt #: 117 total cpu time spent up to now is 60.4 secs Computing kpt #: 118 total cpu time spent up to now is 60.8 secs Computing kpt #: 119 total cpu time spent up to now is 61.3 secs Computing kpt #: 120 total cpu time spent up to now is 61.7 secs Computing kpt #: 121 total cpu time spent up to now is 62.1 secs Computing kpt #: 122 total cpu time spent up to now is 62.4 secs Computing kpt #: 123 total cpu time spent up to now is 62.8 secs Computing kpt #: 124 total cpu time spent up to now is 63.2 secs Computing kpt #: 125 total cpu time spent up to now is 63.5 secs Computing kpt #: 126 total cpu time spent up to now is 63.9 secs Computing kpt #: 127 total cpu time spent up to now is 64.2 secs Computing kpt #: 128 total cpu time spent up to now is 64.6 secs Computing kpt #: 129 total cpu time spent up to now is 65.0 secs Computing kpt #: 130 total cpu time spent up to now is 65.3 secs Computing kpt #: 131 total cpu time spent up to now is 65.7 secs Computing kpt #: 132 total cpu time spent up to now is 66.0 secs Computing kpt #: 133 total cpu time spent up to now is 66.4 secs Computing kpt #: 134 total cpu time spent up to now is 66.8 secs Computing kpt #: 135 total cpu time spent up to now is 67.1 secs Computing kpt #: 136 total cpu time spent up to now is 67.5 secs Computing kpt #: 137 total cpu time spent up to now is 67.9 secs Computing kpt #: 138 total cpu time spent up to now is 68.2 secs Computing kpt #: 139 total cpu time spent up to now is 68.6 secs Computing kpt #: 140 total cpu time spent up to now is 69.0 secs Computing kpt #: 141 total cpu time spent up to now is 69.4 secs Computing kpt #: 142 total cpu time spent up to now is 69.8 secs Computing kpt #: 143 total cpu time spent up to now is 70.3 secs Computing kpt #: 144 total cpu time spent up to now is 70.9 secs Computing kpt #: 145 total cpu time spent up to now is 71.7 secs Computing kpt #: 146 total cpu time spent up to now is 72.3 secs Computing kpt #: 147 total cpu time spent up to now is 72.8 secs Computing kpt #: 148 total cpu time spent up to now is 73.3 secs Computing kpt #: 149 total cpu time spent up to now is 73.7 secs Computing kpt #: 150 total cpu time spent up to now is 74.2 secs Computing kpt #: 151 total cpu time spent up to now is 74.6 secs Computing kpt #: 152 total cpu time spent up to now is 75.1 secs Computing kpt #: 153 total cpu time spent up to now is 75.5 secs Computing kpt #: 154 total cpu time spent up to now is 76.0 secs Computing kpt #: 155 total cpu time spent up to now is 76.4 secs Computing kpt #: 156 total cpu time spent up to now is 76.8 secs Computing kpt #: 157 total cpu time spent up to now is 77.3 secs Computing kpt #: 158 total cpu time spent up to now is 77.7 secs Computing kpt #: 159 total cpu time spent up to now is 78.1 secs Computing kpt #: 160 total cpu time spent up to now is 78.5 secs Computing kpt #: 161 total cpu time spent up to now is 78.9 secs Computing kpt #: 162 total cpu time spent up to now is 79.3 secs Computing kpt #: 163 total cpu time spent up to now is 79.7 secs Computing kpt #: 164 total cpu time spent up to now is 80.1 secs Computing kpt #: 165 total cpu time spent up to now is 80.5 secs Computing kpt #: 166 total cpu time spent up to now is 80.9 secs Computing kpt #: 167 total cpu time spent up to now is 81.3 secs Computing kpt #: 168 total cpu time spent up to now is 81.7 secs Computing kpt #: 169 total cpu time spent up to now is 82.1 secs Computing kpt #: 170 total cpu time spent up to now is 82.5 secs Computing kpt #: 171 total cpu time spent up to now is 83.0 secs Computing kpt #: 172 total cpu time spent up to now is 83.4 secs Computing kpt #: 173 total cpu time spent up to now is 83.9 secs Computing kpt #: 174 total cpu time spent up to now is 84.3 secs Computing kpt #: 175 total cpu time spent up to now is 84.7 secs Computing kpt #: 176 total cpu time spent up to now is 85.2 secs Computing kpt #: 177 total cpu time spent up to now is 85.6 secs Computing kpt #: 178 total cpu time spent up to now is 86.1 secs Computing kpt #: 179 total cpu time spent up to now is 86.5 secs Computing kpt #: 180 total cpu time spent up to now is 87.0 secs Computing kpt #: 181 total cpu time spent up to now is 87.4 secs Computing kpt #: 182 total cpu time spent up to now is 87.9 secs Computing kpt #: 183 total cpu time spent up to now is 88.3 secs Computing kpt #: 184 total cpu time spent up to now is 88.8 secs Computing kpt #: 185 total cpu time spent up to now is 89.2 secs Computing kpt #: 186 total cpu time spent up to now is 89.7 secs Computing kpt #: 187 total cpu time spent up to now is 90.1 secs Computing kpt #: 188 total cpu time spent up to now is 90.6 secs Computing kpt #: 189 total cpu time spent up to now is 91.1 secs Computing kpt #: 190 total cpu time spent up to now is 91.6 secs Computing kpt #: 191 total cpu time spent up to now is 92.1 secs Computing kpt #: 192 total cpu time spent up to now is 92.6 secs Computing kpt #: 193 total cpu time spent up to now is 93.1 secs Computing kpt #: 194 total cpu time spent up to now is 93.6 secs Computing kpt #: 195 total cpu time spent up to now is 94.1 secs Computing kpt #: 196 total cpu time spent up to now is 94.5 secs Computing kpt #: 197 total cpu time spent up to now is 95.0 secs Computing kpt #: 198 total cpu time spent up to now is 95.5 secs Computing kpt #: 199 total cpu time spent up to now is 95.9 secs Computing kpt #: 200 total cpu time spent up to now is 96.4 secs Computing kpt #: 201 total cpu time spent up to now is 96.8 secs Computing kpt #: 202 total cpu time spent up to now is 97.2 secs Computing kpt #: 203 total cpu time spent up to now is 97.6 secs Computing kpt #: 204 total cpu time spent up to now is 98.0 secs Computing kpt #: 205 total cpu time spent up to now is 98.4 secs Computing kpt #: 206 total cpu time spent up to now is 98.8 secs Computing kpt #: 207 total cpu time spent up to now is 99.2 secs Computing kpt #: 208 total cpu time spent up to now is 99.6 secs Computing kpt #: 209 total cpu time spent up to now is 100.0 secs Computing kpt #: 210 total cpu time spent up to now is 100.4 secs Computing kpt #: 211 total cpu time spent up to now is 100.8 secs Computing kpt #: 212 total cpu time spent up to now is 101.1 secs Computing kpt #: 213 total cpu time spent up to now is 101.5 secs Computing kpt #: 214 total cpu time spent up to now is 101.9 secs Computing kpt #: 215 total cpu time spent up to now is 102.3 secs Computing kpt #: 216 total cpu time spent up to now is 102.6 secs Computing kpt #: 217 total cpu time spent up to now is 103.0 secs Computing kpt #: 218 total cpu time spent up to now is 103.4 secs Computing kpt #: 219 total cpu time spent up to now is 103.8 secs Computing kpt #: 220 total cpu time spent up to now is 104.2 secs Computing kpt #: 221 total cpu time spent up to now is 104.6 secs Computing kpt #: 222 total cpu time spent up to now is 105.3 secs Computing kpt #: 223 total cpu time spent up to now is 105.9 secs Computing kpt #: 224 total cpu time spent up to now is 106.5 secs Computing kpt #: 225 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 107.7 secs Computing kpt #: 226 total cpu time spent up to now is 108.2 secs Computing kpt #: 227 total cpu time spent up to now is 108.6 secs Computing kpt #: 228 total cpu time spent up to now is 109.1 secs Computing kpt #: 229 total cpu time spent up to now is 109.5 secs Computing kpt #: 230 total cpu time spent up to now is 109.9 secs Computing kpt #: 231 total cpu time spent up to now is 110.3 secs Computing kpt #: 232 total cpu time spent up to now is 110.7 secs Computing kpt #: 233 total cpu time spent up to now is 111.1 secs Computing kpt #: 234 total cpu time spent up to now is 111.5 secs Computing kpt #: 235 total cpu time spent up to now is 111.9 secs Computing kpt #: 236 total cpu time spent up to now is 112.3 secs Computing kpt #: 237 total cpu time spent up to now is 112.8 secs Computing kpt #: 238 total cpu time spent up to now is 113.2 secs Computing kpt #: 239 total cpu time spent up to now is 113.7 secs Computing kpt #: 240 total cpu time spent up to now is 114.2 secs Computing kpt #: 241 total cpu time spent up to now is 114.6 secs Computing kpt #: 242 total cpu time spent up to now is 115.1 secs Computing kpt #: 243 total cpu time spent up to now is 115.6 secs Computing kpt #: 244 total cpu time spent up to now is 116.1 secs Computing kpt #: 245 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 117.2 secs Computing kpt #: 246 total cpu time spent up to now is 117.7 secs Computing kpt #: 247 total cpu time spent up to now is 118.5 secs Computing kpt #: 248 total cpu time spent up to now is 119.3 secs Computing kpt #: 249 total cpu time spent up to now is 120.1 secs Computing kpt #: 250 total cpu time spent up to now is 120.7 secs Computing kpt #: 251 total cpu time spent up to now is 121.1 secs Computing kpt #: 252 total cpu time spent up to now is 121.6 secs Computing kpt #: 253 total cpu time spent up to now is 122.0 secs Computing kpt #: 254 total cpu time spent up to now is 122.4 secs Computing kpt #: 255 total cpu time spent up to now is 122.9 secs Computing kpt #: 256 total cpu time spent up to now is 123.3 secs Computing kpt #: 257 total cpu time spent up to now is 123.7 secs Computing kpt #: 258 total cpu time spent up to now is 124.1 secs Computing kpt #: 259 total cpu time spent up to now is 124.6 secs Computing kpt #: 260 total cpu time spent up to now is 125.0 secs Computing kpt #: 261 total cpu time spent up to now is 125.4 secs Computing kpt #: 262 total cpu time spent up to now is 125.9 secs Computing kpt #: 263 total cpu time spent up to now is 126.4 secs Computing kpt #: 264 total cpu time spent up to now is 126.9 secs Computing kpt #: 265 total cpu time spent up to now is 127.3 secs Computing kpt #: 266 total cpu time spent up to now is 127.8 secs Computing kpt #: 267 total cpu time spent up to now is 128.3 secs Computing kpt #: 268 total cpu time spent up to now is 128.8 secs Computing kpt #: 269 total cpu time spent up to now is 129.3 secs Computing kpt #: 270 total cpu time spent up to now is 129.8 secs Computing kpt #: 271 total cpu time spent up to now is 130.2 secs Computing kpt #: 272 total cpu time spent up to now is 130.7 secs Computing kpt #: 273 total cpu time spent up to now is 131.2 secs Computing kpt #: 274 total cpu time spent up to now is 131.6 secs Computing kpt #: 275 total cpu time spent up to now is 132.1 secs Computing kpt #: 276 total cpu time spent up to now is 132.6 secs Computing kpt #: 277 total cpu time spent up to now is 133.1 secs Computing kpt #: 278 total cpu time spent up to now is 133.5 secs Computing kpt #: 279 total cpu time spent up to now is 134.0 secs Computing kpt #: 280 total cpu time spent up to now is 134.5 secs Computing kpt #: 281 total cpu time spent up to now is 135.1 secs Computing kpt #: 282 total cpu time spent up to now is 135.6 secs Computing kpt #: 283 total cpu time spent up to now is 136.1 secs Computing kpt #: 284 total cpu time spent up to now is 136.6 secs Computing kpt #: 285 total cpu time spent up to now is 137.0 secs Computing kpt #: 286 total cpu time spent up to now is 137.5 secs Computing kpt #: 287 total cpu time spent up to now is 138.0 secs Computing kpt #: 288 total cpu time spent up to now is 138.5 secs Computing kpt #: 289 total cpu time spent up to now is 138.9 secs Computing kpt #: 290 total cpu time spent up to now is 139.4 secs Computing kpt #: 291 total cpu time spent up to now is 139.9 secs Computing kpt #: 292 total cpu time spent up to now is 140.3 secs Computing kpt #: 293 total cpu time spent up to now is 140.8 secs Computing kpt #: 294 total cpu time spent up to now is 141.2 secs Computing kpt #: 295 total cpu time spent up to now is 141.7 secs Computing kpt #: 296 total cpu time spent up to now is 142.1 secs Computing kpt #: 297 total cpu time spent up to now is 142.6 secs Computing kpt #: 298 total cpu time spent up to now is 143.1 secs Computing kpt #: 299 total cpu time spent up to now is 143.6 secs Computing kpt #: 300 total cpu time spent up to now is 144.0 secs Computing kpt #: 301 total cpu time spent up to now is 144.5 secs Computing kpt #: 302 total cpu time spent up to now is 145.0 secs Computing kpt #: 303 total cpu time spent up to now is 145.5 secs Computing kpt #: 304 total cpu time spent up to now is 146.0 secs Computing kpt #: 305 total cpu time spent up to now is 146.5 secs Computing kpt #: 306 total cpu time spent up to now is 147.0 secs Computing kpt #: 307 total cpu time spent up to now is 147.5 secs Computing kpt #: 308 total cpu time spent up to now is 148.0 secs Computing kpt #: 309 total cpu time spent up to now is 148.4 secs Computing kpt #: 310 total cpu time spent up to now is 148.9 secs Computing kpt #: 311 total cpu time spent up to now is 149.3 secs Computing kpt #: 312 total cpu time spent up to now is 149.8 secs Computing kpt #: 313 total cpu time spent up to now is 150.2 secs Computing kpt #: 314 total cpu time spent up to now is 150.7 secs Computing kpt #: 315 total cpu time spent up to now is 151.1 secs Computing kpt #: 316 total cpu time spent up to now is 151.6 secs Computing kpt #: 317 total cpu time spent up to now is 152.0 secs Computing kpt #: 318 total cpu time spent up to now is 152.4 secs Computing kpt #: 319 total cpu time spent up to now is 152.8 secs Computing kpt #: 320 total cpu time spent up to now is 153.2 secs Computing kpt #: 321 total cpu time spent up to now is 153.6 secs Computing kpt #: 322 total cpu time spent up to now is 154.0 secs Computing kpt #: 323 total cpu time spent up to now is 154.4 secs Computing kpt #: 324 total cpu time spent up to now is 154.8 secs Computing kpt #: 325 total cpu time spent up to now is 155.2 secs Computing kpt #: 326 total cpu time spent up to now is 155.6 secs Computing kpt #: 327 total cpu time spent up to now is 156.0 secs Computing kpt #: 328 total cpu time spent up to now is 156.4 secs Computing kpt #: 329 total cpu time spent up to now is 156.8 secs Computing kpt #: 330 total cpu time spent up to now is 157.2 secs Computing kpt #: 331 total cpu time spent up to now is 157.6 secs Computing kpt #: 332 total cpu time spent up to now is 158.0 secs Computing kpt #: 333 total cpu time spent up to now is 158.4 secs Computing kpt #: 334 total cpu time spent up to now is 158.8 secs Computing kpt #: 335 total cpu time spent up to now is 159.2 secs Computing kpt #: 336 total cpu time spent up to now is 159.7 secs Computing kpt #: 337 total cpu time spent up to now is 160.1 secs Computing kpt #: 338 total cpu time spent up to now is 160.6 secs Computing kpt #: 339 total cpu time spent up to now is 161.1 secs Computing kpt #: 340 total cpu time spent up to now is 161.7 secs Computing kpt #: 341 total cpu time spent up to now is 162.2 secs Computing kpt #: 342 total cpu time spent up to now is 162.6 secs Computing kpt #: 343 total cpu time spent up to now is 163.0 secs Computing kpt #: 344 total cpu time spent up to now is 163.4 secs Computing kpt #: 345 total cpu time spent up to now is 163.8 secs Computing kpt #: 346 total cpu time spent up to now is 164.2 secs Computing kpt #: 347 total cpu time spent up to now is 164.5 secs Computing kpt #: 348 total cpu time spent up to now is 164.9 secs Computing kpt #: 349 total cpu time spent up to now is 165.3 secs Computing kpt #: 350 total cpu time spent up to now is 165.7 secs Computing kpt #: 351 total cpu time spent up to now is 166.1 secs Computing kpt #: 352 total cpu time spent up to now is 166.5 secs Computing kpt #: 353 total cpu time spent up to now is 166.9 secs Computing kpt #: 354 total cpu time spent up to now is 167.3 secs Computing kpt #: 355 total cpu time spent up to now is 167.7 secs Computing kpt #: 356 total cpu time spent up to now is 168.2 secs Computing kpt #: 357 total cpu time spent up to now is 168.6 secs Computing kpt #: 358 total cpu time spent up to now is 169.1 secs Computing kpt #: 359 total cpu time spent up to now is 169.5 secs Computing kpt #: 360 total cpu time spent up to now is 170.0 secs Computing kpt #: 361 total cpu time spent up to now is 170.5 secs Computing kpt #: 362 total cpu time spent up to now is 171.0 secs Computing kpt #: 363 total cpu time spent up to now is 171.5 secs Computing kpt #: 364 total cpu time spent up to now is 171.9 secs Computing kpt #: 365 total cpu time spent up to now is 172.4 secs Computing kpt #: 366 total cpu time spent up to now is 172.8 secs Computing kpt #: 367 total cpu time spent up to now is 173.3 secs Computing kpt #: 368 total cpu time spent up to now is 173.8 secs Computing kpt #: 369 total cpu time spent up to now is 174.2 secs Computing kpt #: 370 total cpu time spent up to now is 174.7 secs Computing kpt #: 371 total cpu time spent up to now is 175.1 secs Computing kpt #: 372 total cpu time spent up to now is 175.6 secs Computing kpt #: 373 total cpu time spent up to now is 176.1 secs Computing kpt #: 374 total cpu time spent up to now is 176.5 secs Computing kpt #: 375 total cpu time spent up to now is 177.0 secs Computing kpt #: 376 total cpu time spent up to now is 177.5 secs Computing kpt #: 377 total cpu time spent up to now is 177.9 secs Computing kpt #: 378 total cpu time spent up to now is 178.4 secs Computing kpt #: 379 total cpu time spent up to now is 178.8 secs Computing kpt #: 380 total cpu time spent up to now is 179.3 secs Computing kpt #: 381 total cpu time spent up to now is 179.7 secs ethr = 3.13E-08, avg # of iterations = 24.3 total cpu time spent up to now is 179.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -0.0102 -0.0102 4.7986 4.7986 5.2857 5.2857 8.0392 8.0392 8.0718 8.0718 8.4106 8.4106 8.4247 8.4247 9.4262 9.4262 9.4663 9.4663 9.7855 9.7855 9.8445 9.8445 10.0523 10.0523 10.3358 10.3358 10.3535 10.3535 10.5379 10.5379 11.1199 11.1199 13.2384 13.2384 13.6019 13.6019 13.6360 13.6360 15.0271 15.0271 k = 0.0000 0.0000 0.0173 ( 2741 PWs) bands (ev): -0.0088 -0.0088 4.7983 4.7983 5.2871 5.2871 8.0380 8.0380 8.0705 8.0705 8.4116 8.4116 8.4249 8.4249 9.4249 9.4249 9.4647 9.4647 9.7844 9.7844 9.8454 9.8454 10.0522 10.0522 10.3353 10.3353 10.3528 10.3528 10.5373 10.5373 11.1219 11.1219 13.2038 13.2038 13.6134 13.6134 13.6557 13.6557 15.0294 15.0294 k = 0.0000 0.0000 0.0347 ( 2733 PWs) bands (ev): -0.0045 -0.0045 4.7974 4.7974 5.2911 5.2911 8.0337 8.0337 8.0670 8.0670 8.4144 8.4144 8.4255 8.4255 9.4184 9.4184 9.4623 9.4623 9.7816 9.7816 9.8477 9.8477 10.0522 10.0522 10.3336 10.3336 10.3508 10.3508 10.5357 10.5357 11.1277 11.1277 13.1206 13.1206 13.6254 13.6254 13.7168 13.7168 15.0364 15.0364 k = 0.0000 0.0000 0.0520 ( 2727 PWs) bands (ev): 0.0026 0.0026 4.7959 4.7959 5.2979 5.2979 8.0251 8.0251 8.0629 8.0629 8.4184 8.4184 8.4269 8.4269 9.4021 9.4021 9.4636 9.4636 9.7779 9.7779 9.8508 9.8508 10.0520 10.0520 10.3307 10.3307 10.3477 10.3477 10.5330 10.5330 11.1370 11.1370 13.0148 13.0148 13.6380 13.6380 13.7937 13.7937 15.0474 15.0474 k = 0.0000 0.0000 0.0694 ( 2727 PWs) bands (ev): 0.0126 0.0126 4.7938 4.7938 5.3072 5.3072 8.0112 8.0112 8.0593 8.0593 8.4221 8.4221 8.4305 8.4305 9.3747 9.3747 9.4700 9.4700 9.7741 9.7741 9.8543 9.8543 10.0519 10.0519 10.3262 10.3262 10.3439 10.3439 10.5292 10.5292 11.1494 11.1494 12.8986 12.8986 13.6540 13.6540 13.8716 13.8716 15.0621 15.0621 k = 0.0000 0.0000 0.0867 ( 2727 PWs) bands (ev): 0.0253 0.0253 4.7911 4.7911 5.3192 5.3192 7.9921 7.9921 8.0567 8.0567 8.4244 8.4244 8.4371 8.4371 9.3375 9.3375 9.4801 9.4801 9.7709 9.7709 9.8578 9.8578 10.0516 10.0516 10.3201 10.3201 10.3396 10.3396 10.5244 10.5244 11.1642 11.1642 12.7771 12.7771 13.6741 13.6741 13.9457 13.9457 15.0795 15.0795 k = 0.0000 0.0000 0.1041 ( 2723 PWs) bands (ev): 0.0409 0.0409 4.7880 4.7880 5.3338 5.3338 7.9685 7.9685 8.0547 8.0547 8.4262 8.4262 8.4455 8.4455 9.2919 9.2919 9.4929 9.4929 9.7685 9.7685 9.8612 9.8612 10.0513 10.0513 10.3125 10.3125 10.3352 10.3352 10.5186 10.5186 11.1811 11.1811 12.6534 12.6534 13.6982 13.6982 14.0140 14.0140 15.0987 15.0987 k = 0.0000 0.0000 0.1214 ( 2723 PWs) bands (ev): 0.0592 0.0592 4.7843 4.7843 5.3509 5.3509 7.9408 7.9408 8.0530 8.0530 8.4282 8.4282 8.4551 8.4551 9.2387 9.2387 9.5078 9.5078 9.7670 9.7670 9.8644 9.8644 10.0510 10.0510 10.3033 10.3033 10.3306 10.3306 10.5120 10.5120 11.1992 11.1992 12.5293 12.5293 13.7262 13.7262 14.0761 14.0761 15.1189 15.1189 k = 0.0000 0.0000 0.1388 ( 2723 PWs) bands (ev): 0.0803 0.0803 4.7803 4.7803 5.3704 5.3704 7.9096 7.9096 8.0515 8.0515 8.4305 8.4305 8.4654 8.4654 9.1790 9.1790 9.5242 9.5242 9.7663 9.7663 9.8672 9.8672 10.0505 10.0505 10.2928 10.2928 10.3260 10.3260 10.5044 10.5044 11.2182 11.2182 12.4060 12.4060 13.7580 13.7580 14.1323 14.1323 15.1390 15.1390 k = 0.0000 0.0000 0.1561 ( 2725 PWs) bands (ev): 0.1041 0.1041 4.7759 4.7759 5.3923 5.3923 7.8753 7.8753 8.0501 8.0501 8.4334 8.4334 8.4764 8.4764 9.1135 9.1135 9.5415 9.5415 9.7664 9.7664 9.8698 9.8698 10.0501 10.0501 10.2813 10.2813 10.3211 10.3211 10.4960 10.4960 11.2376 11.2376 12.2847 12.2847 13.7934 13.7934 14.1830 14.1830 15.1582 15.1582 k = 0.0000 0.0000 0.1734 ( 2725 PWs) bands (ev): 0.1306 0.1306 4.7711 4.7711 5.4164 5.4164 7.8380 7.8380 8.0488 8.0488 8.4368 8.4368 8.4877 8.4877 9.0431 9.0431 9.5595 9.5595 9.7670 9.7670 9.8720 9.8720 10.0495 10.0495 10.2689 10.2689 10.3163 10.3163 10.4870 10.4870 11.2570 11.2570 12.1662 12.1662 13.8321 13.8321 14.2290 14.2290 15.1756 15.1756 k = 0.0000 0.0000 0.1908 ( 2733 PWs) bands (ev): 0.1597 0.1597 4.7662 4.7662 5.4427 5.4427 7.7982 7.7982 8.0475 8.0475 8.4408 8.4408 8.4994 8.4994 8.9685 8.9685 9.5774 9.5774 9.7680 9.7680 9.8736 9.8736 10.0489 10.0489 10.2558 10.2558 10.3114 10.3114 10.4772 10.4772 11.2760 11.2760 12.0513 12.0513 13.8738 13.8738 14.2710 14.2710 15.1894 15.1894 k = 0.0000 0.0000 0.2081 ( 2729 PWs) bands (ev): 0.1914 0.1914 4.7610 4.7610 5.4710 5.4710 7.7560 7.7560 8.0464 8.0464 8.4457 8.4457 8.5114 8.5114 8.8904 8.8904 9.5950 9.5950 9.7692 9.7692 9.8747 9.8747 10.0483 10.0483 10.2424 10.2424 10.3067 10.3067 10.4669 10.4669 11.2945 11.2945 11.9408 11.9408 13.9184 13.9184 14.3099 14.3099 15.1932 15.1932 k = 0.0000 0.0000 0.2255 ( 2733 PWs) bands (ev): 0.2256 0.2256 4.7558 4.7558 5.5011 5.5011 7.7119 7.7119 8.0453 8.0453 8.4512 8.4512 8.5235 8.5235 8.8094 8.8094 9.6114 9.6114 9.7704 9.7704 9.8750 9.8750 10.0475 10.0475 10.2286 10.2286 10.3022 10.3022 10.4560 10.4560 11.3121 11.3121 11.8352 11.8352 13.9654 13.9654 14.3461 14.3461 15.1624 15.1624 k = 0.0000 0.0000 0.2428 ( 2737 PWs) bands (ev): 0.2623 0.2623 4.7505 4.7505 5.5328 5.5328 7.6660 7.6660 8.0444 8.0444 8.4575 8.4575 8.5356 8.5356 8.7264 8.7264 9.6264 9.6264 9.7714 9.7714 9.8742 9.8742 10.0465 10.0465 10.2149 10.2149 10.2979 10.2979 10.4447 10.4447 11.3288 11.3288 11.7353 11.7353 14.0146 14.0146 14.3804 14.3804 15.0960 15.0960 k = 0.0000 0.0000 0.2602 ( 2733 PWs) bands (ev): 0.3014 0.3014 4.7453 4.7453 5.5659 5.5659 7.6188 7.6188 8.0437 8.0437 8.4644 8.4644 8.5468 8.5468 8.6428 8.6428 9.6393 9.6393 9.7721 9.7721 9.8724 9.8724 10.0454 10.0454 10.2014 10.2014 10.2939 10.2939 10.4331 10.4331 11.3442 11.3442 11.6418 11.6418 14.0657 14.0657 14.4130 14.4130 15.0238 15.0238 k = 0.0000 0.0000 0.2775 ( 2737 PWs) bands (ev): 0.3429 0.3429 4.7402 4.7402 5.6002 5.6002 7.5707 7.5707 8.0431 8.0431 8.4709 8.4709 8.5412 8.5412 8.5757 8.5757 9.6499 9.6499 9.7721 9.7721 9.8690 9.8690 10.0439 10.0439 10.1883 10.1883 10.2903 10.2903 10.4212 10.4212 11.3576 11.3576 11.5556 11.5556 14.1182 14.1182 14.4445 14.4445 14.9542 14.9542 k = 0.0000 0.0000 0.2948 ( 2735 PWs) bands (ev): 0.3866 0.3866 4.7353 4.7353 5.6353 5.6353 7.5220 7.5220 8.0429 8.0429 8.4526 8.4526 8.4907 8.4907 8.5783 8.5783 9.6577 9.6577 9.7712 9.7712 9.8639 9.8639 10.0422 10.0422 10.1760 10.1760 10.2871 10.2871 10.4091 10.4091 11.3672 11.3672 11.4792 11.4792 14.1718 14.1718 14.4750 14.4750 14.8894 14.8894 k = 0.0000 0.0000 0.3122 ( 2735 PWs) bands (ev): 0.4325 0.4325 4.7306 4.7306 5.6708 5.6708 7.4735 7.4735 8.0428 8.0428 8.3704 8.3704 8.4951 8.4951 8.5901 8.5901 9.6626 9.6626 9.7691 9.7691 9.8568 9.8568 10.0401 10.0401 10.1647 10.1647 10.2840 10.2840 10.3971 10.3971 11.3607 11.3607 11.4253 11.4253 14.2262 14.2262 14.5048 14.5048 14.8304 14.8304 k = 0.0000 0.0000 0.3295 ( 2743 PWs) bands (ev): 0.4804 0.4804 4.7263 4.7263 5.7064 5.7064 7.4256 7.4256 8.0431 8.0431 8.2821 8.2821 8.5050 8.5050 8.6027 8.6027 9.6644 9.6644 9.7655 9.7655 9.8474 9.8474 10.0375 10.0375 10.1544 10.1544 10.2810 10.2810 10.3851 10.3851 11.3169 11.3169 11.4153 11.4153 14.2808 14.2808 14.5341 14.5341 14.7776 14.7776 k = 0.0000 0.0000 0.3469 ( 2747 PWs) bands (ev): 0.5304 0.5304 4.7223 4.7223 5.7414 5.7414 7.3791 7.3791 8.0436 8.0436 8.1930 8.1930 8.5164 8.5164 8.6154 8.6154 9.6631 9.6631 9.7602 9.7602 9.8356 9.8356 10.0346 10.0346 10.1453 10.1453 10.2779 10.2779 10.3733 10.3733 11.2636 11.2636 11.4217 11.4217 14.3353 14.3353 14.5630 14.5630 14.7317 14.7317 k = 0.0000 0.0000 0.3642 ( 2747 PWs) bands (ev): 0.5822 0.5822 4.7187 4.7187 5.7754 5.7754 7.3347 7.3347 8.0444 8.0444 8.1040 8.1040 8.5287 8.5287 8.6281 8.6281 9.6585 9.6585 9.7531 9.7531 9.8213 9.8213 10.0315 10.0315 10.1375 10.1375 10.2744 10.2744 10.3619 10.3619 11.2150 11.2150 11.4305 11.4305 14.3893 14.3893 14.5912 14.5912 14.6933 14.6933 k = 0.0000 0.0000 0.3816 ( 2747 PWs) bands (ev): 0.6357 0.6357 4.7157 4.7157 5.8077 5.8077 7.2934 7.2934 8.0138 8.0138 8.0470 8.0470 8.5419 8.5419 8.6407 8.6407 9.6507 9.6507 9.7441 9.7441 9.8046 9.8046 10.0281 10.0281 10.1306 10.1306 10.2701 10.2701 10.3507 10.3507 11.1735 11.1735 11.4393 11.4393 14.4424 14.4424 14.6178 14.6178 14.6639 14.6639 k = 0.0000 0.0000 0.3989 ( 2747 PWs) bands (ev): 0.6910 0.6910 4.7131 4.7131 5.8374 5.8374 7.2559 7.2559 7.9258 7.9258 8.0483 8.0483 8.5559 8.5559 8.6530 8.6530 9.6397 9.6397 9.7332 9.7332 9.7855 9.7855 10.0245 10.0245 10.1247 10.1247 10.2649 10.2649 10.3401 10.3401 11.1394 11.1394 11.4478 11.4478 14.4940 14.4940 14.6287 14.6287 14.6577 14.6577 k = 0.0000 0.0000 0.4163 ( 2745 PWs) bands (ev): 0.7477 0.7477 4.7112 4.7112 5.8639 5.8639 7.2234 7.2234 7.8381 7.8381 8.0505 8.0505 8.5705 8.5705 8.6651 8.6651 9.6254 9.6254 9.7208 9.7208 9.7644 9.7644 10.0209 10.0209 10.1194 10.1194 10.2584 10.2584 10.3301 10.3301 11.1128 11.1128 11.4558 11.4558 14.5437 14.5437 14.6176 14.6176 14.6813 14.6813 k = 0.0000 0.0000 0.4336 ( 2753 PWs) bands (ev): 0.8057 0.8057 4.7098 4.7098 5.8864 5.8864 7.1968 7.1968 7.7512 7.7512 8.0533 8.0533 8.5856 8.5856 8.6768 8.6768 9.6078 9.6078 9.7067 9.7067 9.7415 9.7415 10.0172 10.0172 10.1147 10.1147 10.2504 10.2504 10.3206 10.3206 11.0933 11.0933 11.4631 11.4631 14.5893 14.5893 14.6124 14.6124 14.7088 14.7088 k = 0.0000 0.0000 0.4509 ( 2753 PWs) bands (ev): 0.8650 0.8650 4.7092 4.7092 5.9041 5.9041 7.1770 7.1770 7.6654 7.6654 8.0565 8.0565 8.6014 8.6014 8.6880 8.6880 9.5872 9.5872 9.6912 9.6912 9.7175 9.7175 10.0135 10.0135 10.1103 10.1103 10.2407 10.2407 10.3119 10.3119 11.0806 11.0806 11.4699 11.4699 14.6070 14.6070 14.6398 14.6398 14.7368 14.7368 k = 0.0000 0.0000 0.4683 ( 2759 PWs) bands (ev): 0.9253 0.9253 4.7092 4.7092 5.9164 5.9164 7.1648 7.1648 7.5809 7.5809 8.0602 8.0602 8.6176 8.6176 8.6987 8.6987 9.5637 9.5637 9.6742 9.6742 9.6927 9.6927 10.0095 10.0095 10.1061 10.1061 10.2290 10.2290 10.3039 10.3039 11.0741 11.0741 11.4761 11.4761 14.6153 14.6153 14.6812 14.6812 14.7650 14.7650 k = 0.0000 0.0000 0.4856 ( 2759 PWs) bands (ev): 0.9865 0.9865 4.7099 4.7099 5.9231 5.9231 7.1607 7.1607 7.4979 7.4979 8.0645 8.0645 8.6341 8.6341 8.7087 8.7087 9.5377 9.5377 9.6553 9.6553 9.6680 9.6680 10.0052 10.0052 10.1023 10.1023 10.2153 10.2153 10.2970 10.2970 11.0735 11.0735 11.4818 11.4818 14.6301 14.6301 14.7202 14.7202 14.7931 14.7931 k = 0.0000 0.0000 0.5030 ( 2755 PWs) bands (ev): 1.0483 1.0483 4.7113 4.7113 5.9240 5.9240 7.1648 7.1648 7.4163 7.4163 8.0692 8.0692 8.6508 8.6508 8.7181 8.7181 9.5096 9.5096 9.6335 9.6335 9.6446 9.6446 10.0006 10.0006 10.0987 10.0987 10.1997 10.1997 10.2910 10.2910 11.0780 11.0780 11.4870 11.4870 14.6518 14.6518 14.7560 14.7560 14.8211 14.8211 k = 0.0000 0.0000 0.5203 ( 2747 PWs) bands (ev): 1.1106 1.1106 4.7135 4.7135 5.9196 5.9196 7.1768 7.1768 7.3366 7.3366 8.0745 8.0745 8.6674 8.6674 8.7268 8.7268 9.4799 9.4799 9.6090 9.6090 9.6227 9.6227 9.9953 9.9953 10.0953 10.0953 10.1823 10.1823 10.2861 10.2861 11.0873 11.0873 11.4917 11.4917 14.6801 14.6801 14.7886 14.7886 14.8486 14.8486 k = 0.0000 0.0000 0.5377 ( 2751 PWs) bands (ev): 1.1732 1.1732 4.7164 4.7164 5.9105 5.9105 7.1957 7.1957 7.2594 7.2594 8.0802 8.0802 8.6838 8.6838 8.7349 8.7349 9.4490 9.4490 9.5832 9.5832 9.6008 9.6008 9.9893 9.9893 10.0919 10.0919 10.1636 10.1636 10.2818 10.2818 11.1007 11.1007 11.4960 11.4960 14.7142 14.7142 14.8181 14.8181 14.8753 14.8753 k = 0.0000 0.0000 0.5550 ( 2757 PWs) bands (ev): 1.2358 1.2358 4.7200 4.7200 5.8975 5.8975 7.1795 7.1795 7.2259 7.2259 8.0864 8.0864 8.6992 8.6992 8.7425 8.7425 9.4175 9.4175 9.5570 9.5570 9.5782 9.5782 9.9825 9.9825 10.0878 10.0878 10.1448 10.1448 10.2783 10.2783 11.1177 11.1177 11.4999 11.4999 14.7535 14.7535 14.8449 14.8449 14.9007 14.9007 k = 0.0000 0.0000 0.5723 ( 2755 PWs) bands (ev): 1.2982 1.2982 4.7244 4.7244 5.8816 5.8816 7.1066 7.1066 7.2569 7.2569 8.0931 8.0931 8.7129 8.7129 8.7506 8.7506 9.3857 9.3857 9.5308 9.5308 9.5546 9.5546 9.9750 9.9750 10.0816 10.0816 10.1278 10.1278 10.2753 10.2753 11.1378 11.1378 11.5034 11.5034 14.7969 14.7969 14.8693 14.8693 14.9247 14.9247 k = 0.0000 0.0000 0.5897 ( 2755 PWs) bands (ev): 1.3602 1.3602 4.7294 4.7294 5.8639 5.8639 7.0346 7.0346 7.2941 7.2941 8.1002 8.1002 8.7232 8.7232 8.7602 8.7602 9.3540 9.3540 9.5047 9.5047 9.5299 9.5299 9.9668 9.9668 10.0706 10.0706 10.1158 10.1158 10.2726 10.2726 11.1605 11.1605 11.5066 11.5066 14.8427 14.8427 14.8916 14.8916 14.9474 14.9474 k = 0.0000 0.0000 0.6070 ( 2759 PWs) bands (ev): 1.4215 1.4215 4.7352 4.7352 5.8453 5.8453 6.9646 6.9646 7.3354 7.3354 8.1077 8.1077 8.7291 8.7291 8.7723 8.7723 9.3227 9.3227 9.4789 9.4789 9.5039 9.5039 9.9579 9.9579 10.0542 10.0542 10.1097 10.1097 10.2700 10.2700 11.1854 11.1854 11.5093 11.5093 14.8878 14.8878 14.9125 14.9125 14.9699 14.9699 k = 0.0000 0.0000 0.6244 ( 2763 PWs) bands (ev): 1.4819 1.4819 4.7416 4.7416 5.8269 5.8269 6.8968 6.8968 7.3798 7.3798 8.1156 8.1156 8.7308 8.7308 8.7861 8.7861 9.2922 9.2922 9.4535 9.4535 9.4768 9.4768 9.9484 9.9484 10.0348 10.0348 10.1077 10.1077 10.2674 10.2674 11.2118 11.2118 11.5119 11.5119 14.9226 14.9226 14.9355 14.9355 14.9961 14.9961 k = 0.0000 0.0000 0.6417 ( 2751 PWs) bands (ev): 1.5412 1.5412 4.7486 4.7486 5.8094 5.8094 6.8313 6.8313 7.4265 7.4265 8.1238 8.1238 8.7292 8.7292 8.8008 8.8008 9.2626 9.2626 9.4284 9.4284 9.4484 9.4484 9.9382 9.9382 10.0151 10.0151 10.1077 10.1077 10.2647 10.2647 11.2395 11.2395 11.5143 11.5143 14.9406 14.9406 14.9565 14.9565 15.0322 15.0322 k = 0.0000 0.0000 0.6591 ( 2747 PWs) bands (ev): 1.5990 1.5990 4.7561 4.7561 5.7936 5.7936 6.7681 6.7681 7.4746 7.4746 8.1323 8.1323 8.7246 8.7246 8.8156 8.8156 9.2342 9.2342 9.4038 9.4038 9.4190 9.4190 9.9274 9.9274 9.9964 9.9964 10.1088 10.1088 10.2617 10.2617 11.2676 11.2676 11.5164 11.5164 14.9417 14.9417 14.9647 14.9647 15.0759 15.0759 k = 0.0000 0.0000 0.6764 ( 2747 PWs) bands (ev): 1.6551 1.6551 4.7642 4.7642 5.7800 5.7800 6.7073 6.7073 7.5234 7.5234 8.1411 8.1411 8.7172 8.7172 8.8299 8.8299 9.2071 9.2071 9.3794 9.3794 9.3889 9.3889 9.9159 9.9159 9.9794 9.9794 10.1107 10.1107 10.2583 10.2583 11.2959 11.2959 11.5183 11.5183 14.8921 14.8921 14.9747 14.9747 15.0637 15.0637 k = 0.0000 0.0000 0.6938 ( 2743 PWs) bands (ev): 1.7092 1.7092 4.7728 4.7728 5.7693 5.7693 6.6490 6.6490 7.5723 7.5723 8.1501 8.1501 8.7072 8.7072 8.8435 8.8435 9.1815 9.1815 9.3535 9.3535 9.3602 9.3602 9.9039 9.9039 9.9647 9.9647 10.1129 10.1129 10.2545 10.2545 11.3236 11.3236 11.5200 11.5200 14.8066 14.8066 14.9854 14.9854 15.0560 15.0560 k = 0.0000 0.0000 0.7111 ( 2741 PWs) bands (ev): 1.7613 1.7613 4.7817 4.7817 5.7618 5.7618 6.5932 6.5932 7.6207 7.6207 8.1592 8.1592 8.6945 8.6945 8.8563 8.8563 9.1573 9.1573 9.3230 9.3230 9.3361 9.3361 9.8917 9.8917 9.9522 9.9522 10.1155 10.1155 10.2502 10.2502 11.3503 11.3503 11.5215 11.5215 14.7161 14.7161 14.9948 14.9948 15.0595 15.0595 k = 0.0000 0.0000 0.7284 ( 2737 PWs) bands (ev): 1.8110 1.8110 4.7910 4.7910 5.7577 5.7577 6.5400 6.5400 7.6681 7.6681 8.1684 8.1684 8.6793 8.6793 8.8678 8.8678 9.1347 9.1347 9.2910 9.2910 9.3141 9.3141 9.8796 9.8796 9.9419 9.9419 10.1182 10.1182 10.2453 10.2453 11.3753 11.3753 11.5229 11.5229 14.6316 14.6316 15.0030 15.0030 15.0664 15.0664 k = 0.0000 0.0000 0.7458 ( 2741 PWs) bands (ev): 1.8581 1.8581 4.8005 4.8005 5.7574 5.7574 6.4895 6.4895 7.7138 7.7138 8.1776 8.1776 8.6617 8.6617 8.8780 8.8780 9.1136 9.1136 9.2589 9.2589 9.2932 9.2932 9.8683 9.8683 9.9334 9.9334 10.1211 10.1211 10.2398 10.2398 11.3981 11.3981 11.5241 11.5241 14.5572 14.5572 15.0099 15.0099 15.0747 15.0747 k = 0.0000 0.0000 0.7631 ( 2738 PWs) bands (ev): 1.9025 1.9025 4.8102 4.8102 5.7609 5.7609 6.4416 6.4416 7.7576 7.7576 8.1867 8.1867 8.6420 8.6420 8.8865 8.8865 9.0941 9.0941 9.2272 9.2272 9.2732 9.2732 9.8581 9.8581 9.9265 9.9265 10.1240 10.1240 10.2337 10.2337 11.4182 11.4182 11.5252 11.5252 14.4946 14.4946 15.0155 15.0155 15.0838 15.0838 k = 0.0000 0.0000 0.7805 ( 2738 PWs) bands (ev): 1.9441 1.9441 4.8200 4.8200 5.7682 5.7682 6.3964 6.3964 7.7989 7.7989 8.1957 8.1957 8.6204 8.6204 8.8931 8.8931 9.0759 9.0759 9.1965 9.1965 9.2543 9.2543 9.8491 9.8491 9.9209 9.9209 10.1269 10.1269 10.2271 10.2271 11.4353 11.4353 11.5261 11.5261 14.4448 14.4448 15.0202 15.0202 15.0940 15.0940 k = 0.0000 0.0000 0.7978 ( 2746 PWs) bands (ev): 1.9828 1.9828 4.8297 4.8297 5.7792 5.7792 6.3540 6.3540 7.8372 7.8372 8.2046 8.2046 8.5973 8.5973 8.8974 8.8974 9.0590 9.0590 9.1676 9.1676 9.2363 9.2363 9.8415 9.8415 9.9165 9.9165 10.1297 10.1297 10.2199 10.2199 11.4491 11.4491 11.5269 11.5269 14.4082 14.4082 15.0239 15.0239 15.1053 15.1053 k = 0.0000 0.0000 0.8152 ( 2756 PWs) bands (ev): 2.0185 2.0185 4.8394 4.8394 5.7937 5.7937 6.3144 6.3144 7.8722 7.8722 8.2132 8.2132 8.5732 8.5732 8.8992 8.8992 9.0434 9.0434 9.1412 9.1412 9.2193 9.2193 9.8354 9.8354 9.9131 9.9131 10.1325 10.1325 10.2122 10.2122 11.4595 11.4595 11.5275 11.5275 14.3849 14.3849 15.0269 15.0269 15.1181 15.1181 k = 0.0000 0.0000 0.8325 ( 2760 PWs) bands (ev): 2.0511 2.0511 4.8488 4.8488 5.8114 5.8114 6.2776 6.2776 7.9033 7.9033 8.2214 8.2214 8.5487 8.5487 8.8982 8.8982 9.0289 9.0289 9.1179 9.1179 9.2035 9.2035 9.8305 9.8305 9.9107 9.9107 10.1351 10.1351 10.2041 10.2041 11.4666 11.4666 11.5280 11.5280 14.3743 14.3743 15.0294 15.0294 15.1329 15.1329 k = 0.0000 0.0000 0.8498 ( 2756 PWs) bands (ev): 2.0807 2.0807 4.8580 4.8580 5.8318 5.8318 6.2436 6.2436 7.9302 7.9302 8.2293 8.2293 8.5245 8.5245 8.8941 8.8941 9.0153 9.0153 9.0984 9.0984 9.1888 9.1888 9.8270 9.8270 9.9092 9.9092 10.1376 10.1376 10.1957 10.1957 11.4705 11.4705 11.5284 11.5284 14.3757 14.3757 15.0314 15.0314 15.1503 15.1503 k = 0.0000 0.0000 0.8672 ( 2756 PWs) bands (ev): 2.1074 2.1074 4.8668 4.8668 5.8544 5.8544 6.2125 6.2125 7.9524 7.9524 8.2368 8.2368 8.5014 8.5014 8.8870 8.8870 9.0026 9.0026 9.0830 9.0830 9.1751 9.1751 9.8246 9.8246 9.9086 9.9086 10.1399 10.1399 10.1872 10.1872 11.4718 11.4718 11.5286 11.5286 14.3878 14.3878 15.0331 15.0331 15.1711 15.1711 k = 0.0000 0.0000 0.8845 ( 2758 PWs) bands (ev): 2.1311 2.1311 4.8751 4.8751 5.8786 5.8786 6.1843 6.1843 7.9696 7.9696 8.2437 8.2437 8.4800 8.4800 8.8772 8.8772 8.9908 8.9908 9.0715 9.0715 9.1628 9.1628 9.8231 9.8231 9.9087 9.9087 10.1419 10.1419 10.1787 10.1787 11.4706 11.4706 11.5288 11.5288 14.4087 14.4087 15.0344 15.0344 15.1780 15.1780 k = 0.0000 0.0000 0.9019 ( 2758 PWs) bands (ev): 2.1519 2.1519 4.8828 4.8828 5.9036 5.9036 6.1590 6.1590 7.9818 7.9818 8.2500 8.2500 8.4612 8.4612 8.8656 8.8656 8.9801 8.9801 9.0633 9.0633 9.1516 9.1516 9.8224 9.8224 9.9094 9.9094 10.1435 10.1435 10.1704 10.1704 11.4677 11.4677 11.5289 11.5289 14.4364 14.4364 15.0356 15.0356 15.1559 15.1559 k = 0.0000 0.0000 0.9192 ( 2754 PWs) bands (ev): 2.1700 2.1700 4.8899 4.8899 5.9288 5.9288 6.1367 6.1367 7.9890 7.9890 8.2556 8.2556 8.4454 8.4454 8.8530 8.8530 8.9707 8.9707 9.0578 9.0578 9.1417 9.1417 9.8223 9.8223 9.9107 9.9107 10.1444 10.1444 10.1629 10.1629 11.4636 11.4636 11.5291 11.5291 14.4684 14.4684 15.0366 15.0366 15.1346 15.1346 k = 0.0000 0.0000 0.9366 ( 2750 PWs) bands (ev): 2.1854 2.1854 4.8962 4.8962 5.9531 5.9531 6.1173 6.1173 7.9917 7.9917 8.2606 8.2606 8.4329 8.4329 8.8405 8.8405 8.9625 8.9625 9.0541 9.0541 9.1330 9.1330 9.8226 9.8226 9.9123 9.9123 10.1437 10.1437 10.1571 10.1571 11.4587 11.4587 11.5292 11.5292 14.5019 14.5019 15.0374 15.0374 15.1148 15.1148 k = 0.0000 0.0000 0.9539 ( 2770 PWs) bands (ev): 2.1982 2.1982 4.9016 4.9016 5.9757 5.9757 6.1008 6.1008 7.9909 7.9909 8.2648 8.2648 8.4235 8.4235 8.8287 8.8287 8.9555 8.9555 9.0516 9.0516 9.1255 9.1255 9.8232 9.8232 9.9141 9.9141 10.1404 10.1404 10.1544 10.1544 11.4535 11.4535 11.5293 11.5293 14.5345 14.5345 15.0382 15.0382 15.0972 15.0972 k = 0.0000 0.0000 0.9713 ( 2762 PWs) bands (ev): 2.2086 2.2086 4.9062 4.9062 5.9957 5.9957 6.0873 6.0873 7.9877 7.9877 8.2682 8.2682 8.4170 8.4170 8.8183 8.8183 8.9499 8.9499 9.0500 9.0500 9.1195 9.1195 9.8239 9.8239 9.9160 9.9160 10.1355 10.1355 10.1540 10.1540 11.4487 11.4487 11.5294 11.5294 14.5637 14.5637 15.0388 15.0388 15.0822 15.0822 k = 0.0000 0.0000 0.9886 ( 2760 PWs) bands (ev): 2.2165 2.2165 4.9098 4.9098 6.0123 6.0123 6.0768 6.0768 7.9834 7.9834 8.2710 8.2710 8.4127 8.4127 8.8098 8.8098 8.9456 8.9456 9.0491 9.0491 9.1147 9.1147 9.8246 9.8246 9.9177 9.9177 10.1308 10.1308 10.1542 10.1542 11.4445 11.4445 11.5295 11.5295 14.5879 14.5879 15.0393 15.0393 15.0701 15.0701 k = 0.0000 0.0000 1.0059 ( 2760 PWs) bands (ev): 2.2222 2.2222 4.9124 4.9124 6.0248 6.0248 6.0693 6.0693 7.9793 7.9793 8.2729 8.2729 8.4101 8.4101 8.8035 8.8035 8.9425 8.9425 9.0485 9.0485 9.1113 9.1113 9.8252 9.8252 9.9191 9.9191 10.1271 10.1271 10.1545 10.1545 11.4412 11.4412 11.5295 11.5295 14.6057 14.6057 15.0397 15.0397 15.0613 15.0613 k = 0.0000 0.0000 1.0233 ( 2752 PWs) bands (ev): 2.2255 2.2255 4.9140 4.9140 6.0325 6.0325 6.0648 6.0648 7.9764 7.9764 8.2741 8.2741 8.4088 8.4088 8.7997 8.7997 8.9406 8.9406 9.0482 9.0482 9.1093 9.1093 9.8257 9.8257 9.9200 9.9200 10.1248 10.1248 10.1547 10.1547 11.4392 11.4392 11.5295 11.5295 14.6166 14.6166 15.0400 15.0400 15.0558 15.0558 k = 0.0000 0.0000 1.0406 ( 2756 PWs) bands (ev): 2.2267 2.2267 4.9145 4.9145 6.0351 6.0351 6.0633 6.0633 7.9754 7.9754 8.2745 8.2745 8.4084 8.4084 8.7984 8.7984 8.9400 8.9400 9.0481 9.0481 9.1087 9.1087 9.8258 9.8258 9.9203 9.9203 10.1240 10.1240 10.1548 10.1548 11.4385 11.4385 11.5295 11.5295 14.6202 14.6202 15.0401 15.0401 15.0540 15.0540 k = 0.0000 0.0000 1.0406 ( 2756 PWs) bands (ev): 2.2267 2.2267 4.9145 4.9145 6.0351 6.0351 6.0633 6.0633 7.9754 7.9754 8.2745 8.2745 8.4084 8.4084 8.7984 8.7984 8.9400 8.9400 9.0481 9.0481 9.1087 9.1087 9.8258 9.8258 9.9203 9.9203 10.1240 10.1240 10.1548 10.1548 11.4385 11.4385 11.5295 11.5295 14.6202 14.6202 15.0401 15.0401 15.0540 15.0540 k =-0.0083 0.0152 1.0406 ( 2756 PWs) bands (ev): 2.2269 2.2269 4.9051 4.9051 6.0363 6.0363 6.0725 6.0725 7.9727 7.9727 8.2702 8.2702 8.4123 8.4123 8.7975 8.7975 8.9405 8.9405 9.0469 9.0469 9.1088 9.1088 9.8248 9.8248 9.9226 9.9226 10.1238 10.1238 10.1579 10.1579 11.4384 11.4384 11.5313 11.5313 14.6177 14.6177 15.0319 15.0319 15.0482 15.0482 k =-0.0167 0.0304 1.0406 ( 2756 PWs) bands (ev): 2.2276 2.2276 4.8778 4.8778 6.0399 6.0399 6.0991 6.0991 7.9646 7.9646 8.2587 8.2587 8.4229 8.4229 8.7949 8.7949 8.9421 8.9421 9.0436 9.0436 9.1093 9.1093 9.8222 9.8222 9.9292 9.9292 10.1234 10.1234 10.1670 10.1670 11.4381 11.4381 11.5365 11.5365 14.6100 14.6100 15.0094 15.0094 15.0306 15.0306 k =-0.0250 0.0457 1.0406 ( 2764 PWs) bands (ev): 2.2288 2.2288 4.8348 4.8348 6.0459 6.0459 6.1408 6.1408 7.9510 7.9510 8.2432 8.2432 8.4373 8.4373 8.7905 8.7905 8.9447 8.9447 9.0384 9.0384 9.1097 9.1097 9.8181 9.8181 9.9401 9.9401 10.1228 10.1228 10.1816 10.1816 11.4376 11.4376 11.5455 11.5455 14.5972 14.5972 14.9761 14.9761 15.0023 15.0023 k =-0.0334 0.0609 1.0406 ( 2774 PWs) bands (ev): 2.2303 2.2303 4.7791 4.7791 6.0543 6.0543 6.1945 6.1945 7.9316 7.9316 8.2259 8.2259 8.4536 8.4536 8.7845 8.7845 8.9482 8.9482 9.0315 9.0315 9.1100 9.1100 9.8135 9.8135 9.9549 9.9549 10.1222 10.1222 10.2011 10.2011 11.4369 11.4369 11.5579 11.5579 14.5792 14.5792 14.9349 14.9349 14.9654 14.9654 k =-0.0417 0.0761 1.0406 ( 2774 PWs) bands (ev): 2.2323 2.2323 4.7137 4.7137 6.0651 6.0651 6.2573 6.2573 7.9066 7.9066 8.2086 8.2086 8.4707 8.4707 8.7769 8.7769 8.9526 8.9526 9.0232 9.0232 9.1100 9.1100 9.8088 9.8088 9.9737 9.9737 10.1215 10.1215 10.2250 10.2250 11.4361 11.4361 11.5740 11.5740 14.5561 14.5561 14.8883 14.8883 14.9226 14.9226 k =-0.0500 0.0913 1.0406 ( 2774 PWs) bands (ev): 2.2345 2.2345 4.6411 4.6411 6.0782 6.0782 6.3267 6.3267 7.8761 7.8761 8.1920 8.1920 8.4880 8.4880 8.7678 8.7678 8.9577 8.9577 9.0140 9.0140 9.1093 9.1093 9.8044 9.8044 9.9963 9.9963 10.1208 10.1208 10.2529 10.2529 11.4352 11.4352 11.5939 11.5939 14.5279 14.5279 14.8384 14.8384 14.8758 14.8758 k =-0.0584 0.1065 1.0406 ( 2772 PWs) bands (ev): 2.2369 2.2369 4.5631 4.5631 6.0936 6.0936 6.4005 6.4005 7.8405 7.8405 8.1765 8.1765 8.5053 8.5053 8.7573 8.7573 8.9632 8.9632 9.0045 9.0045 9.1080 9.1080 9.8007 9.8007 10.0226 10.0226 10.1200 10.1200 10.2842 10.2842 11.4342 11.4342 11.6174 11.6174 14.4946 14.4946 14.7865 14.7865 14.8266 14.8266 k =-0.0667 0.1217 1.0406 ( 2776 PWs) bands (ev): 2.2394 2.2394 4.4813 4.4813 6.1114 6.1114 6.4771 6.4771 7.8006 7.8006 8.1622 8.1622 8.5225 8.5225 8.7454 8.7454 8.9676 8.9676 8.9959 8.9959 9.1060 9.1060 9.7980 9.7980 10.0525 10.0525 10.1192 10.1192 10.3187 10.3187 11.4330 11.4330 11.6447 11.6447 14.4564 14.4564 14.7339 14.7339 14.7758 14.7758 k =-0.0750 0.1370 1.0406 ( 2776 PWs) bands (ev): 2.2419 2.2419 4.3968 4.3968 6.1315 6.1315 6.5554 6.5554 7.7570 7.7570 8.1490 8.1490 8.5396 8.5396 8.7323 8.7323 8.9668 8.9668 8.9928 8.9928 9.1033 9.1033 9.7964 9.7964 10.0858 10.0858 10.1182 10.1182 10.3561 10.3561 11.4318 11.4318 11.6760 11.6760 14.4132 14.4132 14.6813 14.6813 14.7242 14.7242 k =-0.0750 0.1370 1.0406 ( 2776 PWs) bands (ev): 2.2419 2.2419 4.3968 4.3968 6.1315 6.1315 6.5554 6.5554 7.7570 7.7570 8.1490 8.1490 8.5396 8.5396 8.7323 8.7323 8.9668 8.9668 8.9928 8.9928 9.1033 9.1033 9.7964 9.7964 10.0858 10.0858 10.1182 10.1182 10.3561 10.3561 11.4318 11.4318 11.6760 11.6760 14.4132 14.4132 14.6813 14.6813 14.7242 14.7242 k =-0.0809 0.1477 1.0283 ( 2774 PWs) bands (ev): 2.2431 2.2431 4.3360 4.3360 6.1453 6.1453 6.6116 6.6116 7.7260 7.7260 8.1395 8.1395 8.5520 8.5520 8.7230 8.7230 8.9614 8.9614 8.9958 8.9958 9.1012 9.1012 9.7961 9.7961 10.1055 10.1055 10.1232 10.1232 10.3840 10.3840 11.4314 11.4314 11.7008 11.7008 14.3785 14.3785 14.6452 14.6452 14.6882 14.6882 k =-0.0868 0.1585 1.0161 ( 2768 PWs) bands (ev): 2.2433 2.2433 4.2748 4.2748 6.1562 6.1562 6.6685 6.6685 7.6972 7.6972 8.1290 8.1290 8.5650 8.5650 8.7146 8.7146 8.9536 8.9536 9.0020 9.0020 9.0994 9.0994 9.7964 9.7964 10.1077 10.1077 10.1466 10.1466 10.4129 10.4129 11.4321 11.4321 11.7278 11.7278 14.3392 14.3392 14.6111 14.6111 14.6539 14.6539 k =-0.0927 0.1693 1.0038 ( 2766 PWs) bands (ev): 2.2427 2.2427 4.2136 4.2136 6.1638 6.1638 6.7256 6.7256 7.6715 7.6715 8.1173 8.1173 8.5787 8.5787 8.7069 8.7069 8.9444 8.9444 9.0101 9.0101 9.0978 9.0978 9.7973 9.7973 10.1057 10.1057 10.1748 10.1748 10.4427 10.4427 11.4340 11.4340 11.7574 11.7574 14.2965 14.2965 14.5790 14.5790 14.6211 14.6211 k =-0.0986 0.1801 0.9915 ( 2768 PWs) bands (ev): 2.2412 2.2412 4.1526 4.1526 6.1677 6.1677 6.7827 6.7827 7.6494 7.6494 8.1046 8.1046 8.5931 8.5931 8.7001 8.7001 8.9345 8.9345 9.0197 9.0197 9.0965 9.0965 9.7988 9.7988 10.1029 10.1029 10.2037 10.2037 10.4733 10.4733 11.4371 11.4371 11.7897 11.7897 14.2514 14.2514 14.5488 14.5488 14.5896 14.5896 k =-0.1045 0.1908 0.9792 ( 2768 PWs) bands (ev): 2.2389 2.2389 4.0921 4.0921 6.1676 6.1676 6.8395 6.8395 7.6315 7.6315 8.0909 8.0909 8.6082 8.6082 8.6940 8.6940 8.9241 8.9241 9.0305 9.0305 9.0956 9.0956 9.8008 9.8008 10.0997 10.0997 10.2325 10.2325 10.5047 10.5047 11.4417 11.4417 11.8247 11.8247 14.2051 14.2051 14.5202 14.5202 14.5593 14.5593 k =-0.1105 0.2016 0.9669 ( 2761 PWs) bands (ev): 2.2359 2.2359 4.0323 4.0323 6.1632 6.1632 6.8957 6.8957 7.6181 7.6181 8.0762 8.0762 8.6237 8.6237 8.6889 8.6889 8.9135 8.9135 9.0422 9.0422 9.0951 9.0951 9.8032 9.8032 10.0962 10.0962 10.2608 10.2608 10.5368 10.5368 11.4480 11.4480 11.8627 11.8627 14.1587 14.1587 14.4931 14.4931 14.5303 14.5303 k =-0.1164 0.2124 0.9546 ( 2765 PWs) bands (ev): 2.2322 2.2322 3.9733 3.9733 6.1544 6.1544 6.9511 6.9511 7.6096 7.6096 8.0608 8.0608 8.6391 8.6391 8.6853 8.6853 8.9030 8.9030 9.0546 9.0546 9.0953 9.0953 9.8058 9.8058 10.0922 10.0922 10.2879 10.2879 10.5695 10.5695 11.4555 11.4555 11.9036 11.9036 14.1130 14.1130 14.4669 14.4669 14.5029 14.5029 k =-0.1223 0.2232 0.9424 ( 2761 PWs) bands (ev): 2.2278 2.2278 3.9154 3.9154 6.1412 6.1412 7.0056 7.0056 7.6059 7.6059 8.0446 8.0446 8.6525 8.6525 8.6848 8.6848 8.8927 8.8927 9.0666 9.0666 9.0970 9.0970 9.8086 9.8086 10.0877 10.0877 10.3137 10.3137 10.6027 10.6027 11.4647 11.4647 11.9476 11.9476 14.0686 14.0686 14.4408 14.4408 14.4778 14.4778 k =-0.1282 0.2339 0.9301 ( 2763 PWs) bands (ev): 2.2229 2.2229 3.8587 3.8587 6.1238 6.1238 7.0590 7.0590 7.6070 7.6070 8.0278 8.0278 8.6590 8.6590 8.6920 8.6920 8.8829 8.8829 9.0761 9.0761 9.1026 9.1026 9.8114 9.8114 10.0827 10.0827 10.3377 10.3377 10.6364 10.6364 11.4751 11.4751 11.9948 11.9948 14.0259 14.0259 14.4142 14.4142 14.4559 14.4559 k =-0.1341 0.2447 0.9178 ( 2761 PWs) bands (ev): 2.2175 2.2175 3.8032 3.8032 6.1025 6.1025 7.1110 7.1110 7.6126 7.6126 8.0107 8.0107 8.6584 8.6584 8.7071 8.7071 8.8741 8.8741 9.0808 9.0808 9.1139 9.1139 9.8141 9.8141 10.0773 10.0773 10.3599 10.3599 10.6706 10.6706 11.4867 11.4867 12.0451 12.0451 13.9853 13.9853 14.3873 14.3873 14.4375 14.4375 k =-0.1400 0.2555 0.9055 ( 2761 PWs) bands (ev): 2.2117 2.2117 3.7492 3.7492 6.0777 6.0777 7.1617 7.1617 7.6223 7.6223 7.9933 7.9933 8.6549 8.6549 8.7254 8.7254 8.8666 8.8666 9.0823 9.0823 9.1293 9.1293 9.8166 9.8166 10.0711 10.0711 10.3799 10.3799 10.7051 10.7051 11.4991 11.4991 12.0985 12.0985 13.9466 13.9466 14.3606 14.3606 14.4226 14.4226 k =-0.1459 0.2662 0.8932 ( 2759 PWs) bands (ev): 2.2055 2.2055 3.6967 3.6967 6.0498 6.0498 7.2109 7.2109 7.6357 7.6357 7.9760 7.9760 8.6502 8.6502 8.7446 8.7446 8.8613 8.8613 9.0825 9.0825 9.1469 9.1469 9.8189 9.8189 10.0643 10.0643 10.3977 10.3977 10.7399 10.7399 11.5118 11.5118 12.1548 12.1548 13.9094 13.9094 14.3354 14.3354 14.4110 14.4110 k =-0.1518 0.2770 0.8809 ( 2756 PWs) bands (ev): 2.1990 2.1990 3.6458 3.6458 6.0194 6.0194 7.2584 7.2584 7.6521 7.6521 7.9588 7.9588 8.6446 8.6446 8.7633 8.7633 8.8591 8.8591 9.0820 9.0820 9.1660 9.1660 9.8208 9.8208 10.0569 10.0569 10.4134 10.4134 10.7749 10.7749 11.5243 11.5243 12.2140 12.2140 13.8729 13.8729 14.3132 14.3132 14.4025 14.4025 k =-0.1577 0.2878 0.8687 ( 2750 PWs) bands (ev): 2.1923 2.1923 3.5965 3.5965 5.9869 5.9869 7.3043 7.3043 7.6709 7.6709 7.9420 7.9420 8.6384 8.6384 8.7796 8.7796 8.8616 8.8616 9.0812 9.0812 9.1860 9.1860 9.8223 9.8223 10.0488 10.0488 10.4272 10.4272 10.8100 10.8100 11.5362 11.5362 12.2757 12.2757 13.8362 13.8362 14.2958 14.2958 14.3972 14.3972 k =-0.1636 0.2986 0.8564 ( 2746 PWs) bands (ev): 2.1853 2.1853 3.5491 3.5491 5.9529 5.9529 7.3484 7.3484 7.6914 7.6914 7.9261 7.9261 8.6315 8.6315 8.7918 8.7918 8.8708 8.8708 9.0800 9.0800 9.2069 9.2069 9.8233 9.8233 10.0399 10.0399 10.4394 10.4394 10.8452 10.8452 11.5468 11.5468 12.3398 12.3398 13.7980 13.7980 14.2849 14.2849 14.3951 14.3951 k =-0.1695 0.3093 0.8441 ( 2748 PWs) bands (ev): 2.1783 2.1783 3.5034 3.5034 5.9178 5.9178 7.3907 7.3907 7.7126 7.7126 7.9115 7.9115 8.6242 8.6242 8.7993 8.7993 8.8869 8.8869 9.0785 9.0785 9.2283 9.2283 9.8239 9.8239 10.0303 10.0303 10.4501 10.4501 10.8803 10.8803 11.5554 11.5554 12.4058 12.4058 13.7572 13.7572 14.2823 14.2823 14.3963 14.3963 k =-0.1754 0.3201 0.8318 ( 2748 PWs) bands (ev): 2.1712 2.1712 3.4596 3.4596 5.8822 5.8822 7.4311 7.4311 7.7333 7.7333 7.8991 7.8991 8.6164 8.6164 8.8038 8.8038 8.9083 8.9083 9.0768 9.0768 9.2502 9.2502 9.8240 9.8240 10.0200 10.0200 10.4598 10.4598 10.9152 10.9152 11.5617 11.5617 12.4733 12.4733 13.7130 13.7130 14.2894 14.2894 14.4011 14.4011 k =-0.1813 0.3309 0.8195 ( 2750 PWs) bands (ev): 2.1640 2.1640 3.4178 3.4178 5.8463 5.8463 7.4696 7.4696 7.7518 7.7518 7.8903 7.8903 8.6084 8.6084 8.8069 8.8069 8.9329 8.9329 9.0748 9.0748 9.2723 9.2723 9.8236 9.8236 10.0088 10.0088 10.4690 10.4690 10.9499 10.9499 11.5651 11.5651 12.5418 12.5418 13.6652 13.6652 14.3067 14.3067 14.4098 14.4098 k =-0.1872 0.3417 0.8072 ( 2746 PWs) bands (ev): 2.1569 2.1569 3.3780 3.3780 5.8107 5.8107 7.5060 7.5060 7.7654 7.7654 7.8875 7.8875 8.6004 8.6004 8.8097 8.8097 8.9594 8.9594 9.0727 9.0727 9.2945 9.2945 9.8228 9.8228 9.9969 9.9969 10.4783 10.4783 10.9841 10.9841 11.5652 11.5652 12.6108 12.6108 13.6140 13.6140 14.3342 14.3342 14.4227 14.4227 k =-0.1931 0.3524 0.7949 ( 2738 PWs) bands (ev): 2.1499 2.1499 3.3403 3.3403 5.7756 5.7756 7.5404 7.5404 7.7718 7.7718 7.8926 7.8926 8.5924 8.5924 8.8128 8.8128 8.9867 8.9867 9.0707 9.0707 9.3166 9.3166 9.8217 9.8217 9.9842 9.9842 10.4881 10.4881 11.0178 11.0178 11.5617 11.5617 12.6796 12.6796 13.5600 13.5600 14.3705 14.3705 14.4410 14.4410 k =-0.1990 0.3632 0.7827 ( 2740 PWs) bands (ev): 2.1431 2.1431 3.3046 3.3046 5.7414 5.7414 7.5727 7.5727 7.7710 7.7710 7.9055 7.9055 8.5846 8.5846 8.8163 8.8163 9.0134 9.0134 9.0697 9.0697 9.3384 9.3384 9.8202 9.8202 9.9707 9.9707 10.4990 10.4990 11.0508 11.0508 11.5544 11.5544 12.7475 12.7475 13.5040 13.5040 14.4116 14.4116 14.4664 14.4664 k =-0.2049 0.3740 0.7704 ( 2740 PWs) bands (ev): 2.1365 2.1365 3.2710 3.2710 5.7082 5.7082 7.6029 7.6029 7.7651 7.7651 7.9236 7.9236 8.5772 8.5772 8.8203 8.8203 9.0357 9.0357 9.0730 9.0730 9.3597 9.3597 9.8185 9.8185 9.9562 9.9562 10.5115 10.5115 11.0830 11.0830 11.5432 11.5432 12.8138 12.8138 13.4471 13.4471 14.4479 14.4479 14.4964 14.4964 k =-0.2108 0.3848 0.7581 ( 2737 PWs) bands (ev): 2.1301 2.1301 3.2397 3.2397 5.6765 5.6765 7.6309 7.6309 7.7567 7.7567 7.9445 7.9445 8.5703 8.5703 8.8248 8.8248 9.0452 9.0452 9.0888 9.0888 9.3805 9.3805 9.8165 9.8165 9.9408 9.9408 10.5261 10.5261 11.1142 11.1142 11.5280 11.5280 12.8779 12.8779 13.3901 13.3901 14.4627 14.4627 14.5098 14.5098 k =-0.2167 0.3955 0.7458 ( 2740 PWs) bands (ev): 2.1240 2.1240 3.2105 3.2105 5.6463 5.6463 7.6566 7.6566 7.7472 7.7472 7.9663 7.9663 8.5640 8.5640 8.8297 8.8297 9.0449 9.0449 9.1138 9.1138 9.4005 9.4005 9.8144 9.8144 9.9245 9.9245 10.5433 10.5433 11.1442 11.1442 11.5089 11.5089 12.9388 12.9388 13.3341 13.3341 14.4496 14.4496 14.5372 14.5372 k =-0.2226 0.4063 0.7335 ( 2734 PWs) bands (ev): 2.1182 2.1182 3.1836 3.1836 5.6180 5.6180 7.6799 7.6799 7.7377 7.7377 7.9881 7.9881 8.5583 8.5583 8.8351 8.8351 9.0415 9.0415 9.1410 9.1410 9.4199 9.4199 9.8122 9.8122 9.9073 9.9073 10.5636 10.5636 11.1727 11.1727 11.4859 11.4859 12.9961 12.9961 13.2799 13.2799 14.4301 14.4301 14.5736 14.5736 k =-0.2285 0.4171 0.7212 ( 2735 PWs) bands (ev): 2.1128 2.1128 3.1589 3.1589 5.5916 5.5916 7.7001 7.7001 7.7292 7.7292 8.0091 8.0091 8.5533 8.5533 8.8408 8.8408 9.0369 9.0369 9.1680 9.1680 9.4385 9.4385 9.8099 9.8099 9.8891 9.8891 10.5871 10.5871 11.1996 11.1996 11.4592 11.4592 13.0486 13.0486 13.2286 13.2286 14.4110 14.4110 14.6144 14.6144 k =-0.2344 0.4278 0.7090 ( 2733 PWs) bands (ev): 2.1078 2.1078 3.1365 3.1365 5.5672 5.5672 7.7114 7.7114 7.7280 7.7280 8.0291 8.0291 8.5490 8.5490 8.8468 8.8468 9.0316 9.0316 9.1942 9.1942 9.4566 9.4566 9.8076 9.8076 9.8701 9.8701 10.6140 10.6140 11.2246 11.2246 11.4292 11.4292 13.0945 13.0945 13.1825 13.1825 14.3933 14.3933 14.6586 14.6586 k =-0.2403 0.4386 0.6967 ( 2733 PWs) bands (ev): 2.1033 2.1033 3.1164 3.1164 5.5451 5.5451 7.7070 7.7070 7.7410 7.7410 8.0476 8.0476 8.5453 8.5453 8.8529 8.8529 9.0260 9.0260 9.2187 9.2187 9.4744 9.4744 9.8052 9.8052 9.8504 9.8504 10.6443 10.6443 11.2473 11.2473 11.3961 11.3961 13.1148 13.1148 13.1608 13.1608 14.3775 14.3775 14.7052 14.7052 k =-0.2462 0.4494 0.6844 ( 2731 PWs) bands (ev): 2.0992 2.0992 3.0986 3.0986 5.5254 5.5254 7.7001 7.7001 7.7552 7.7552 8.0644 8.0644 8.5423 8.5423 8.8592 8.8592 9.0201 9.0201 9.2413 9.2413 9.4921 9.4921 9.8023 9.8023 9.8305 9.8305 10.6780 10.6780 11.2669 11.2669 11.3609 11.3609 13.0849 13.0849 13.1883 13.1883 14.3635 14.3635 14.7532 14.7532 k =-0.2521 0.4602 0.6721 ( 2733 PWs) bands (ev): 2.0956 2.0956 3.0831 3.0831 5.5081 5.5081 7.6936 7.6936 7.7677 7.7677 8.0794 8.0794 8.5398 8.5398 8.8654 8.8654 9.0142 9.0142 9.2614 9.2614 9.5100 9.5100 9.7971 9.7971 9.8126 9.8126 10.7146 10.7146 11.2800 11.2800 11.3275 11.3275 13.0503 13.0503 13.2200 13.2200 14.3514 14.3514 14.8012 14.8012 k =-0.2580 0.4709 0.6598 ( 2731 PWs) bands (ev): 2.0925 2.0925 3.0700 3.0700 5.4933 5.4933 7.6879 7.6879 7.7784 7.7784 8.0923 8.0923 8.5379 8.5379 8.8713 8.8713 9.0085 9.0085 9.2787 9.2787 9.5282 9.5282 9.7823 9.7823 9.8040 9.8040 10.7535 10.7535 11.2667 11.2667 11.3158 11.3158 13.0195 13.0195 13.2476 13.2476 14.3413 14.3413 14.8474 14.8474 k =-0.2639 0.4817 0.6475 ( 2731 PWs) bands (ev): 2.0899 2.0899 3.0593 3.0593 5.4811 5.4811 7.6831 7.6831 7.7871 7.7871 8.1030 8.1030 8.5365 8.5365 8.8768 8.8768 9.0032 9.0032 9.2929 9.2929 9.5467 9.5467 9.7621 9.7621 9.8011 9.8011 10.7941 10.7941 11.2296 11.2296 11.3241 11.3241 12.9936 12.9936 13.2703 13.2703 14.3330 14.3330 14.8900 14.8900 k =-0.2698 0.4925 0.6353 ( 2730 PWs) bands (ev): 2.0879 2.0879 3.0510 3.0510 5.4716 5.4716 7.6794 7.6794 7.7938 7.7938 8.1115 8.1115 8.5354 8.5354 8.8816 8.8816 8.9985 8.9985 9.3039 9.3039 9.5650 9.5650 9.7417 9.7417 9.7995 9.7995 10.8348 10.8348 11.1890 11.1890 11.3333 11.3333 12.9732 12.9732 13.2880 13.2880 14.3265 14.3265 14.9267 14.9267 k =-0.2757 0.5033 0.6230 ( 2730 PWs) bands (ev): 2.0865 2.0865 3.0450 3.0450 5.4648 5.4648 7.6767 7.6767 7.7986 7.7986 8.1176 8.1176 8.5346 8.5346 8.8853 8.8853 8.9949 8.9949 9.3117 9.3117 9.5819 9.5819 9.7231 9.7231 9.7985 9.7985 10.8730 10.8730 11.1504 11.1504 11.3405 11.3405 12.9585 12.9585 13.3006 13.3006 14.3219 14.3219 14.9553 14.9553 k =-0.2816 0.5140 0.6107 ( 2730 PWs) bands (ev): 2.0856 2.0856 3.0414 3.0414 5.4606 5.4606 7.6750 7.6750 7.8015 7.8015 8.1213 8.1213 8.5341 8.5341 8.8876 8.8876 8.9927 8.9927 9.3163 9.3163 9.5949 9.5949 9.7091 9.7091 9.7979 9.7979 10.9034 10.9034 11.1198 11.1198 11.3449 11.3449 12.9496 12.9496 13.3081 13.3081 14.3192 14.3192 14.9735 14.9735 k =-0.2875 0.5248 0.5984 ( 2732 PWs) bands (ev): 2.0853 2.0853 3.0402 3.0402 5.4593 5.4593 7.6745 7.6745 7.8025 7.8025 8.1225 8.1225 8.5339 8.5339 8.8883 8.8883 8.9920 8.9920 9.3178 9.3178 9.5998 9.5998 9.7038 9.7038 9.7976 9.7976 10.9158 10.9158 11.1074 11.1074 11.3463 11.3463 12.9466 12.9466 13.3105 13.3105 14.3183 14.3183 14.9798 14.9798 k =-0.2875 0.5248 0.5984 ( 2732 PWs) bands (ev): 2.0853 2.0853 3.0402 3.0402 5.4593 5.4593 7.6745 7.6745 7.8025 7.8025 8.1225 8.1225 8.5339 8.5339 8.8883 8.8883 8.9920 8.9920 9.3178 9.3178 9.5998 9.5998 9.7038 9.7038 9.7976 9.7976 10.9158 10.9158 11.1074 11.1074 11.3463 11.3463 12.9466 12.9466 13.3105 13.3105 14.3183 14.3183 14.9798 14.9798 k =-0.2817 0.5141 0.5862 ( 2728 PWs) bands (ev): 2.0732 2.0732 3.1066 3.1066 5.4374 5.4374 7.6529 7.6529 7.8100 7.8100 8.0979 8.0979 8.5579 8.5579 8.8851 8.8851 9.0218 9.0218 9.3170 9.3170 9.5794 9.5794 9.6804 9.6804 9.7779 9.7779 10.9055 10.9055 11.0461 11.0461 11.2895 11.2895 13.0295 13.0295 13.2719 13.2719 14.3996 14.3996 14.9351 14.9351 k =-0.2758 0.5034 0.5740 ( 2724 PWs) bands (ev): 2.0551 2.0551 3.1735 3.1735 5.4238 5.4238 7.6269 7.6269 7.8187 7.8187 8.0748 8.0748 8.5820 8.5820 8.8801 8.8801 9.0523 9.0523 9.3173 9.3173 9.5553 9.5553 9.6632 9.6632 9.7605 9.7605 10.8963 10.8963 10.9896 10.9896 11.2339 11.2339 13.1094 13.1094 13.2326 13.2326 14.4755 14.4755 14.8935 14.8935 k =-0.2699 0.4927 0.5618 ( 2724 PWs) bands (ev): 2.0311 2.0311 3.2406 3.2406 5.4186 5.4186 7.5964 7.5964 7.8288 7.8288 8.0533 8.0533 8.6060 8.6060 8.8734 8.8734 9.0832 9.0832 9.3188 9.3188 9.5277 9.5277 9.6526 9.6526 9.7455 9.7455 10.8859 10.8859 10.9399 10.9399 11.1794 11.1794 13.1591 13.1591 13.2199 13.2199 14.5442 14.5442 14.8552 14.8552 k =-0.2640 0.4820 0.5496 ( 2724 PWs) bands (ev): 2.0013 2.0013 3.3080 3.3080 5.4215 5.4215 7.5617 7.5617 7.8402 7.8402 8.0332 8.0332 8.6300 8.6300 8.8651 8.8651 9.1145 9.1145 9.3214 9.3214 9.4974 9.4974 9.6481 9.6481 9.7331 9.7331 10.8644 10.8644 10.9067 10.9067 11.1262 11.1262 13.1255 13.1255 13.2864 13.2864 14.6034 14.6034 14.8205 14.8205 k =-0.2582 0.4713 0.5373 ( 2728 PWs) bands (ev): 1.9659 1.9659 3.3753 3.3753 5.4323 5.4323 7.5229 7.5229 7.8530 7.8530 8.0146 8.0146 8.6538 8.6538 8.8552 8.8552 9.1458 9.1458 9.3251 9.3251 9.4656 9.4656 9.6485 9.6485 9.7235 9.7235 10.8259 10.8259 10.8957 10.8957 11.0742 11.0742 13.0766 13.0766 13.3640 13.3640 14.6506 14.6506 14.7904 14.7904 k =-0.2523 0.4605 0.5251 ( 2728 PWs) bands (ev): 1.9255 1.9255 3.4425 3.4425 5.4504 5.4504 7.4805 7.4805 7.8672 7.8672 7.9976 7.9976 8.6775 8.6775 8.8439 8.8439 9.1770 9.1770 9.3300 9.3300 9.4334 9.4334 9.6533 9.6533 9.7166 9.7166 10.7841 10.7841 10.8929 10.8929 11.0235 11.0235 13.0240 13.0240 13.4408 13.4408 14.6814 14.6814 14.7675 14.7675 k =-0.2464 0.4498 0.5129 ( 2736 PWs) bands (ev): 1.8802 1.8802 3.5094 3.5094 5.4755 5.4755 7.4348 7.4348 7.8827 7.8827 7.9820 7.9820 8.7007 8.7007 8.8316 8.8316 9.2076 9.2076 9.3354 9.3354 9.4022 9.4022 9.6614 9.6614 9.7126 9.7126 10.7436 10.7436 10.8934 10.8934 10.9742 10.9742 12.9690 12.9690 13.5150 13.5150 14.6898 14.6898 14.7570 14.7570 k =-0.2406 0.4391 0.5007 ( 2736 PWs) bands (ev): 1.8307 1.8307 3.5759 3.5759 5.5067 5.5067 7.3865 7.3865 7.8995 7.8995 7.9682 7.9682 8.7227 8.7227 8.8190 8.8190 9.2367 9.2367 9.3375 9.3375 9.3773 9.3773 9.6724 9.6724 9.7118 9.7118 10.7052 10.7052 10.8950 10.8950 10.9276 10.9276 12.9122 12.9122 13.5855 13.5855 14.6794 14.6794 14.7550 14.7550 k =-0.2347 0.4284 0.4885 ( 2742 PWs) bands (ev): 1.7773 1.7773 3.6417 3.6417 5.5434 5.5434 7.3361 7.3361 7.9170 7.9170 7.9566 7.9566 8.7417 8.7417 8.8084 8.8084 9.2614 9.2614 9.3250 9.3250 9.3728 9.3728 9.6852 9.6852 9.7146 9.7146 10.6689 10.6689 10.8744 10.8744 10.9069 10.9069 12.8538 12.8538 13.6509 13.6509 14.6629 14.6629 14.7500 14.7500 k =-0.2288 0.4177 0.4763 ( 2744 PWs) bands (ev): 1.7207 1.7207 3.7068 3.7068 5.5848 5.5848 7.2844 7.2844 7.9311 7.9311 7.9514 7.9514 8.7514 8.7514 8.8060 8.8060 9.2680 9.2680 9.3161 9.3161 9.3845 9.3845 9.6980 9.6980 9.7222 9.7222 10.6346 10.6346 10.8303 10.8303 10.9132 10.9132 12.7943 12.7943 13.7098 13.7098 14.6464 14.6464 14.7381 14.7381 k =-0.2230 0.4070 0.4641 ( 2744 PWs) bands (ev): 1.6613 1.6613 3.7709 3.7709 5.6300 5.6300 7.2321 7.2321 7.9291 7.9291 7.9653 7.9653 8.7463 8.7463 8.8175 8.8175 9.2462 9.2462 9.3302 9.3302 9.4033 9.4033 9.7093 9.7093 9.7358 9.7358 10.6022 10.6022 10.7860 10.7860 10.9233 10.9233 12.7340 12.7340 13.7603 13.7603 14.6319 14.6319 14.7207 14.7207 k =-0.2171 0.3963 0.4519 ( 2736 PWs) bands (ev): 1.5995 1.5995 3.8339 3.8339 5.6779 5.6779 7.1800 7.1800 7.9218 7.9218 7.9874 7.9874 8.7328 8.7328 8.8370 8.8370 9.2162 9.2162 9.3494 9.3494 9.4271 9.4271 9.7197 9.7197 9.7540 9.7540 10.5716 10.5716 10.7428 10.7428 10.9360 10.9360 12.6730 12.6730 13.8001 13.8001 14.6201 14.6201 14.7013 14.7013 k =-0.2112 0.3856 0.4396 ( 2740 PWs) bands (ev): 1.5359 1.5359 3.8956 3.8956 5.7276 5.7276 7.1293 7.1293 7.9148 7.9148 8.0123 8.0123 8.7162 8.7162 8.8591 8.8591 9.1847 9.1847 9.3682 9.3682 9.4545 9.4545 9.7307 9.7307 9.7749 9.7749 10.5427 10.5427 10.7009 10.7009 10.9512 10.9512 12.6116 12.6116 13.8268 13.8268 14.6112 14.6112 14.6838 14.6838 k =-0.2054 0.3749 0.4274 ( 2740 PWs) bands (ev): 1.4710 1.4710 3.9559 3.9559 5.7776 5.7776 7.0808 7.0808 7.9088 7.9088 8.0391 8.0391 8.6985 8.6985 8.8820 8.8820 9.1530 9.1530 9.3865 9.3865 9.4843 9.4843 9.7429 9.7429 9.7973 9.7973 10.5153 10.5153 10.6604 10.6604 10.9689 10.9689 12.5499 12.5499 13.8382 13.8382 14.6052 14.6052 14.6726 14.6726 k =-0.1995 0.3641 0.4152 ( 2736 PWs) bands (ev): 1.4050 1.4050 4.0145 4.0145 5.8266 5.8266 7.0361 7.0361 7.9038 7.9038 8.0678 8.0678 8.6804 8.6804 8.9051 8.9051 9.1218 9.1218 9.4048 9.4048 9.5156 9.5156 9.7565 9.7565 9.8205 9.8205 10.4895 10.4895 10.6213 10.6213 10.9891 10.9891 12.4884 12.4884 13.8333 13.8333 14.6015 14.6015 14.6708 14.6708 k =-0.1936 0.3534 0.4030 ( 2738 PWs) bands (ev): 1.3383 1.3383 4.0715 4.0715 5.8728 5.8728 6.9967 6.9967 7.8999 7.8999 8.0984 8.0984 8.6624 8.6624 8.9277 8.9277 9.0913 9.0913 9.4235 9.4235 9.5478 9.5478 9.7714 9.7714 9.8441 9.8441 10.4653 10.4653 10.5837 10.5837 11.0119 11.0119 12.4269 12.4269 13.8126 13.8126 14.5997 14.5997 14.6801 14.6801 k =-0.1878 0.3427 0.3908 ( 2742 PWs) bands (ev): 1.2714 1.2714 4.1264 4.1264 5.9143 5.9143 6.9643 6.9643 7.8971 7.8971 8.1308 8.1308 8.6447 8.6447 8.9490 8.9490 9.0626 9.0626 9.4427 9.4427 9.5804 9.5804 9.7874 9.7874 9.8678 9.8678 10.4426 10.4426 10.5477 10.5477 11.0373 11.0373 12.3659 12.3659 13.7784 13.7784 14.5999 14.5999 14.6992 14.6992 k =-0.1819 0.3320 0.3786 ( 2740 PWs) bands (ev): 1.2045 1.2045 4.1794 4.1794 5.9490 5.9490 6.9408 6.9408 7.8952 7.8952 8.1651 8.1651 8.6276 8.6276 8.9659 8.9659 9.0388 9.0388 9.4625 9.4625 9.6131 9.6131 9.8043 9.8043 9.8911 9.8911 10.4215 10.4215 10.5135 10.5135 11.0654 11.0654 12.3053 12.3053 13.7336 13.7336 14.6028 14.6028 14.7258 14.7258 k =-0.1760 0.3213 0.3664 ( 2732 PWs) bands (ev): 1.1378 1.1378 4.2302 4.2302 5.9748 5.9748 6.9282 6.9282 7.8944 7.8944 8.2011 8.2011 8.6112 8.6112 8.9682 8.9682 9.0298 9.0298 9.4830 9.4830 9.6460 9.6460 9.8218 9.8218 9.9136 9.9136 10.4022 10.4022 10.4811 10.4811 11.0963 11.0963 12.2453 12.2453 13.6813 13.6813 14.6086 14.6086 14.7575 14.7575 k =-0.1702 0.3106 0.3542 ( 2736 PWs) bands (ev): 1.0718 1.0718 4.2788 4.2788 5.9902 5.9902 6.9278 6.9278 7.8945 7.8945 8.2389 8.2389 8.5957 8.5957 8.9507 8.9507 9.0410 9.0410 9.5041 9.5041 9.6787 9.6787 9.8398 9.8398 9.9349 9.9349 10.3847 10.3847 10.4508 10.4508 11.1299 11.1299 12.1860 12.1860 13.6244 13.6244 14.6176 14.6176 14.7921 14.7921 k =-0.1643 0.2999 0.3419 ( 2732 PWs) bands (ev): 1.0065 1.0065 4.3250 4.3250 5.9944 5.9944 6.9402 6.9402 7.8955 7.8955 8.2783 8.2783 8.5813 8.5813 8.9255 8.9255 9.0602 9.0602 9.5257 9.5257 9.7113 9.7113 9.8579 9.8579 9.9548 9.9548 10.3691 10.3691 10.4229 10.4229 11.1664 11.1664 12.1276 12.1276 13.5654 13.5654 14.6297 14.6297 14.8280 14.8280 k =-0.1584 0.2892 0.3297 ( 2728 PWs) bands (ev): 0.9422 0.9422 4.3687 4.3687 5.9877 5.9877 6.9647 6.9647 7.8973 7.8973 8.3191 8.3191 8.5683 8.5683 8.8984 8.8984 9.0816 9.0816 9.5476 9.5476 9.7435 9.7435 9.8756 9.8756 9.9730 9.9730 10.3553 10.3553 10.3979 10.3979 11.2058 11.2058 12.0700 12.0700 13.5060 13.5060 14.6451 14.6451 14.8640 14.8640 k =-0.1526 0.2785 0.3175 ( 2728 PWs) bands (ev): 0.8790 0.8790 4.4101 4.4101 5.9714 5.9714 7.0001 7.0001 7.8999 7.8999 8.3608 8.3608 8.5571 8.5571 8.8710 8.8710 9.1035 9.1035 9.5697 9.5697 9.7754 9.7754 9.8926 9.8926 9.9889 9.9889 10.3429 10.3429 10.3769 10.3769 11.2481 11.2481 12.0135 12.0135 13.4479 13.4479 14.6637 14.6637 14.8992 14.8992 k =-0.1467 0.2678 0.3053 ( 2728 PWs) bands (ev): 0.8172 0.8172 4.4489 4.4489 5.9472 5.9472 7.0443 7.0443 7.9032 7.9032 8.4021 8.4021 8.5490 8.5490 8.8438 8.8438 9.1255 9.1255 9.5918 9.5918 9.8068 9.8068 9.9084 9.9084 10.0024 10.0024 10.3306 10.3306 10.3616 10.3616 11.2933 11.2933 11.9580 11.9580 13.3923 13.3923 14.6857 14.6857 14.9329 14.9329 k =-0.1408 0.2570 0.2931 ( 2716 PWs) bands (ev): 0.7569 0.7569 4.4852 4.4852 5.9171 5.9171 7.0952 7.0952 7.9072 7.9072 8.4400 8.4400 8.5470 8.5470 8.8170 8.8170 9.1473 9.1473 9.6137 9.6137 9.8377 9.8377 9.9225 9.9225 10.0136 10.0136 10.3174 10.3174 10.3533 10.3533 11.3416 11.3416 11.9037 11.9037 13.3403 13.3403 14.7110 14.7110 14.9647 14.9647 k =-0.1350 0.2463 0.2809 ( 2718 PWs) bands (ev): 0.6983 0.6983 4.5189 4.5189 5.8825 5.8825 7.1511 7.1511 7.9118 7.9118 8.4666 8.4666 8.5586 8.5586 8.7907 8.7907 9.1688 9.1688 9.6351 9.6351 9.8675 9.8675 9.9346 9.9346 10.0225 10.0225 10.3046 10.3046 10.3512 10.3512 11.3928 11.3928 11.8506 11.8506 13.2927 13.2927 14.7398 14.7398 14.9944 14.9944 k =-0.1291 0.2356 0.2687 ( 2720 PWs) bands (ev): 0.6414 0.6414 4.5503 4.5503 5.8451 5.8451 7.2102 7.2102 7.9170 7.9170 8.4763 8.4763 8.5894 8.5894 8.7650 8.7650 9.1898 9.1898 9.6557 9.6557 9.8956 9.8956 9.9449 9.9449 10.0293 10.0293 10.2938 10.2938 10.3536 10.3536 11.4471 11.4471 11.7987 11.7987 13.2502 13.2502 14.7721 14.7721 15.0216 15.0216 k =-0.1232 0.2249 0.2565 ( 2720 PWs) bands (ev): 0.5864 0.5864 4.5792 4.5792 5.8058 5.8058 7.2711 7.2711 7.9227 7.9227 8.4757 8.4757 8.6323 8.6323 8.7402 8.7402 9.2104 9.2104 9.6752 9.6752 9.9195 9.9195 9.9558 9.9558 10.0346 10.0346 10.2860 10.2860 10.3594 10.3594 11.5044 11.5044 11.7482 11.7482 13.2136 13.2136 14.8078 14.8078 15.0463 15.0463 k =-0.1174 0.2142 0.2442 ( 2728 PWs) bands (ev): 0.5334 0.5334 4.6057 4.6057 5.7657 5.7657 7.3329 7.3329 7.9289 7.9289 8.4715 8.4715 8.6780 8.6780 8.7187 8.7187 9.2303 9.2303 9.6931 9.6931 9.9334 9.9334 9.9729 9.9729 10.0384 10.0384 10.2816 10.2816 10.3678 10.3678 11.5647 11.5647 11.6992 11.6992 13.1833 13.1833 14.8471 14.8471 15.0686 15.0686 k =-0.1115 0.2035 0.2320 ( 2736 PWs) bands (ev): 0.4825 0.4825 4.6299 4.6299 5.7254 5.7254 7.3946 7.3946 7.9356 7.9356 8.4663 8.4663 8.6858 8.6858 8.7386 8.7386 9.2497 9.2497 9.7092 9.7092 9.9375 9.9375 9.9961 9.9961 10.0413 10.0413 10.2806 10.2806 10.3780 10.3780 11.6255 11.6255 11.6541 11.6541 13.1598 13.1598 14.8899 14.8899 15.0884 15.0884 k =-0.1056 0.1928 0.2198 ( 2736 PWs) bands (ev): 0.4337 0.4337 4.6520 4.6520 5.6855 5.6855 7.4554 7.4554 7.9426 7.9426 8.4610 8.4610 8.6644 8.6644 8.7897 8.7897 9.2684 9.2684 9.7232 9.7232 9.9369 9.9369 10.0197 10.0197 10.0451 10.0451 10.2827 10.2827 10.3895 10.3895 11.6034 11.6034 11.6965 11.6965 13.1434 13.1434 14.9360 14.9360 15.1060 15.1060 k =-0.0998 0.1821 0.2076 ( 2740 PWs) bands (ev): 0.3872 0.3872 4.6720 4.6720 5.6463 5.6463 7.5149 7.5149 7.9500 7.9500 8.4559 8.4559 8.6421 8.6421 8.8434 8.8434 9.2864 9.2864 9.7348 9.7348 9.9339 9.9339 10.0337 10.0337 10.0580 10.0580 10.2872 10.2872 10.4018 10.4018 11.5589 11.5589 11.7658 11.7658 13.1343 13.1343 14.9847 14.9847 15.1221 15.1221 k =-0.0939 0.1714 0.1954 ( 2736 PWs) bands (ev): 0.3430 0.3430 4.6900 4.6900 5.6083 5.6083 7.5725 7.5725 7.9577 7.9577 8.4512 8.4512 8.6202 8.6202 8.8977 8.8977 9.3036 9.3036 9.7438 9.7438 9.9296 9.9296 10.0367 10.0367 10.0814 10.0814 10.2935 10.2935 10.4146 10.4146 11.5158 11.5158 11.8385 11.8385 13.1327 13.1327 15.0346 15.0346 15.1383 15.1383 k =-0.0880 0.1607 0.1832 ( 2734 PWs) bands (ev): 0.3012 0.3012 4.7062 4.7062 5.5717 5.5717 7.6278 7.6278 7.9656 7.9656 8.4469 8.4469 8.5989 8.5989 8.9520 8.9520 9.3199 9.3199 9.7504 9.7504 9.9246 9.9246 10.0375 10.0375 10.1065 10.1065 10.3009 10.3009 10.4274 10.4274 11.4742 11.4742 11.9144 11.9144 13.1385 13.1385 15.0802 15.0802 15.1598 15.1598 k =-0.0821 0.1499 0.1710 ( 2732 PWs) bands (ev): 0.2619 0.2619 4.7206 4.7206 5.5368 5.5368 7.6805 7.6805 7.9737 7.9737 8.4431 8.4431 8.5783 8.5783 9.0059 9.0059 9.3354 9.3354 9.7547 9.7547 9.9189 9.9189 10.0382 10.0382 10.1315 10.1315 10.3087 10.3087 10.4401 10.4401 11.4342 11.4342 11.9933 11.9933 13.1517 13.1517 15.1105 15.1105 15.1969 15.1969 k =-0.0763 0.1392 0.1588 ( 2738 PWs) bands (ev): 0.2250 0.2250 4.7334 4.7334 5.5037 5.5037 7.7303 7.7303 7.9820 7.9820 8.4397 8.4397 8.5584 8.5584 9.0588 9.0588 9.3500 9.3500 9.7572 9.7572 9.9128 9.9128 10.0391 10.0391 10.1560 10.1560 10.3164 10.3164 10.4523 10.4523 11.3960 11.3960 12.0753 12.0753 13.1719 13.1719 15.1240 15.1240 15.1766 15.1766 k =-0.0704 0.1285 0.1465 ( 2734 PWs) bands (ev): 0.1907 0.1907 4.7446 4.7446 5.4726 5.4726 7.7769 7.7769 7.9903 7.9903 8.4367 8.4367 8.5396 8.5396 9.1102 9.1102 9.3637 9.3637 9.7584 9.7584 9.9064 9.9064 10.0405 10.0405 10.1796 10.1796 10.3237 10.3237 10.4641 10.4641 11.3595 11.3595 12.1602 12.1602 13.1987 13.1987 15.0364 15.0364 15.1288 15.1288 k =-0.0645 0.1178 0.1343 ( 2732 PWs) bands (ev): 0.1590 0.1590 4.7545 4.7545 5.4436 5.4436 7.8202 7.8202 7.9987 7.9987 8.4341 8.4341 8.5216 8.5216 9.1597 9.1597 9.3764 9.3764 9.7588 9.7588 9.8997 9.8997 10.0423 10.0423 10.2024 10.2024 10.3302 10.3302 10.4752 10.4752 11.3251 11.3251 12.2480 12.2480 13.2314 13.2314 14.8954 14.8954 15.1287 15.1287 k =-0.0587 0.1071 0.1221 ( 2736 PWs) bands (ev): 0.1299 0.1299 4.7632 4.7632 5.4168 5.4168 7.8600 7.8600 8.0071 8.0071 8.4318 8.4318 8.5046 8.5046 9.2067 9.2067 9.3881 9.3881 9.7590 9.7590 9.8928 9.8928 10.0441 10.0441 10.2240 10.2240 10.3358 10.3358 10.4855 10.4855 11.2926 11.2926 12.3385 12.3385 13.2694 13.2694 14.7557 14.7557 15.1251 15.1251 k =-0.0528 0.0964 0.1099 ( 2722 PWs) bands (ev): 0.1035 0.1035 4.7706 4.7706 5.3923 5.3923 7.8961 7.8961 8.0153 8.0153 8.4299 8.4299 8.4887 8.4887 9.2507 9.2507 9.3989 9.3989 9.7593 9.7593 9.8860 9.8860 10.0460 10.0460 10.2444 10.2444 10.3402 10.3402 10.4951 10.4951 11.2625 11.2625 12.4318 12.4318 13.3115 13.3115 14.6179 14.6179 15.1187 15.1187 k =-0.0469 0.0857 0.0977 ( 2718 PWs) bands (ev): 0.0798 0.0798 4.7770 4.7770 5.3703 5.3703 7.9283 7.9283 8.0235 8.0235 8.4282 8.4282 8.4740 8.4740 9.2909 9.2909 9.4089 9.4089 9.7602 9.7602 9.8793 9.8793 10.0477 10.0477 10.2634 10.2634 10.3436 10.3436 10.5039 10.5039 11.2346 11.2346 12.5276 12.5276 13.3566 13.3566 14.4819 14.4819 15.1097 15.1097 k =-0.0411 0.0750 0.0855 ( 2718 PWs) bands (ev): 0.0588 0.0588 4.7825 4.7825 5.3507 5.3507 7.9566 7.9566 8.0314 8.0314 8.4268 8.4268 8.4606 8.4606 9.3268 9.3268 9.4180 9.4180 9.7620 9.7620 9.8728 9.8728 10.0491 10.0491 10.2808 10.2808 10.3460 10.3460 10.5117 10.5117 11.2092 11.2092 12.6258 12.6258 13.4033 13.4033 14.3483 14.3483 15.0986 15.0986 k =-0.0352 0.0643 0.0733 ( 2722 PWs) bands (ev): 0.0405 0.0405 4.7870 4.7870 5.3336 5.3336 7.9807 7.9807 8.0392 8.0392 8.4254 8.4254 8.4487 8.4487 9.3576 9.3576 9.4267 9.4267 9.7648 9.7648 9.8667 9.8667 10.0502 10.0502 10.2963 10.2963 10.3474 10.3474 10.5185 10.5185 11.1866 11.1866 12.7259 12.7259 13.4499 13.4499 14.2173 14.2173 15.0859 15.0859 k =-0.0293 0.0536 0.0611 ( 2722 PWs) bands (ev): 0.0251 0.0251 4.7907 4.7907 5.3190 5.3190 8.0005 8.0005 8.0468 8.0468 8.4240 8.4240 8.4387 8.4387 9.3826 9.3826 9.4351 9.4351 9.7684 9.7684 9.8610 9.8610 10.0511 10.0511 10.3097 10.3097 10.3483 10.3483 10.5244 10.5244 11.1669 11.1669 12.8276 12.8276 13.4945 13.4945 14.0895 14.0895 15.0723 15.0723 k =-0.0235 0.0428 0.0488 ( 2722 PWs) bands (ev): 0.0124 0.0124 4.7936 4.7936 5.3071 5.3071 8.0158 8.0158 8.0542 8.0542 8.4220 8.4220 8.4311 8.4311 9.4013 9.4013 9.4437 9.4437 9.7728 9.7728 9.8558 9.8558 10.0516 10.0516 10.3205 10.3205 10.3489 10.3489 10.5292 10.5292 11.1504 11.1504 12.9298 12.9298 13.5351 13.5351 13.9659 13.9659 15.0586 15.0586 k =-0.0176 0.0321 0.0366 ( 2726 PWs) bands (ev): 0.0025 0.0025 4.7958 4.7958 5.2978 5.2978 8.0268 8.0268 8.0611 8.0611 8.4185 8.4185 8.4270 8.4270 9.4137 9.4137 9.4523 9.4523 9.7774 9.7774 9.8513 9.8513 10.0520 10.0520 10.3284 10.3284 10.3499 10.3499 10.5330 10.5330 11.1372 11.1372 13.0308 13.0308 13.5695 13.5695 13.8485 13.8485 15.0462 15.0462 k =-0.0117 0.0214 0.0244 ( 2733 PWs) bands (ev): -0.0046 -0.0046 4.7974 4.7974 5.2911 5.2911 8.0339 8.0339 8.0668 8.0668 8.4144 8.4144 8.4255 8.4255 9.4211 9.4211 9.4597 9.4597 9.7815 9.7815 9.8478 9.8478 10.0522 10.0522 10.3331 10.3331 10.3513 10.3513 10.5357 10.5357 11.1277 11.1277 13.1262 13.1262 13.5952 13.5952 13.7420 13.7420 15.0360 15.0360 k =-0.0059 0.0107 0.0122 ( 2741 PWs) bands (ev): -0.0088 -0.0088 4.7983 4.7983 5.2871 5.2871 8.0380 8.0380 8.0705 8.0705 8.4116 8.4116 8.4249 8.4249 9.4250 9.4250 9.4646 9.4646 9.7844 9.7844 9.8454 9.8454 10.0522 10.0522 10.3352 10.3352 10.3528 10.3528 10.5373 10.5373 11.1219 11.1219 13.2045 13.2045 13.6078 13.6078 13.6606 13.6606 15.0294 15.0294 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -0.0102 -0.0102 4.7986 4.7986 5.2857 5.2857 8.0392 8.0392 8.0718 8.0718 8.4106 8.4106 8.4247 8.4247 9.4262 9.4262 9.4663 9.4663 9.7855 9.7855 9.8445 9.8445 10.0523 10.0523 10.3358 10.3358 10.3535 10.3535 10.5379 10.5379 11.1199 11.1199 13.2384 13.2384 13.6019 13.6019 13.6360 13.6360 15.0271 15.0271 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -0.0102 -0.0102 4.7986 4.7986 5.2857 5.2857 8.0392 8.0392 8.0718 8.0718 8.4106 8.4106 8.4247 8.4247 9.4262 9.4262 9.4663 9.4663 9.7855 9.7855 9.8445 9.8445 10.0523 10.0523 10.3358 10.3358 10.3535 10.3535 10.5379 10.5379 11.1199 11.1199 13.2384 13.2384 13.6019 13.6019 13.6360 13.6360 15.0271 15.0271 k = 0.0152 0.0083 0.0000 ( 2741 PWs) bands (ev): -0.0088 -0.0088 4.7725 4.7725 5.3110 5.3110 8.0390 8.0390 8.0716 8.0716 8.4107 8.4107 8.4241 8.4241 9.4258 9.4258 9.4659 9.4659 9.7866 9.7866 9.8246 9.8246 10.0724 10.0724 10.3370 10.3370 10.3547 10.3547 10.5385 10.5385 11.1199 11.1199 13.2380 13.2380 13.6024 13.6024 13.6366 13.6366 15.0274 15.0274 k = 0.0303 0.0166 0.0000 ( 2733 PWs) bands (ev): -0.0044 -0.0044 4.7057 4.7057 5.3750 5.3750 8.0381 8.0381 8.0708 8.0708 8.4111 8.4111 8.4223 8.4223 9.4247 9.4247 9.4648 9.4648 9.7787 9.7787 9.7897 9.7897 10.1189 10.1189 10.3406 10.3406 10.3587 10.3587 10.5404 10.5404 11.1199 11.1199 13.2370 13.2370 13.6040 13.6040 13.6381 13.6381 15.0283 15.0283 k = 0.0455 0.0249 0.0000 ( 2733 PWs) bands (ev): 0.0028 0.0028 4.6169 4.6169 5.4593 5.4593 8.0367 8.0367 8.0696 8.0696 8.4117 8.4117 8.4194 8.4194 9.4227 9.4227 9.4628 9.4628 9.7230 9.7230 9.7949 9.7949 10.1751 10.1751 10.3464 10.3464 10.3654 10.3654 10.5440 10.5440 11.1199 11.1199 13.2354 13.2354 13.6065 13.6065 13.6406 13.6406 15.0297 15.0297 k = 0.0606 0.0332 0.0000 ( 2725 PWs) bands (ev): 0.0129 0.0129 4.5168 4.5168 5.5527 5.5527 8.0347 8.0347 8.0679 8.0679 8.4126 8.4126 8.4157 8.4157 9.4200 9.4200 9.4601 9.4601 9.6637 9.6637 9.8023 9.8023 10.2332 10.2332 10.3545 10.3545 10.3755 10.3755 10.5498 10.5498 11.1199 11.1199 13.2330 13.2330 13.6099 13.6099 13.6439 13.6439 15.0318 15.0318 k = 0.0758 0.0415 0.0000 ( 2717 PWs) bands (ev): 0.0259 0.0259 4.4109 4.4109 5.6498 5.6498 8.0323 8.0323 8.0657 8.0657 8.4112 8.4112 8.4137 8.4137 9.4166 9.4166 9.4566 9.4566 9.6035 9.6035 9.8117 9.8117 10.2882 10.2882 10.3648 10.3648 10.3902 10.3902 10.5591 10.5591 11.1199 11.1199 13.2301 13.2301 13.6141 13.6141 13.6479 13.6479 15.0344 15.0344 k = 0.0909 0.0498 0.0000 ( 2725 PWs) bands (ev): 0.0417 0.0417 4.3017 4.3017 5.7478 5.7478 8.0293 8.0293 8.0631 8.0631 8.4064 8.4064 8.4149 8.4149 9.4123 9.4123 9.4523 9.4523 9.5436 9.5436 9.8233 9.8233 10.3338 10.3338 10.3773 10.3773 10.4122 10.4122 10.5740 10.5740 11.1199 11.1199 13.2265 13.2265 13.6188 13.6188 13.6524 13.6524 15.0376 15.0376 k = 0.1061 0.0581 0.0000 ( 2721 PWs) bands (ev): 0.0604 0.0604 4.1905 4.1905 5.8450 5.8450 8.0260 8.0260 8.0602 8.0602 8.4016 8.4016 8.4163 8.4163 9.4074 9.4074 9.4474 9.4474 9.4845 9.4845 9.8371 9.8371 10.3656 10.3656 10.3918 10.3918 10.4417 10.4417 10.5982 10.5982 11.1199 11.1199 13.2224 13.2224 13.6238 13.6238 13.6572 13.6572 15.0413 15.0413 k = 0.1212 0.0664 0.0000 ( 2721 PWs) bands (ev): 0.0819 0.0819 4.0783 4.0783 5.9403 5.9403 8.0221 8.0221 8.0568 8.0568 8.3970 8.3970 8.4179 8.4179 9.4019 9.4019 9.4262 9.4262 9.4422 9.4422 9.8530 9.8530 10.3872 10.3872 10.4084 10.4084 10.4712 10.4712 10.6349 10.6349 11.1199 11.1199 13.2177 13.2177 13.6289 13.6289 13.6621 13.6621 15.0457 15.0457 k = 0.1364 0.0747 0.0000 ( 2717 PWs) bands (ev): 0.1063 0.1063 3.9656 3.9656 6.0328 6.0328 8.0179 8.0179 8.0532 8.0532 8.3932 8.3932 8.4197 8.4197 9.3697 9.3697 9.3957 9.3957 9.4360 9.4360 9.8713 9.8713 10.4041 10.4041 10.4268 10.4268 10.4954 10.4954 10.6838 10.6838 11.1198 11.1198 13.2125 13.2125 13.6338 13.6338 13.6667 13.6667 15.0506 15.0506 k = 0.1515 0.0830 0.0000 ( 2717 PWs) bands (ev): 0.1334 0.1334 3.8527 3.8527 6.1218 6.1218 8.0134 8.0134 8.0493 8.0493 8.3904 8.3904 8.4217 8.4217 9.3147 9.3147 9.3890 9.3890 9.4294 9.4294 9.8917 9.8917 10.4183 10.4183 10.4470 10.4470 10.5155 10.5155 10.7408 10.7408 11.1198 11.1198 13.2069 13.2069 13.6383 13.6383 13.6708 13.6708 15.0561 15.0561 k = 0.1667 0.0913 0.0000 ( 2709 PWs) bands (ev): 0.1634 0.1634 3.7399 3.7399 6.2066 6.2066 8.0087 8.0087 8.0452 8.0452 8.3892 8.3892 8.4237 8.4237 9.2614 9.2614 9.3818 9.3818 9.4224 9.4224 9.9144 9.9144 10.4304 10.4304 10.4688 10.4688 10.5344 10.5344 10.8023 10.8023 11.1197 11.1197 13.2009 13.2009 13.6420 13.6420 13.6742 13.6742 15.0623 15.0623 k = 0.1818 0.0996 0.0000 ( 2709 PWs) bands (ev): 0.1961 0.1961 3.6274 3.6274 6.2866 6.2866 8.0038 8.0038 8.0409 8.0409 8.3898 8.3898 8.4260 8.4260 9.2099 9.2099 9.3742 9.3742 9.4149 9.4149 9.9394 9.9394 10.4405 10.4405 10.4920 10.4920 10.5540 10.5540 10.8658 10.8658 11.1197 11.1197 13.1946 13.1946 13.6447 13.6447 13.6765 13.6765 15.0691 15.0691 k = 0.1970 0.1079 0.0000 ( 2709 PWs) bands (ev): 0.2315 0.2315 3.5154 3.5154 6.3614 6.3614 7.9986 7.9986 8.0365 8.0365 8.3927 8.3927 8.4283 8.4283 9.1604 9.1604 9.3662 9.3662 9.4072 9.4072 9.9667 9.9667 10.4486 10.4486 10.5166 10.5166 10.5752 10.5752 10.9299 10.9299 11.1197 11.1197 13.1879 13.1879 13.6462 13.6462 13.6775 13.6775 15.0765 15.0765 k = 0.2121 0.1162 0.0000 ( 2709 PWs) bands (ev): 0.2697 0.2697 3.4040 3.4040 6.4305 6.4305 7.9934 7.9934 8.0320 8.0320 8.3980 8.3980 8.4307 8.4307 9.1128 9.1128 9.3580 9.3580 9.3993 9.3993 9.9963 9.9963 10.4550 10.4550 10.5423 10.5423 10.5983 10.5983 10.9937 10.9937 11.1196 11.1196 13.1811 13.1811 13.6461 13.6461 13.6770 13.6770 15.0848 15.0848 k = 0.2273 0.1245 0.0000 ( 2713 PWs) bands (ev): 0.3105 0.3105 3.2933 3.2933 6.4936 6.4936 7.9881 7.9881 8.0275 8.0275 8.4059 8.4059 8.4331 8.4331 9.0674 9.0674 9.3496 9.3496 9.3911 9.3911 10.0283 10.0283 10.4600 10.4600 10.5689 10.5689 10.6230 10.6230 11.0566 11.0566 11.1196 11.1196 13.1741 13.1741 13.6444 13.6444 13.6747 13.6747 15.0938 15.0938 k = 0.2424 0.1328 0.0000 ( 2725 PWs) bands (ev): 0.3540 0.3540 3.1834 3.1834 6.5505 6.5505 7.9829 7.9829 8.0230 8.0230 8.4164 8.4164 8.4356 8.4356 9.0241 9.0241 9.3411 9.3411 9.3828 9.3828 10.0626 10.0626 10.4638 10.4638 10.5962 10.5962 10.6492 10.6492 11.1176 11.1176 11.1201 11.1201 13.1670 13.1670 13.6410 13.6410 13.6706 13.6706 15.1038 15.1038 k = 0.2576 0.1411 0.0000 ( 2721 PWs) bands (ev): 0.4000 0.4000 3.0745 3.0745 6.6011 6.6011 7.9776 7.9776 8.0185 8.0185 8.4295 8.4295 8.4381 8.4381 8.9830 8.9830 9.3326 9.3326 9.3746 9.3746 10.0991 10.0991 10.4670 10.4670 10.6241 10.6241 10.6764 10.6764 11.1195 11.1195 11.1780 11.1780 13.1598 13.1598 13.6357 13.6357 13.6647 13.6647 15.1147 15.1147 k = 0.2727 0.1494 0.0000 ( 2713 PWs) bands (ev): 0.4487 0.4487 2.9667 2.9667 6.6454 6.6454 7.9725 7.9725 8.0142 8.0142 8.4404 8.4404 8.4452 8.4452 8.9442 8.9442 9.3243 9.3243 9.3666 9.3666 10.1377 10.1377 10.4695 10.4695 10.6524 10.6524 10.7045 10.7045 11.1194 11.1194 11.2358 11.2358 13.1527 13.1527 13.6286 13.6286 13.6568 13.6568 15.1268 15.1268 k = 0.2879 0.1577 0.0000 ( 2717 PWs) bands (ev): 0.4998 0.4998 2.8600 2.8600 6.6837 6.6837 7.9675 7.9675 8.0099 8.0099 8.4430 8.4430 8.4624 8.4624 8.9076 8.9076 9.3160 9.3160 9.3585 9.3585 10.1782 10.1782 10.4715 10.4715 10.6806 10.6806 10.7328 10.7328 11.1194 11.1194 11.2911 11.2911 13.1457 13.1457 13.6197 13.6197 13.6472 13.6472 15.1402 15.1402 k = 0.3030 0.1660 0.0000 ( 2728 PWs) bands (ev): 0.5534 0.5534 2.7545 2.7545 6.7163 6.7163 7.9626 7.9626 8.0058 8.0058 8.4454 8.4454 8.4814 8.4814 8.8734 8.8734 9.3080 9.3080 9.3507 9.3507 10.2203 10.2203 10.4731 10.4731 10.7086 10.7086 10.7613 10.7613 11.1193 11.1193 11.3438 11.3438 13.1388 13.1388 13.6093 13.6093 13.6359 13.6359 15.1550 15.1550 k = 0.3182 0.1743 0.0000 ( 2720 PWs) bands (ev): 0.6095 0.6095 2.6503 2.6503 6.7437 6.7437 7.9581 7.9581 8.0019 8.0019 8.4478 8.4478 8.5014 8.5014 8.8417 8.8417 9.3004 9.3004 9.3432 9.3432 10.2636 10.2636 10.4745 10.4745 10.7362 10.7362 10.7895 10.7895 11.1193 11.1193 11.3937 11.3937 13.1321 13.1321 13.5976 13.5976 13.6234 13.6234 15.1714 15.1714 k = 0.3333 0.1826 0.0000 ( 2728 PWs) bands (ev): 0.6678 0.6678 2.5476 2.5476 6.7663 6.7663 7.9536 7.9536 7.9982 7.9982 8.4500 8.4500 8.5220 8.5220 8.8122 8.8122 9.2931 9.2931 9.3360 9.3360 10.3076 10.3076 10.4756 10.4756 10.7630 10.7630 10.8171 10.8171 11.1192 11.1192 11.4404 11.4404 13.1257 13.1257 13.5848 13.5848 13.6096 13.6096 15.1897 15.1897 k = 0.3485 0.1909 0.0000 ( 2728 PWs) bands (ev): 0.7283 0.7283 2.4465 2.4465 6.7847 6.7847 7.9495 7.9495 7.9947 7.9947 8.4522 8.4522 8.5425 8.5425 8.7854 8.7854 9.2862 9.2862 9.3293 9.3293 10.3518 10.3518 10.4765 10.4765 10.7887 10.7887 10.8438 10.8438 11.1192 11.1192 11.4838 11.4838 13.1197 13.1197 13.5712 13.5712 13.5952 13.5952 15.2100 15.2100 k = 0.3636 0.1992 0.0000 ( 2728 PWs) bands (ev): 0.7910 0.7910 2.3470 2.3470 6.7994 6.7994 7.9458 7.9458 7.9915 7.9915 8.4542 8.4542 8.5625 8.5625 8.7609 8.7609 9.2798 9.2798 9.3230 9.3230 10.3954 10.3954 10.4773 10.4773 10.8132 10.8132 10.8692 10.8692 11.1191 11.1191 11.5236 11.5236 13.1140 13.1140 13.5573 13.5573 13.5804 13.5804 15.2326 15.2326 k = 0.3788 0.2075 0.0000 ( 2740 PWs) bands (ev): 0.8557 0.8557 2.2493 2.2493 6.8110 6.8110 7.9422 7.9422 7.9885 7.9885 8.4560 8.4560 8.5813 8.5813 8.7390 8.7390 9.2740 9.2740 9.3172 9.3172 10.4377 10.4377 10.4780 10.4780 10.8360 10.8360 10.8931 10.8931 11.1190 11.1190 11.5598 11.5598 13.1088 13.1088 13.5434 13.5434 13.5656 13.5656 15.2576 15.2576 k = 0.3939 0.2158 0.0000 ( 2732 PWs) bands (ev): 0.9221 0.9221 2.1538 2.1538 6.8201 6.8201 7.9392 7.9392 7.9859 7.9859 8.4577 8.4577 8.5988 8.5988 8.7198 8.7198 9.2688 9.2688 9.3120 9.3120 10.4780 10.4780 10.4785 10.4785 10.8569 10.8569 10.9151 10.9151 11.1190 11.1190 11.5923 11.5923 13.1040 13.1040 13.5300 13.5300 13.5514 13.5514 15.2852 15.2852 k = 0.4091 0.2241 0.0000 ( 2724 PWs) bands (ev): 0.9899 0.9899 2.0607 2.0607 6.8269 6.8269 7.9364 7.9364 7.9836 7.9836 8.4593 8.4593 8.6146 8.6146 8.7029 8.7029 9.2642 9.2642 9.3074 9.3074 10.4790 10.4790 10.5153 10.5153 10.8757 10.8757 10.9349 10.9349 11.1189 11.1189 11.6206 11.6206 13.0998 13.0998 13.5174 13.5174 13.5380 13.5380 15.3153 15.3153 k = 0.4242 0.2324 0.0000 ( 2732 PWs) bands (ev): 1.0587 1.0587 1.9705 1.9705 6.8320 6.8320 7.9341 7.9341 7.9817 7.9817 8.4605 8.4605 8.6283 8.6283 8.6886 8.6886 9.2603 9.2603 9.3034 9.3034 10.4793 10.4793 10.5488 10.5488 10.8920 10.8920 10.9523 10.9523 11.1187 11.1187 11.6447 11.6447 13.0962 13.0962 13.5060 13.5060 13.5259 13.5259 15.3477 15.3477 k = 0.4394 0.2407 0.0000 ( 2728 PWs) bands (ev): 1.1276 1.1276 1.8841 1.8841 6.8358 6.8358 7.9322 7.9322 7.9801 7.9801 8.4616 8.4616 8.6398 8.6398 8.6770 8.6770 9.2570 9.2570 9.3002 9.3002 10.4796 10.4796 10.5776 10.5776 10.9057 10.9057 10.9669 10.9669 11.1187 11.1187 11.6646 11.6646 13.0931 13.0931 13.4961 13.4961 13.5155 13.5155 15.3815 15.3815 k = 0.4545 0.2490 0.0000 ( 2720 PWs) bands (ev): 1.1948 1.1948 1.8032 1.8032 6.8383 6.8383 7.9307 7.9307 7.9788 7.9788 8.4624 8.4624 8.6490 8.6490 8.6679 8.6679 9.2545 9.2545 9.2976 9.2976 10.4798 10.4798 10.6009 10.6009 10.9165 10.9165 10.9785 10.9785 11.1186 11.1186 11.6802 11.6802 13.0907 13.0907 13.4881 13.4881 13.5070 13.5070 15.4151 15.4151 k = 0.4697 0.2573 0.0000 ( 2720 PWs) bands (ev): 1.2567 1.2567 1.7316 1.7316 6.8400 6.8400 7.9296 7.9296 7.9779 7.9779 8.4631 8.4631 8.6556 8.6556 8.6613 8.6613 9.2527 9.2527 9.2958 9.2958 10.4800 10.4800 10.6181 10.6181 10.9244 10.9244 10.9869 10.9869 11.1186 11.1186 11.6913 11.6913 13.0890 13.0890 13.4822 13.4822 13.5008 13.5008 15.4452 15.4452 k = 0.4848 0.2656 0.0000 ( 2740 PWs) bands (ev): 1.3051 1.3051 1.6773 1.6773 6.8410 6.8410 7.9288 7.9288 7.9772 7.9772 8.4634 8.4634 8.6574 8.6574 8.6595 8.6595 9.2515 9.2515 9.2946 9.2946 10.4801 10.4801 10.6286 10.6286 10.9291 10.9291 10.9920 10.9920 11.1186 11.1186 11.6980 11.6980 13.0880 13.0880 13.4786 13.4786 13.4969 13.4969 15.4671 15.4671 k = 0.5000 0.2739 0.0000 ( 2740 PWs) bands (ev): 1.3247 1.3247 1.6557 1.6557 6.8413 6.8413 7.9286 7.9286 7.9771 7.9771 8.4635 8.4635 8.6561 8.6561 8.6608 8.6608 9.2512 9.2512 9.2942 9.2942 10.4801 10.4801 10.6321 10.6321 10.9307 10.9307 10.9937 10.9937 11.1186 11.1186 11.7003 11.7003 13.0876 13.0876 13.4774 13.4774 13.4956 13.4956 15.4753 15.4753 k = 0.5000 0.2739 0.0000 ( 2740 PWs) bands (ev): 1.3247 1.3247 1.6557 1.6557 6.8413 6.8413 7.9286 7.9286 7.9771 7.9771 8.4635 8.4635 8.6561 8.6561 8.6608 8.6608 9.2512 9.2512 9.2942 9.2942 10.4801 10.4801 10.6321 10.6321 10.9307 10.9307 10.9937 10.9937 11.1186 11.1186 11.7003 11.7003 13.0876 13.0876 13.4774 13.4774 13.4956 13.4956 15.4753 15.4753 k = 0.4941 0.2847 0.0123 ( 2740 PWs) bands (ev): 1.3259 1.3259 1.6569 1.6569 6.8415 6.8415 7.9286 7.9286 7.9771 7.9771 8.4639 8.4639 8.6501 8.6501 8.6620 8.6620 9.2516 9.2516 9.2946 9.2946 10.4792 10.4792 10.6218 10.6218 10.9293 10.9293 10.9904 10.9904 11.1301 11.1301 11.7041 11.7041 13.0884 13.0884 13.4751 13.4751 13.4938 13.4938 15.4615 15.4615 k = 0.4882 0.2955 0.0246 ( 2726 PWs) bands (ev): 1.3293 1.3293 1.6605 1.6605 6.8419 6.8419 7.9287 7.9287 7.9773 7.9773 8.4649 8.4649 8.6342 8.6342 8.6639 8.6639 9.2513 9.2513 9.2972 9.2972 10.4766 10.4766 10.5935 10.5935 10.9147 10.9147 10.9960 10.9960 11.1572 11.1572 11.7154 11.7154 13.0908 13.0908 13.4658 13.4658 13.4912 13.4912 15.4209 15.4209 k = 0.4823 0.3063 0.0369 ( 2722 PWs) bands (ev): 1.3351 1.3351 1.6665 1.6665 6.8426 6.8426 7.9285 7.9285 7.9779 7.9779 8.4666 8.4666 8.6089 8.6089 8.6666 8.6666 9.2471 9.2471 9.3044 9.3044 10.4717 10.4717 10.5532 10.5532 10.8845 10.8845 11.0177 11.0177 11.1898 11.1898 11.7338 11.7338 13.0950 13.0950 13.4468 13.4468 13.4905 13.4905 15.3561 15.3561 k = 0.4764 0.3170 0.0491 ( 2726 PWs) bands (ev): 1.3431 1.3431 1.6748 1.6748 6.8435 6.8435 7.9278 7.9278 7.9791 7.9791 8.4688 8.4688 8.5754 8.5754 8.6702 8.6702 9.2374 9.2374 9.3169 9.3169 10.4622 10.4622 10.5081 10.5081 10.8477 10.8477 11.0470 11.0470 11.2232 11.2232 11.7587 11.7587 13.1016 13.1016 13.4191 13.4191 13.4913 13.4913 15.2709 15.2709 k = 0.4705 0.3278 0.0614 ( 2722 PWs) bands (ev): 1.3534 1.3534 1.6856 1.6856 6.8443 6.8443 7.9262 7.9262 7.9814 7.9814 8.4713 8.4713 8.5349 8.5349 8.6747 8.6747 9.2227 9.2227 9.3334 9.3334 10.4337 10.4337 10.4756 10.4756 10.8089 10.8089 11.0794 11.0794 11.2554 11.2554 11.7893 11.7893 13.1108 13.1108 13.3839 13.3839 13.4929 13.4929 15.1690 15.1690 k = 0.4646 0.3386 0.0737 ( 2726 PWs) bands (ev): 1.3659 1.3659 1.6987 1.6987 6.8449 6.8449 7.9235 7.9235 7.9850 7.9850 8.4705 8.4705 8.4922 8.4922 8.6799 8.6799 9.2038 9.2038 9.3521 9.3521 10.3825 10.3825 10.4617 10.4617 10.7694 10.7694 11.1131 11.1131 11.2849 11.2849 11.8247 11.8247 13.1234 13.1234 13.3421 13.3421 13.4951 13.4951 15.0542 15.0542 k = 0.4587 0.3493 0.0860 ( 2722 PWs) bands (ev): 1.3806 1.3806 1.7141 1.7141 6.8449 6.8449 7.9197 7.9197 7.9901 7.9901 8.4313 8.4313 8.4833 8.4833 8.6860 8.6860 9.1814 9.1814 9.3720 9.3720 10.3257 10.3257 10.4509 10.4509 10.7302 10.7302 11.1477 11.1477 11.3110 11.3110 11.8643 11.8643 13.1396 13.1396 13.2949 13.2949 13.4978 13.4978 14.9296 14.9296 k = 0.4528 0.3601 0.0983 ( 2724 PWs) bands (ev): 1.3973 1.3973 1.7319 1.7319 6.8441 6.8441 7.9147 7.9147 7.9967 7.9967 8.3754 8.3754 8.4877 8.4877 8.6927 8.6927 9.1558 9.1558 9.3921 9.3921 10.2681 10.2681 10.4398 10.4398 10.6915 10.6915 11.1830 11.1830 11.3330 11.3330 11.9073 11.9073 13.1588 13.1588 13.2441 13.2441 13.5009 13.5009 14.7977 14.7977 k = 0.4469 0.3709 0.1106 ( 2722 PWs) bands (ev): 1.4162 1.4162 1.7521 1.7521 6.8419 6.8419 7.9088 7.9088 8.0046 8.0046 8.3155 8.3155 8.4935 8.4935 8.6999 8.6999 9.1273 9.1273 9.4118 9.4118 10.2112 10.2112 10.4276 10.4276 10.6536 10.6536 11.2191 11.2191 11.3504 11.3504 11.9529 11.9529 13.1652 13.1652 13.2070 13.2070 13.5044 13.5044 14.6609 14.6609 k = 0.4410 0.3817 0.1228 ( 2724 PWs) bands (ev): 1.4371 1.4371 1.7745 1.7745 6.8378 6.8378 7.9021 7.9021 8.0135 8.0135 8.2533 8.2533 8.5002 8.5002 8.7077 8.7077 9.0962 9.0962 9.4306 9.4306 10.1561 10.1561 10.4140 10.4140 10.6165 10.6165 11.2562 11.2562 11.3632 11.3632 12.0006 12.0006 13.1160 13.1160 13.2275 13.2275 13.5082 13.5082 14.5208 14.5208 k = 0.4351 0.3924 0.1351 ( 2728 PWs) bands (ev): 1.4599 1.4599 1.7992 1.7992 6.8310 6.8310 7.8948 7.8948 8.0230 8.0230 8.1905 8.1905 8.5077 8.5077 8.7159 8.7159 9.0630 9.0630 9.4479 9.4479 10.1035 10.1035 10.3992 10.3992 10.5802 10.5802 11.2938 11.2938 11.3715 11.3715 12.0498 12.0498 13.0532 13.0532 13.2642 13.2642 13.5124 13.5124 14.3791 14.3791 k = 0.4292 0.4032 0.1474 ( 2724 PWs) bands (ev): 1.4845 1.4845 1.8262 1.8262 6.8210 6.8210 7.8870 7.8870 8.0315 8.0315 8.1297 8.1297 8.5161 8.5161 8.7244 8.7244 9.0279 9.0279 9.4634 9.4634 10.0541 10.0541 10.3831 10.3831 10.5448 10.5448 11.3305 11.3305 11.3774 11.3774 12.0999 12.0999 12.9867 12.9867 13.3082 13.3082 13.5169 13.5169 14.2372 14.2372 k = 0.4233 0.4140 0.1597 ( 2728 PWs) bands (ev): 1.5108 1.5108 1.8554 1.8554 6.8068 6.8068 7.8789 7.8789 8.0284 8.0284 8.0828 8.0828 8.5253 8.5253 8.7330 8.7330 8.9914 8.9914 9.4764 9.4764 10.0084 10.0084 10.3657 10.3657 10.5100 10.5100 11.3545 11.3545 11.3930 11.3930 12.1502 12.1502 12.9178 12.9178 13.3584 13.3584 13.5218 13.5218 14.0966 14.0966 k = 0.4174 0.4248 0.1720 ( 2724 PWs) bands (ev): 1.5388 1.5388 1.8868 1.8868 6.7873 6.7873 7.8705 7.8705 7.9885 7.9885 8.0764 8.0764 8.5353 8.5353 8.7414 8.7414 8.9537 8.9537 9.4867 9.4867 9.9668 9.9668 10.3469 10.3469 10.4758 10.4758 11.3548 11.3548 11.4298 11.4298 12.1999 12.1999 12.8472 12.8472 13.4137 13.4137 13.5279 13.5279 13.9588 13.9588 k = 0.4115 0.4355 0.1843 ( 2724 PWs) bands (ev): 1.5683 1.5683 1.9204 1.9204 6.7617 6.7617 7.8621 7.8621 7.9363 7.9363 8.0872 8.0872 8.5460 8.5460 8.7493 8.7493 8.9157 8.9157 9.4937 9.4937 9.9297 9.9297 10.3268 10.3268 10.4422 10.4422 11.3455 11.3455 11.4741 11.4741 12.2477 12.2477 12.7753 12.7753 13.4707 13.4707 13.5381 13.5381 13.8257 13.8257 k = 0.4056 0.4463 0.1965 ( 2724 PWs) bands (ev): 1.5991 1.5991 1.9562 1.9562 6.7290 6.7290 7.8536 7.8536 7.8866 7.8866 8.1017 8.1017 8.5574 8.5574 8.7558 8.7558 8.8783 8.8783 9.4973 9.4973 9.8974 9.8974 10.3055 10.3055 10.4089 10.4089 11.3314 11.3314 11.5218 11.5218 12.2921 12.2921 12.7026 12.7026 13.5111 13.5111 13.5698 13.5698 13.6999 13.6999 k = 0.3997 0.4571 0.2088 ( 2720 PWs) bands (ev): 1.6312 1.6312 1.9940 1.9940 6.6886 6.6886 7.8411 7.8411 7.8466 7.8466 8.1179 8.1179 8.5697 8.5697 8.7584 8.7584 8.8443 8.8443 9.4971 9.4971 9.8699 9.8699 10.2829 10.2829 10.3760 10.3760 11.3141 11.3141 11.5720 11.5720 12.3306 12.3306 12.6293 12.6293 13.5216 13.5216 13.5846 13.5846 13.6355 13.6355 k = 0.3938 0.4678 0.2211 ( 2720 PWs) bands (ev): 1.6642 1.6642 2.0340 2.0340 6.6403 6.6403 7.8047 7.8047 7.8375 7.8375 8.1352 8.1352 8.5825 8.5825 8.7502 8.7502 8.8208 8.8208 9.4932 9.4932 9.8470 9.8470 10.2591 10.2591 10.3432 10.3432 11.2940 11.2940 11.6247 11.6247 12.3597 12.3597 12.5558 12.5558 13.4724 13.4724 13.5370 13.5370 13.7114 13.7114 k = 0.3879 0.4786 0.2334 ( 2718 PWs) bands (ev): 1.6981 1.6981 2.0759 2.0759 6.5843 6.5843 7.7744 7.7744 7.8296 7.8296 8.1534 8.1534 8.5957 8.5957 8.7256 8.7256 8.8141 8.8141 9.4859 9.4859 9.8283 9.8283 10.2342 10.2342 10.3106 10.3106 11.2719 11.2719 11.6798 11.6798 12.3749 12.3749 12.4823 12.4823 13.3902 13.3902 13.5381 13.5381 13.7941 13.7941 k = 0.3820 0.4894 0.2457 ( 2714 PWs) bands (ev): 1.7326 1.7326 2.1198 2.1198 6.5211 6.5211 7.7510 7.7510 7.8222 7.8222 8.1725 8.1725 8.6081 8.6081 8.6927 8.6927 8.8171 8.8171 9.4757 9.4757 9.8130 9.8130 10.2081 10.2081 10.2779 10.2779 11.2483 11.2483 11.7372 11.7372 12.3712 12.3712 12.4091 12.4091 13.3295 13.3295 13.5400 13.5400 13.8818 13.8818 k = 0.3761 0.5002 0.2580 ( 2726 PWs) bands (ev): 1.7675 1.7675 2.1657 2.1657 6.4517 6.4517 7.7340 7.7340 7.8151 7.8151 8.1922 8.1922 8.6142 8.6142 8.6638 8.6638 8.8234 8.8234 9.4634 9.4634 9.8002 9.8002 10.1810 10.1810 10.2452 10.2452 11.2235 11.2235 11.7967 11.7967 12.3348 12.3348 12.3467 12.3467 13.2962 13.2962 13.5413 13.5413 13.9736 13.9736 k = 0.3702 0.5109 0.2703 ( 2732 PWs) bands (ev): 1.8025 1.8025 2.2134 2.2134 6.3773 6.3773 7.7226 7.7226 7.8086 7.8086 8.2125 8.2125 8.5956 8.5956 8.6593 8.6593 8.8309 8.8309 9.4497 9.4497 9.7892 9.7892 10.1529 10.1529 10.2125 10.2125 11.1982 11.1982 11.8580 11.8580 12.2629 12.2629 12.2983 12.2983 13.2909 13.2909 13.5414 13.5414 14.0692 14.0692 k = 0.3642 0.5217 0.2825 ( 2738 PWs) bands (ev): 1.8373 1.8373 2.2630 2.2630 6.2993 6.2993 7.7159 7.7159 7.8026 7.8026 8.2334 8.2334 8.5605 8.5605 8.6721 8.6721 8.8387 8.8387 9.4353 9.4353 9.7790 9.7790 10.1238 10.1238 10.1796 10.1796 11.1727 11.1727 11.9200 11.9200 12.1907 12.1907 12.2333 12.2333 13.3102 13.3102 13.5404 13.5404 14.1682 14.1682 k = 0.3583 0.5325 0.2948 ( 2746 PWs) bands (ev): 1.8715 1.8715 2.3143 2.3143 6.2189 6.2189 7.7129 7.7129 7.7974 7.7974 8.2548 8.2548 8.5222 8.5222 8.6894 8.6894 8.8465 8.8465 9.4207 9.4207 9.7691 9.7691 10.0939 10.0939 10.1468 10.1468 11.1471 11.1471 11.9786 11.9786 12.1188 12.1188 12.1611 12.1611 13.3490 13.3490 13.5380 13.5380 14.2704 14.2704 k = 0.3524 0.5433 0.3071 ( 2746 PWs) bands (ev): 1.9049 1.9049 2.3673 2.3673 6.1373 6.1373 7.7127 7.7127 7.7929 7.7929 8.2766 8.2766 8.4836 8.4836 8.7085 8.7085 8.8542 8.8542 9.4064 9.4064 9.7590 9.7590 10.0631 10.0631 10.1139 10.1139 11.1220 11.1220 12.0029 12.0029 12.0473 12.0473 12.1173 12.1173 13.4022 13.4022 13.5341 13.5341 14.3755 14.3755 k = 0.3465 0.5540 0.3194 ( 2742 PWs) bands (ev): 1.9370 1.9370 2.4220 2.4220 6.0559 6.0559 7.7142 7.7142 7.7891 7.7891 8.2989 8.2989 8.4453 8.4453 8.7290 8.7290 8.8615 8.8615 9.3927 9.3927 9.7483 9.7483 10.0316 10.0316 10.0813 10.0813 11.0974 11.0974 11.9390 11.9390 11.9798 11.9798 12.1561 12.1561 13.4650 13.4650 13.5294 13.5294 14.4832 14.4832 k = 0.3406 0.5648 0.3317 ( 2742 PWs) bands (ev): 1.9674 1.9674 2.4782 2.4782 5.9757 5.9757 7.7169 7.7169 7.7862 7.7862 8.3215 8.3215 8.4078 8.4078 8.7506 8.7506 8.8683 8.8683 9.3799 9.3799 9.7367 9.7367 9.9993 9.9993 10.0489 10.0489 11.0736 11.0736 11.8488 11.8488 11.9123 11.9123 12.2229 12.2229 13.5115 13.5115 13.5467 13.5467 14.5935 14.5935 k = 0.3347 0.5756 0.3440 ( 2742 PWs) bands (ev): 1.9956 1.9956 2.5359 2.5359 5.8978 5.8978 7.7197 7.7197 7.7840 7.7840 8.3443 8.3443 8.3712 8.3712 8.7732 8.7732 8.8748 8.8748 9.3681 9.3681 9.7243 9.7243 9.9664 9.9664 10.0169 10.0169 11.0508 11.0508 11.7550 11.7550 11.8451 11.8451 12.2961 12.2961 13.5055 13.5055 13.6200 13.6200 14.7062 14.7062 k = 0.3288 0.5864 0.3562 ( 2746 PWs) bands (ev): 2.0212 2.0212 2.5950 2.5950 5.8231 5.8231 7.7220 7.7220 7.7828 7.7828 8.3355 8.3355 8.3675 8.3675 8.7967 8.7967 8.8806 8.8806 9.3574 9.3574 9.7109 9.7109 9.9329 9.9329 9.9854 9.9854 11.0290 11.0290 11.6618 11.6618 11.7789 11.7789 12.3724 12.3724 13.4928 13.4928 13.7019 13.7019 14.8210 14.8210 k = 0.3229 0.5971 0.3685 ( 2740 PWs) bands (ev): 2.0437 2.0437 2.6554 2.6554 5.7525 5.7525 7.7233 7.7233 7.7825 7.7825 8.3011 8.3011 8.3909 8.3909 8.8209 8.8209 8.8859 8.8859 9.3480 9.3480 9.6967 9.6967 9.8989 9.8989 9.9548 9.9548 11.0086 11.0086 11.5709 11.5709 11.7137 11.7137 12.4509 12.4509 13.4767 13.4767 13.7874 13.7874 14.9379 14.9379 k = 0.3170 0.6079 0.3808 ( 2736 PWs) bands (ev): 2.0625 2.0625 2.7171 2.7171 5.6870 5.6870 7.7228 7.7228 7.7832 7.7832 8.2679 8.2679 8.4144 8.4144 8.8455 8.8455 8.8910 8.8910 9.3398 9.3398 9.6818 9.6818 9.8647 9.8647 9.9251 9.9251 10.9894 10.9894 11.4832 11.4832 11.6496 11.6496 12.5311 12.5311 13.4574 13.4574 13.8754 13.8754 15.0568 15.0568 k = 0.3111 0.6187 0.3931 ( 2736 PWs) bands (ev): 2.0772 2.0772 2.7799 2.7799 5.6273 5.6273 7.7199 7.7199 7.7848 7.7848 8.2360 8.2360 8.4381 8.4381 8.8687 8.8687 8.8973 8.8973 9.3330 9.3330 9.6664 9.6664 9.8305 9.8305 9.8965 9.8965 10.9717 10.9717 11.3994 11.3994 11.5867 11.5867 12.6127 12.6127 13.4348 13.4348 13.9648 13.9648 15.1772 15.1783 k = 0.3052 0.6294 0.4054 ( 2732 PWs) bands (ev): 2.0872 2.0872 2.8437 2.8437 5.5741 5.5741 7.7141 7.7141 7.7874 7.7874 8.2055 8.2055 8.4619 8.4619 8.8841 8.8841 8.9113 8.9113 9.3273 9.3273 9.6506 9.6506 9.7965 9.7965 9.8693 9.8693 10.9554 10.9554 11.3197 11.3197 11.5248 11.5248 12.6954 12.6954 13.4088 13.4088 14.0548 14.0548 15.1330 15.1330 k = 0.2993 0.6402 0.4177 ( 2740 PWs) bands (ev): 2.0921 2.0921 2.9084 2.9084 5.5280 5.5280 7.7049 7.7049 7.7912 7.7912 8.1764 8.1764 8.4858 8.4858 8.8890 8.8890 8.9353 8.9353 9.3229 9.3229 9.6345 9.6345 9.7635 9.7635 9.8436 9.8436 10.9406 10.9406 11.2444 11.2444 11.4641 11.4641 12.7788 12.7788 13.3794 13.3794 14.1444 14.1444 15.0789 15.0789 k = 0.2934 0.6510 0.4299 ( 2732 PWs) bands (ev): 2.0916 2.0916 2.9740 2.9740 5.4896 5.4896 7.6918 7.6918 7.7963 7.7963 8.1487 8.1487 8.5098 8.5098 8.8898 8.8898 8.9629 8.9629 9.3198 9.3198 9.6178 9.6178 9.7321 9.7321 9.8197 9.8197 10.9274 10.9274 11.1736 11.1736 11.4046 11.4046 12.8627 12.8627 13.3466 13.3466 14.2326 14.2326 15.0279 15.0279 k = 0.2875 0.6618 0.4422 ( 2732 PWs) bands (ev): 2.0853 2.0853 3.0402 3.0402 5.4593 5.4593 7.6745 7.6745 7.8025 7.8025 8.1225 8.1225 8.5339 8.5339 8.8883 8.8883 8.9920 8.9920 9.3178 9.3178 9.5998 9.5998 9.7038 9.7038 9.7976 9.7976 10.9158 10.9158 11.1074 11.1074 11.3463 11.3463 12.9466 12.9466 13.3105 13.3105 14.3183 14.3183 14.9798 14.9798 k = 0.2875 0.6618 0.4422 ( 2732 PWs) bands (ev): 2.0853 2.0853 3.0402 3.0402 5.4593 5.4593 7.6745 7.6745 7.8025 7.8025 8.1225 8.1225 8.5339 8.5339 8.8883 8.8883 8.9920 8.9920 9.3178 9.3178 9.5998 9.5998 9.7038 9.7038 9.7976 9.7976 10.9158 10.9158 11.1074 11.1074 11.3463 11.3463 12.9466 12.9466 13.3105 13.3105 14.3183 14.3183 14.9798 14.9798 k = 0.2715 0.6580 0.4466 ( 2724 PWs) bands (ev): 2.0804 2.0804 3.0650 3.0650 5.4530 5.4530 7.6536 7.6536 7.8169 7.8169 8.1130 8.1130 8.5433 8.5433 8.8852 8.8852 9.0028 9.0028 9.3195 9.3195 9.5929 9.5929 9.6947 9.6947 9.7904 9.7904 10.9112 10.9112 11.0580 11.0580 11.3552 11.3552 12.9740 12.9740 13.2975 13.2975 14.3478 14.3478 14.9642 14.9642 k = 0.2556 0.6542 0.4509 ( 2726 PWs) bands (ev): 2.0725 2.0725 3.0916 3.0916 5.4528 5.4528 7.6139 7.6139 7.8459 7.8459 8.1027 8.1027 8.5539 8.5539 8.8774 8.8774 9.0143 9.0143 9.3256 9.3256 9.5856 9.5856 9.6861 9.6861 9.7834 9.7834 10.9034 10.9034 10.9798 10.9798 11.3997 11.3997 12.9969 12.9969 13.2851 13.2851 14.3769 14.3769 14.9501 14.9501 k = 0.2396 0.6504 0.4552 ( 2724 PWs) bands (ev): 2.0626 2.0626 3.1191 3.1191 5.4589 5.4589 7.5650 7.5650 7.8801 7.8801 8.0919 8.0919 8.5655 8.5655 8.8654 8.8654 9.0265 9.0265 9.3357 9.3357 9.5779 9.5779 9.6781 9.6781 9.7766 9.7766 10.8695 10.8695 10.9186 10.9186 11.4570 11.4570 13.0154 13.0154 13.2737 13.2737 14.4055 14.4055 14.9378 14.9378 k = 0.2236 0.6465 0.4596 ( 2729 PWs) bands (ev): 2.0513 2.0513 3.1464 3.1464 5.4714 5.4714 7.5103 7.5103 7.9161 7.9161 8.0809 8.0809 8.5775 8.5775 8.8495 8.8495 9.0392 9.0392 9.3491 9.3491 9.5698 9.5698 9.6709 9.6709 9.7701 9.7701 10.7873 10.7873 10.9042 10.9042 11.5193 11.5193 13.0296 13.0296 13.2636 13.2636 14.4332 14.4332 14.9277 14.9277 k = 0.2077 0.6427 0.4639 ( 2729 PWs) bands (ev): 2.0391 2.0391 3.1730 3.1730 5.4902 5.4902 7.4511 7.4511 7.9527 7.9527 8.0701 8.0701 8.5898 8.5898 8.8306 8.8306 9.0523 9.0523 9.3653 9.3653 9.5615 9.5615 9.6645 9.6645 9.7640 9.7640 10.6999 10.6999 10.8967 10.8967 11.5837 11.5837 13.0398 13.0398 13.2549 13.2549 14.4598 14.4598 14.9198 14.9198 k = 0.1917 0.6389 0.4683 ( 2731 PWs) bands (ev): 2.0266 2.0266 3.1981 3.1981 5.5152 5.5152 7.3882 7.3882 7.9892 7.9892 8.0596 8.0596 8.6019 8.6019 8.8092 8.8092 9.0659 9.0659 9.3833 9.3833 9.5531 9.5531 9.6590 9.6590 9.7583 9.7583 10.6146 10.6146 10.8898 10.8898 11.6487 11.6487 13.0460 13.0460 13.2476 13.2476 14.4850 14.4850 14.9143 14.9143 k = 0.1757 0.6351 0.4726 ( 2735 PWs) bands (ev): 2.0140 2.0140 3.2215 3.2215 5.5463 5.5463 7.3222 7.3222 8.0249 8.0249 8.0502 8.0502 8.6136 8.6136 8.7859 8.7859 9.0798 9.0798 9.4021 9.4021 9.5455 9.5455 9.6545 9.6545 9.7532 9.7532 10.5326 10.5326 10.8830 10.8830 11.7134 11.7134 13.0487 13.0487 13.2417 13.2417 14.5083 14.5083 14.9116 14.9116 k = 0.1597 0.6313 0.4769 ( 2738 PWs) bands (ev): 2.0019 2.0019 3.2427 3.2427 5.5830 5.5830 7.2536 7.2536 8.0379 8.0379 8.0639 8.0639 8.6243 8.6243 8.7613 8.7613 9.0938 9.0938 9.4202 9.4202 9.5397 9.5397 9.6507 9.6507 9.7487 9.7487 10.4544 10.4544 10.8762 10.8762 11.7771 11.7771 13.0480 13.0480 13.2372 13.2372 14.5294 14.5294 14.9116 14.9116 k = 0.1438 0.6275 0.4813 ( 2740 PWs) bands (ev): 1.9903 1.9903 3.2617 3.2617 5.6249 5.6249 7.1829 7.1829 8.0297 8.0297 8.0991 8.0991 8.6336 8.6336 8.7363 8.7363 9.1080 9.1080 9.4352 9.4352 9.5378 9.5378 9.6478 9.6478 9.7451 9.7451 10.3801 10.3801 10.8695 10.8695 11.8390 11.8390 13.0444 13.0444 13.2339 13.2339 14.5480 14.5480 14.9145 14.9145 k = 0.1278 0.6237 0.4856 ( 2745 PWs) bands (ev): 1.9795 1.9795 3.2784 3.2784 5.6713 5.6713 7.1108 7.1108 8.0216 8.0216 8.1346 8.1346 8.6400 8.6400 8.7124 8.7124 9.1220 9.1220 9.4442 9.4442 9.5421 9.5421 9.6455 9.6455 9.7427 9.7427 10.3099 10.3099 10.8630 10.8630 11.8985 11.8985 13.0381 13.0381 13.2318 13.2318 14.5640 14.5640 14.9199 14.9199 k = 0.1118 0.6199 0.4899 ( 2741 PWs) bands (ev): 1.9697 1.9697 3.2928 3.2928 5.7213 5.7213 7.0383 7.0383 8.0142 8.0142 8.1697 8.1697 8.6395 8.6395 8.6937 8.6937 9.1357 9.1357 9.4462 9.4462 9.5538 9.5538 9.6439 9.6439 9.7420 9.7420 10.2437 10.2437 10.8568 10.8568 11.9546 11.9546 13.0297 13.0297 13.2307 13.2307 14.5772 14.5772 14.9275 14.9275 k = 0.0958 0.6161 0.4943 ( 2745 PWs) bands (ev): 1.9609 1.9609 3.3049 3.3049 5.7738 5.7738 6.9665 6.9665 8.0077 8.0077 8.2041 8.2041 8.6265 8.6265 8.6860 8.6860 9.1488 9.1488 9.4428 9.4428 9.5703 9.5703 9.6428 9.6428 9.7438 9.7438 10.1815 10.1815 10.8511 10.8511 12.0066 12.0066 13.0198 13.0198 13.2303 13.2303 14.5879 14.5879 14.9368 14.9368 k = 0.0799 0.6123 0.4986 ( 2745 PWs) bands (ev): 1.9534 1.9534 3.3150 3.3150 5.8273 5.8273 6.8967 6.8967 8.0021 8.0021 8.2377 8.2377 8.6039 8.6039 8.6868 8.6868 9.1611 9.1611 9.4365 9.4365 9.5884 9.5884 9.6420 9.6420 9.7491 9.7491 10.1234 10.1234 10.8459 10.8459 12.0534 12.0534 13.0091 13.0091 13.2305 13.2305 14.5961 14.5961 14.9468 14.9468 k = 0.0639 0.6085 0.5030 ( 2743 PWs) bands (ev): 1.9471 1.9471 3.3229 3.3229 5.8796 5.8796 6.8312 6.8312 7.9975 7.9975 8.2700 8.2700 8.5778 8.5778 8.6901 8.6901 9.1722 9.1722 9.4294 9.4294 9.6051 9.6051 9.6415 9.6415 9.7591 9.7591 10.0694 10.0694 10.8415 10.8415 12.0939 12.0939 12.9984 12.9984 13.2311 13.2311 14.6023 14.6023 14.9566 14.9567 k = 0.0479 0.6047 0.5073 ( 2745 PWs) bands (ev): 1.9422 1.9422 3.3290 3.3290 5.9278 5.9278 6.7728 6.7728 7.9939 7.9939 8.3003 8.3003 8.5516 8.5516 8.6935 8.6935 9.1815 9.1815 9.4226 9.4226 9.6185 9.6185 9.6411 9.6411 9.7745 9.7745 10.0200 10.0200 10.8380 10.8380 12.1271 12.1271 12.9886 12.9886 13.2318 13.2318 14.6067 14.6067 14.9378 14.9656 k = 0.0319 0.6009 0.5116 ( 2745 PWs) bands (ev): 1.9386 1.9386 3.3333 3.3333 5.9680 5.9680 6.7253 6.7253 7.9912 7.9912 8.3270 8.3270 8.5275 8.5275 8.6962 8.6962 9.1887 9.1887 9.4170 9.4170 9.6281 9.6281 9.6406 9.6406 9.7947 9.7947 9.9761 9.9761 10.8354 10.8354 12.1519 12.1519 12.9807 12.9807 13.2324 13.2324 14.6097 14.6097 14.9229 14.9229 k = 0.0160 0.5971 0.5160 ( 2751 PWs) bands (ev): 1.9365 1.9365 3.3358 3.3358 5.9952 5.9952 6.6937 6.6937 7.9897 7.9897 8.3468 8.3468 8.5091 8.5091 8.6980 8.6980 9.1933 9.1933 9.4133 9.4133 9.6341 9.6341 9.6396 9.6396 9.8158 9.8158 9.9411 9.9411 10.8338 10.8338 12.1671 12.1671 12.9756 12.9756 13.2328 13.2328 14.6114 14.6114 14.9140 14.9140 k = 0.0000 0.5933 0.5203 ( 2752 PWs) bands (ev): 1.9357 1.9357 3.3366 3.3366 6.0049 6.0049 6.6826 6.6826 7.9891 7.9891 8.3545 8.3545 8.5019 8.5019 8.6985 8.6985 9.1949 9.1949 9.4120 9.4120 9.6373 9.6373 9.6380 9.6380 9.8266 9.8266 9.9259 9.9259 10.8333 10.8333 12.1723 12.1723 12.9738 12.9738 13.2330 13.2330 14.6119 14.6119 14.9110 14.9110 k = 0.0000 0.5933 0.5203 ( 2752 PWs) bands (ev): 1.9357 1.9357 3.3366 3.3366 6.0049 6.0049 6.6826 6.6826 7.9891 7.9891 8.3545 8.3545 8.5019 8.5019 8.6985 8.6985 9.1949 9.1949 9.4120 9.4120 9.6373 9.6373 9.6380 9.6380 9.8266 9.8266 9.9259 9.9259 10.8333 10.8333 12.1723 12.1723 12.9738 12.9738 13.2330 13.2330 14.6119 14.6119 14.9110 14.9111 k = 0.0060 0.5824 0.5327 ( 2750 PWs) bands (ev): 1.9361 1.9361 3.3379 3.3379 6.0061 6.0061 6.6818 6.6818 7.9879 7.9879 8.3557 8.3557 8.5023 8.5023 8.6973 8.6973 9.1938 9.1938 9.4102 9.4102 9.6327 9.6327 9.6455 9.6455 9.8246 9.8246 9.9268 9.9268 10.8339 10.8339 12.1722 12.1722 12.9446 12.9446 13.2649 13.2649 14.6078 14.6078 14.8547 14.8547 k = 0.0119 0.5716 0.5451 ( 2750 PWs) bands (ev): 1.9373 1.9373 3.3419 3.3419 6.0096 6.0096 6.6797 6.6797 7.9843 7.9843 8.3593 8.3593 8.5035 8.5035 8.6937 8.6937 9.1906 9.1906 9.4047 9.4047 9.6307 9.6307 9.6560 9.6560 9.8189 9.8189 9.9297 9.9297 10.8356 10.8356 12.1719 12.1719 12.8805 12.8805 13.3373 13.3373 14.5913 14.5913 14.7806 14.7806 k = 0.0179 0.5607 0.5575 ( 2748 PWs) bands (ev): 1.9392 1.9392 3.3485 3.3485 6.0154 6.0154 6.6762 6.6762 7.9786 7.9786 8.3649 8.3649 8.5055 8.5055 8.6878 8.6878 9.1855 9.1855 9.3961 9.3961 9.6316 9.6316 9.6684 9.6684 9.8099 9.8099 9.9342 9.9342 10.8383 10.8383 12.1713 12.1713 12.8058 12.8058 13.4258 13.4258 14.5499 14.5499 14.7252 14.7252 k = 0.0238 0.5498 0.5699 ( 2748 PWs) bands (ev): 1.9419 1.9419 3.3576 3.3576 6.0234 6.0234 6.6712 6.6712 7.9711 7.9711 8.3722 8.3722 8.5082 8.5082 8.6796 8.6796 9.1788 9.1788 9.3848 9.3848 9.6347 9.6347 9.6824 9.6824 9.7983 9.7983 9.9402 9.9402 10.8416 10.8416 12.1704 12.1704 12.7291 12.7291 13.5218 13.5218 14.4775 14.4775 14.6979 14.6979 k = 0.0298 0.5390 0.5823 ( 2748 PWs) bands (ev): 1.9454 1.9454 3.3694 3.3694 6.0336 6.0336 6.6648 6.6648 7.9624 7.9624 8.3808 8.3808 8.5117 8.5117 8.6692 8.6692 9.1707 9.1707 9.3713 9.3713 9.6390 9.6390 9.6974 9.6974 9.7851 9.7851 9.9476 9.9476 10.8451 10.8451 12.1689 12.1689 12.6534 12.6534 13.6222 13.6222 14.3867 14.3867 14.6879 14.6879 k = 0.0357 0.5281 0.5946 ( 2746 PWs) bands (ev): 1.9496 1.9496 3.3838 3.3838 6.0459 6.0459 6.6569 6.6569 7.9528 7.9528 8.3903 8.3903 8.5160 8.5160 8.6568 8.6568 9.1617 9.1617 9.3564 9.3564 9.6427 9.6427 9.7130 9.7130 9.7720 9.7720 9.9561 9.9561 10.8481 10.8481 12.1667 12.1667 12.5800 12.5800 13.7257 13.7257 14.2886 14.2886 14.6855 14.6855 k = 0.0417 0.5172 0.6070 ( 2744 PWs) bands (ev): 1.9545 1.9545 3.4008 3.4008 6.0602 6.0602 6.6475 6.6475 7.9428 7.9428 8.4003 8.4003 8.5208 8.5208 8.6424 8.6424 9.1520 9.1520 9.3403 9.3403 9.6435 9.6435 9.7287 9.7287 9.7613 9.7613 9.9656 9.9656 10.8502 10.8502 12.1635 12.1635 12.5097 12.5097 13.8314 13.8314 14.1886 14.1886 14.6868 14.6868 k = 0.0476 0.5064 0.6194 ( 2748 PWs) bands (ev): 1.9601 1.9601 3.4203 3.4203 6.0765 6.0765 6.6366 6.6366 7.9329 7.9329 8.4103 8.4103 8.5263 8.5263 8.6263 8.6263 9.1418 9.1418 9.3235 9.3235 9.6385 9.6385 9.7437 9.7437 9.7566 9.7566 9.9760 9.9760 10.8509 10.8509 12.1591 12.1591 12.4428 12.4428 13.9388 13.9388 14.0895 14.0895 14.6902 14.6902 k = 0.0536 0.4955 0.6318 ( 2746 PWs) bands (ev): 1.9663 1.9663 3.4424 3.4424 6.0944 6.0944 6.6242 6.6242 7.9234 7.9234 8.4202 8.4202 8.5322 8.5322 8.6086 8.6086 9.1316 9.1316 9.3063 9.3063 9.6263 9.6263 9.7533 9.7533 9.7637 9.7637 9.9871 9.9871 10.8496 10.8496 12.1530 12.1530 12.3796 12.3796 13.9927 13.9927 14.0481 14.0481 14.6951 14.6951 k = 0.0595 0.4846 0.6442 ( 2746 PWs) bands (ev): 1.9732 1.9732 3.4669 3.4669 6.1140 6.1140 6.6104 6.6104 7.9146 7.9146 8.4294 8.4294 8.5385 8.5385 8.5897 8.5897 9.1214 9.1214 9.2890 9.2890 9.6076 9.6076 9.7608 9.7608 9.7782 9.7782 9.9987 9.9987 10.8459 10.8459 12.1449 12.1449 12.3202 12.3202 13.9011 13.9011 14.1572 14.1572 14.7012 14.7012 k = 0.0655 0.4738 0.6566 ( 2746 PWs) bands (ev): 1.9807 1.9807 3.4940 3.4940 6.1349 6.1349 6.5951 6.5951 7.9068 7.9068 8.4377 8.4377 8.5450 8.5450 8.5698 8.5698 9.1115 9.1115 9.2717 9.2717 9.5846 9.5846 9.7711 9.7711 9.7932 9.7932 10.0108 10.0108 10.8396 10.8396 12.1343 12.1343 12.2645 12.2645 13.8149 13.8149 14.2668 14.2668 14.7082 14.7082 k = 0.0714 0.4629 0.6690 ( 2742 PWs) bands (ev): 1.9888 1.9888 3.5235 3.5235 6.1570 6.1570 6.5784 6.5784 7.9003 7.9003 8.4446 8.4446 8.5479 8.5479 8.5534 8.5534 9.1019 9.1019 9.2547 9.2547 9.5589 9.5589 9.7831 9.7831 9.8078 9.8078 10.0231 10.0231 10.8302 10.8302 12.1207 12.1207 12.2127 12.2127 13.7356 13.7356 14.3758 14.3758 14.7162 14.7162 k = 0.0774 0.4520 0.6814 ( 2740 PWs) bands (ev): 1.9973 1.9973 3.5554 3.5554 6.1801 6.1801 6.5603 6.5603 7.8951 7.8951 8.4488 8.4488 8.5297 8.5297 8.5589 8.5589 9.0929 9.0929 9.2381 9.2381 9.5316 9.5316 9.7959 9.7959 9.8220 9.8220 10.0355 10.0355 10.8177 10.8177 12.1037 12.1037 12.1647 12.1647 13.6642 13.6642 14.4830 14.4830 14.7253 14.7253 k = 0.0833 0.4412 0.6938 ( 2740 PWs) bands (ev): 2.0064 2.0064 3.5896 3.5896 6.2038 6.2038 6.5410 6.5410 7.8914 7.8914 8.4484 8.4484 8.5134 8.5134 8.5654 8.5654 9.0845 9.0845 9.2220 9.2220 9.5035 9.5035 9.8086 9.8086 9.8355 9.8355 10.0479 10.0479 10.8021 10.8021 12.0826 12.0826 12.1206 12.1206 13.6015 13.6015 14.5863 14.5863 14.7364 14.7364 k = 0.0893 0.4303 0.7061 ( 2742 PWs) bands (ev): 2.0158 2.0158 3.6261 3.6261 6.2279 6.2279 6.5206 6.5206 7.8893 7.8893 8.4401 8.4401 8.5034 8.5034 8.5716 8.5716 9.0767 9.0767 9.2065 9.2065 9.4751 9.4751 9.8208 9.8208 9.8485 9.8485 10.0601 10.0601 10.7835 10.7835 12.0562 12.0562 12.0811 12.0811 13.5482 13.5482 14.6788 14.6788 14.7543 14.7543 k = 0.0952 0.4194 0.7185 ( 2746 PWs) bands (ev): 2.0257 2.0257 3.6650 3.6650 6.2519 6.2519 6.4990 6.4990 7.8889 7.8889 8.4237 8.4237 8.5003 8.5003 8.5773 8.5773 9.0695 9.0695 9.1918 9.1918 9.4468 9.4468 9.8320 9.8320 9.8609 9.8609 10.0720 10.0720 10.7620 10.7620 12.0242 12.0242 12.0464 12.0464 13.5046 13.5046 14.7319 14.7319 14.8048 14.8048 k = 0.1012 0.4086 0.7309 ( 2742 PWs) bands (ev): 2.0359 2.0359 3.7060 3.7060 6.2756 6.2756 6.4766 6.4766 7.8902 7.8902 8.4026 8.4026 8.5010 8.5010 8.5825 8.5825 9.0630 9.0630 9.1778 9.1778 9.4189 9.4189 9.8419 9.8419 9.8728 9.8728 10.0835 10.0835 10.7379 10.7379 11.9891 11.9891 12.0137 12.0137 13.4710 13.4710 14.7504 14.7504 14.8790 14.8790 k = 0.1071 0.3977 0.7433 ( 2744 PWs) bands (ev): 2.0463 2.0463 3.7491 3.7491 6.2986 6.2986 6.4534 6.4534 7.8931 7.8931 8.3793 8.3793 8.5031 8.5031 8.5870 8.5870 9.0571 9.0571 9.1648 9.1648 9.3915 9.3915 9.8504 9.8504 9.8840 9.8840 10.0944 10.0944 10.7114 10.7114 11.9536 11.9536 11.9806 11.9806 13.4469 13.4469 14.7628 14.7628 14.9440 14.9440 k = 0.1131 0.3869 0.7557 ( 2742 PWs) bands (ev): 2.0570 2.0570 3.7943 3.7943 6.3203 6.3203 6.4297 6.4297 7.8977 7.8977 8.3554 8.3554 8.5055 8.5055 8.5908 8.5908 9.0517 9.0517 9.1527 9.1527 9.3651 9.3651 9.8573 9.8573 9.8945 9.8945 10.1048 10.1048 10.6831 10.6831 11.9183 11.9183 11.9466 11.9466 13.4322 13.4322 14.7741 14.7741 14.9926 14.9926 k = 0.1190 0.3760 0.7681 ( 2744 PWs) bands (ev): 2.0678 2.0678 3.8414 3.8414 6.3401 6.3401 6.4056 6.4056 7.9039 7.9039 8.3316 8.3316 8.5077 8.5077 8.5936 8.5936 9.0468 9.0468 9.1415 9.1415 9.3397 9.3397 9.8627 9.8627 9.9041 9.9041 10.1144 10.1144 10.6532 10.6532 11.8833 11.8833 11.9121 11.9121 13.4261 13.4261 14.7850 14.7850 15.0257 15.0257 k = 0.1250 0.3651 0.7805 ( 2738 PWs) bands (ev): 2.0788 2.0788 3.8905 3.8905 6.3570 6.3570 6.3821 6.3821 7.9116 7.9116 8.3085 8.3085 8.5096 8.5096 8.5956 8.5956 9.0424 9.0424 9.1314 9.1314 9.3155 9.3155 9.8668 9.8668 9.9127 9.9127 10.1232 10.1232 10.6220 10.6220 11.8484 11.8484 11.8780 11.8780 13.4280 13.4280 14.7958 14.7958 15.0481 15.0481 k = 0.1310 0.3543 0.7929 ( 2744 PWs) bands (ev): 2.0898 2.0898 3.9413 3.9413 6.3537 6.3537 6.3759 6.3759 7.9206 7.9206 8.2867 8.2867 8.5110 8.5110 8.5965 8.5965 9.0381 9.0381 9.1222 9.1222 9.2927 9.2927 9.8695 9.8695 9.9202 9.9202 10.1311 10.1311 10.5900 10.5900 11.8136 11.8136 11.8448 11.8448 13.4369 13.4369 14.8065 14.8065 15.0651 15.0651 k = 0.1369 0.3434 0.8052 ( 2742 PWs) bands (ev): 2.1007 2.1007 3.9938 3.9938 6.3303 6.3303 6.3867 6.3867 7.9310 7.9310 8.2666 8.2666 8.5118 8.5118 8.5965 8.5965 9.0341 9.0341 9.1140 9.1140 9.2714 9.2714 9.8711 9.8711 9.9264 9.9264 10.1381 10.1381 10.5573 10.5573 11.7792 11.7792 11.8128 11.8128 13.4522 13.4522 14.8171 14.8171 15.0806 15.0806 k = 0.1429 0.3325 0.8176 ( 2738 PWs) bands (ev): 2.1116 2.1116 4.0478 4.0478 6.3061 6.3061 6.3949 6.3949 7.9425 7.9425 8.2486 8.2486 8.5123 8.5123 8.5956 8.5956 9.0303 9.0303 9.1068 9.1068 9.2516 9.2516 9.8716 9.8716 9.9314 9.9314 10.1441 10.1441 10.5244 10.5244 11.7459 11.7459 11.7820 11.7820 13.4731 13.4731 14.8277 14.8277 15.0971 15.0971 k = 0.1488 0.3217 0.8300 ( 2742 PWs) bands (ev): 2.1224 2.1224 4.1033 4.1033 6.2821 6.2821 6.3991 6.3991 7.9551 7.9551 8.2331 8.2331 8.5122 8.5122 8.5936 8.5936 9.0264 9.0264 9.1004 9.1004 9.2335 9.2335 9.8713 9.8713 9.9350 9.9350 10.1491 10.1491 10.4915 10.4915 11.7139 11.7139 11.7524 11.7524 13.4985 13.4985 14.8382 14.8382 15.1161 15.1161 k = 0.1548 0.3108 0.8424 ( 2750 PWs) bands (ev): 2.1329 2.1329 4.1599 4.1599 6.2586 6.2586 6.3990 6.3990 7.9685 7.9685 8.2203 8.2203 8.5118 8.5118 8.5906 8.5906 9.0227 9.0227 9.0950 9.0950 9.2170 9.2170 9.8703 9.8703 9.9373 9.9373 10.1530 10.1530 10.4588 10.4588 11.6839 11.6839 11.7241 11.7241 13.5278 13.5278 14.8486 14.8486 15.1384 15.1384 k = 0.1607 0.2999 0.8548 ( 2748 PWs) bands (ev): 2.1432 2.1432 4.2175 4.2175 6.2357 6.2357 6.3941 6.3941 7.9826 7.9826 8.2106 8.2106 8.5109 8.5109 8.5868 8.5868 9.0190 9.0190 9.0903 9.0903 9.2021 9.2021 9.8690 9.8690 9.9383 9.9383 10.1559 10.1559 10.4265 10.4265 11.6560 11.6560 11.6970 11.6970 13.5602 13.5602 14.8588 14.8588 15.1644 15.1644 k = 0.1667 0.2891 0.8672 ( 2752 PWs) bands (ev): 2.1531 2.1531 4.2760 4.2760 6.2136 6.2136 6.3845 6.3845 7.9972 7.9972 8.2042 8.2042 8.5097 8.5097 8.5821 8.5821 9.0155 9.0155 9.0863 9.0863 9.1887 9.1887 9.8673 9.8673 9.9381 9.9381 10.1577 10.1577 10.3950 10.3950 11.6304 11.6304 11.6713 11.6713 13.5948 13.5948 14.8689 14.8689 15.1943 15.1943 k = 0.1726 0.2782 0.8796 ( 2750 PWs) bands (ev): 2.1627 2.1627 4.3350 4.3350 6.1925 6.1925 6.3700 6.3700 8.0122 8.0122 8.2009 8.2009 8.5083 8.5083 8.5766 8.5766 9.0123 9.0123 9.0830 9.0830 9.1766 9.1766 9.8655 9.8655 9.9366 9.9366 10.1586 10.1586 10.3645 10.3645 11.6073 11.6073 11.6471 11.6471 13.6307 13.6307 14.8789 14.8789 15.2280 15.2280 k = 0.1786 0.2673 0.8920 ( 2748 PWs) bands (ev): 2.1718 2.1718 4.3942 4.3942 6.1724 6.1724 6.3510 6.3510 8.0273 8.0273 8.2007 8.2007 8.5065 8.5065 8.5704 8.5704 9.0095 9.0095 9.0802 9.0802 9.1657 9.1657 9.8639 9.8639 9.9341 9.9341 10.1584 10.1584 10.3351 10.3351 11.5866 11.5866 11.6245 11.6245 13.6671 13.6671 14.8890 14.8890 15.2650 15.2650 k = 0.1845 0.2565 0.9044 ( 2748 PWs) bands (ev): 2.1804 2.1804 4.4533 4.4533 6.1534 6.1534 6.3277 6.3277 8.0424 8.0424 8.2035 8.2035 8.5045 8.5045 8.5636 8.5636 9.0073 9.0073 9.0779 9.0779 9.1558 9.1558 9.8624 9.8624 9.9305 9.9305 10.1574 10.1574 10.3071 10.3071 11.5683 11.5683 11.6035 11.6035 13.7030 13.7030 14.8994 14.8994 15.2993 15.2993 k = 0.1905 0.2456 0.9167 ( 2744 PWs) bands (ev): 2.1884 2.1884 4.5119 4.5119 6.1358 6.1358 6.3006 6.3006 8.0572 8.0572 8.2089 8.2089 8.5023 8.5023 8.5562 8.5562 9.0059 9.0059 9.0761 9.0761 9.1466 9.1466 9.8612 9.8612 9.9261 9.9261 10.1557 10.1557 10.2809 10.2809 11.5522 11.5522 11.5843 11.5843 13.7376 13.7376 14.9104 14.9104 15.2822 15.2822 k = 0.1964 0.2347 0.9291 ( 2752 PWs) bands (ev): 2.1959 2.1959 4.5693 4.5693 6.1195 6.1195 6.2706 6.2706 8.0715 8.0715 8.2165 8.2165 8.4999 8.4999 8.5484 8.5484 9.0054 9.0054 9.0745 9.0745 9.1379 9.1379 9.8604 9.8604 9.9209 9.9209 10.1533 10.1533 10.2564 10.2564 11.5382 11.5382 11.5668 11.5668 13.7701 13.7701 14.9225 14.9225 15.2516 15.2516 k = 0.2024 0.2239 0.9415 ( 2754 PWs) bands (ev): 2.2027 2.2027 4.6251 4.6251 6.1046 6.1046 6.2384 6.2384 8.0851 8.0851 8.2259 8.2259 8.4974 8.4974 8.5404 8.5404 9.0059 9.0059 9.0733 9.0733 9.1296 9.1296 9.8601 9.8601 9.9152 9.9152 10.1504 10.1504 10.2341 10.2341 11.5261 11.5261 11.5512 11.5512 13.7996 13.7996 14.9359 14.9359 15.2253 15.2253 k = 0.2083 0.2130 0.9539 ( 2756 PWs) bands (ev): 2.2088 2.2088 4.6784 4.6784 6.0912 6.0912 6.2050 6.2050 8.0978 8.0978 8.2366 8.2366 8.4947 8.4947 8.5323 8.5323 9.0075 9.0075 9.0723 9.0723 9.1215 9.1215 9.8601 9.8601 9.9091 9.9091 10.1471 10.1471 10.2141 10.2141 11.5160 11.5160 11.5374 11.5374 13.8256 13.8256 14.9510 14.9510 15.2041 15.2041 k = 0.2143 0.2022 0.9663 ( 2756 PWs) bands (ev): 2.2142 2.2142 4.7283 4.7283 6.0794 6.0794 6.1718 6.1718 8.1093 8.1093 8.2479 8.2479 8.4919 8.4919 8.5243 8.5243 9.0102 9.0102 9.0714 9.0714 9.1136 9.1136 9.8607 9.8607 9.9029 9.9029 10.1437 10.1437 10.1966 10.1966 11.5075 11.5075 11.5255 11.5255 13.8477 13.8477 14.9675 14.9675 15.1879 15.1879 k = 0.2202 0.1913 0.9787 ( 2756 PWs) bands (ev): 2.2188 2.2188 4.7739 4.7739 6.0690 6.0690 6.1402 6.1402 8.1195 8.1195 8.2593 8.2593 8.4890 8.4890 8.5168 8.5168 9.0139 9.0139 9.0706 9.0706 9.1058 9.1058 9.8616 9.8616 9.8967 9.8967 10.1405 10.1405 10.1816 10.1816 11.5006 11.5006 11.5155 11.5155 13.8657 13.8657 14.9850 14.9850 15.1763 15.1763 k = 0.2262 0.1804 0.9911 ( 2750 PWs) bands (ev): 2.2226 2.2226 4.8139 4.8139 6.0600 6.0600 6.1116 6.1116 8.1281 8.1281 8.2701 8.2701 8.4860 8.4860 8.5103 8.5103 9.0184 9.0184 9.0698 9.0698 9.0985 9.0985 9.8629 9.8629 9.8907 9.8907 10.1377 10.1377 10.1692 10.1692 11.4951 11.4951 11.5074 11.5074 13.8799 13.8799 15.0022 15.0022 15.1687 15.1687 k = 0.2321 0.1696 1.0035 ( 2744 PWs) bands (ev): 2.2256 2.2256 4.8469 4.8469 6.0520 6.0520 6.0882 6.0882 8.1350 8.1350 8.2797 8.2797 8.4828 8.4828 8.5050 8.5050 9.0235 9.0235 9.0688 9.0688 9.0918 9.0918 9.8646 9.8646 9.8852 9.8852 10.1353 10.1353 10.1595 10.1595 11.4910 11.4910 11.5010 11.5010 13.8904 13.8904 15.0178 15.0178 15.1647 15.1647 k = 0.2381 0.1587 1.0159 ( 2752 PWs) bands (ev): 2.2278 2.2278 4.8718 4.8718 6.0446 6.0446 6.0717 6.0717 8.1400 8.1400 8.2872 8.2872 8.4799 8.4799 8.5013 8.5013 9.0284 9.0284 9.0673 9.0673 9.0863 9.0863 9.8666 9.8666 9.8803 9.8803 10.1336 10.1336 10.1523 10.1523 11.4881 11.4881 11.4965 11.4965 13.8975 13.8975 15.0300 15.0300 15.1632 15.1632 k = 0.2440 0.1478 1.0282 ( 2754 PWs) bands (ev): 2.2291 2.2291 4.8872 4.8872 6.0386 6.0386 6.0628 6.0628 8.1431 8.1431 8.2921 8.2921 8.4778 8.4778 8.4992 8.4992 9.0324 9.0324 9.0657 9.0657 9.0828 9.0828 9.8691 9.8691 9.8760 9.8760 10.1327 10.1327 10.1479 10.1479 11.4864 11.4864 11.4937 11.4937 13.9016 13.9016 15.0377 15.0377 15.1632 15.1632 k = 0.2500 0.1370 1.0406 ( 2760 PWs) bands (ev): 2.2295 2.2295 4.8925 4.8925 6.0361 6.0361 6.0602 6.0602 8.1441 8.1441 8.2937 8.2937 8.4771 8.4771 8.4985 8.4985 9.0340 9.0340 9.0649 9.0649 9.0816 9.0816 9.8715 9.8715 9.8730 9.8730 10.1324 10.1324 10.1464 10.1464 11.4858 11.4858 11.4927 11.4927 13.9030 13.9030 15.0403 15.0403 15.1634 15.1634 k = 0.2500 0.1370 1.0406 ( 2760 PWs) bands (ev): 2.2295 2.2295 4.8925 4.8925 6.0361 6.0361 6.0602 6.0602 8.1441 8.1441 8.2937 8.2937 8.4771 8.4771 8.4985 8.4985 9.0340 9.0340 9.0649 9.0649 9.0816 9.0816 9.8715 9.8715 9.8730 9.8730 10.1324 10.1324 10.1464 10.1464 11.4858 11.4858 11.4927 11.4927 13.9030 13.9030 15.0403 15.0403 15.1634 15.1634 k = 0.2632 0.1442 1.0324 ( 2753 PWs) bands (ev): 2.2294 2.2294 4.8914 4.8914 6.0367 6.0367 6.0609 6.0609 8.1419 8.1419 8.2948 8.2948 8.4664 8.4664 8.5099 8.5099 9.0334 9.0334 9.0640 9.0640 9.0831 9.0831 9.8678 9.8678 9.8768 9.8768 10.1326 10.1326 10.1467 10.1467 11.4854 11.4854 11.4935 11.4935 13.9058 13.9058 15.0397 15.0397 15.1633 15.1633 k = 0.2763 0.1514 1.0242 ( 2755 PWs) bands (ev): 2.2291 2.2291 4.8878 4.8878 6.0383 6.0383 6.0633 6.0633 8.1351 8.1351 8.2979 8.2979 8.4507 8.4507 8.5282 8.5282 9.0317 9.0317 9.0619 9.0619 9.0860 9.0860 9.8633 9.8633 9.8819 9.8819 10.1326 10.1326 10.1479 10.1479 11.4825 11.4825 11.4972 11.4972 13.9139 13.9139 15.0376 15.0376 15.1636 15.1636 k = 0.2895 0.1586 1.0160 ( 2753 PWs) bands (ev): 2.2288 2.2288 4.8813 4.8813 6.0408 6.0408 6.0683 6.0683 8.1242 8.1242 8.3017 8.3017 8.4366 8.4366 8.5473 8.5473 9.0293 9.0293 9.0591 9.0591 9.0897 9.0897 9.8585 9.8585 9.8877 9.8877 10.1324 10.1324 10.1504 10.1504 11.4790 11.4790 11.5022 11.5022 13.9272 13.9272 15.0337 15.0337 15.1649 15.1649 k = 0.3026 0.1658 1.0078 ( 2759 PWs) bands (ev): 2.2284 2.2284 4.8716 4.8716 6.0437 6.0437 6.0768 6.0768 8.1097 8.1097 8.3046 8.3046 8.4255 8.4255 8.5666 8.5666 9.0262 9.0262 9.0558 9.0558 9.0937 9.0937 9.8536 9.8536 9.8943 9.8943 10.1319 10.1319 10.1544 10.1544 11.4753 11.4753 11.5079 11.5079 13.9452 13.9452 15.0276 15.0276 15.1675 15.1675 k = 0.3158 0.1730 0.9995 ( 2757 PWs) bands (ev): 2.2281 2.2281 4.8585 4.8585 6.0466 6.0466 6.0892 6.0892 8.0923 8.0923 8.3049 8.3049 8.4188 8.4188 8.5857 8.5857 9.0227 9.0227 9.0523 9.0523 9.0974 9.0974 9.8484 9.8484 9.9017 9.9017 10.1312 10.1312 10.1597 10.1597 11.4716 11.4716 11.5143 11.5143 13.9676 13.9676 15.0193 15.0193 15.1716 15.1716 k = 0.3289 0.1802 0.9913 ( 2765 PWs) bands (ev): 2.2279 2.2279 4.8418 4.8418 6.0497 6.0497 6.1058 6.1058 8.0726 8.0726 8.3012 8.3012 8.4170 8.4170 8.6046 8.6046 9.0187 9.0187 9.0486 9.0486 9.1009 9.1009 9.8432 9.8432 9.9099 9.9099 10.1303 10.1303 10.1665 10.1665 11.4679 11.4679 11.5215 11.5215 13.9939 13.9939 15.0084 15.0084 15.1768 15.1768 k = 0.3421 0.1874 0.9831 ( 2769 PWs) bands (ev): 2.2279 2.2279 4.8216 4.8216 6.0530 6.0530 6.1263 6.1263 8.0511 8.0511 8.2935 8.2935 8.4200 8.4200 8.6230 8.6230 9.0143 9.0143 9.0447 9.0447 9.1039 9.1039 9.8379 9.8379 9.9190 9.9190 10.1293 10.1293 10.1745 10.1745 11.4643 11.4643 11.5292 11.5292 14.0235 14.0235 14.9949 14.9949 15.1824 15.1824 k = 0.3553 0.1946 0.9749 ( 2765 PWs) bands (ev): 2.2281 2.2281 4.7980 4.7980 6.0567 6.0567 6.1507 6.1507 8.0282 8.0282 8.2828 8.2828 8.4265 8.4265 8.6409 8.6409 9.0096 9.0096 9.0406 9.0406 9.1064 9.1064 9.8327 9.8327 9.9289 9.9289 10.1284 10.1284 10.1839 10.1839 11.4607 11.4607 11.5377 11.5377 14.0561 14.0561 14.9788 14.9788 15.1866 15.1866 k = 0.3684 0.2018 0.9667 ( 2761 PWs) bands (ev): 2.2284 2.2284 4.7712 4.7712 6.0608 6.0608 6.1786 6.1786 8.0042 8.0042 8.2701 8.2701 8.4353 8.4353 8.6580 8.6580 9.0044 9.0044 9.0364 9.0364 9.1084 9.1084 9.8276 9.8276 9.9398 9.9398 10.1275 10.1275 10.1946 10.1946 11.4572 11.4572 11.5469 11.5469 14.0911 14.0911 14.9603 14.9603 15.1869 15.1869 k = 0.3816 0.2091 0.9584 ( 2759 PWs) bands (ev): 2.2291 2.2291 4.7414 4.7414 6.0654 6.0654 6.2097 6.2097 7.9793 7.9793 8.2563 8.2563 8.4454 8.4454 8.6742 8.6742 8.9990 8.9990 9.0320 9.0320 9.1099 9.1099 9.8226 9.8226 9.9515 9.9515 10.1267 10.1267 10.2065 10.2065 11.4538 11.4538 11.5568 11.5568 14.1280 14.1280 14.9396 14.9396 15.1797 15.1797 k = 0.3947 0.2163 0.9502 ( 2757 PWs) bands (ev): 2.2299 2.2299 4.7089 4.7089 6.0704 6.0704 6.2435 6.2435 7.9540 7.9540 8.2420 8.2420 8.4562 8.4562 8.6892 8.6892 8.9935 8.9935 9.0273 9.0273 9.1109 9.1109 9.8179 9.8179 9.9640 9.9640 10.1258 10.1258 10.2196 10.2196 11.4506 11.4506 11.5673 11.5673 14.1663 14.1663 14.9169 14.9169 15.1614 15.1614 k = 0.4079 0.2235 0.9420 ( 2760 PWs) bands (ev): 2.2310 2.2310 4.6742 4.6742 6.0760 6.0760 6.2796 6.2796 7.9283 7.9283 8.2277 8.2277 8.4672 8.4672 8.7028 8.7028 8.9879 8.9879 9.0225 9.0225 9.1114 9.1114 9.8135 9.8135 9.9773 9.9773 10.1250 10.1250 10.2338 10.2338 11.4476 11.4476 11.5785 11.5785 14.2057 14.2057 14.8926 14.8926 15.1294 15.1294 k = 0.4211 0.2307 0.9338 ( 2768 PWs) bands (ev): 2.2324 2.2324 4.6375 4.6375 6.0821 6.0821 6.3176 6.3176 7.9025 7.9025 8.2135 8.2135 8.4784 8.4784 8.7147 8.7147 8.9825 8.9825 9.0174 9.0174 9.1115 9.1115 9.8094 9.8094 9.9912 9.9912 10.1242 10.1242 10.2490 10.2490 11.4448 11.4448 11.5902 11.5902 14.2457 14.2457 14.8670 14.8670 15.0831 15.0831 k = 0.4342 0.2379 0.9256 ( 2768 PWs) bands (ev): 2.2339 2.2339 4.5992 4.5992 6.0888 6.0888 6.3570 6.3570 7.8769 7.8769 8.1999 8.1999 8.4894 8.4894 8.7246 8.7246 8.9777 8.9777 9.0122 9.0122 9.1111 9.1111 9.8059 9.8059 10.0059 10.0059 10.1235 10.1235 10.2651 10.2651 11.4423 11.4423 11.6025 11.6025 14.2859 14.2859 14.8406 14.8406 15.0240 15.0240 k = 0.4474 0.2451 0.9173 ( 2770 PWs) bands (ev): 2.2356 2.2356 4.5597 4.5597 6.0961 6.0961 6.3972 6.3972 7.8516 7.8516 8.1871 8.1871 8.5001 8.5001 8.7321 8.7321 8.9736 8.9736 9.0070 9.0070 9.1105 9.1105 9.8028 9.8028 10.0211 10.0211 10.1229 10.1229 10.2820 10.2820 11.4401 11.4401 11.6155 11.6155 14.3254 14.3254 14.8134 14.8134 14.9555 14.9555 k = 0.4605 0.2523 0.9091 ( 2772 PWs) bands (ev): 2.2373 2.2373 4.5194 4.5194 6.1039 6.1039 6.4378 6.4378 7.8268 7.8268 8.1753 8.1753 8.5105 8.5105 8.7369 8.7369 8.9707 8.9707 9.0017 9.0017 9.1096 9.1096 9.8002 9.8002 10.0368 10.0368 10.1223 10.1223 10.2995 10.2995 11.4381 11.4381 11.6291 11.6291 14.3630 14.3630 14.7855 14.7855 14.8818 14.8818 k = 0.4737 0.2595 0.9009 ( 2774 PWs) bands (ev): 2.2390 2.2390 4.4786 4.4786 6.1124 6.1124 6.4781 6.4781 7.8027 7.8027 8.1649 8.1649 8.5203 8.5203 8.7385 8.7385 8.9688 8.9688 8.9969 8.9969 9.1085 9.1085 9.7982 9.7982 10.0530 10.0530 10.1217 10.1217 10.3175 10.3175 11.4366 11.4366 11.6433 11.6433 14.3958 14.3958 14.7554 14.7554 14.8103 14.8103 k = 0.4868 0.2667 0.8927 ( 2778 PWs) bands (ev): 2.2405 2.2405 4.4376 4.4376 6.1215 6.1215 6.5177 6.5177 7.7795 7.7795 8.1560 8.1560 8.5295 8.5295 8.7368 8.7368 8.9677 8.9677 8.9932 8.9932 9.1071 9.1071 9.7968 9.7968 10.0694 10.0694 10.1212 10.1212 10.3357 10.3357 11.4354 11.4354 11.6582 11.6582 14.4169 14.4169 14.7176 14.7176 14.7557 14.7557 k = 0.5000 0.2739 0.8845 ( 2776 PWs) bands (ev): 2.2419 2.2419 4.3969 4.3969 6.1312 6.1312 6.5559 6.5559 7.7574 7.7574 8.1490 8.1490 8.5380 8.5380 8.7319 8.7319 8.9664 8.9664 8.9916 8.9916 9.1057 9.1057 9.7961 9.7961 10.0859 10.0859 10.1207 10.1207 10.3541 10.3541 11.4345 11.4345 11.6737 11.6737 14.4130 14.4130 14.6817 14.6817 14.7242 14.7242 k = 0.5000 0.2739 0.8845 ( 2776 PWs) bands (ev): 2.2419 2.2419 4.3969 4.3969 6.1312 6.1312 6.5559 6.5559 7.7574 7.7574 8.1490 8.1490 8.5380 8.5380 8.7319 8.7319 8.9664 8.9664 8.9916 8.9916 9.1057 9.1057 9.7961 9.7961 10.0859 10.0859 10.1207 10.1207 10.3541 10.3541 11.4345 11.4345 11.6737 11.6737 14.4130 14.4130 14.6817 14.6817 14.7242 14.7242 k = 0.5000 0.2739 0.8671 ( 2774 PWs) bands (ev): 2.2442 2.2442 4.3107 4.3107 6.1536 6.1536 6.6347 6.6347 7.7110 7.7110 8.1367 8.1367 8.5550 8.5550 8.7176 8.7176 8.9588 8.9588 8.9955 8.9955 9.1022 9.1022 9.7958 9.7958 10.1185 10.1185 10.1238 10.1238 10.3941 10.3941 11.4332 11.4332 11.7091 11.7091 14.3652 14.3652 14.6297 14.6297 14.6723 14.6723 k = 0.5000 0.2739 0.8498 ( 2774 PWs) bands (ev): 2.2462 2.2462 4.2233 4.2233 6.1782 6.1782 6.7134 6.7134 7.6625 7.6625 8.1253 8.1253 8.5721 8.5721 8.7024 8.7024 8.9471 8.9471 9.0040 9.0040 9.0980 9.0980 9.7968 9.7968 10.1183 10.1183 10.1629 10.1629 10.4366 10.4366 11.4318 11.4318 11.7486 11.7486 14.3129 14.3129 14.5788 14.5788 14.6205 14.6205 k = 0.5000 0.2739 0.8324 ( 2770 PWs) bands (ev): 2.2478 2.2478 4.1353 4.1353 6.2050 6.2050 6.7912 6.7912 7.6126 7.6126 8.1147 8.1147 8.5892 8.5892 8.6863 8.6863 8.9339 8.9339 9.0144 9.0144 9.0931 9.0931 9.7994 9.7994 10.1172 10.1172 10.2060 10.2060 10.4813 10.4813 11.4303 11.4303 11.7922 11.7922 14.2563 14.2563 14.5290 14.5290 14.5691 14.5691 k = 0.5000 0.2739 0.8151 ( 2762 PWs) bands (ev): 2.2488 2.2488 4.0470 4.0470 6.2340 6.2340 6.8676 6.8676 7.5620 7.5620 8.1048 8.1048 8.6059 8.6059 8.6700 8.6700 8.9200 8.9200 9.0261 9.0261 9.0875 9.0875 9.8032 9.8032 10.1160 10.1160 10.2522 10.2522 10.5282 10.5282 11.4287 11.4287 11.8401 11.8401 14.1957 14.1957 14.4803 14.4803 14.5188 14.5188 k = 0.5000 0.2739 0.7977 ( 2758 PWs) bands (ev): 2.2491 2.2491 3.9588 3.9588 6.2651 6.2651 6.9421 6.9421 7.5113 7.5113 8.0956 8.0956 8.6205 8.6205 8.6553 8.6553 8.9060 8.9060 9.0387 9.0387 9.0815 9.0815 9.8084 9.8084 10.1147 10.1147 10.3014 10.3014 10.5772 10.5772 11.4271 11.4271 11.8924 11.8924 14.1313 14.1313 14.4323 14.4323 14.4700 14.4700 k = 0.5000 0.2739 0.7804 ( 2758 PWs) bands (ev): 2.2484 2.2484 3.8710 3.8710 6.2983 6.2983 7.0143 7.0143 7.4610 7.4610 8.0872 8.0872 8.6217 8.6217 8.6536 8.6536 8.8918 8.8918 9.0514 9.0514 9.0757 9.0757 9.8150 9.8150 10.1134 10.1134 10.3534 10.3534 10.6281 10.6281 11.4255 11.4255 11.9490 11.9490 14.0635 14.0635 14.3842 14.3842 14.4238 14.4238 k = 0.5000 0.2739 0.7631 ( 2762 PWs) bands (ev): 2.2466 2.2466 3.7838 3.7838 6.3336 6.3336 7.0838 7.0838 7.4117 7.4117 8.0797 8.0797 8.6066 8.6066 8.6679 8.6679 8.8779 8.8779 9.0590 9.0590 9.0755 9.0755 9.8228 9.8228 10.1120 10.1120 10.4082 10.4082 10.6810 10.6810 11.4237 11.4237 12.0100 12.0100 13.9925 13.9925 14.3355 14.3355 14.3810 14.3810 k = 0.5000 0.2739 0.7457 ( 2766 PWs) bands (ev): 2.2436 2.2436 3.6973 3.6973 6.3709 6.3709 7.1504 7.1504 7.3639 7.3639 8.0731 8.0731 8.5877 8.5877 8.6857 8.6857 8.8646 8.8646 9.0546 9.0546 9.0876 9.0876 9.8319 9.8319 10.1107 10.1107 10.4657 10.4657 10.7356 10.7356 11.4219 11.4219 12.0753 12.0753 13.9186 13.9186 14.2857 14.2857 14.3420 14.3420 k = 0.5000 0.2739 0.7284 ( 2770 PWs) bands (ev): 2.2392 2.2392 3.6117 3.6117 6.4101 6.4101 7.2135 7.2135 7.3183 7.3183 8.0677 8.0677 8.5676 8.5676 8.7040 8.7040 8.8523 8.8523 9.0467 9.0467 9.1037 9.1037 9.8422 9.8422 10.1094 10.1094 10.5257 10.5257 10.7920 10.7920 11.4200 11.4200 12.1448 12.1448 13.8422 13.8422 14.2349 14.2349 14.3070 14.3070 k = 0.5000 0.2739 0.7110 ( 2770 PWs) bands (ev): 2.2333 2.2333 3.5272 3.5272 6.4513 6.4513 7.2632 7.2632 7.2849 7.2849 8.0635 8.0635 8.5468 8.5468 8.7218 8.7218 8.8419 8.8419 9.0378 9.0378 9.1213 9.1213 9.8536 9.8536 10.1082 10.1082 10.5883 10.5883 10.8502 10.8502 11.4181 11.4181 12.2183 12.2183 13.7636 13.7637 14.1833 14.1833 14.2758 14.2758 k = 0.5000 0.2739 0.6937 ( 2770 PWs) bands (ev): 2.2257 2.2257 3.4438 3.4438 6.4943 6.4943 7.2303 7.2303 7.3331 7.3331 8.0607 8.0607 8.5256 8.5256 8.7374 8.7374 8.8350 8.8350 9.0285 9.0285 9.1400 9.1400 9.8660 9.8660 10.1071 10.1071 10.6533 10.6533 10.9100 10.9100 11.4162 11.4162 12.2957 12.2957 13.6832 13.6832 14.1310 14.1310 14.2484 14.2484 k = 0.5000 0.2739 0.6763 ( 2770 PWs) bands (ev): 2.2162 2.2162 3.3618 3.3618 6.5391 6.5391 7.1919 7.1919 7.3859 7.3859 8.0596 8.0596 8.5042 8.5042 8.7478 8.7478 8.8344 8.8344 9.0188 9.0188 9.1597 9.1597 9.8793 9.8793 10.1062 10.1062 10.7208 10.7208 10.9716 10.9716 11.4143 11.4143 12.3765 12.3765 13.6012 13.6012 14.0781 14.0781 14.2251 14.2251 k = 0.5000 0.2739 0.6590 ( 2766 PWs) bands (ev): 2.2049 2.2049 3.2810 3.2810 6.5857 6.5857 7.1558 7.1558 7.4354 7.4354 8.0603 8.0603 8.4825 8.4825 8.7508 8.7508 8.8424 8.8424 9.0089 9.0089 9.1803 9.1803 9.8935 9.8935 10.1055 10.1055 10.7906 10.7906 11.0347 11.0347 11.4125 11.4125 12.4604 12.4604 13.5179 13.5179 14.0245 14.0245 14.2061 14.2061 k = 0.5000 0.2739 0.6417 ( 2766 PWs) bands (ev): 2.1917 2.1917 3.2017 3.2017 6.6339 6.6339 7.1226 7.1226 7.4815 7.4815 8.0629 8.0629 8.4608 8.4608 8.7472 8.7472 8.8581 8.8581 8.9992 8.9992 9.2016 9.2016 9.9084 9.9084 10.1050 10.1050 10.8625 10.8625 11.0993 11.0993 11.4109 11.4109 12.5467 12.5467 13.4335 13.4335 13.9700 13.9700 14.1919 14.1919 k = 0.5000 0.2739 0.6243 ( 2772 PWs) bands (ev): 2.1764 2.1764 3.1239 3.1239 6.6837 6.6837 7.0924 7.0924 7.5240 7.5240 8.0678 8.0678 8.4390 8.4390 8.7398 8.7398 8.8784 8.8784 8.9899 8.9899 9.2236 9.2236 9.9239 9.9239 10.1050 10.1050 10.9365 10.9365 11.1654 11.1654 11.4094 11.4094 12.6347 12.6347 13.3485 13.3485 13.9146 13.9146 14.1829 14.1829 k = 0.5000 0.2739 0.6070 ( 2760 PWs) bands (ev): 2.1592 2.1592 3.0477 3.0477 6.7351 6.7351 7.0650 7.0650 7.5630 7.5630 8.0750 8.0750 8.4172 8.4172 8.7307 8.7307 8.9003 8.9003 8.9823 8.9823 9.2463 9.2463 9.9401 9.9401 10.1056 10.1056 11.0125 11.0125 11.2328 11.2328 11.4085 11.4085 12.7234 12.7234 13.2630 13.2630 13.8582 13.8582 14.1801 14.1801 k = 0.5000 0.2739 0.5896 ( 2756 PWs) bands (ev): 2.1399 2.1399 2.9732 2.9732 6.7879 6.7879 7.0406 7.0406 7.5986 7.5986 8.0848 8.0848 8.3955 8.3955 8.7208 8.7208 8.9197 8.9197 8.9793 8.9793 9.2695 9.2695 9.9565 9.9565 10.1067 10.1067 11.0900 11.0900 11.3011 11.3011 11.4086 11.4086 12.8117 12.8117 13.1772 13.1772 13.8006 13.8006 14.1843 14.1843 k = 0.5000 0.2739 0.5723 ( 2756 PWs) bands (ev): 2.1186 2.1186 2.9003 2.9003 6.8422 6.8422 7.0189 7.0189 7.6310 7.6310 8.0974 8.0974 8.3740 8.3740 8.7107 8.7107 8.9291 8.9291 8.9881 8.9881 9.2931 9.2931 9.9730 9.9730 10.1088 10.1088 11.1687 11.1687 11.3674 11.3674 11.4131 11.4131 12.8981 12.8981 13.0916 13.0916 13.7417 13.7417 14.1967 14.1967 k = 0.5000 0.2739 0.5550 ( 2748 PWs) bands (ev): 2.0955 2.0955 2.8291 2.8291 6.8978 6.8978 6.9998 6.9998 7.6603 7.6603 8.1129 8.1129 8.3526 8.3526 8.7005 8.7005 8.9269 8.9269 9.0102 9.0102 9.3170 9.3170 9.9896 9.9896 10.1120 10.1120 11.2466 11.2466 11.4026 11.4026 11.4525 11.4525 12.9788 12.9788 13.0083 13.0083 13.6815 13.6815 14.2187 14.2187 k = 0.5000 0.2739 0.5376 ( 2748 PWs) bands (ev): 2.0706 2.0706 2.7598 2.7598 6.9545 6.9545 6.9832 6.9832 7.6866 7.6866 8.1314 8.1314 8.3316 8.3316 8.6903 8.6903 8.9194 8.9194 9.0391 9.0391 9.3410 9.3410 10.0059 10.0059 10.1165 10.1165 11.3175 11.3175 11.4179 11.4179 11.5223 11.5223 12.9196 12.9196 13.0602 13.0602 13.6197 13.6197 14.2518 14.2518 k = 0.5000 0.2739 0.5203 ( 2746 PWs) bands (ev): 2.0439 2.0439 2.6922 2.6922 6.9684 6.9684 7.0128 7.0128 7.7104 7.7104 8.1530 8.1530 8.3110 8.3110 8.6802 8.6802 8.9100 8.9100 9.0711 9.0711 9.3649 9.3649 10.0216 10.0216 10.1228 10.1228 11.3602 11.3602 11.4603 11.4603 11.5961 11.5961 12.8350 12.8350 13.1310 13.1310 13.5563 13.5563 14.2974 14.2974 k = 0.5000 0.2739 0.5029 ( 2746 PWs) bands (ev): 2.0158 2.0158 2.6266 2.6266 6.9559 6.9559 7.0719 7.0719 7.7316 7.7316 8.1777 8.1777 8.2909 8.2909 8.6703 8.6703 8.9000 8.9000 9.1056 9.1056 9.3884 9.3884 10.0366 10.0366 10.1311 10.1311 11.3729 11.3729 11.5338 11.5338 11.6715 11.6715 12.7509 12.7509 13.1939 13.1939 13.4914 13.4914 14.3564 14.3564 k = 0.5000 0.2739 0.4856 ( 2742 PWs) bands (ev): 1.9862 1.9862 2.5628 2.5628 6.9451 6.9451 7.1320 7.1320 7.7507 7.7507 8.2048 8.2048 8.2721 8.2721 8.6605 8.6605 8.8897 8.8897 9.1418 9.1418 9.4114 9.4114 10.0509 10.0509 10.1417 10.1417 11.3759 11.3759 11.6180 11.6180 11.7483 11.7483 12.6676 12.6676 13.2476 13.2476 13.4251 13.4251 14.4295 14.4295 k = 0.5000 0.2739 0.4682 ( 2732 PWs) bands (ev): 1.9555 1.9555 2.5010 2.5010 6.9356 6.9356 7.1931 7.1931 7.7678 7.7678 8.2290 8.2290 8.2599 8.2599 8.6508 8.6508 8.8794 8.8794 9.1799 9.1799 9.4334 9.4334 10.0647 10.0647 10.1546 10.1546 11.3763 11.3763 11.7060 11.7060 11.8263 11.8263 12.5855 12.5855 13.2907 13.2907 13.3587 13.3587 14.5163 14.5163 k = 0.5000 0.2739 0.4509 ( 2736 PWs) bands (ev): 1.9237 1.9237 2.4412 2.4412 6.9275 6.9275 7.2550 7.2550 7.7831 7.7831 8.2249 8.2249 8.2797 8.2797 8.6411 8.6411 8.8690 8.8690 9.2195 9.2195 9.4543 9.4543 10.0782 10.0782 10.1693 10.1693 11.3755 11.3755 11.7956 11.7956 11.9054 11.9054 12.5048 12.5048 13.2805 13.2805 13.3355 13.3355 14.6159 14.6159 k = 0.5000 0.2739 0.4336 ( 2728 PWs) bands (ev): 1.8911 1.8911 2.3834 2.3834 6.9203 6.9203 7.3177 7.3177 7.7968 7.7968 8.2082 8.2082 8.3158 8.3158 8.6315 8.6315 8.8586 8.8586 9.2609 9.2609 9.4736 9.4736 10.0920 10.0920 10.1857 10.1857 11.3742 11.3742 11.8855 11.8855 11.9855 11.9855 12.4261 12.4261 13.2115 13.2115 13.3621 13.3621 14.7270 14.7270 k = 0.5000 0.2739 0.4162 ( 2732 PWs) bands (ev): 1.8578 1.8578 2.3277 2.3277 6.9139 6.9139 7.3811 7.3811 7.8093 7.8093 8.1905 8.1905 8.3562 8.3562 8.6220 8.6220 8.8482 8.8482 9.3039 9.3039 9.4911 9.4911 10.1067 10.1067 10.2033 10.2033 11.3726 11.3726 11.9738 11.9738 12.0666 12.0666 12.3509 12.3509 13.1386 13.1386 13.3849 13.3849 14.7286 14.7286 k = 0.5000 0.2739 0.3989 ( 2736 PWs) bands (ev): 1.8242 1.8242 2.2740 2.2740 6.9082 6.9082 7.4450 7.4450 7.8207 7.8207 8.1729 8.1729 8.3996 8.3996 8.6128 8.6128 8.8380 8.8380 9.3488 9.3488 9.5064 9.5064 10.1228 10.1228 10.2218 10.2218 11.3708 11.3708 12.0552 12.0552 12.1482 12.1482 12.2843 12.2843 13.0639 13.0639 13.4030 13.4030 14.6970 14.6970 k = 0.5000 0.2739 0.3815 ( 2740 PWs) bands (ev): 1.7904 1.7904 2.2223 2.2223 6.9030 6.9030 7.5094 7.5094 7.8311 7.8311 8.1557 8.1557 8.4451 8.4451 8.6041 8.6041 8.8278 8.8278 9.3953 9.3953 9.5194 9.5194 10.1407 10.1407 10.2411 10.2411 11.3688 11.3688 12.1035 12.1035 12.2266 12.2266 12.2557 12.2557 12.9879 12.9879 13.4173 13.4173 14.6683 14.6683 k = 0.5000 0.2739 0.3642 ( 2742 PWs) bands (ev): 1.7565 1.7565 2.1729 2.1729 6.8981 6.8981 7.5741 7.5741 7.8407 7.8407 8.1391 8.1391 8.4915 8.4915 8.5966 8.5966 8.8177 8.8177 9.4433 9.4433 9.5302 9.5302 10.1606 10.1606 10.2608 10.2608 11.3667 11.3667 12.0748 12.0748 12.2891 12.2891 12.3211 12.3211 12.9108 12.9108 13.4285 13.4285 14.6428 14.6428 k = 0.5000 0.2739 0.3468 ( 2740 PWs) bands (ev): 1.7229 1.7229 2.1255 2.1255 6.8936 6.8936 7.6389 7.6389 7.8498 7.8498 8.1232 8.1232 8.5348 8.5348 8.5941 8.5941 8.8077 8.8077 9.4916 9.4916 9.5398 9.5398 10.1826 10.1826 10.2810 10.2810 11.3644 11.3644 12.0125 12.0125 12.3666 12.3666 12.4056 12.4056 12.8329 12.8329 13.4375 13.4375 14.6210 14.6210 k = 0.5000 0.2739 0.3295 ( 2740 PWs) bands (ev): 1.6896 1.6896 2.0804 2.0804 6.8892 6.8892 7.7037 7.7037 7.8585 7.8585 8.1078 8.1078 8.5571 8.5571 8.6137 8.6137 8.7980 8.7980 9.5276 9.5276 9.5608 9.5608 10.2066 10.2066 10.3016 10.3016 11.3619 11.3619 11.9441 11.9441 12.4483 12.4483 12.4909 12.4909 12.7548 12.7548 13.4446 13.4446 14.6036 14.6036 k = 0.5000 0.2739 0.3122 ( 2736 PWs) bands (ev): 1.6569 1.6569 2.0374 2.0374 6.8851 6.8851 7.7679 7.7679 7.8673 7.8673 8.0932 8.0932 8.5558 8.5558 8.6575 8.6575 8.7889 8.7889 9.5355 9.5355 9.6090 9.6090 10.2324 10.2324 10.3228 10.3228 11.3592 11.3592 11.8750 11.8750 12.5299 12.5299 12.5735 12.5735 12.6784 12.6784 13.4505 13.4505 14.5915 14.5915 k = 0.5000 0.2739 0.2948 ( 2728 PWs) bands (ev): 1.6250 1.6250 1.9966 1.9966 6.8811 6.8811 7.8295 7.8295 7.8782 7.8782 8.0794 8.0794 8.5491 8.5491 8.7056 8.7056 8.7814 8.7814 9.5350 9.5350 9.6649 9.6649 10.2593 10.2593 10.3449 10.3449 11.3562 11.3562 11.8065 11.8065 12.5879 12.5879 12.6106 12.6106 12.6677 12.6677 13.4553 13.4553 14.5854 14.5854 k = 0.5000 0.2739 0.2775 ( 2726 PWs) bands (ev): 1.5940 1.5940 1.9581 1.9581 6.8772 6.8772 7.8701 7.8701 7.9093 7.9093 8.0665 8.0665 8.5414 8.5414 8.7442 8.7442 8.7846 8.7846 9.5306 9.5306 9.7239 9.7239 10.2866 10.2866 10.3684 10.3684 11.3529 11.3529 11.7392 11.7392 12.5135 12.5135 12.6890 12.6890 12.7433 12.7433 13.4594 13.4594 14.5863 14.5863 k = 0.5000 0.2739 0.2601 ( 2722 PWs) bands (ev): 1.5641 1.5641 1.9218 1.9218 6.8734 6.8734 7.8824 7.8824 7.9672 7.9672 8.0552 8.0552 8.5334 8.5334 8.7495 8.7495 8.8210 8.8210 9.5231 9.5231 9.7852 9.7852 10.3133 10.3133 10.3942 10.3942 11.3490 11.3490 11.6734 11.6734 12.4359 12.4359 12.7652 12.7652 12.8177 12.8177 13.4629 13.4629 14.5955 14.5955 k = 0.5000 0.2739 0.2428 ( 2728 PWs) bands (ev): 1.5355 1.5355 1.8877 1.8877 6.8698 6.8698 7.8901 7.8901 8.0213 8.0213 8.0521 8.0521 8.5256 8.5256 8.7426 8.7426 8.8689 8.8689 9.5129 9.5129 9.8485 9.8485 10.3380 10.3380 10.4230 10.4230 11.3444 11.3444 11.6093 11.6093 12.3589 12.3589 12.8379 12.8379 12.8874 12.8874 13.4660 13.4660 14.6138 14.6138 k = 0.5000 0.2739 0.2254 ( 2716 PWs) bands (ev): 1.5082 1.5082 1.8560 1.8560 6.8663 6.8663 7.8968 7.8968 8.0268 8.0268 8.0986 8.0986 8.5180 8.5180 8.7342 8.7342 8.9172 8.9172 9.5002 9.5002 9.9135 9.9135 10.3605 10.3605 10.4554 10.4554 11.3390 11.3390 11.5470 11.5470 12.2832 12.2832 12.9051 12.9051 12.9528 12.9528 13.4689 13.4689 14.6423 14.6423 k = 0.5000 0.2739 0.2081 ( 2714 PWs) bands (ev): 1.4825 1.4825 1.8265 1.8265 6.8630 6.8630 7.9029 7.9029 8.0185 8.0185 8.1590 8.1590 8.5107 8.5107 8.7254 8.7254 8.9640 8.9640 9.4853 9.4853 9.9799 9.9799 10.3802 10.3802 10.4910 10.4910 11.3324 11.3324 11.4868 11.4868 12.2093 12.2093 12.9632 12.9632 13.0159 13.0159 13.4714 13.4714 14.6816 14.6816 k = 0.5000 0.2739 0.1908 ( 2726 PWs) bands (ev): 1.4583 1.4583 1.7994 1.7994 6.8598 6.8598 7.9084 7.9084 8.0100 8.0100 8.2193 8.2193 8.5038 8.5038 8.7167 8.7167 9.0088 9.0088 9.4682 9.4682 10.0472 10.0472 10.3976 10.3976 10.5295 10.5295 11.3238 11.3238 11.4291 11.4291 12.1377 12.1377 13.0094 13.0094 13.0786 13.0786 13.4738 13.4738 14.7318 14.7318 k = 0.5000 0.2739 0.1734 ( 2730 PWs) bands (ev): 1.4360 1.4360 1.7745 1.7745 6.8568 6.8568 7.9134 7.9134 8.0023 8.0023 8.2784 8.2784 8.4974 8.4974 8.7084 8.7084 9.0510 9.0510 9.4493 9.4493 10.1150 10.1150 10.4131 10.4131 10.5701 10.5701 11.3118 11.3118 11.3752 11.3752 12.0691 12.0691 13.0441 13.0441 13.1403 13.1403 13.4759 13.4759 14.7926 14.7926 k = 0.5000 0.2739 0.1561 ( 2728 PWs) bands (ev): 1.4154 1.4154 1.7520 1.7520 6.8540 6.8540 7.9178 7.9178 7.9955 7.9955 8.3357 8.3357 8.4916 8.4916 8.7004 8.7004 9.0902 9.0902 9.4290 9.4290 10.1827 10.1827 10.4269 10.4269 10.6125 10.6125 11.2900 11.2900 11.3313 11.3313 12.0043 12.0043 13.0686 13.0686 13.1995 13.1995 13.4780 13.4780 14.8631 14.8631 k = 0.5000 0.2739 0.1387 ( 2726 PWs) bands (ev): 1.3968 1.3968 1.7319 1.7319 6.8515 6.8515 7.9215 7.9215 7.9898 7.9898 8.3905 8.3905 8.4864 8.4864 8.6931 8.6931 9.1262 9.1262 9.4075 9.4075 10.2497 10.2497 10.4393 10.4393 10.6562 10.6562 11.2499 11.2499 11.3052 11.3052 11.9438 11.9438 13.0847 13.0847 13.2549 13.2549 13.4799 13.4799 14.9417 14.9417 k = 0.5000 0.2739 0.1214 ( 2724 PWs) bands (ev): 1.3802 1.3802 1.7140 1.7140 6.8492 6.8492 7.9245 7.9245 7.9853 7.9853 8.4416 8.4416 8.4828 8.4828 8.6863 8.6863 9.1586 9.1586 9.3853 9.3853 10.3149 10.3149 10.4505 10.4505 10.7009 10.7009 11.2023 11.2023 11.2858 11.2858 11.8885 11.8885 13.0940 13.0940 13.3058 13.3058 13.4816 13.4816 15.0264 15.0264 k = 0.5000 0.2739 0.1041 ( 2736 PWs) bands (ev): 1.3656 1.3656 1.6986 1.6986 6.8471 6.8471 7.9266 7.9266 7.9818 7.9818 8.4721 8.4721 8.4968 8.4968 8.6801 8.6801 9.1869 9.1869 9.3631 9.3631 10.3771 10.3771 10.4612 10.4612 10.7459 10.7459 11.1547 11.1547 11.2653 11.2653 11.8393 11.8393 13.0980 13.0980 13.3513 13.3513 13.4832 13.4832 15.1145 15.1145 k = 0.5000 0.2739 0.0867 ( 2736 PWs) bands (ev): 1.3532 1.3532 1.6855 1.6855 6.8453 6.8453 7.9279 7.9279 7.9795 7.9795 8.4712 8.4712 8.5385 8.5385 8.6748 8.6748 9.2110 9.2110 9.3418 9.3418 10.4321 10.4321 10.4746 10.4746 10.7910 10.7910 11.1089 11.1089 11.2420 11.2420 11.7969 11.7969 13.0983 13.0983 13.3908 13.3908 13.4847 13.4847 15.2027 15.2027 k = 0.5000 0.2739 0.0694 ( 2732 PWs) bands (ev): 1.3430 1.3430 1.6748 1.6748 6.8439 6.8439 7.9286 7.9286 7.9782 7.9782 8.4687 8.4687 8.5772 8.5772 8.6703 8.6703 9.2301 9.2301 9.3227 9.3227 10.4623 10.4623 10.5074 10.5074 10.8352 10.8352 11.0661 11.0661 11.2154 11.2154 11.7620 11.7620 13.0963 13.0963 13.4237 13.4237 13.4862 13.4862 15.2869 15.2869 k = 0.5000 0.2739 0.0520 ( 2724 PWs) bands (ev): 1.3350 1.3350 1.6664 1.6664 6.8428 6.8428 7.9289 7.9289 7.9775 7.9775 8.4665 8.4665 8.6096 8.6096 8.6667 8.6667 9.2435 9.2435 9.3074 9.3074 10.4718 10.4718 10.5532 10.5532 10.8768 10.8768 11.0283 11.0283 11.1861 11.1861 11.7349 11.7349 13.0934 13.0934 13.4493 13.4493 13.4879 13.4879 15.3620 15.3620 k = 0.5000 0.2739 0.0347 ( 2732 PWs) bands (ev): 1.3293 1.3293 1.6605 1.6605 6.8420 6.8420 7.9288 7.9288 7.9772 7.9772 8.4649 8.4649 8.6343 8.6343 8.6639 8.6639 9.2502 9.2502 9.2981 9.2981 10.4767 10.4767 10.5936 10.5936 10.9115 10.9115 11.0000 11.0000 11.1561 11.1561 11.7156 11.7156 13.0904 13.0904 13.4665 13.4665 13.4904 13.4904 15.4222 15.4222 k = 0.5000 0.2739 0.0173 ( 2740 PWs) bands (ev): 1.3259 1.3259 1.6569 1.6569 6.8415 6.8415 7.9287 7.9287 7.9771 7.9771 8.4639 8.4639 8.6501 8.6501 8.6620 8.6620 9.2515 9.2515 9.2948 9.2948 10.4792 10.4792 10.6218 10.6218 10.9290 10.9290 10.9907 10.9907 11.1300 11.1300 11.7041 11.7041 13.0884 13.0884 13.4751 13.4751 13.4938 13.4938 15.4616 15.4616 k = 0.5000 0.2739 0.0000 ( 2740 PWs) bands (ev): 1.3247 1.3247 1.6557 1.6557 6.8413 6.8413 7.9286 7.9286 7.9771 7.9771 8.4635 8.4635 8.6561 8.6561 8.6608 8.6608 9.2512 9.2512 9.2942 9.2942 10.4801 10.4801 10.6321 10.6321 10.9307 10.9307 10.9937 10.9937 11.1186 11.1186 11.7003 11.7003 13.0876 13.0876 13.4774 13.4774 13.4956 13.4956 15.4753 15.4753 k = 0.0000 0.0000 1.0406 ( 2756 PWs) bands (ev): 2.2267 2.2267 4.9145 4.9145 6.0351 6.0351 6.0633 6.0633 7.9754 7.9754 8.2745 8.2745 8.4084 8.4084 8.7984 8.7984 8.9400 8.9400 9.0481 9.0481 9.1087 9.1087 9.8258 9.8258 9.9203 9.9203 10.1240 10.1240 10.1548 10.1548 11.4385 11.4385 11.5295 11.5295 14.6202 14.6202 15.0401 15.0401 15.0540 15.0540 k = 0.0147 0.0081 1.0406 ( 2756 PWs) bands (ev): 2.2267 2.2267 4.9144 4.9144 6.0352 6.0352 6.0633 6.0633 7.9764 7.9764 8.2753 8.2753 8.4078 8.4078 8.7958 8.7958 8.9417 8.9417 9.0481 9.0481 9.1085 9.1085 9.8260 9.8260 9.9201 9.9201 10.1240 10.1240 10.1548 10.1548 11.4388 11.4388 11.5294 11.5294 14.6071 14.6071 15.0401 15.0401 15.0592 15.0592 k = 0.0294 0.0161 1.0406 ( 2756 PWs) bands (ev): 2.2267 2.2267 4.9138 4.9138 6.0352 6.0352 6.0632 6.0632 7.9796 7.9796 8.2778 8.2778 8.4060 8.4060 8.7886 8.7886 8.9464 8.9464 9.0482 9.0482 9.1082 9.1082 9.8266 9.8266 9.9195 9.9195 10.1241 10.1241 10.1546 10.1546 11.4395 11.4395 11.5289 11.5289 14.5710 14.5710 15.0401 15.0401 15.0724 15.0724 k = 0.0441 0.0242 1.0406 ( 2752 PWs) bands (ev): 2.2269 2.2269 4.9129 4.9129 6.0352 6.0352 6.0631 6.0631 7.9847 7.9847 8.2820 8.2820 8.4031 8.4031 8.7775 8.7775 8.9533 8.9533 9.0483 9.0483 9.1076 9.1076 9.8275 9.8275 9.9185 9.9185 10.1244 10.1244 10.1544 10.1544 11.4407 11.4407 11.5282 11.5282 14.5189 14.5189 15.0401 15.0401 15.0887 15.0887 k = 0.0588 0.0322 1.0406 ( 2752 PWs) bands (ev): 2.2270 2.2270 4.9116 4.9116 6.0353 6.0353 6.0629 6.0629 7.9918 7.9918 8.2878 8.2878 8.3990 8.3990 8.7633 8.7633 8.9615 8.9615 9.0484 9.0484 9.1068 9.1068 9.8289 9.8289 9.9171 9.9171 10.1247 10.1247 10.1541 10.1541 11.4423 11.4423 11.5272 11.5272 14.4575 14.4575 15.0401 15.0401 15.1044 15.1044 k = 0.0735 0.0403 1.0406 ( 2762 PWs) bands (ev): 2.2272 2.2272 4.9101 4.9101 6.0353 6.0353 6.0627 6.0627 8.0007 8.0007 8.2952 8.2952 8.3938 8.3938 8.7469 8.7469 8.9705 8.9705 9.0486 9.0486 9.1057 9.1057 9.8305 9.8305 9.9152 9.9152 10.1251 10.1251 10.1536 10.1536 11.4443 11.4443 11.5259 11.5259 14.3917 14.3917 15.0401 15.0401 15.1178 15.1178 k = 0.0882 0.0483 1.0406 ( 2768 PWs) bands (ev): 2.2274 2.2274 4.9084 4.9084 6.0354 6.0354 6.0624 6.0624 8.0113 8.0113 8.3042 8.3042 8.3875 8.3875 8.7287 8.7287 8.9795 8.9795 9.0488 9.0488 9.1045 9.1045 9.8326 9.8326 9.9130 9.9130 10.1255 10.1255 10.1531 10.1531 11.4467 11.4467 11.5243 11.5243 14.3249 14.3249 15.0401 15.0401 15.1287 15.1287 k = 0.1029 0.0564 1.0406 ( 2764 PWs) bands (ev): 2.2277 2.2277 4.9065 4.9065 6.0355 6.0355 6.0622 6.0622 8.0233 8.0233 8.3146 8.3146 8.3802 8.3802 8.7093 8.7093 8.9885 8.9885 9.0492 9.0492 9.1029 9.1029 9.8350 9.8350 9.9105 9.9105 10.1260 10.1260 10.1526 10.1526 11.4495 11.4495 11.5225 11.5225 14.2594 14.2594 15.0402 15.0402 15.1373 15.1373 k = 0.1176 0.0645 1.0406 ( 2768 PWs) bands (ev): 2.2279 2.2279 4.9044 4.9044 6.0356 6.0356 6.0619 6.0619 8.0366 8.0366 8.3265 8.3265 8.3718 8.3718 8.6888 8.6888 8.9970 8.9970 9.0497 9.0497 9.1012 9.1012 9.8377 9.8377 9.9076 9.9076 10.1266 10.1266 10.1519 10.1519 11.4526 11.4526 11.5203 11.5203 14.1970 14.1970 15.0402 15.0402 15.1439 15.1439 k = 0.1324 0.0725 1.0406 ( 2768 PWs) bands (ev): 2.2282 2.2282 4.9024 4.9024 6.0357 6.0357 6.0616 6.0616 8.0508 8.0508 8.3398 8.3398 8.3627 8.3627 8.6675 8.6675 9.0050 9.0050 9.0503 9.0503 9.0992 9.0992 9.8407 9.8407 9.9044 9.9044 10.1273 10.1273 10.1512 10.1512 11.4560 11.4560 11.5179 11.5179 14.1389 14.1389 15.0402 15.0402 15.1491 15.1491 k = 0.1471 0.0806 1.0406 ( 2776 PWs) bands (ev): 2.2284 2.2284 4.9004 4.9004 6.0358 6.0358 6.0613 6.0613 8.0658 8.0658 8.3511 8.3511 8.3560 8.3560 8.6456 8.6456 9.0122 9.0122 9.0513 9.0513 9.0969 9.0969 9.8440 9.8440 9.9010 9.9010 10.1280 10.1280 10.1505 10.1505 11.4595 11.4595 11.5152 11.5152 14.0859 14.0859 15.0402 15.0402 15.1531 15.1531 k = 0.1618 0.0886 1.0406 ( 2776 PWs) bands (ev): 2.2287 2.2287 4.8985 4.8985 6.0359 6.0359 6.0610 6.0610 8.0810 8.0810 8.3418 8.3418 8.3707 8.3707 8.6234 8.6234 9.0185 9.0185 9.0526 9.0526 9.0945 9.0945 9.8475 9.8475 9.8974 9.8974 10.1288 10.1288 10.1498 10.1498 11.4633 11.4633 11.5123 11.5123 14.0388 14.0388 15.0403 15.0403 15.1562 15.1562 k = 0.1765 0.0967 1.0406 ( 2768 PWs) bands (ev): 2.2289 2.2289 4.8968 4.8968 6.0359 6.0359 6.0608 6.0608 8.0962 8.0962 8.3310 8.3310 8.3876 8.3876 8.6008 8.6008 9.0237 9.0237 9.0544 9.0544 9.0919 9.0919 9.8513 9.8513 9.8935 9.8935 10.1296 10.1296 10.1490 10.1490 11.4672 11.4672 11.5093 11.5093 13.9981 13.9981 15.0403 15.0403 15.1586 15.1586 k = 0.1912 0.1047 1.0406 ( 2768 PWs) bands (ev): 2.2291 2.2291 4.8953 4.8953 6.0360 6.0360 6.0605 6.0605 8.1106 8.1106 8.3203 8.3203 8.4057 8.4057 8.5782 8.5782 9.0278 9.0278 9.0567 9.0567 9.0892 9.0892 9.8552 9.8552 9.8894 9.8894 10.1303 10.1303 10.1483 10.1483 11.4712 11.4712 11.5060 11.5060 13.9643 13.9643 15.0403 15.0403 15.1604 15.1604 k = 0.2059 0.1128 1.0406 ( 2758 PWs) bands (ev): 2.2293 2.2293 4.8941 4.8941 6.0361 6.0361 6.0604 6.0604 8.1237 8.1237 8.3103 8.3103 8.4246 8.4246 8.5557 8.5557 9.0308 9.0308 9.0595 9.0595 9.0864 9.0864 9.8593 9.8593 9.8853 9.8853 10.1310 10.1310 10.1478 10.1478 11.4753 11.4753 11.5026 11.5026 13.9376 13.9376 15.0403 15.0403 15.1618 15.1618 k = 0.2206 0.1209 1.0406 ( 2754 PWs) bands (ev): 2.2294 2.2294 4.8932 4.8932 6.0361 6.0361 6.0602 6.0602 8.1343 8.1343 8.3018 8.3018 8.4442 8.4442 8.5335 8.5335 9.0327 9.0327 9.0622 9.0622 9.0839 9.0839 9.8636 9.8636 9.8810 9.8810 10.1316 10.1316 10.1472 10.1472 11.4792 11.4792 11.4990 11.4990 13.9184 13.9184 15.0403 15.0403 15.1627 15.1627 k = 0.2353 0.1289 1.0406 ( 2754 PWs) bands (ev): 2.2295 2.2295 4.8927 4.8927 6.0361 6.0361 6.0602 6.0602 8.1415 8.1415 8.2960 8.2960 8.4637 8.4637 8.5123 8.5123 9.0338 9.0338 9.0643 9.0643 9.0821 9.0821 9.8678 9.8678 9.8767 9.8767 10.1321 10.1321 10.1468 10.1468 11.4830 11.4830 11.4955 11.4955 13.9069 13.9069 15.0403 15.0403 15.1632 15.1632 k = 0.2500 0.1370 1.0406 ( 2760 PWs) bands (ev): 2.2295 2.2295 4.8925 4.8925 6.0361 6.0361 6.0602 6.0602 8.1441 8.1441 8.2937 8.2937 8.4771 8.4771 8.4985 8.4985 9.0340 9.0340 9.0649 9.0649 9.0816 9.0816 9.8715 9.8715 9.8730 9.8730 10.1324 10.1324 10.1464 10.1464 11.4858 11.4858 11.4927 11.4927 13.9030 13.9030 15.0403 15.0403 15.1634 15.1634 Writing output data file ZrxSiNix2.save init_run : 0.18s CPU 0.34s WALL ( 1 calls) electrons : 174.68s CPU 177.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 174.67s CPU 177.22s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 381 calls) cegterg : 157.20s CPU 159.13s WALL ( 676 calls) Called by sum_band: Called by *egterg: h_psi : 111.06s CPU 112.60s WALL ( 10316 calls) s_psi : 5.53s CPU 5.61s WALL ( 10316 calls) g_psi : 0.16s CPU 0.18s WALL ( 9259 calls) cdiaghg : 44.36s CPU 44.78s WALL ( 9640 calls) cegterg:over : 3.85s CPU 4.01s WALL ( 9259 calls) cegterg:upda : 2.96s CPU 2.90s WALL ( 9259 calls) cegterg:last : 1.96s CPU 1.90s WALL ( 1822 calls) cdiaghg:chol : 2.37s CPU 2.43s WALL ( 9640 calls) cdiaghg:inve : 1.26s CPU 1.22s WALL ( 9640 calls) cdiaghg:para : 2.66s CPU 2.64s WALL ( 19280 calls) Called by h_psi: h_psi:vloc : 98.63s CPU 100.34s WALL ( 10316 calls) h_psi:vnl : 12.24s CPU 12.10s WALL ( 10316 calls) add_vuspsi : 6.85s CPU 6.66s WALL ( 10316 calls) General routines calbec : 5.35s CPU 5.41s WALL ( 10316 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 92.94s CPU 94.53s WALL ( 899520 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.25s WALL ( 762 calls) Parallel routines fft_scatter : 32.72s CPU 33.06s WALL ( 899543 calls) PWSCF : 3m 7.65s CPU 3m30.73s WALL This run was terminated on: 21: 3: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=