Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:43 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: ./BaHgO2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 88 39 11 2521 753 120 Max 89 40 12 2523 774 121 Sum 3185 1435 429 90781 27533 4331 bravais-lattice index = 14 lattice parameter (alat) = 12.9863 a.u. unit-cell volume = 633.5430 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.986265 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.822100 celldm(5)= 0.822100 celldm(6)= 0.822100 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.822100 0.569343 0.000000 ) a(3) = ( 0.822100 0.256878 0.508100 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.443944 -0.887980 ) b(2) = ( 0.000000 1.756410 -0.887980 ) b(3) = ( 0.000000 0.000000 1.968117 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Hg 12.00 200.59000 Hg( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0111111 -0.0160438 -0.0098664), wk = 0.0033223 k( 3) = ( 0.0222222 -0.0320876 -0.0197329), wk = 0.0033223 k( 4) = ( 0.0333333 -0.0481315 -0.0295993), wk = 0.0033223 k( 5) = ( 0.0444444 -0.0641753 -0.0394658), wk = 0.0033223 k( 6) = ( 0.0555556 -0.0802191 -0.0493322), wk = 0.0033223 k( 7) = ( 0.0666667 -0.0962629 -0.0591987), wk = 0.0033223 k( 8) = ( 0.0777778 -0.1123068 -0.0690651), wk = 0.0033223 k( 9) = ( 0.0888889 -0.1283506 -0.0789316), wk = 0.0033223 k( 10) = ( 0.1000000 -0.1443944 -0.0887980), wk = 0.0033223 k( 11) = ( 0.1111111 -0.1604382 -0.0986645), wk = 0.0033223 k( 12) = ( 0.1222222 -0.1764821 -0.1085309), wk = 0.0033223 k( 13) = ( 0.1333333 -0.1925259 -0.1183974), wk = 0.0033223 k( 14) = ( 0.1444444 -0.2085697 -0.1282638), wk = 0.0033223 k( 15) = ( 0.1555556 -0.2246135 -0.1381303), wk = 0.0033223 k( 16) = ( 0.1666667 -0.2406574 -0.1479967), wk = 0.0033223 k( 17) = ( 0.1777778 -0.2567012 -0.1578631), wk = 0.0033223 k( 18) = ( 0.1888889 -0.2727450 -0.1677296), wk = 0.0033223 k( 19) = ( 0.2000000 -0.2887888 -0.1775960), wk = 0.0033223 k( 20) = ( 0.2111111 -0.3048327 -0.1874625), wk = 0.0033223 k( 21) = ( 0.2222222 -0.3208765 -0.1973289), wk = 0.0033223 k( 22) = ( 0.2333333 -0.3369203 -0.2071954), wk = 0.0033223 k( 23) = ( 0.2444444 -0.3529641 -0.2170618), wk = 0.0033223 k( 24) = ( 0.2555556 -0.3690080 -0.2269283), wk = 0.0033223 k( 25) = ( 0.2666667 -0.3850518 -0.2367947), wk = 0.0033223 k( 26) = ( 0.2777778 -0.4010956 -0.2466612), wk = 0.0033223 k( 27) = ( 0.2888889 -0.4171394 -0.2565276), wk = 0.0033223 k( 28) = ( 0.3000000 -0.4331833 -0.2663941), wk = 0.0033223 k( 29) = ( 0.3111111 -0.4492271 -0.2762605), wk = 0.0033223 k( 30) = ( 0.3222222 -0.4652709 -0.2861269), wk = 0.0033223 k( 31) = ( 0.3333333 -0.4813147 -0.2959934), wk = 0.0033223 k( 32) = ( 0.3444444 -0.4973585 -0.3058598), wk = 0.0033223 k( 33) = ( 0.3555556 -0.5134024 -0.3157263), wk = 0.0033223 k( 34) = ( 0.3666667 -0.5294462 -0.3255927), wk = 0.0033223 k( 35) = ( 0.3777778 -0.5454900 -0.3354592), wk = 0.0033223 k( 36) = ( 0.3888889 -0.5615338 -0.3453256), wk = 0.0033223 k( 37) = ( 0.4000000 -0.5775777 -0.3551921), wk = 0.0033223 k( 38) = ( 0.4111111 -0.5936215 -0.3650585), wk = 0.0033223 k( 39) = ( 0.4222222 -0.6096653 -0.3749250), wk = 0.0033223 k( 40) = ( 0.4333333 -0.6257091 -0.3847914), wk = 0.0033223 k( 41) = ( 0.4444444 -0.6417530 -0.3946578), wk = 0.0033223 k( 42) = ( 0.4555556 -0.6577968 -0.4045243), wk = 0.0033223 k( 43) = ( 0.4666667 -0.6738406 -0.4143907), wk = 0.0033223 k( 44) = ( 0.4777778 -0.6898844 -0.4242572), wk = 0.0033223 k( 45) = ( 0.4888889 -0.7059283 -0.4341236), wk = 0.0033223 k( 46) = ( 0.5000000 -0.7219721 -0.4439901), wk = 0.0033223 k( 47) = ( 0.5000000 -0.7219721 -0.4439901), wk = 0.0033223 k( 48) = ( 0.5000000 -0.7105195 -0.4626131), wk = 0.0033223 k( 49) = ( 0.5000000 -0.6990669 -0.4812362), wk = 0.0033223 k( 50) = ( 0.5000000 -0.6876143 -0.4998592), wk = 0.0033223 k( 51) = ( 0.5000000 -0.6761617 -0.5184823), wk = 0.0033223 k( 52) = ( 0.5000000 -0.6647092 -0.5371053), wk = 0.0033223 k( 53) = ( 0.5000000 -0.6532566 -0.5557284), wk = 0.0033223 k( 54) = ( 0.5000000 -0.6418040 -0.5743514), wk = 0.0033223 k( 55) = ( 0.5000000 -0.6303514 -0.5929744), wk = 0.0033223 k( 56) = ( 0.5000000 -0.6188988 -0.6115975), wk = 0.0033223 k( 57) = ( 0.5000000 -0.6074462 -0.6302205), wk = 0.0033223 k( 58) = ( 0.5000000 -0.5959936 -0.6488436), wk = 0.0033223 k( 59) = ( 0.5000000 -0.5845411 -0.6674666), wk = 0.0033223 k( 60) = ( 0.5000000 -0.5730885 -0.6860897), wk = 0.0033223 k( 61) = ( 0.5000000 -0.5616359 -0.7047127), wk = 0.0033223 k( 62) = ( 0.5000000 -0.5501833 -0.7233358), wk = 0.0033223 k( 63) = ( 0.5000000 -0.5387307 -0.7419588), wk = 0.0033223 k( 64) = ( 0.5000000 -0.5272781 -0.7605818), wk = 0.0033223 k( 65) = ( 0.5000000 -0.5158255 -0.7792049), wk = 0.0033223 k( 66) = ( 0.5000000 -0.5043730 -0.7978279), wk = 0.0033223 k( 67) = ( 0.5000000 -0.4929204 -0.8164510), wk = 0.0033223 k( 68) = ( 0.5000000 -0.4814678 -0.8350740), wk = 0.0033223 k( 69) = ( 0.5000000 -0.4700152 -0.8536971), wk = 0.0033223 k( 70) = ( 0.5000000 -0.4585626 -0.8723201), wk = 0.0033223 k( 71) = ( 0.5000000 -0.4471100 -0.8909431), wk = 0.0033223 k( 72) = ( 0.5000000 -0.4356575 -0.9095662), wk = 0.0033223 k( 73) = ( 0.5000000 -0.4242049 -0.9281893), wk = 0.0033223 k( 74) = ( 0.5000000 -0.4127523 -0.9468123), wk = 0.0033223 k( 75) = ( 0.5000000 -0.4012997 -0.9654353), wk = 0.0033223 k( 76) = ( 0.5000000 -0.3898471 -0.9840584), wk = 0.0033223 k( 77) = ( 0.8109069 -0.2926994 -0.7919020), wk = 0.0033223 k( 78) = ( 0.8044296 -0.2833467 -0.7734024), wk = 0.0033223 k( 79) = ( 0.7979524 -0.2739939 -0.7549028), wk = 0.0033223 k( 80) = ( 0.7914752 -0.2646412 -0.7364032), wk = 0.0033223 k( 81) = ( 0.7849980 -0.2552884 -0.7179036), wk = 0.0033223 k( 82) = ( 0.7785207 -0.2459357 -0.6994040), wk = 0.0033223 k( 83) = ( 0.7720435 -0.2365829 -0.6809045), wk = 0.0033223 k( 84) = ( 0.7655663 -0.2272302 -0.6624049), wk = 0.0033223 k( 85) = ( 0.7590891 -0.2178774 -0.6439053), wk = 0.0033223 k( 86) = ( 0.7526118 -0.2085247 -0.6254057), wk = 0.0033223 k( 87) = ( 0.7461346 -0.1991719 -0.6069061), wk = 0.0033223 k( 88) = ( 0.7396574 -0.1898191 -0.5884065), wk = 0.0033223 k( 89) = ( 0.7331802 -0.1804664 -0.5699069), wk = 0.0033223 k( 90) = ( 0.7267029 -0.1711136 -0.5514073), wk = 0.0033223 k( 91) = ( 0.7202257 -0.1617609 -0.5329077), wk = 0.0033223 k( 92) = ( 0.7137485 -0.1524081 -0.5144082), wk = 0.0033223 k( 93) = ( 0.7072713 -0.1430554 -0.4959086), wk = 0.0033223 k( 94) = ( 0.7007940 -0.1337026 -0.4774090), wk = 0.0033223 k( 95) = ( 0.6943168 -0.1243499 -0.4589094), wk = 0.0033223 k( 96) = ( 0.6878396 -0.1149971 -0.4404098), wk = 0.0033223 k( 97) = ( 0.6813623 -0.1056444 -0.4219102), wk = 0.0033223 k( 98) = ( 0.6748851 -0.0962916 -0.4034106), wk = 0.0033223 k( 99) = ( 0.6684079 -0.0869389 -0.3849111), wk = 0.0033223 k( 100) = ( 0.6619307 -0.0775861 -0.3664115), wk = 0.0033223 k( 101) = ( 0.6554534 -0.0682334 -0.3479119), wk = 0.0033223 k( 102) = ( 0.6489762 -0.0588806 -0.3294123), wk = 0.0033223 k( 103) = ( 0.6424990 -0.0495278 -0.3109127), wk = 0.0033223 k( 104) = ( 0.6360218 -0.0401751 -0.2924131), wk = 0.0033223 k( 105) = ( 0.6295445 -0.0308223 -0.2739135), wk = 0.0033223 k( 106) = ( 0.6230673 -0.0214696 -0.2554139), wk = 0.0033223 k( 107) = ( 0.6165901 -0.0121168 -0.2369144), wk = 0.0033223 k( 108) = ( 0.6101129 -0.0027641 -0.2184148), wk = 0.0033223 k( 109) = ( 0.6036356 0.0065887 -0.1999152), wk = 0.0033223 k( 110) = ( 0.5971584 0.0159414 -0.1814156), wk = 0.0033223 k( 111) = ( 0.5906812 0.0252942 -0.1629160), wk = 0.0033223 k( 112) = ( 0.5842040 0.0346469 -0.1444164), wk = 0.0033223 k( 113) = ( 0.5777267 0.0439997 -0.1259168), wk = 0.0033223 k( 114) = ( 0.5712495 0.0533524 -0.1074172), wk = 0.0033223 k( 115) = ( 0.5647723 0.0627052 -0.0889177), wk = 0.0033223 k( 116) = ( 0.5582950 0.0720579 -0.0704181), wk = 0.0033223 k( 117) = ( 0.5518178 0.0814107 -0.0519185), wk = 0.0033223 k( 118) = ( 0.5453406 0.0907634 -0.0334189), wk = 0.0033223 k( 119) = ( 0.5388634 0.1001162 -0.0149193), wk = 0.0033223 k( 120) = ( 0.5323861 0.1094690 0.0035803), wk = 0.0033223 k( 121) = ( 0.5259089 0.1188217 0.0220798), wk = 0.0033223 k( 122) = ( 0.5194317 0.1281745 0.0405794), wk = 0.0033223 k( 123) = ( 0.5129544 0.1375272 0.0590790), wk = 0.0033223 k( 124) = ( 0.5064772 0.1468800 0.0775786), wk = 0.0033223 k( 125) = ( 0.5000000 0.1562327 0.0960782), wk = 0.0033223 k( 126) = ( 0.5000000 0.1562327 0.0960782), wk = 0.0033223 k( 127) = ( 0.4800000 0.1499834 0.0922351), wk = 0.0033223 k( 128) = ( 0.4600000 0.1437341 0.0883919), wk = 0.0033223 k( 129) = ( 0.4400000 0.1374848 0.0845488), wk = 0.0033223 k( 130) = ( 0.4200000 0.1312355 0.0807057), wk = 0.0033223 k( 131) = ( 0.4000000 0.1249862 0.0768626), wk = 0.0033223 k( 132) = ( 0.3800000 0.1187369 0.0730194), wk = 0.0033223 k( 133) = ( 0.3600000 0.1124876 0.0691763), wk = 0.0033223 k( 134) = ( 0.3400000 0.1062383 0.0653332), wk = 0.0033223 k( 135) = ( 0.3200000 0.0999889 0.0614901), wk = 0.0033223 k( 136) = ( 0.3000000 0.0937396 0.0576469), wk = 0.0033223 k( 137) = ( 0.2800000 0.0874903 0.0538038), wk = 0.0033223 k( 138) = ( 0.2600000 0.0812410 0.0499607), wk = 0.0033223 k( 139) = ( 0.2400000 0.0749917 0.0461175), wk = 0.0033223 k( 140) = ( 0.2200000 0.0687424 0.0422744), wk = 0.0033223 k( 141) = ( 0.2000000 0.0624931 0.0384313), wk = 0.0033223 k( 142) = ( 0.1800000 0.0562438 0.0345882), wk = 0.0033223 k( 143) = ( 0.1600000 0.0499945 0.0307450), wk = 0.0033223 k( 144) = ( 0.1400000 0.0437452 0.0269019), wk = 0.0033223 k( 145) = ( 0.1200000 0.0374959 0.0230588), wk = 0.0033223 k( 146) = ( 0.1000000 0.0312465 0.0192156), wk = 0.0033223 k( 147) = ( 0.0800000 0.0249972 0.0153725), wk = 0.0033223 k( 148) = ( 0.0600000 0.0187479 0.0115294), wk = 0.0033223 k( 149) = ( 0.0400000 0.0124986 0.0076863), wk = 0.0033223 k( 150) = ( 0.0200000 0.0062493 0.0038431), wk = 0.0033223 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 153) = ( 0.0065009 -0.0093869 -0.0185671), wk = 0.0033223 k( 154) = ( 0.0130018 -0.0187738 -0.0371343), wk = 0.0033223 k( 155) = ( 0.0195026 -0.0281607 -0.0557014), wk = 0.0033223 k( 156) = ( 0.0260035 -0.0375476 -0.0742685), wk = 0.0033223 k( 157) = ( 0.0325044 -0.0469345 -0.0928357), wk = 0.0033223 k( 158) = ( 0.0390053 -0.0563214 -0.1114028), wk = 0.0033223 k( 159) = ( 0.0455062 -0.0657083 -0.1299700), wk = 0.0033223 k( 160) = ( 0.0520070 -0.0750952 -0.1485371), wk = 0.0033223 k( 161) = ( 0.0585079 -0.0844822 -0.1671043), wk = 0.0033223 k( 162) = ( 0.0650088 -0.0938691 -0.1856714), wk = 0.0033223 k( 163) = ( 0.0715097 -0.1032560 -0.2042385), wk = 0.0033223 k( 164) = ( 0.0780105 -0.1126429 -0.2228057), wk = 0.0033223 k( 165) = ( 0.0845114 -0.1220298 -0.2413728), wk = 0.0033223 k( 166) = ( 0.0910123 -0.1314167 -0.2599399), wk = 0.0033223 k( 167) = ( 0.0975132 -0.1408036 -0.2785071), wk = 0.0033223 k( 168) = ( 0.1040141 -0.1501905 -0.2970742), wk = 0.0033223 k( 169) = ( 0.1105149 -0.1595774 -0.3156414), wk = 0.0033223 k( 170) = ( 0.1170158 -0.1689643 -0.3342085), wk = 0.0033223 k( 171) = ( 0.1235167 -0.1783512 -0.3527756), wk = 0.0033223 k( 172) = ( 0.1300176 -0.1877381 -0.3713428), wk = 0.0033223 k( 173) = ( 0.1365185 -0.1971250 -0.3899099), wk = 0.0033223 k( 174) = ( 0.1430193 -0.2065119 -0.4084771), wk = 0.0033223 k( 175) = ( 0.1495202 -0.2158988 -0.4270442), wk = 0.0033223 k( 176) = ( 0.1560211 -0.2252857 -0.4456113), wk = 0.0033223 k( 177) = ( 0.1625220 -0.2346726 -0.4641785), wk = 0.0033223 k( 178) = ( 0.1690228 -0.2440595 -0.4827456), wk = 0.0033223 k( 179) = ( 0.1755237 -0.2534465 -0.5013128), wk = 0.0033223 k( 180) = ( 0.1820246 -0.2628334 -0.5198799), wk = 0.0033223 k( 181) = ( 0.1885255 -0.2722203 -0.5384470), wk = 0.0033223 k( 182) = ( 0.1950264 -0.2816072 -0.5570142), wk = 0.0033223 k( 183) = ( 0.2015272 -0.2909941 -0.5755813), wk = 0.0033223 k( 184) = ( 0.2080281 -0.3003810 -0.5941484), wk = 0.0033223 k( 185) = ( 0.2145290 -0.3097679 -0.6127156), wk = 0.0033223 k( 186) = ( 0.2210299 -0.3191548 -0.6312827), wk = 0.0033223 k( 187) = ( 0.2275308 -0.3285417 -0.6498499), wk = 0.0033223 k( 188) = ( 0.2340316 -0.3379286 -0.6684170), wk = 0.0033223 k( 189) = ( 0.2405325 -0.3473155 -0.6869842), wk = 0.0033223 k( 190) = ( 0.2470334 -0.3567024 -0.7055513), wk = 0.0033223 k( 191) = ( 0.2535343 -0.3660893 -0.7241184), wk = 0.0033223 k( 192) = ( 0.2600351 -0.3754762 -0.7426856), wk = 0.0033223 k( 193) = ( 0.2665360 -0.3848631 -0.7612527), wk = 0.0033223 k( 194) = ( 0.2730369 -0.3942500 -0.7798198), wk = 0.0033223 k( 195) = ( 0.2795378 -0.4036369 -0.7983870), wk = 0.0033223 k( 196) = ( 0.2860387 -0.4130239 -0.8169541), wk = 0.0033223 k( 197) = ( 0.2925395 -0.4224107 -0.8355213), wk = 0.0033223 k( 198) = ( 0.2990404 -0.4317977 -0.8540884), wk = 0.0033223 k( 199) = ( 0.3055413 -0.4411846 -0.8726555), wk = 0.0033223 k( 200) = ( 0.3120422 -0.4505715 -0.8912227), wk = 0.0033223 k( 201) = ( 0.3185430 -0.4599584 -0.9097898), wk = 0.0033223 k( 202) = ( 0.3250439 -0.4693453 -0.9283570), wk = 0.0033223 k( 203) = ( 0.3315448 -0.4787322 -0.9469241), wk = 0.0033223 k( 204) = ( 0.3380457 -0.4881191 -0.9654912), wk = 0.0033223 k( 205) = ( 0.3445466 -0.4975060 -0.9840584), wk = 0.0033223 k( 206) = ( 0.6554534 -0.3412733 -0.8879802), wk = 0.0033223 k( 207) = ( 0.6489762 -0.3205439 -0.8879802), wk = 0.0033223 k( 208) = ( 0.6424990 -0.2998144 -0.8879802), wk = 0.0033223 k( 209) = ( 0.6360218 -0.2790850 -0.8879802), wk = 0.0033223 k( 210) = ( 0.6295445 -0.2583556 -0.8879802), wk = 0.0033223 k( 211) = ( 0.6230673 -0.2376262 -0.8879802), wk = 0.0033223 k( 212) = ( 0.6165901 -0.2168968 -0.8879802), wk = 0.0033223 k( 213) = ( 0.6101129 -0.1961673 -0.8879802), wk = 0.0033223 k( 214) = ( 0.6036356 -0.1754380 -0.8879802), wk = 0.0033223 k( 215) = ( 0.5971584 -0.1547085 -0.8879802), wk = 0.0033223 k( 216) = ( 0.5906812 -0.1339791 -0.8879802), wk = 0.0033223 k( 217) = ( 0.5842040 -0.1132497 -0.8879802), wk = 0.0033223 k( 218) = ( 0.5777267 -0.0925203 -0.8879802), wk = 0.0033223 k( 219) = ( 0.5712495 -0.0717908 -0.8879802), wk = 0.0033223 k( 220) = ( 0.5647723 -0.0510615 -0.8879802), wk = 0.0033223 k( 221) = ( 0.5582950 -0.0303320 -0.8879802), wk = 0.0033223 k( 222) = ( 0.5518178 -0.0096026 -0.8879802), wk = 0.0033223 k( 223) = ( 0.5453406 0.0111268 -0.8879802), wk = 0.0033223 k( 224) = ( 0.5388634 0.0318562 -0.8879802), wk = 0.0033223 k( 225) = ( 0.5323861 0.0525857 -0.8879802), wk = 0.0033223 k( 226) = ( 0.5259089 0.0733150 -0.8879802), wk = 0.0033223 k( 227) = ( 0.5194317 0.0940445 -0.8879802), wk = 0.0033223 k( 228) = ( 0.5129544 0.1147739 -0.8879802), wk = 0.0033223 k( 229) = ( 0.5064772 0.1355033 -0.8879802), wk = 0.0033223 k( 230) = ( 0.5000000 0.1562327 -0.8879802), wk = 0.0033223 k( 231) = ( 0.5000000 0.1562327 -0.8879802), wk = 0.0033223 k( 232) = ( 0.5172726 0.1616298 -0.8773048), wk = 0.0033223 k( 233) = ( 0.5345452 0.1670269 -0.8666295), wk = 0.0033223 k( 234) = ( 0.5518178 0.1724240 -0.8559541), wk = 0.0033223 k( 235) = ( 0.5690904 0.1778211 -0.8452787), wk = 0.0033223 k( 236) = ( 0.5863630 0.1832182 -0.8346034), wk = 0.0033223 k( 237) = ( 0.6036356 0.1886153 -0.8239280), wk = 0.0033223 k( 238) = ( 0.6209082 0.1940124 -0.8132527), wk = 0.0033223 k( 239) = ( 0.6381808 0.1994095 -0.8025773), wk = 0.0033223 k( 240) = ( 0.6554534 0.2048066 -0.7919020), wk = 0.0033223 k( 241) = ( 0.6554534 0.2048066 -0.7919020), wk = 0.0033223 k( 242) = ( 0.6517522 0.2036500 -0.7707596), wk = 0.0033223 k( 243) = ( 0.6480509 0.2024935 -0.7496172), wk = 0.0033223 k( 244) = ( 0.6443496 0.2013370 -0.7284748), wk = 0.0033223 k( 245) = ( 0.6406483 0.2001805 -0.7073324), wk = 0.0033223 k( 246) = ( 0.6369471 0.1990240 -0.6861900), wk = 0.0033223 k( 247) = ( 0.6332458 0.1978674 -0.6650477), wk = 0.0033223 k( 248) = ( 0.6295445 0.1967109 -0.6439053), wk = 0.0033223 k( 249) = ( 0.6258433 0.1955544 -0.6227629), wk = 0.0033223 k( 250) = ( 0.6221420 0.1943979 -0.6016205), wk = 0.0033223 k( 251) = ( 0.6184407 0.1932414 -0.5804781), wk = 0.0033223 k( 252) = ( 0.6147394 0.1920848 -0.5593357), wk = 0.0033223 k( 253) = ( 0.6110382 0.1909283 -0.5381933), wk = 0.0033223 k( 254) = ( 0.6073369 0.1897718 -0.5170510), wk = 0.0033223 k( 255) = ( 0.6036356 0.1886153 -0.4959086), wk = 0.0033223 k( 256) = ( 0.5999343 0.1874588 -0.4747662), wk = 0.0033223 k( 257) = ( 0.5962331 0.1863022 -0.4536238), wk = 0.0033223 k( 258) = ( 0.5925318 0.1851457 -0.4324814), wk = 0.0033223 k( 259) = ( 0.5888305 0.1839892 -0.4113390), wk = 0.0033223 k( 260) = ( 0.5851293 0.1828327 -0.3901966), wk = 0.0033223 k( 261) = ( 0.5814280 0.1816762 -0.3690543), wk = 0.0033223 k( 262) = ( 0.5777267 0.1805196 -0.3479119), wk = 0.0033223 k( 263) = ( 0.5740255 0.1793631 -0.3267695), wk = 0.0033223 k( 264) = ( 0.5703242 0.1782066 -0.3056271), wk = 0.0033223 k( 265) = ( 0.5666229 0.1770501 -0.2844847), wk = 0.0033223 k( 266) = ( 0.5629216 0.1758936 -0.2633423), wk = 0.0033223 k( 267) = ( 0.5592204 0.1747370 -0.2422000), wk = 0.0033223 k( 268) = ( 0.5555191 0.1735805 -0.2210576), wk = 0.0033223 k( 269) = ( 0.5518178 0.1724240 -0.1999152), wk = 0.0033223 k( 270) = ( 0.5481165 0.1712675 -0.1787728), wk = 0.0033223 k( 271) = ( 0.5444153 0.1701110 -0.1576304), wk = 0.0033223 k( 272) = ( 0.5407140 0.1689544 -0.1364880), wk = 0.0033223 k( 273) = ( 0.5370127 0.1677979 -0.1153456), wk = 0.0033223 k( 274) = ( 0.5333115 0.1666414 -0.0942033), wk = 0.0033223 k( 275) = ( 0.5296102 0.1654849 -0.0730609), wk = 0.0033223 k( 276) = ( 0.5259089 0.1643284 -0.0519185), wk = 0.0033223 k( 277) = ( 0.5222076 0.1631718 -0.0307761), wk = 0.0033223 k( 278) = ( 0.5185064 0.1620153 -0.0096337), wk = 0.0033223 k( 279) = ( 0.5148051 0.1608588 0.0115087), wk = 0.0033223 k( 280) = ( 0.5111038 0.1597023 0.0326511), wk = 0.0033223 k( 281) = ( 0.5074025 0.1585458 0.0537934), wk = 0.0033223 k( 282) = ( 0.5037013 0.1573892 0.0749358), wk = 0.0033223 k( 283) = ( 0.5000000 0.1562327 0.0960782), wk = 0.0033223 k( 284) = ( 0.5000000 -0.7219721 -0.4439901), wk = 0.0033223 k( 285) = ( 0.5182886 -0.7127819 -0.4383384), wk = 0.0033223 k( 286) = ( 0.5365773 -0.7035918 -0.4326868), wk = 0.0033223 k( 287) = ( 0.5548659 -0.6944016 -0.4270351), wk = 0.0033223 k( 288) = ( 0.5731546 -0.6852114 -0.4213834), wk = 0.0033223 k( 289) = ( 0.5914432 -0.6760213 -0.4157318), wk = 0.0033223 k( 290) = ( 0.6097318 -0.6668311 -0.4100801), wk = 0.0033223 k( 291) = ( 0.6280205 -0.6576410 -0.4044285), wk = 0.0033223 k( 292) = ( 0.6463091 -0.6484508 -0.3987768), wk = 0.0033223 k( 293) = ( 0.6645978 -0.6392606 -0.3931252), wk = 0.0033223 k( 294) = ( 0.6828864 -0.6300705 -0.3874735), wk = 0.0033223 k( 295) = ( 0.7011750 -0.6208803 -0.3818218), wk = 0.0033223 k( 296) = ( 0.7194637 -0.6116902 -0.3761702), wk = 0.0033223 k( 297) = ( 0.7377523 -0.6025000 -0.3705185), wk = 0.0033223 k( 298) = ( 0.7560410 -0.5933098 -0.3648669), wk = 0.0033223 k( 299) = ( 0.7743296 -0.5841197 -0.3592152), wk = 0.0033223 k( 300) = ( 0.7926182 -0.5749295 -0.3535635), wk = 0.0033223 k( 301) = ( 0.8109069 -0.5657394 -0.3479119), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0111111 0.0000000 0.0000000), wk = 0.0033223 k( 3) = ( 0.0222222 0.0000000 0.0000000), wk = 0.0033223 k( 4) = ( 0.0333333 -0.0000000 0.0000000), wk = 0.0033223 k( 5) = ( 0.0444444 0.0000000 0.0000000), wk = 0.0033223 k( 6) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0033223 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0033223 k( 8) = ( 0.0777778 0.0000000 0.0000000), wk = 0.0033223 k( 9) = ( 0.0888889 -0.0000000 0.0000000), wk = 0.0033223 k( 10) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0033223 k( 11) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0033223 k( 12) = ( 0.1222222 -0.0000000 0.0000000), wk = 0.0033223 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0033223 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0033223 k( 15) = ( 0.1555556 0.0000000 0.0000000), wk = 0.0033223 k( 16) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0033223 k( 17) = ( 0.1777778 -0.0000000 0.0000000), wk = 0.0033223 k( 18) = ( 0.1888889 -0.0000000 0.0000000), wk = 0.0033223 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0033223 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0033223 k( 21) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0033223 k( 22) = ( 0.2333333 -0.0000000 0.0000000), wk = 0.0033223 k( 23) = ( 0.2444444 -0.0000000 0.0000000), wk = 0.0033223 k( 24) = ( 0.2555556 -0.0000000 0.0000000), wk = 0.0033223 k( 25) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0033223 k( 26) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0033223 k( 27) = ( 0.2888889 0.0000000 0.0000000), wk = 0.0033223 k( 28) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0033223 k( 29) = ( 0.3111111 -0.0000000 0.0000000), wk = 0.0033223 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0033223 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0033223 k( 32) = ( 0.3444444 0.0000000 0.0000000), wk = 0.0033223 k( 33) = ( 0.3555556 -0.0000000 0.0000000), wk = 0.0033223 k( 34) = ( 0.3666667 0.0000000 0.0000000), wk = 0.0033223 k( 35) = ( 0.3777778 -0.0000000 0.0000000), wk = 0.0033223 k( 36) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0033223 k( 37) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0033223 k( 38) = ( 0.4111111 0.0000000 0.0000000), wk = 0.0033223 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0033223 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0033223 k( 41) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0033223 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0033223 k( 43) = ( 0.4666667 0.0000000 0.0000000), wk = 0.0033223 k( 44) = ( 0.4777778 -0.0000000 0.0000000), wk = 0.0033223 k( 45) = ( 0.4888889 0.0000000 0.0000000), wk = 0.0033223 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033223 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033223 k( 48) = ( 0.5000000 0.0065205 -0.0065204), wk = 0.0033223 k( 49) = ( 0.5000000 0.0130409 -0.0130409), wk = 0.0033223 k( 50) = ( 0.5000000 0.0195614 -0.0195614), wk = 0.0033223 k( 51) = ( 0.5000000 0.0260818 -0.0260818), wk = 0.0033223 k( 52) = ( 0.5000000 0.0326023 -0.0326023), wk = 0.0033223 k( 53) = ( 0.5000000 0.0391227 -0.0391227), wk = 0.0033223 k( 54) = ( 0.5000000 0.0456432 -0.0456432), wk = 0.0033223 k( 55) = ( 0.5000000 0.0521636 -0.0521636), wk = 0.0033223 k( 56) = ( 0.5000000 0.0586841 -0.0586841), wk = 0.0033223 k( 57) = ( 0.5000000 0.0652045 -0.0652045), wk = 0.0033223 k( 58) = ( 0.5000000 0.0717250 -0.0717250), wk = 0.0033223 k( 59) = ( 0.5000000 0.0782454 -0.0782454), wk = 0.0033223 k( 60) = ( 0.5000000 0.0847659 -0.0847659), wk = 0.0033223 k( 61) = ( 0.5000000 0.0912863 -0.0912863), wk = 0.0033223 k( 62) = ( 0.5000000 0.0978068 -0.0978068), wk = 0.0033223 k( 63) = ( 0.5000000 0.1043272 -0.1043272), wk = 0.0033223 k( 64) = ( 0.5000000 0.1108477 -0.1108477), wk = 0.0033223 k( 65) = ( 0.5000000 0.1173682 -0.1173681), wk = 0.0033223 k( 66) = ( 0.5000000 0.1238886 -0.1238886), wk = 0.0033223 k( 67) = ( 0.5000000 0.1304091 -0.1304090), wk = 0.0033223 k( 68) = ( 0.5000000 0.1369295 -0.1369295), wk = 0.0033223 k( 69) = ( 0.5000000 0.1434500 -0.1434500), wk = 0.0033223 k( 70) = ( 0.5000000 0.1499704 -0.1499704), wk = 0.0033223 k( 71) = ( 0.5000000 0.1564909 -0.1564909), wk = 0.0033223 k( 72) = ( 0.5000000 0.1630113 -0.1630113), wk = 0.0033223 k( 73) = ( 0.5000000 0.1695318 -0.1695318), wk = 0.0033223 k( 74) = ( 0.5000000 0.1760522 -0.1760522), wk = 0.0033223 k( 75) = ( 0.5000000 0.1825727 -0.1825727), wk = 0.0033223 k( 76) = ( 0.5000000 0.1890931 -0.1890931), wk = 0.0033223 k( 77) = ( 0.8109069 0.5000000 0.1890931), wk = 0.0033223 k( 78) = ( 0.8044296 0.5000000 0.1955704), wk = 0.0033223 k( 79) = ( 0.7979524 0.5000000 0.2020476), wk = 0.0033223 k( 80) = ( 0.7914752 0.5000000 0.2085248), wk = 0.0033223 k( 81) = ( 0.7849980 0.5000000 0.2150020), wk = 0.0033223 k( 82) = ( 0.7785207 0.5000000 0.2214793), wk = 0.0033223 k( 83) = ( 0.7720435 0.5000000 0.2279565), wk = 0.0033223 k( 84) = ( 0.7655663 0.5000000 0.2344337), wk = 0.0033223 k( 85) = ( 0.7590891 0.5000000 0.2409109), wk = 0.0033223 k( 86) = ( 0.7526118 0.5000000 0.2473882), wk = 0.0033223 k( 87) = ( 0.7461346 0.5000000 0.2538654), wk = 0.0033223 k( 88) = ( 0.7396574 0.5000000 0.2603426), wk = 0.0033223 k( 89) = ( 0.7331802 0.5000000 0.2668198), wk = 0.0033223 k( 90) = ( 0.7267029 0.5000000 0.2732971), wk = 0.0033223 k( 91) = ( 0.7202257 0.5000000 0.2797743), wk = 0.0033223 k( 92) = ( 0.7137485 0.5000000 0.2862515), wk = 0.0033223 k( 93) = ( 0.7072713 0.5000000 0.2927288), wk = 0.0033223 k( 94) = ( 0.7007940 0.5000000 0.2992060), wk = 0.0033223 k( 95) = ( 0.6943168 0.5000000 0.3056832), wk = 0.0033223 k( 96) = ( 0.6878396 0.5000000 0.3121604), wk = 0.0033223 k( 97) = ( 0.6813623 0.5000000 0.3186377), wk = 0.0033223 k( 98) = ( 0.6748851 0.5000000 0.3251149), wk = 0.0033223 k( 99) = ( 0.6684079 0.5000000 0.3315921), wk = 0.0033223 k( 100) = ( 0.6619307 0.5000000 0.3380693), wk = 0.0033223 k( 101) = ( 0.6554534 0.5000000 0.3445466), wk = 0.0033223 k( 102) = ( 0.6489762 0.5000000 0.3510238), wk = 0.0033223 k( 103) = ( 0.6424990 0.5000000 0.3575010), wk = 0.0033223 k( 104) = ( 0.6360218 0.5000000 0.3639782), wk = 0.0033223 k( 105) = ( 0.6295445 0.5000000 0.3704555), wk = 0.0033223 k( 106) = ( 0.6230673 0.5000000 0.3769327), wk = 0.0033223 k( 107) = ( 0.6165901 0.5000000 0.3834099), wk = 0.0033223 k( 108) = ( 0.6101129 0.5000000 0.3898872), wk = 0.0033223 k( 109) = ( 0.6036356 0.5000000 0.3963644), wk = 0.0033223 k( 110) = ( 0.5971584 0.5000000 0.4028416), wk = 0.0033223 k( 111) = ( 0.5906812 0.5000000 0.4093188), wk = 0.0033223 k( 112) = ( 0.5842040 0.5000000 0.4157960), wk = 0.0033223 k( 113) = ( 0.5777267 0.5000000 0.4222733), wk = 0.0033223 k( 114) = ( 0.5712495 0.5000000 0.4287505), wk = 0.0033223 k( 115) = ( 0.5647723 0.5000000 0.4352277), wk = 0.0033223 k( 116) = ( 0.5582950 0.5000000 0.4417050), wk = 0.0033223 k( 117) = ( 0.5518178 0.5000000 0.4481822), wk = 0.0033223 k( 118) = ( 0.5453406 0.5000000 0.4546594), wk = 0.0033223 k( 119) = ( 0.5388634 0.5000000 0.4611366), wk = 0.0033223 k( 120) = ( 0.5323861 0.5000000 0.4676139), wk = 0.0033223 k( 121) = ( 0.5259089 0.5000000 0.4740911), wk = 0.0033223 k( 122) = ( 0.5194317 0.5000000 0.4805683), wk = 0.0033223 k( 123) = ( 0.5129544 0.5000000 0.4870455), wk = 0.0033223 k( 124) = ( 0.5064772 0.5000000 0.4935228), wk = 0.0033223 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 127) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0033223 k( 128) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0033223 k( 129) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0033223 k( 130) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0033223 k( 131) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0033223 k( 132) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0033223 k( 133) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0033223 k( 134) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0033223 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0033223 k( 136) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0033223 k( 137) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0033223 k( 138) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0033223 k( 139) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0033223 k( 140) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0033223 k( 141) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0033223 k( 142) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0033223 k( 143) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0033223 k( 144) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0033223 k( 145) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0033223 k( 146) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0033223 k( 147) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0033223 k( 148) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0033223 k( 149) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0033223 k( 150) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0033223 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 153) = ( 0.0065009 0.0000000 -0.0065009), wk = 0.0033223 k( 154) = ( 0.0130018 0.0000000 -0.0130018), wk = 0.0033223 k( 155) = ( 0.0195026 -0.0000000 -0.0195026), wk = 0.0033223 k( 156) = ( 0.0260035 -0.0000000 -0.0260035), wk = 0.0033223 k( 157) = ( 0.0325044 -0.0000000 -0.0325044), wk = 0.0033223 k( 158) = ( 0.0390053 -0.0000000 -0.0390053), wk = 0.0033223 k( 159) = ( 0.0455062 -0.0000000 -0.0455061), wk = 0.0033223 k( 160) = ( 0.0520070 0.0000000 -0.0520070), wk = 0.0033223 k( 161) = ( 0.0585079 -0.0000000 -0.0585079), wk = 0.0033223 k( 162) = ( 0.0650088 0.0000000 -0.0650088), wk = 0.0033223 k( 163) = ( 0.0715097 0.0000000 -0.0715097), wk = 0.0033223 k( 164) = ( 0.0780105 -0.0000000 -0.0780105), wk = 0.0033223 k( 165) = ( 0.0845114 -0.0000000 -0.0845114), wk = 0.0033223 k( 166) = ( 0.0910123 -0.0000000 -0.0910123), wk = 0.0033223 k( 167) = ( 0.0975132 -0.0000000 -0.0975132), wk = 0.0033223 k( 168) = ( 0.1040141 0.0000000 -0.1040141), wk = 0.0033223 k( 169) = ( 0.1105149 0.0000000 -0.1105149), wk = 0.0033223 k( 170) = ( 0.1170158 -0.0000000 -0.1170158), wk = 0.0033223 k( 171) = ( 0.1235167 0.0000000 -0.1235167), wk = 0.0033223 k( 172) = ( 0.1300176 0.0000000 -0.1300176), wk = 0.0033223 k( 173) = ( 0.1365185 0.0000000 -0.1365184), wk = 0.0033223 k( 174) = ( 0.1430193 0.0000000 -0.1430193), wk = 0.0033223 k( 175) = ( 0.1495202 0.0000000 -0.1495202), wk = 0.0033223 k( 176) = ( 0.1560211 -0.0000000 -0.1560211), wk = 0.0033223 k( 177) = ( 0.1625220 0.0000000 -0.1625220), wk = 0.0033223 k( 178) = ( 0.1690228 -0.0000000 -0.1690228), wk = 0.0033223 k( 179) = ( 0.1755237 0.0000000 -0.1755237), wk = 0.0033223 k( 180) = ( 0.1820246 -0.0000000 -0.1820246), wk = 0.0033223 k( 181) = ( 0.1885255 0.0000000 -0.1885255), wk = 0.0033223 k( 182) = ( 0.1950264 -0.0000000 -0.1950264), wk = 0.0033223 k( 183) = ( 0.2015272 -0.0000000 -0.2015272), wk = 0.0033223 k( 184) = ( 0.2080281 0.0000000 -0.2080281), wk = 0.0033223 k( 185) = ( 0.2145290 -0.0000000 -0.2145290), wk = 0.0033223 k( 186) = ( 0.2210299 0.0000000 -0.2210299), wk = 0.0033223 k( 187) = ( 0.2275308 0.0000000 -0.2275307), wk = 0.0033223 k( 188) = ( 0.2340316 0.0000000 -0.2340316), wk = 0.0033223 k( 189) = ( 0.2405325 0.0000000 -0.2405325), wk = 0.0033223 k( 190) = ( 0.2470334 0.0000000 -0.2470334), wk = 0.0033223 k( 191) = ( 0.2535343 -0.0000000 -0.2535343), wk = 0.0033223 k( 192) = ( 0.2600351 0.0000000 -0.2600351), wk = 0.0033223 k( 193) = ( 0.2665360 0.0000000 -0.2665360), wk = 0.0033223 k( 194) = ( 0.2730369 0.0000000 -0.2730369), wk = 0.0033223 k( 195) = ( 0.2795378 0.0000000 -0.2795378), wk = 0.0033223 k( 196) = ( 0.2860387 0.0000000 -0.2860387), wk = 0.0033223 k( 197) = ( 0.2925395 0.0000000 -0.2925395), wk = 0.0033223 k( 198) = ( 0.2990404 0.0000000 -0.2990404), wk = 0.0033223 k( 199) = ( 0.3055413 0.0000000 -0.3055413), wk = 0.0033223 k( 200) = ( 0.3120422 0.0000000 -0.3120422), wk = 0.0033223 k( 201) = ( 0.3185430 0.0000000 -0.3185430), wk = 0.0033223 k( 202) = ( 0.3250439 -0.0000000 -0.3250439), wk = 0.0033223 k( 203) = ( 0.3315448 0.0000000 -0.3315448), wk = 0.0033223 k( 204) = ( 0.3380457 -0.0000000 -0.3380457), wk = 0.0033223 k( 205) = ( 0.3445466 0.0000000 -0.3445466), wk = 0.0033223 k( 206) = ( 0.6554534 0.3445466 0.0000000), wk = 0.0033223 k( 207) = ( 0.6489762 0.3510238 0.0000000), wk = 0.0033223 k( 208) = ( 0.6424990 0.3575010 0.0000000), wk = 0.0033223 k( 209) = ( 0.6360218 0.3639782 0.0000000), wk = 0.0033223 k( 210) = ( 0.6295445 0.3704555 0.0000000), wk = 0.0033223 k( 211) = ( 0.6230673 0.3769327 0.0000000), wk = 0.0033223 k( 212) = ( 0.6165901 0.3834099 0.0000000), wk = 0.0033223 k( 213) = ( 0.6101129 0.3898872 0.0000000), wk = 0.0033223 k( 214) = ( 0.6036356 0.3963644 0.0000000), wk = 0.0033223 k( 215) = ( 0.5971584 0.4028416 0.0000000), wk = 0.0033223 k( 216) = ( 0.5906812 0.4093188 0.0000000), wk = 0.0033223 k( 217) = ( 0.5842040 0.4157960 0.0000000), wk = 0.0033223 k( 218) = ( 0.5777267 0.4222733 0.0000000), wk = 0.0033223 k( 219) = ( 0.5712495 0.4287505 0.0000000), wk = 0.0033223 k( 220) = ( 0.5647723 0.4352277 0.0000000), wk = 0.0033223 k( 221) = ( 0.5582950 0.4417050 0.0000000), wk = 0.0033223 k( 222) = ( 0.5518178 0.4481822 0.0000000), wk = 0.0033223 k( 223) = ( 0.5453406 0.4546594 0.0000000), wk = 0.0033223 k( 224) = ( 0.5388634 0.4611366 0.0000000), wk = 0.0033223 k( 225) = ( 0.5323861 0.4676139 0.0000000), wk = 0.0033223 k( 226) = ( 0.5259089 0.4740911 0.0000000), wk = 0.0033223 k( 227) = ( 0.5194317 0.4805683 0.0000000), wk = 0.0033223 k( 228) = ( 0.5129544 0.4870455 0.0000000), wk = 0.0033223 k( 229) = ( 0.5064772 0.4935228 0.0000000), wk = 0.0033223 k( 230) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 231) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 232) = ( 0.5172726 0.5172726 0.0210104), wk = 0.0033223 k( 233) = ( 0.5345452 0.5345452 0.0420207), wk = 0.0033223 k( 234) = ( 0.5518178 0.5518178 0.0630310), wk = 0.0033223 k( 235) = ( 0.5690904 0.5690904 0.0840414), wk = 0.0033223 k( 236) = ( 0.5863630 0.5863630 0.1050517), wk = 0.0033223 k( 237) = ( 0.6036356 0.6036356 0.1260621), wk = 0.0033223 k( 238) = ( 0.6209082 0.6209082 0.1470724), wk = 0.0033223 k( 239) = ( 0.6381808 0.6381808 0.1680828), wk = 0.0033223 k( 240) = ( 0.6554534 0.6554534 0.1890931), wk = 0.0033223 k( 241) = ( 0.6554534 0.6554534 0.1890931), wk = 0.0033223 k( 242) = ( 0.6517522 0.6517522 0.1964957), wk = 0.0033223 k( 243) = ( 0.6480509 0.6480509 0.2038982), wk = 0.0033223 k( 244) = ( 0.6443496 0.6443496 0.2113008), wk = 0.0033223 k( 245) = ( 0.6406483 0.6406483 0.2187033), wk = 0.0033223 k( 246) = ( 0.6369471 0.6369471 0.2261059), wk = 0.0033223 k( 247) = ( 0.6332458 0.6332458 0.2335084), wk = 0.0033223 k( 248) = ( 0.6295445 0.6295445 0.2409109), wk = 0.0033223 k( 249) = ( 0.6258433 0.6258433 0.2483135), wk = 0.0033223 k( 250) = ( 0.6221420 0.6221420 0.2557160), wk = 0.0033223 k( 251) = ( 0.6184407 0.6184407 0.2631186), wk = 0.0033223 k( 252) = ( 0.6147394 0.6147394 0.2705211), wk = 0.0033223 k( 253) = ( 0.6110382 0.6110382 0.2779237), wk = 0.0033223 k( 254) = ( 0.6073369 0.6073369 0.2853262), wk = 0.0033223 k( 255) = ( 0.6036356 0.6036356 0.2927287), wk = 0.0033223 k( 256) = ( 0.5999343 0.5999343 0.3001313), wk = 0.0033223 k( 257) = ( 0.5962331 0.5962331 0.3075338), wk = 0.0033223 k( 258) = ( 0.5925318 0.5925318 0.3149364), wk = 0.0033223 k( 259) = ( 0.5888305 0.5888305 0.3223389), wk = 0.0033223 k( 260) = ( 0.5851293 0.5851293 0.3297415), wk = 0.0033223 k( 261) = ( 0.5814280 0.5814280 0.3371440), wk = 0.0033223 k( 262) = ( 0.5777267 0.5777267 0.3445466), wk = 0.0033223 k( 263) = ( 0.5740255 0.5740255 0.3519491), wk = 0.0033223 k( 264) = ( 0.5703242 0.5703242 0.3593517), wk = 0.0033223 k( 265) = ( 0.5666229 0.5666229 0.3667542), wk = 0.0033223 k( 266) = ( 0.5629216 0.5629216 0.3741567), wk = 0.0033223 k( 267) = ( 0.5592204 0.5592204 0.3815593), wk = 0.0033223 k( 268) = ( 0.5555191 0.5555191 0.3889618), wk = 0.0033223 k( 269) = ( 0.5518178 0.5518178 0.3963644), wk = 0.0033223 k( 270) = ( 0.5481165 0.5481165 0.4037669), wk = 0.0033223 k( 271) = ( 0.5444153 0.5444153 0.4111695), wk = 0.0033223 k( 272) = ( 0.5407140 0.5407140 0.4185720), wk = 0.0033223 k( 273) = ( 0.5370127 0.5370127 0.4259746), wk = 0.0033223 k( 274) = ( 0.5333115 0.5333115 0.4333771), wk = 0.0033223 k( 275) = ( 0.5296102 0.5296102 0.4407796), wk = 0.0033223 k( 276) = ( 0.5259089 0.5259089 0.4481822), wk = 0.0033223 k( 277) = ( 0.5222076 0.5222076 0.4555847), wk = 0.0033223 k( 278) = ( 0.5185064 0.5185064 0.4629873), wk = 0.0033223 k( 279) = ( 0.5148051 0.5148051 0.4703898), wk = 0.0033223 k( 280) = ( 0.5111038 0.5111038 0.4777924), wk = 0.0033223 k( 281) = ( 0.5074025 0.5074025 0.4851949), wk = 0.0033223 k( 282) = ( 0.5037013 0.5037013 0.4925975), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 284) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033223 k( 285) = ( 0.5182886 0.0202674 0.0202674), wk = 0.0033223 k( 286) = ( 0.5365773 0.0405349 0.0405349), wk = 0.0033223 k( 287) = ( 0.5548659 0.0608023 0.0608023), wk = 0.0033223 k( 288) = ( 0.5731546 0.0810698 0.0810698), wk = 0.0033223 k( 289) = ( 0.5914432 0.1013372 0.1013372), wk = 0.0033223 k( 290) = ( 0.6097318 0.1216047 0.1216047), wk = 0.0033223 k( 291) = ( 0.6280205 0.1418721 0.1418721), wk = 0.0033223 k( 292) = ( 0.6463091 0.1621396 0.1621396), wk = 0.0033223 k( 293) = ( 0.6645978 0.1824070 0.1824070), wk = 0.0033223 k( 294) = ( 0.6828864 0.2026745 0.2026745), wk = 0.0033223 k( 295) = ( 0.7011750 0.2229419 0.2229419), wk = 0.0033223 k( 296) = ( 0.7194637 0.2432093 0.2432093), wk = 0.0033223 k( 297) = ( 0.7377523 0.2634768 0.2634768), wk = 0.0033223 k( 298) = ( 0.7560410 0.2837442 0.2837442), wk = 0.0033223 k( 299) = ( 0.7743296 0.3040117 0.3040117), wk = 0.0033223 k( 300) = ( 0.7926182 0.3242791 0.3242791), wk = 0.0033223 k( 301) = ( 0.8109069 0.3445466 0.3445466), wk = 0.0033223 Dense grid: 90781 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 27533 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 204, 42) NL pseudopotentials 0.15 Mb ( 102, 97) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2523) G-vector shells 0.02 Mb ( 2048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 204, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 97, 2, 42) The potential is recalculated from file : ./BaHgO2.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 5.0 secs Computing kpt #: 3 total cpu time spent up to now is 5.9 secs Computing kpt #: 4 total cpu time spent up to now is 6.7 secs Computing kpt #: 5 total cpu time spent up to now is 7.6 secs Computing kpt #: 6 total cpu time spent up to now is 8.3 secs Computing kpt #: 7 total cpu time spent up to now is 9.1 secs Computing kpt #: 8 total cpu time spent up to now is 10.0 secs Computing kpt #: 9 total cpu time spent up to now is 10.8 secs Computing kpt #: 10 total cpu time spent up to now is 11.6 secs Computing kpt #: 11 total cpu time spent up to now is 12.5 secs Computing kpt #: 12 total cpu time spent up to now is 13.4 secs Computing kpt #: 13 total cpu time spent up to now is 14.3 secs Computing kpt #: 14 total cpu time spent up to now is 15.2 secs Computing kpt #: 15 total cpu time spent up to now is 16.3 secs Computing kpt #: 16 total cpu time spent up to now is 17.2 secs Computing kpt #: 17 total cpu time spent up to now is 18.1 secs Computing kpt #: 18 total cpu time spent up to now is 19.0 secs Computing kpt #: 19 total cpu time spent up to now is 20.1 secs Computing kpt #: 20 total cpu time spent up to now is 21.2 secs Computing kpt #: 21 total cpu time spent up to now is 22.0 secs Computing kpt #: 22 total cpu time spent up to now is 23.1 secs Computing kpt #: 23 total cpu time spent up to now is 24.3 secs Computing kpt #: 24 total cpu time spent up to now is 25.2 secs Computing kpt #: 25 total cpu time spent up to now is 26.1 secs Computing kpt #: 26 total cpu time spent up to now is 27.2 secs Computing kpt #: 27 total cpu time spent up to now is 28.3 secs Computing kpt #: 28 total cpu time spent up to now is 29.3 secs Computing kpt #: 29 total cpu time spent up to now is 30.4 secs Computing kpt #: 30 total cpu time spent up to now is 31.3 secs Computing kpt #: 31 total cpu time spent up to now is 32.2 secs Computing kpt #: 32 total cpu time spent up to now is 33.2 secs Computing kpt #: 33 total cpu time spent up to now is 34.1 secs Computing kpt #: 34 total cpu time spent up to now is 35.0 secs Computing kpt #: 35 total cpu time spent up to now is 35.9 secs Computing kpt #: 36 total cpu time spent up to now is 36.7 secs Computing kpt #: 37 total cpu time spent up to now is 37.6 secs Computing kpt #: 38 total cpu time spent up to now is 38.4 secs Computing kpt #: 39 total cpu time spent up to now is 39.2 secs Computing kpt #: 40 total cpu time spent up to now is 40.0 secs Computing kpt #: 41 total cpu time spent up to now is 40.8 secs Computing kpt #: 42 total cpu time spent up to now is 41.6 secs Computing kpt #: 43 total cpu time spent up to now is 42.3 secs Computing kpt #: 44 total cpu time spent up to now is 43.1 secs Computing kpt #: 45 total cpu time spent up to now is 43.9 secs Computing kpt #: 46 total cpu time spent up to now is 44.6 secs Computing kpt #: 47 total cpu time spent up to now is 45.4 secs Computing kpt #: 48 total cpu time spent up to now is 46.2 secs Computing kpt #: 49 total cpu time spent up to now is 47.0 secs Computing kpt #: 50 total cpu time spent up to now is 47.7 secs Computing kpt #: 51 total cpu time spent up to now is 48.4 secs Computing kpt #: 52 total cpu time spent up to now is 49.1 secs Computing kpt #: 53 total cpu time spent up to now is 49.8 secs Computing kpt #: 54 total cpu time spent up to now is 50.5 secs Computing kpt #: 55 total cpu time spent up to now is 52.7 secs Computing kpt #: 56 total cpu time spent up to now is 53.3 secs Computing kpt #: 57 total cpu time spent up to now is 53.9 secs Computing kpt #: 58 total cpu time spent up to now is 54.5 secs Computing kpt #: 59 total cpu time spent up to now is 55.1 secs Computing kpt #: 60 total cpu time spent up to now is 55.8 secs Computing kpt #: 61 total cpu time spent up to now is 56.4 secs Computing kpt #: 62 total cpu time spent up to now is 57.0 secs Computing kpt #: 63 total cpu time spent up to now is 57.7 secs Computing kpt #: 64 total cpu time spent up to now is 58.3 secs Computing kpt #: 65 total cpu time spent up to now is 59.1 secs Computing kpt #: 66 total cpu time spent up to now is 59.7 secs Computing kpt #: 67 total cpu time spent up to now is 60.5 secs Computing kpt #: 68 total cpu time spent up to now is 61.2 secs Computing kpt #: 69 total cpu time spent up to now is 62.0 secs Computing kpt #: 70 total cpu time spent up to now is 62.8 secs Computing kpt #: 71 total cpu time spent up to now is 63.7 secs Computing kpt #: 72 total cpu time spent up to now is 64.6 secs Computing kpt #: 73 total cpu time spent up to now is 65.5 secs Computing kpt #: 74 total cpu time spent up to now is 66.4 secs Computing kpt #: 75 total cpu time spent up to now is 67.3 secs Computing kpt #: 76 total cpu time spent up to now is 68.2 secs Computing kpt #: 77 total cpu time spent up to now is 69.2 secs Computing kpt #: 78 total cpu time spent up to now is 70.1 secs Computing kpt #: 79 total cpu time spent up to now is 71.0 secs Computing kpt #: 80 total cpu time spent up to now is 71.9 secs Computing kpt #: 81 total cpu time spent up to now is 72.8 secs Computing kpt #: 82 total cpu time spent up to now is 73.7 secs Computing kpt #: 83 total cpu time spent up to now is 74.6 secs Computing kpt #: 84 total cpu time spent up to now is 75.5 secs Computing kpt #: 85 total cpu time spent up to now is 76.3 secs Computing kpt #: 86 total cpu time spent up to now is 77.2 secs Computing kpt #: 87 total cpu time spent up to now is 78.2 secs Computing kpt #: 88 total cpu time spent up to now is 79.4 secs Computing kpt #: 89 total cpu time spent up to now is 80.2 secs Computing kpt #: 90 total cpu time spent up to now is 81.0 secs Computing kpt #: 91 total cpu time spent up to now is 81.8 secs Computing kpt #: 92 total cpu time spent up to now is 82.6 secs Computing kpt #: 93 total cpu time spent up to now is 83.5 secs Computing kpt #: 94 total cpu time spent up to now is 84.3 secs Computing kpt #: 95 total cpu time spent up to now is 85.1 secs Computing kpt #: 96 total cpu time spent up to now is 86.0 secs Computing kpt #: 97 total cpu time spent up to now is 86.8 secs Computing kpt #: 98 total cpu time spent up to now is 87.6 secs Computing kpt #: 99 total cpu time spent up to now is 88.4 secs Computing kpt #: 100 total cpu time spent up to now is 89.3 secs Computing kpt #: 101 total cpu time spent up to now is 90.1 secs Computing kpt #: 102 total cpu time spent up to now is 90.9 secs Computing kpt #: 103 total cpu time spent up to now is 91.6 secs Computing kpt #: 104 total cpu time spent up to now is 92.4 secs Computing kpt #: 105 total cpu time spent up to now is 93.1 secs Computing kpt #: 106 total cpu time spent up to now is 93.9 secs Computing kpt #: 107 total cpu time spent up to now is 94.6 secs Computing kpt #: 108 total cpu time spent up to now is 95.4 secs Computing kpt #: 109 total cpu time spent up to now is 96.1 secs Computing kpt #: 110 total cpu time spent up to now is 96.9 secs Computing kpt #: 111 total cpu time spent up to now is 97.7 secs Computing kpt #: 112 total cpu time spent up to now is 98.4 secs Computing kpt #: 113 total cpu time spent up to now is 99.2 secs Computing kpt #: 114 total cpu time spent up to now is 100.0 secs Computing kpt #: 115 total cpu time spent up to now is 100.7 secs Computing kpt #: 116 total cpu time spent up to now is 101.5 secs Computing kpt #: 117 total cpu time spent up to now is 102.3 secs Computing kpt #: 118 total cpu time spent up to now is 103.1 secs Computing kpt #: 119 total cpu time spent up to now is 103.8 secs Computing kpt #: 120 total cpu time spent up to now is 104.7 secs Computing kpt #: 121 total cpu time spent up to now is 105.5 secs Computing kpt #: 122 total cpu time spent up to now is 106.3 secs Computing kpt #: 123 total cpu time spent up to now is 107.1 secs Computing kpt #: 124 total cpu time spent up to now is 107.8 secs Computing kpt #: 125 total cpu time spent up to now is 108.6 secs Computing kpt #: 126 total cpu time spent up to now is 109.3 secs Computing kpt #: 127 total cpu time spent up to now is 110.0 secs Computing kpt #: 128 total cpu time spent up to now is 110.7 secs Computing kpt #: 129 total cpu time spent up to now is 111.4 secs Computing kpt #: 130 total cpu time spent up to now is 112.2 secs Computing kpt #: 131 total cpu time spent up to now is 113.1 secs Computing kpt #: 132 total cpu time spent up to now is 114.0 secs Computing kpt #: 133 total cpu time spent up to now is 114.8 secs Computing kpt #: 134 total cpu time spent up to now is 115.5 secs Computing kpt #: 135 total cpu time spent up to now is 116.2 secs Computing kpt #: 136 total cpu time spent up to now is 117.0 secs Computing kpt #: 137 total cpu time spent up to now is 118.3 secs Computing kpt #: 138 total cpu time spent up to now is 119.2 secs Computing kpt #: 139 total cpu time spent up to now is 120.0 secs Computing kpt #: 140 total cpu time spent up to now is 120.9 secs Computing kpt #: 141 total cpu time spent up to now is 121.8 secs Computing kpt #: 142 total cpu time spent up to now is 122.6 secs Computing kpt #: 143 total cpu time spent up to now is 123.4 secs Computing kpt #: 144 total cpu time spent up to now is 124.1 secs Computing kpt #: 145 total cpu time spent up to now is 125.0 secs Computing kpt #: 146 total cpu time spent up to now is 126.0 secs Computing kpt #: 147 total cpu time spent up to now is 126.9 secs Computing kpt #: 148 total cpu time spent up to now is 127.8 secs Computing kpt #: 149 total cpu time spent up to now is 128.7 secs Computing kpt #: 150 total cpu time spent up to now is 129.6 secs Computing kpt #: 151 total cpu time spent up to now is 130.6 secs Computing kpt #: 152 total cpu time spent up to now is 131.3 secs Computing kpt #: 153 total cpu time spent up to now is 132.1 secs Computing kpt #: 154 total cpu time spent up to now is 132.8 secs Computing kpt #: 155 total cpu time spent up to now is 133.8 secs Computing kpt #: 156 total cpu time spent up to now is 134.5 secs Computing kpt #: 157 total cpu time spent up to now is 135.3 secs Computing kpt #: 158 total cpu time spent up to now is 136.2 secs Computing kpt #: 159 total cpu time spent up to now is 137.0 secs Computing kpt #: 160 total cpu time spent up to now is 137.9 secs Computing kpt #: 161 total cpu time spent up to now is 138.6 secs Computing kpt #: 162 total cpu time spent up to now is 139.4 secs Computing kpt #: 163 total cpu time spent up to now is 140.3 secs Computing kpt #: 164 total cpu time spent up to now is 141.2 secs Computing kpt #: 165 total cpu time spent up to now is 142.1 secs Computing kpt #: 166 total cpu time spent up to now is 143.3 secs Computing kpt #: 167 total cpu time spent up to now is 144.2 secs Computing kpt #: 168 total cpu time spent up to now is 145.0 secs Computing kpt #: 169 total cpu time spent up to now is 145.8 secs Computing kpt #: 170 total cpu time spent up to now is 146.7 secs Computing kpt #: 171 total cpu time spent up to now is 147.6 secs Computing kpt #: 172 total cpu time spent up to now is 148.3 secs Computing kpt #: 173 total cpu time spent up to now is 149.2 secs Computing kpt #: 174 total cpu time spent up to now is 150.1 secs Computing kpt #: 175 total cpu time spent up to now is 151.0 secs Computing kpt #: 176 total cpu time spent up to now is 151.9 secs Computing kpt #: 177 total cpu time spent up to now is 152.8 secs Computing kpt #: 178 total cpu time spent up to now is 153.9 secs Computing kpt #: 179 total cpu time spent up to now is 154.7 secs Computing kpt #: 180 total cpu time spent up to now is 155.6 secs Computing kpt #: 181 total cpu time spent up to now is 156.5 secs Computing kpt #: 182 total cpu time spent up to now is 157.4 secs Computing kpt #: 183 total cpu time spent up to now is 158.3 secs Computing kpt #: 184 total cpu time spent up to now is 159.1 secs Computing kpt #: 185 total cpu time spent up to now is 159.9 secs Computing kpt #: 186 total cpu time spent up to now is 160.7 secs Computing kpt #: 187 total cpu time spent up to now is 161.4 secs Computing kpt #: 188 total cpu time spent up to now is 162.2 secs Computing kpt #: 189 total cpu time spent up to now is 163.0 secs Computing kpt #: 190 total cpu time spent up to now is 163.7 secs Computing kpt #: 191 total cpu time spent up to now is 164.4 secs Computing kpt #: 192 total cpu time spent up to now is 165.2 secs Computing kpt #: 193 total cpu time spent up to now is 165.9 secs Computing kpt #: 194 total cpu time spent up to now is 166.7 secs Computing kpt #: 195 total cpu time spent up to now is 167.4 secs Computing kpt #: 196 total cpu time spent up to now is 168.0 secs Computing kpt #: 197 total cpu time spent up to now is 168.9 secs Computing kpt #: 198 total cpu time spent up to now is 169.6 secs Computing kpt #: 199 total cpu time spent up to now is 170.5 secs Computing kpt #: 200 total cpu time spent up to now is 171.4 secs Computing kpt #: 201 total cpu time spent up to now is 172.3 secs Computing kpt #: 202 total cpu time spent up to now is 173.3 secs Computing kpt #: 203 total cpu time spent up to now is 174.6 secs Computing kpt #: 204 total cpu time spent up to now is 175.5 secs Computing kpt #: 205 total cpu time spent up to now is 176.4 secs Computing kpt #: 206 total cpu time spent up to now is 177.3 secs Computing kpt #: 207 total cpu time spent up to now is 178.1 secs Computing kpt #: 208 total cpu time spent up to now is 179.0 secs Computing kpt #: 209 total cpu time spent up to now is 179.8 secs Computing kpt #: 210 total cpu time spent up to now is 180.6 secs Computing kpt #: 211 total cpu time spent up to now is 181.4 secs Computing kpt #: 212 total cpu time spent up to now is 182.1 secs Computing kpt #: 213 total cpu time spent up to now is 182.8 secs Computing kpt #: 214 total cpu time spent up to now is 183.6 secs Computing kpt #: 215 total cpu time spent up to now is 184.3 secs Computing kpt #: 216 total cpu time spent up to now is 185.0 secs Computing kpt #: 217 total cpu time spent up to now is 185.7 secs Computing kpt #: 218 total cpu time spent up to now is 186.3 secs Computing kpt #: 219 total cpu time spent up to now is 186.8 secs Computing kpt #: 220 total cpu time spent up to now is 187.5 secs Computing kpt #: 221 total cpu time spent up to now is 188.2 secs Computing kpt #: 222 total cpu time spent up to now is 189.0 secs Computing kpt #: 223 total cpu time spent up to now is 189.7 secs Computing kpt #: 224 total cpu time spent up to now is 190.4 secs Computing kpt #: 225 total cpu time spent up to now is 191.0 secs Computing kpt #: 226 total cpu time spent up to now is 191.7 secs Computing kpt #: 227 total cpu time spent up to now is 192.3 secs Computing kpt #: 228 total cpu time spent up to now is 193.0 secs Computing kpt #: 229 total cpu time spent up to now is 193.7 secs Computing kpt #: 230 total cpu time spent up to now is 194.4 secs Computing kpt #: 231 total cpu time spent up to now is 195.0 secs Computing kpt #: 232 total cpu time spent up to now is 195.6 secs Computing kpt #: 233 total cpu time spent up to now is 196.4 secs Computing kpt #: 234 total cpu time spent up to now is 197.2 secs Computing kpt #: 235 total cpu time spent up to now is 198.0 secs Computing kpt #: 236 total cpu time spent up to now is 198.8 secs Computing kpt #: 237 total cpu time spent up to now is 199.6 secs Computing kpt #: 238 total cpu time spent up to now is 200.4 secs Computing kpt #: 239 total cpu time spent up to now is 201.2 secs Computing kpt #: 240 total cpu time spent up to now is 202.1 secs Computing kpt #: 241 total cpu time spent up to now is 202.9 secs Computing kpt #: 242 total cpu time spent up to now is 203.8 secs Computing kpt #: 243 total cpu time spent up to now is 204.6 secs Computing kpt #: 244 total cpu time spent up to now is 205.4 secs Computing kpt #: 245 total cpu time spent up to now is 206.1 secs Computing kpt #: 246 total cpu time spent up to now is 206.9 secs Computing kpt #: 247 total cpu time spent up to now is 207.7 secs Computing kpt #: 248 total cpu time spent up to now is 208.5 secs Computing kpt #: 249 total cpu time spent up to now is 209.2 secs Computing kpt #: 250 total cpu time spent up to now is 210.0 secs Computing kpt #: 251 total cpu time spent up to now is 210.8 secs Computing kpt #: 252 total cpu time spent up to now is 211.5 secs Computing kpt #: 253 total cpu time spent up to now is 212.2 secs Computing kpt #: 254 total cpu time spent up to now is 213.0 secs Computing kpt #: 255 total cpu time spent up to now is 213.7 secs Computing kpt #: 256 total cpu time spent up to now is 214.4 secs Computing kpt #: 257 total cpu time spent up to now is 215.1 secs Computing kpt #: 258 total cpu time spent up to now is 215.8 secs Computing kpt #: 259 total cpu time spent up to now is 216.4 secs Computing kpt #: 260 total cpu time spent up to now is 217.1 secs Computing kpt #: 261 total cpu time spent up to now is 217.8 secs Computing kpt #: 262 total cpu time spent up to now is 218.5 secs Computing kpt #: 263 total cpu time spent up to now is 219.2 secs Computing kpt #: 264 total cpu time spent up to now is 219.9 secs Computing kpt #: 265 total cpu time spent up to now is 223.6 secs Computing kpt #: 266 total cpu time spent up to now is 224.3 secs Computing kpt #: 267 total cpu time spent up to now is 225.2 secs Computing kpt #: 268 total cpu time spent up to now is 225.9 secs Computing kpt #: 269 total cpu time spent up to now is 226.7 secs Computing kpt #: 270 total cpu time spent up to now is 227.5 secs Computing kpt #: 271 total cpu time spent up to now is 228.3 secs Computing kpt #: 272 total cpu time spent up to now is 229.1 secs Computing kpt #: 273 total cpu time spent up to now is 230.0 secs Computing kpt #: 274 total cpu time spent up to now is 230.8 secs Computing kpt #: 275 total cpu time spent up to now is 231.6 secs Computing kpt #: 276 total cpu time spent up to now is 232.4 secs Computing kpt #: 277 total cpu time spent up to now is 233.2 secs Computing kpt #: 278 total cpu time spent up to now is 233.9 secs Computing kpt #: 279 total cpu time spent up to now is 234.8 secs Computing kpt #: 280 total cpu time spent up to now is 235.6 secs Computing kpt #: 281 total cpu time spent up to now is 236.4 secs Computing kpt #: 282 total cpu time spent up to now is 237.6 secs Computing kpt #: 283 total cpu time spent up to now is 238.4 secs Computing kpt #: 284 total cpu time spent up to now is 239.1 secs Computing kpt #: 285 total cpu time spent up to now is 239.9 secs Computing kpt #: 286 total cpu time spent up to now is 240.7 secs Computing kpt #: 287 total cpu time spent up to now is 241.4 secs Computing kpt #: 288 total cpu time spent up to now is 242.2 secs Computing kpt #: 289 total cpu time spent up to now is 243.0 secs Computing kpt #: 290 total cpu time spent up to now is 243.8 secs Computing kpt #: 291 total cpu time spent up to now is 244.6 secs Computing kpt #: 292 total cpu time spent up to now is 245.4 secs Computing kpt #: 293 total cpu time spent up to now is 246.2 secs Computing kpt #: 294 total cpu time spent up to now is 247.1 secs Computing kpt #: 295 total cpu time spent up to now is 248.0 secs Computing kpt #: 296 total cpu time spent up to now is 248.9 secs Computing kpt #: 297 total cpu time spent up to now is 249.8 secs Computing kpt #: 298 total cpu time spent up to now is 250.7 secs Computing kpt #: 299 total cpu time spent up to now is 251.6 secs Computing kpt #: 300 total cpu time spent up to now is 252.5 secs Computing kpt #: 301 total cpu time spent up to now is 253.4 secs ethr = 2.94E-08, avg # of iterations = 37.9 total cpu time spent up to now is 253.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3471 PWs) bands (ev): -19.3350 -19.3350 -10.9238 -10.9238 -10.5182 -10.5182 -5.6486 -5.6486 -3.6293 -3.6293 -3.6036 -3.6036 -1.6139 -1.6139 -1.1836 -1.1836 -0.2221 -0.2221 0.3255 0.3255 0.7321 0.7321 1.4901 1.4901 3.6966 3.6966 4.6511 4.6511 4.7298 4.7298 4.7819 4.7819 4.8555 4.8555 8.3296 8.3296 12.2737 12.2737 12.3172 12.3172 12.4602 12.4602 k = 0.0111-0.0160-0.0099 ( 3475 PWs) bands (ev): -19.3348 -19.3348 -10.9241 -10.9241 -10.5180 -10.5180 -5.6490 -5.6490 -3.6299 -3.6299 -3.6044 -3.6044 -1.6134 -1.6134 -1.1836 -1.1836 -0.2217 -0.2217 0.3255 0.3255 0.7322 0.7322 1.4914 1.4914 3.6957 3.6957 4.6499 4.6499 4.7267 4.7267 4.7849 4.7849 4.8572 4.8572 8.3317 8.3317 12.2685 12.2685 12.3044 12.3044 12.4678 12.4678 k = 0.0222-0.0321-0.0197 ( 3479 PWs) bands (ev): -19.3344 -19.3344 -10.9252 -10.9252 -10.5174 -10.5174 -5.6502 -5.6502 -3.6317 -3.6317 -3.6066 -3.6066 -1.6120 -1.6120 -1.1834 -1.1834 -0.2204 -0.2204 0.3257 0.3257 0.7325 0.7325 1.4954 1.4954 3.6932 3.6932 4.6456 4.6456 4.7207 4.7207 4.7907 4.7907 4.8629 4.8629 8.3378 8.3378 12.2456 12.2456 12.2831 12.2831 12.4803 12.4803 k = 0.0333-0.0481-0.0296 ( 3482 PWs) bands (ev): -19.3336 -19.3336 -10.9271 -10.9271 -10.5165 -10.5165 -5.6521 -5.6521 -3.6348 -3.6348 -3.6101 -3.6101 -1.6096 -1.6096 -1.1830 -1.1830 -0.2182 -0.2182 0.3260 0.3260 0.7330 0.7330 1.5019 1.5019 3.6890 3.6890 4.6373 4.6373 4.7158 4.7158 4.7952 4.7952 4.8737 4.8737 8.3479 8.3479 12.2030 12.2030 12.2675 12.2675 12.4907 12.4907 k = 0.0444-0.0642-0.0395 ( 3479 PWs) bands (ev): -19.3325 -19.3325 -10.9296 -10.9296 -10.5151 -10.5151 -5.6547 -5.6547 -3.6392 -3.6392 -3.6149 -3.6149 -1.6063 -1.6063 -1.1825 -1.1825 -0.2152 -0.2152 0.3264 0.3264 0.7337 0.7337 1.5111 1.5111 3.6834 3.6834 4.6248 4.6248 4.7127 4.7127 4.7979 4.7979 4.8895 4.8895 8.3620 8.3620 12.1522 12.1522 12.2509 12.2509 12.5009 12.5009 k = 0.0556-0.0802-0.0493 ( 3477 PWs) bands (ev): -19.3312 -19.3312 -10.9329 -10.9329 -10.5134 -10.5134 -5.6581 -5.6581 -3.6452 -3.6452 -3.6208 -3.6208 -1.6021 -1.6021 -1.1819 -1.1819 -0.2113 -0.2113 0.3270 0.3270 0.7345 0.7345 1.5229 1.5229 3.6763 3.6763 4.6091 4.6091 4.7092 4.7092 4.8012 4.8012 4.9089 4.9089 8.3797 8.3797 12.0982 12.0982 12.2305 12.2305 12.5123 12.5123 k = 0.0667-0.0963-0.0592 ( 3471 PWs) bands (ev): -19.3295 -19.3295 -10.9368 -10.9368 -10.5113 -10.5113 -5.6622 -5.6622 -3.6527 -3.6527 -3.6274 -3.6274 -1.5971 -1.5971 -1.1811 -1.1811 -0.2066 -0.2066 0.3277 0.3277 0.7356 0.7356 1.5373 1.5373 3.6680 3.6680 4.5913 4.5913 4.7024 4.7024 4.8080 4.8080 4.9308 4.9308 8.4010 8.4010 12.0427 12.0427 12.2054 12.2054 12.5256 12.5256 k = 0.0778-0.1123-0.0691 ( 3468 PWs) bands (ev): -19.3275 -19.3275 -10.9414 -10.9414 -10.5088 -10.5088 -5.6670 -5.6670 -3.6619 -3.6619 -3.6347 -3.6347 -1.5913 -1.5913 -1.1802 -1.1802 -0.2011 -0.2011 0.3284 0.3284 0.7368 0.7368 1.5542 1.5542 3.6586 3.6586 4.5723 4.5723 4.6907 4.6907 4.8199 4.8199 4.9544 4.9544 8.4255 8.4255 11.9867 11.9867 12.1752 12.1752 12.5409 12.5409 k = 0.0889-0.1284-0.0789 ( 3469 PWs) bands (ev): -19.3253 -19.3253 -10.9466 -10.9466 -10.5060 -10.5060 -5.6725 -5.6725 -3.6729 -3.6729 -3.6424 -3.6424 -1.5848 -1.5848 -1.1792 -1.1792 -0.1949 -0.1949 0.3293 0.3293 0.7383 0.7383 1.5737 1.5737 3.6482 3.6482 4.5525 4.5525 4.6743 4.6743 4.8365 4.8365 4.9792 4.9792 8.4530 8.4530 11.9306 11.9306 12.1395 12.1395 12.5581 12.5581 k = 0.1000-0.1444-0.0888 ( 3471 PWs) bands (ev): -19.3228 -19.3228 -10.9525 -10.9525 -10.5029 -10.5029 -5.6786 -5.6786 -3.6854 -3.6854 -3.6506 -3.6506 -1.5776 -1.5776 -1.1781 -1.1781 -0.1879 -0.1879 0.3302 0.3302 0.7398 0.7398 1.5956 1.5956 3.6371 3.6371 4.5322 4.5322 4.6540 4.6540 4.8571 4.8571 5.0050 5.0050 8.4831 8.4831 11.8749 11.8749 12.0979 12.0979 12.5773 12.5773 k = 0.1111-0.1604-0.0987 ( 3467 PWs) bands (ev): -19.3201 -19.3201 -10.9589 -10.9589 -10.4996 -10.4996 -5.6854 -5.6854 -3.6994 -3.6994 -3.6591 -3.6591 -1.5699 -1.5699 -1.1769 -1.1769 -0.1803 -0.1803 0.3312 0.3312 0.7416 0.7416 1.6200 1.6200 3.6253 3.6253 4.5116 4.5116 4.6307 4.6307 4.8807 4.8807 5.0315 5.0315 8.5156 8.5156 11.8199 11.8199 12.0503 12.0503 12.5982 12.5982 k = 0.1222-0.1765-0.1085 ( 3464 PWs) bands (ev): -19.3171 -19.3171 -10.9658 -10.9658 -10.4959 -10.4959 -5.6927 -5.6927 -3.7147 -3.7147 -3.6681 -3.6681 -1.5616 -1.5616 -1.1756 -1.1756 -0.1720 -0.1720 0.3323 0.3323 0.7434 0.7434 1.6469 1.6469 3.6131 3.6131 4.4908 4.4908 4.6049 4.6049 4.9067 4.9067 5.0587 5.0587 8.5501 8.5501 11.7659 11.7659 11.9963 11.9963 12.6207 12.6207 k = 0.1333-0.1925-0.1184 ( 3469 PWs) bands (ev): -19.3139 -19.3139 -10.9733 -10.9733 -10.4920 -10.4920 -5.7005 -5.7005 -3.7312 -3.7312 -3.6776 -3.6776 -1.5529 -1.5529 -1.1742 -1.1742 -0.1631 -0.1631 0.3334 0.3334 0.7455 0.7455 1.6760 1.6760 3.6004 3.6004 4.4697 4.4697 4.5773 4.5773 4.9347 4.9347 5.0864 5.0864 8.5862 8.5862 11.7131 11.7131 11.9361 11.9361 12.6445 12.6445 k = 0.1444-0.2086-0.1283 ( 3470 PWs) bands (ev): -19.3104 -19.3104 -10.9812 -10.9812 -10.4878 -10.4878 -5.7088 -5.7088 -3.7486 -3.7486 -3.6874 -3.6874 -1.5439 -1.5439 -1.1728 -1.1728 -0.1537 -0.1537 0.3346 0.3346 0.7476 0.7476 1.7074 1.7074 3.5874 3.5874 4.4484 4.4484 4.5484 4.5484 4.9641 4.9641 5.1146 5.1146 8.6236 8.6236 11.6617 11.6617 11.8697 11.8697 12.6692 12.6693 k = 0.1556-0.2246-0.1381 ( 3471 PWs) bands (ev): -19.3068 -19.3068 -10.9896 -10.9896 -10.4834 -10.4834 -5.7176 -5.7176 -3.7668 -3.7668 -3.6976 -3.6976 -1.5345 -1.5345 -1.1713 -1.1713 -0.1437 -0.1437 0.3358 0.3358 0.7499 0.7499 1.7411 1.7411 3.5742 3.5742 4.4266 4.4266 4.5186 4.5186 4.9948 4.9948 5.1431 5.1431 8.6617 8.6617 11.6118 11.6118 11.7974 11.7974 12.6946 12.6946 k = 0.1667-0.2407-0.1480 ( 3468 PWs) bands (ev): -19.3030 -19.3030 -10.9983 -10.9983 -10.4789 -10.4789 -5.7268 -5.7268 -3.7858 -3.7858 -3.7082 -3.7082 -1.5250 -1.5250 -1.1697 -1.1697 -0.1333 -0.1333 0.3370 0.3370 0.7523 0.7523 1.7768 1.7768 3.5608 3.5608 4.4044 4.4044 4.4884 4.4884 5.0263 5.0263 5.1720 5.1720 8.7003 8.7003 11.5635 11.5635 11.7196 11.7196 12.7199 12.7199 k = 0.1778-0.2567-0.1579 ( 3466 PWs) bands (ev): -19.2990 -19.2990 -11.0074 -11.0074 -10.4741 -10.4741 -5.7363 -5.7363 -3.8053 -3.8053 -3.7190 -3.7190 -1.5152 -1.5152 -1.1681 -1.1681 -0.1225 -0.1225 0.3383 0.3383 0.7549 0.7549 1.8147 1.8147 3.5473 3.5473 4.3813 4.3813 4.4585 4.4585 5.0584 5.0584 5.2011 5.2011 8.7388 8.7388 11.5168 11.5168 11.6370 11.6370 12.7445 12.7445 k = 0.1889-0.2727-0.1677 ( 3468 PWs) bands (ev): -19.2949 -19.2949 -11.0168 -11.0168 -10.4693 -10.4693 -5.7462 -5.7462 -3.8252 -3.8252 -3.7301 -3.7301 -1.5054 -1.5054 -1.1665 -1.1665 -0.1113 -0.1113 0.3395 0.3395 0.7575 0.7575 1.8544 1.8544 3.5337 3.5337 4.3572 4.3572 4.4294 4.4294 5.0909 5.0909 5.2304 5.2304 8.7767 8.7767 11.4714 11.4714 11.5507 11.5507 12.7674 12.7674 k = 0.2000-0.2888-0.1776 ( 3471 PWs) bands (ev): -19.2906 -19.2906 -11.0264 -11.0264 -10.4643 -10.4643 -5.7563 -5.7563 -3.8454 -3.8454 -3.7414 -3.7414 -1.4955 -1.4955 -1.1648 -1.1648 -0.0999 -0.0999 0.3408 0.3408 0.7603 0.7603 1.8960 1.8960 3.5201 3.5201 4.3315 4.3315 4.4017 4.4017 5.1236 5.1236 5.2598 5.2598 8.8136 8.8136 11.4251 11.4251 11.4640 11.4640 12.7876 12.7876 k = 0.2111-0.3048-0.1875 ( 3470 PWs) bands (ev): -19.2863 -19.2863 -11.0363 -11.0363 -10.4592 -10.4592 -5.7666 -5.7666 -3.8658 -3.8658 -3.7529 -3.7529 -1.4857 -1.4857 -1.1632 -1.1632 -0.0881 -0.0881 0.3420 0.3420 0.7632 0.7632 1.9394 1.9394 3.5064 3.5064 4.3042 4.3042 4.3759 4.3759 5.1563 5.1563 5.2893 5.2893 8.8489 8.8489 11.3579 11.3579 11.3977 11.3977 12.8045 12.8045 k = 0.2222-0.3209-0.1973 ( 3466 PWs) bands (ev): -19.2818 -19.2818 -11.0463 -11.0463 -10.4540 -10.4540 -5.7771 -5.7771 -3.8862 -3.8862 -3.7644 -3.7644 -1.4759 -1.4759 -1.1615 -1.1615 -0.0762 -0.0762 0.3432 0.3432 0.7661 0.7661 1.9843 1.9843 3.4927 3.4927 4.2755 4.2755 4.3519 4.3519 5.1889 5.1889 5.3187 5.3187 8.8820 8.8820 11.2677 11.2677 11.3553 11.3553 12.8182 12.8182 k = 0.2333-0.3369-0.2072 ( 3464 PWs) bands (ev): -19.2773 -19.2773 -11.0564 -11.0564 -10.4488 -10.4488 -5.7877 -5.7877 -3.9067 -3.9067 -3.7760 -3.7760 -1.4663 -1.4663 -1.1598 -1.1598 -0.0641 -0.0641 0.3443 0.3443 0.7692 0.7692 2.0308 2.0308 3.4790 3.4790 4.2455 4.2455 4.3298 4.3298 5.2210 5.2210 5.3480 5.3480 8.9123 8.9123 11.1745 11.1745 11.3177 11.3177 12.8292 12.8292 k = 0.2444-0.3530-0.2171 ( 3464 PWs) bands (ev): -19.2728 -19.2728 -11.0666 -11.0666 -10.4435 -10.4435 -5.7984 -5.7984 -3.9270 -3.9270 -3.7876 -3.7876 -1.4568 -1.4568 -1.1582 -1.1582 -0.0520 -0.0520 0.3455 0.3455 0.7723 0.7723 2.0785 2.0785 3.4652 3.4652 4.2149 4.2149 4.3091 4.3091 5.2528 5.2528 5.3772 5.3772 8.9392 8.9392 11.0820 11.0820 11.2826 11.2826 12.8384 12.8384 k = 0.2556-0.3690-0.2269 ( 3466 PWs) bands (ev): -19.2682 -19.2682 -11.0768 -11.0768 -10.4383 -10.4383 -5.8091 -5.8091 -3.9470 -3.9470 -3.7991 -3.7991 -1.4475 -1.4475 -1.1565 -1.1565 -0.0398 -0.0398 0.3465 0.3465 0.7755 0.7755 2.1275 2.1275 3.4515 3.4515 4.1840 4.1840 4.2897 4.2897 5.2838 5.2838 5.4060 5.4060 8.9618 8.9618 10.9917 10.9917 11.2496 11.2496 12.8465 12.8465 k = 0.2667-0.3851-0.2368 ( 3469 PWs) bands (ev): -19.2636 -19.2636 -11.0870 -11.0870 -10.4330 -10.4330 -5.8197 -5.8197 -3.9668 -3.9668 -3.8104 -3.8104 -1.4385 -1.4385 -1.1549 -1.1549 -0.0276 -0.0276 0.3476 0.3476 0.7787 0.7787 2.1776 2.1776 3.4377 3.4377 4.1532 4.1532 4.2712 4.2712 5.3142 5.3142 5.4345 5.4345 8.9795 8.9795 10.9050 10.9050 11.2185 11.2185 12.8538 12.8538 k = 0.2778-0.4011-0.2467 ( 3458 PWs) bands (ev): -19.2591 -19.2591 -11.0971 -11.0971 -10.4278 -10.4278 -5.8302 -5.8302 -3.9862 -3.9862 -3.8216 -3.8216 -1.4298 -1.4298 -1.1534 -1.1534 -0.0156 -0.0156 0.3486 0.3486 0.7820 0.7820 2.2285 2.2285 3.4239 3.4239 4.1228 4.1228 4.2537 4.2537 5.3437 5.3437 5.4625 5.4625 8.9916 8.9916 10.8233 10.8233 11.1893 11.1893 12.8606 12.8606 k = 0.2889-0.4171-0.2565 ( 3459 PWs) bands (ev): -19.2546 -19.2546 -11.1071 -11.1071 -10.4227 -10.4227 -5.8406 -5.8406 -4.0050 -4.0050 -3.8326 -3.8326 -1.4213 -1.4213 -1.1519 -1.1519 -0.0036 -0.0036 0.3495 0.3495 0.7852 0.7852 2.2801 2.2801 3.4101 3.4101 4.0930 4.0930 4.2370 4.2370 5.3723 5.3723 5.4899 5.4899 8.9973 8.9973 10.7477 10.7477 11.1619 11.1619 12.8667 12.8667 k = 0.3000-0.4332-0.2664 ( 3455 PWs) bands (ev): -19.2501 -19.2501 -11.1169 -11.1169 -10.4177 -10.4177 -5.8508 -5.8508 -4.0234 -4.0234 -3.8433 -3.8433 -1.4132 -1.4132 -1.1504 -1.1504 0.0082 0.0082 0.3504 0.3504 0.7885 0.7885 2.3322 2.3322 3.3963 3.3963 4.0638 4.0638 4.2210 4.2210 5.3998 5.3998 5.5167 5.5167 8.9961 8.9961 10.6794 10.6794 11.1361 11.1361 12.8719 12.8719 k = 0.3111-0.4492-0.2763 ( 3451 PWs) bands (ev): -19.2458 -19.2458 -11.1265 -11.1265 -10.4128 -10.4128 -5.8607 -5.8607 -4.0411 -4.0411 -3.8537 -3.8537 -1.4055 -1.4055 -1.1490 -1.1490 0.0197 0.0197 0.3512 0.3512 0.7917 0.7917 2.3846 2.3846 3.3826 3.3826 4.0355 4.0355 4.2058 4.2058 5.4263 5.4263 5.5427 5.5427 8.9877 8.9877 10.6190 10.6190 11.1120 11.1120 12.8760 12.8760 k = 0.3222-0.4653-0.2861 ( 3445 PWs) bands (ev): -19.2416 -19.2416 -11.1358 -11.1358 -10.4080 -10.4080 -5.8704 -5.8704 -4.0581 -4.0581 -3.8637 -3.8637 -1.3981 -1.3981 -1.1476 -1.1476 0.0309 0.0309 0.3520 0.3520 0.7950 0.7950 2.4371 2.4371 3.3690 3.3690 4.0081 4.0081 4.1914 4.1914 5.4515 5.4515 5.5678 5.5678 8.9719 8.9719 10.5670 10.5670 11.0894 11.0894 12.8784 12.8784 k = 0.3333-0.4813-0.2960 ( 3441 PWs) bands (ev): -19.2375 -19.2375 -11.1448 -11.1448 -10.4033 -10.4033 -5.8797 -5.8797 -4.0743 -4.0743 -3.8734 -3.8734 -1.3911 -1.3911 -1.1463 -1.1463 0.0417 0.0417 0.3527 0.3527 0.7981 0.7981 2.4894 2.4894 3.3555 3.3555 3.9816 3.9816 4.1777 4.1777 5.4756 5.4756 5.5919 5.5919 8.9491 8.9491 10.5237 10.5237 11.0683 11.0683 12.8790 12.8790 k = 0.3444-0.4974-0.3059 ( 3435 PWs) bands (ev): -19.2335 -19.2335 -11.1535 -11.1535 -10.3989 -10.3989 -5.8887 -5.8887 -4.0898 -4.0898 -3.8826 -3.8826 -1.3845 -1.3845 -1.1451 -1.1451 0.0522 0.0522 0.3533 0.3533 0.8012 0.8012 2.5413 2.5413 3.3422 3.3422 3.9561 3.9561 4.1647 4.1647 5.4984 5.4984 5.6150 5.6150 8.9199 8.9199 10.4887 10.4887 11.0487 11.0487 12.8774 12.8774 k = 0.3556-0.5134-0.3157 ( 3429 PWs) bands (ev): -19.2298 -19.2298 -11.1617 -11.1617 -10.3947 -10.3947 -5.8972 -5.8972 -4.1044 -4.1044 -3.8913 -3.8913 -1.3784 -1.3784 -1.1440 -1.1440 0.0621 0.0621 0.3539 0.3539 0.8042 0.8042 2.5926 2.5926 3.3291 3.3291 3.9316 3.9316 4.1526 4.1526 5.5198 5.5198 5.6369 5.6369 8.8852 8.8852 10.4616 10.4616 11.0304 11.0304 12.8736 12.8736 k = 0.3667-0.5294-0.3256 ( 3427 PWs) bands (ev): -19.2262 -19.2262 -11.1695 -11.1695 -10.3906 -10.3906 -5.9052 -5.9052 -4.1181 -4.1181 -3.8995 -3.8995 -1.3727 -1.3727 -1.1429 -1.1429 0.0716 0.0716 0.3545 0.3545 0.8070 0.8070 2.6429 2.6429 3.3164 3.3164 3.9080 3.9080 4.1412 4.1412 5.5398 5.5398 5.6575 5.6575 8.8463 8.8463 10.4414 10.4414 11.0135 11.0135 12.8680 12.8680 k = 0.3778-0.5455-0.3355 ( 3431 PWs) bands (ev): -19.2228 -19.2228 -11.1769 -11.1769 -10.3869 -10.3869 -5.9128 -5.9128 -4.1308 -4.1308 -3.9071 -3.9071 -1.3674 -1.3674 -1.1419 -1.1419 0.0805 0.0805 0.3550 0.3550 0.8098 0.8098 2.6919 2.6919 3.3040 3.3040 3.8855 3.8855 4.1307 4.1307 5.5585 5.5585 5.6768 5.6768 8.8045 8.8045 10.4271 10.4271 10.9979 10.9979 12.8607 12.8607 k = 0.3889-0.5615-0.3453 ( 3431 PWs) bands (ev): -19.2197 -19.2197 -11.1837 -11.1837 -10.3834 -10.3834 -5.9198 -5.9198 -4.1426 -4.1426 -3.9142 -3.9142 -1.3625 -1.3625 -1.1410 -1.1410 0.0888 0.0888 0.3555 0.3555 0.8123 0.8123 2.7393 2.7393 3.2921 3.2921 3.8641 3.8641 4.1209 4.1209 5.5756 5.5756 5.6948 5.6948 8.7612 8.7612 10.4177 10.4177 10.9836 10.9836 12.8523 12.8523 k = 0.4000-0.5776-0.3552 ( 3427 PWs) bands (ev): -19.2168 -19.2168 -11.1900 -11.1900 -10.3801 -10.3801 -5.9263 -5.9263 -4.1533 -4.1533 -3.9207 -3.9207 -1.3582 -1.3582 -1.1401 -1.1401 0.0964 0.0964 0.3559 0.3559 0.8147 0.8147 2.7847 2.7847 3.2807 3.2807 3.8437 3.8437 4.1121 4.1121 5.5913 5.5913 5.7112 5.7112 8.7178 8.7178 10.4123 10.4123 10.9706 10.9706 12.8431 12.8431 k = 0.4111-0.5936-0.3651 ( 3429 PWs) bands (ev): -19.2142 -19.2142 -11.1957 -11.1957 -10.3772 -10.3772 -5.9321 -5.9321 -4.1630 -4.1630 -3.9266 -3.9266 -1.3542 -1.3542 -1.1394 -1.1394 0.1034 0.1034 0.3563 0.3563 0.8169 0.8169 2.8278 2.8278 3.2699 3.2699 3.8245 3.8245 4.1041 4.1041 5.6054 5.6054 5.7261 5.7261 8.6755 8.6755 10.4098 10.4098 10.9589 10.9589 12.8338 12.8338 k = 0.4222-0.6097-0.3749 ( 3424 PWs) bands (ev): -19.2119 -19.2119 -11.2008 -11.2008 -10.3746 -10.3746 -5.9374 -5.9374 -4.1716 -4.1716 -3.9319 -3.9319 -1.3507 -1.3507 -1.1387 -1.1387 0.1096 0.1096 0.3566 0.3566 0.8189 0.8189 2.8680 2.8680 3.2597 3.2597 3.8067 3.8067 4.0970 4.0970 5.6180 5.6180 5.7394 5.7394 8.6355 8.6355 10.4095 10.4095 10.9486 10.9486 12.8246 12.8246 k = 0.4333-0.6257-0.3848 ( 3422 PWs) bands (ev): -19.2098 -19.2098 -11.2053 -11.2053 -10.3723 -10.3723 -5.9419 -5.9419 -4.1791 -4.1791 -3.9364 -3.9364 -1.3477 -1.3477 -1.1382 -1.1382 0.1151 0.1151 0.3569 0.3569 0.8206 0.8206 2.9050 2.9050 3.2503 3.2503 3.7903 3.7903 4.0908 4.0908 5.6289 5.6289 5.7510 5.7510 8.5988 8.5988 10.4105 10.4105 10.9395 10.9395 12.8159 12.8159 k = 0.4444-0.6418-0.3947 ( 3426 PWs) bands (ev): -19.2080 -19.2080 -11.2091 -11.2091 -10.3703 -10.3703 -5.9459 -5.9459 -4.1855 -4.1855 -3.9403 -3.9403 -1.3452 -1.3452 -1.1377 -1.1377 0.1197 0.1197 0.3571 0.3571 0.8221 0.8221 2.9382 2.9382 3.2416 3.2416 3.7757 3.7757 4.0855 4.0855 5.6382 5.6382 5.7609 5.7609 8.5664 8.5664 10.4123 10.4123 10.9318 10.9318 12.8081 12.8081 k = 0.4556-0.6578-0.4045 ( 3422 PWs) bands (ev): -19.2066 -19.2066 -11.2123 -11.2123 -10.3687 -10.3687 -5.9491 -5.9491 -4.1908 -4.1908 -3.9435 -3.9435 -1.3431 -1.3431 -1.1373 -1.1373 0.1236 0.1236 0.3573 0.3573 0.8234 0.8234 2.9669 2.9669 3.2339 3.2339 3.7631 3.7631 4.0812 4.0812 5.6459 5.6459 5.7691 5.7691 8.5388 8.5388 10.4145 10.4145 10.9254 10.9254 12.8013 12.8013 k = 0.4667-0.6738-0.4144 ( 3426 PWs) bands (ev): -19.2054 -19.2054 -11.2148 -11.2148 -10.3674 -10.3674 -5.9516 -5.9516 -4.1949 -4.1949 -3.9461 -3.9461 -1.3414 -1.3414 -1.1370 -1.1370 0.1266 0.1266 0.3575 0.3575 0.8243 0.8243 2.9905 2.9905 3.2273 3.2273 3.7529 3.7529 4.0778 4.0778 5.6519 5.6519 5.7755 5.7755 8.5167 8.5167 10.4165 10.4165 10.9204 10.9204 12.7958 12.7958 k = 0.4778-0.6899-0.4243 ( 3425 PWs) bands (ev): -19.2046 -19.2046 -11.2166 -11.2166 -10.3665 -10.3665 -5.9534 -5.9534 -4.1978 -4.1978 -3.9478 -3.9478 -1.3403 -1.3403 -1.1367 -1.1367 0.1288 0.1288 0.3576 0.3576 0.8250 0.8250 3.0082 3.0082 3.2221 3.2221 3.7453 3.7453 4.0753 4.0753 5.6562 5.6562 5.7800 5.7800 8.5007 8.5007 10.4182 10.4182 10.9168 10.9168 12.7918 12.7918 k = 0.4889-0.7059-0.4341 ( 3424 PWs) bands (ev): -19.2041 -19.2041 -11.2176 -11.2176 -10.3659 -10.3659 -5.9545 -5.9545 -4.1996 -4.1996 -3.9489 -3.9489 -1.3396 -1.3396 -1.1366 -1.1366 0.1301 0.1301 0.3577 0.3577 0.8255 0.8255 3.0192 3.0192 3.2187 3.2187 3.7406 3.7406 4.0739 4.0739 5.6587 5.6587 5.7828 5.7828 8.4909 8.4909 10.4193 10.4193 10.9147 10.9147 12.7894 12.7894 k = 0.5000-0.7220-0.4440 ( 3424 PWs) bands (ev): -19.2040 -19.2040 -11.2180 -11.2180 -10.3658 -10.3658 -5.9549 -5.9549 -4.2002 -4.2002 -3.9493 -3.9493 -1.3394 -1.3394 -1.1365 -1.1365 0.1305 0.1305 0.3577 0.3577 0.8256 0.8256 3.0230 3.0230 3.2175 3.2175 3.7390 3.7390 4.0734 4.0734 5.6596 5.6596 5.7837 5.7837 8.4876 8.4876 10.4196 10.4196 10.9139 10.9139 12.7886 12.7886 k = 0.5000-0.7220-0.4440 ( 3424 PWs) bands (ev): -19.2040 -19.2040 -11.2180 -11.2180 -10.3658 -10.3658 -5.9549 -5.9549 -4.2002 -4.2002 -3.9493 -3.9493 -1.3394 -1.3394 -1.1365 -1.1365 0.1305 0.1305 0.3577 0.3577 0.8256 0.8256 3.0230 3.0230 3.2175 3.2175 3.7390 3.7390 4.0734 4.0734 5.6596 5.6596 5.7837 5.7837 8.4876 8.4876 10.4196 10.4196 10.9139 10.9139 12.7886 12.7886 k = 0.5000-0.7105-0.4626 ( 3420 PWs) bands (ev): -19.2039 -19.2039 -11.2178 -11.2178 -10.3661 -10.3661 -5.9549 -5.9549 -4.2001 -4.2001 -3.9495 -3.9495 -1.3396 -1.3396 -1.1365 -1.1365 0.1301 0.1301 0.3576 0.3576 0.8255 0.8255 3.0231 3.0231 3.2190 3.2190 3.7394 3.7394 4.0744 4.0744 5.6592 5.6592 5.7828 5.7828 8.4891 8.4891 10.4183 10.4183 10.9159 10.9159 12.7768 12.7768 k = 0.5000-0.6991-0.4812 ( 3416 PWs) bands (ev): -19.2037 -19.2037 -11.2172 -11.2172 -10.3672 -10.3672 -5.9548 -5.9548 -4.1998 -4.1998 -3.9502 -3.9502 -1.3403 -1.3403 -1.1365 -1.1365 0.1290 0.1290 0.3574 0.3574 0.8253 0.8253 3.0233 3.0233 3.2234 3.2234 3.7406 3.7406 4.0773 4.0773 5.6579 5.6579 5.7801 5.7801 8.4936 8.4936 10.4144 10.4144 10.9217 10.9217 12.7422 12.7422 k = 0.5000-0.6876-0.4999 ( 3420 PWs) bands (ev): -19.2035 -19.2035 -11.2162 -11.2162 -10.3691 -10.3691 -5.9547 -5.9547 -4.1993 -4.1993 -3.9514 -3.9514 -1.3414 -1.3414 -1.1365 -1.1365 0.1271 0.1271 0.3571 0.3571 0.8250 0.8250 3.0237 3.0237 3.2306 3.2306 3.7426 3.7426 4.0821 4.0821 5.6558 5.6558 5.7757 5.7757 8.5010 8.5010 10.4079 10.4079 10.9314 10.9314 12.6867 12.6867 k = 0.5000-0.6762-0.5185 ( 3416 PWs) bands (ev): -19.2031 -19.2031 -11.2149 -11.2149 -10.3716 -10.3716 -5.9545 -5.9545 -4.1986 -4.1986 -3.9530 -3.9530 -1.3430 -1.3430 -1.1365 -1.1365 0.1245 0.1245 0.3566 0.3566 0.8245 0.8245 3.0243 3.0243 3.2405 3.2405 3.7454 3.7454 4.0887 4.0887 5.6526 5.6526 5.7697 5.7697 8.5113 8.5113 10.3988 10.3988 10.9449 10.9449 12.6132 12.6132 k = 0.5000-0.6647-0.5371 ( 3422 PWs) bands (ev): -19.2026 -19.2026 -11.2131 -11.2131 -10.3748 -10.3748 -5.9543 -5.9543 -4.1977 -4.1977 -3.9550 -3.9550 -1.3451 -1.3451 -1.1365 -1.1365 0.1212 0.1212 0.3560 0.3560 0.8239 0.8239 3.0251 3.0251 3.2531 3.2531 3.7491 3.7491 4.0970 4.0970 5.6481 5.6481 5.7624 5.7624 8.5246 8.5246 10.3873 10.3873 10.9622 10.9622 12.5249 12.5249 k = 0.5000-0.6533-0.5557 ( 3420 PWs) bands (ev): -19.2020 -19.2020 -11.2110 -11.2110 -10.3788 -10.3788 -5.9540 -5.9540 -4.1966 -4.1966 -3.9574 -3.9574 -1.3475 -1.3475 -1.1365 -1.1365 0.1172 0.1172 0.3553 0.3553 0.8233 0.8233 3.0263 3.0263 3.2682 3.2682 3.7536 3.7536 4.1070 4.1070 5.6422 5.6422 5.7542 5.7542 8.5408 8.5408 10.3733 10.3733 10.9832 10.9832 12.4252 12.4252 k = 0.5000-0.6418-0.5744 ( 3420 PWs) bands (ev): -19.2014 -19.2014 -11.2086 -11.2086 -10.3833 -10.3833 -5.9537 -5.9537 -4.1952 -4.1952 -3.9602 -3.9602 -1.3504 -1.3504 -1.1365 -1.1365 0.1126 0.1126 0.3545 0.3545 0.8225 0.8225 3.0277 3.0277 3.2855 3.2855 3.7590 3.7590 4.1184 4.1184 5.6346 5.6346 5.7454 5.7454 8.5598 8.5598 10.3571 10.3571 11.0080 11.0080 12.3169 12.3169 k = 0.5000-0.6304-0.5930 ( 3420 PWs) bands (ev): -19.2007 -19.2007 -11.2058 -11.2058 -10.3885 -10.3885 -5.9533 -5.9533 -4.1936 -4.1936 -3.9633 -3.9633 -1.3537 -1.3537 -1.1365 -1.1365 0.1073 0.1073 0.3536 0.3536 0.8218 0.8218 3.0295 3.0295 3.3050 3.3050 3.7653 3.7653 4.1310 4.1310 5.6248 5.6248 5.7364 5.7364 8.5816 8.5816 10.3386 10.3386 11.0363 11.0363 12.2025 12.2025 k = 0.5000-0.6189-0.6116 ( 3426 PWs) bands (ev): -19.1999 -19.1999 -11.2027 -11.2027 -10.3942 -10.3942 -5.9529 -5.9529 -4.1918 -4.1918 -3.9667 -3.9667 -1.3574 -1.3574 -1.1366 -1.1366 0.1014 0.1014 0.3525 0.3525 0.8209 0.8209 3.0318 3.0318 3.3262 3.3262 3.7727 3.7727 4.1448 4.1448 5.6128 5.6128 5.7276 5.7276 8.6062 8.6062 10.3180 10.3180 11.0682 11.0682 12.0841 12.0841 k = 0.5000-0.6074-0.6302 ( 3430 PWs) bands (ev): -19.1990 -19.1990 -11.1992 -11.1992 -10.4005 -10.4005 -5.9524 -5.9524 -4.1897 -4.1897 -3.9704 -3.9704 -1.3614 -1.3614 -1.1366 -1.1366 0.0950 0.0950 0.3514 0.3514 0.8201 0.8201 3.0345 3.0345 3.3490 3.3490 3.7810 3.7810 4.1595 4.1595 5.5983 5.5983 5.7192 5.7192 8.6336 8.6336 10.2955 10.2955 11.1036 11.1036 11.9632 11.9632 k = 0.5000-0.5960-0.6488 ( 3434 PWs) bands (ev): -19.1981 -19.1981 -11.1955 -11.1955 -10.4072 -10.4072 -5.9519 -5.9519 -4.1874 -4.1874 -3.9742 -3.9742 -1.3658 -1.3658 -1.1367 -1.1367 0.0880 0.0880 0.3501 0.3501 0.8193 0.8193 3.0376 3.0376 3.3729 3.3729 3.7906 3.7906 4.1749 4.1749 5.5814 5.5814 5.7114 5.7114 8.6635 8.6635 10.2712 10.2712 11.1424 11.1424 11.8413 11.8413 k = 0.5000-0.5845-0.6675 ( 3442 PWs) bands (ev): -19.1971 -19.1971 -11.1915 -11.1915 -10.4144 -10.4144 -5.9513 -5.9513 -4.1848 -4.1848 -3.9782 -3.9782 -1.3705 -1.3705 -1.1368 -1.1368 0.0807 0.0807 0.3488 0.3488 0.8184 0.8184 3.0412 3.0412 3.3976 3.3976 3.8015 3.8015 4.1909 4.1909 5.5622 5.5622 5.7041 5.7041 8.6961 8.6961 10.2453 10.2453 11.1845 11.1845 11.7194 11.7194 k = 0.5000-0.5731-0.6861 ( 3438 PWs) bands (ev): -19.1961 -19.1961 -11.1872 -11.1872 -10.4220 -10.4220 -5.9507 -5.9507 -4.1819 -4.1819 -3.9823 -3.9823 -1.3754 -1.3754 -1.1370 -1.1370 0.0729 0.0729 0.3473 0.3473 0.8177 0.8177 3.0452 3.0452 3.4228 3.4228 3.8138 3.8138 4.2074 4.2074 5.5410 5.5410 5.6971 5.6971 8.7311 8.7311 10.2179 10.2179 11.2297 11.2297 11.5985 11.5985 k = 0.5000-0.5616-0.7047 ( 3444 PWs) bands (ev): -19.1951 -19.1951 -11.1827 -11.1827 -10.4299 -10.4299 -5.9499 -5.9499 -4.1787 -4.1787 -3.9865 -3.9865 -1.3807 -1.3807 -1.1372 -1.1372 0.0647 0.0647 0.3458 0.3458 0.8170 0.8170 3.0496 3.0496 3.4479 3.4479 3.8278 3.8278 4.2241 4.2241 5.5181 5.5181 5.6904 5.6904 8.7685 8.7685 10.1892 10.1892 11.2777 11.2777 11.4798 11.4798 k = 0.5000-0.5502-0.7233 ( 3440 PWs) bands (ev): -19.1941 -19.1941 -11.1780 -11.1780 -10.4380 -10.4380 -5.9491 -5.9491 -4.1753 -4.1753 -3.9907 -3.9907 -1.3861 -1.3861 -1.1374 -1.1374 0.0563 0.0563 0.3442 0.3442 0.8164 0.8164 3.0543 3.0543 3.4726 3.4726 3.8435 3.8435 4.2408 4.2408 5.4937 5.4937 5.6837 5.6837 8.8082 8.8082 10.1594 10.1594 11.3240 11.3240 11.3684 11.3684 k = 0.5000-0.5387-0.7420 ( 3442 PWs) bands (ev): -19.1932 -19.1932 -11.1731 -11.1731 -10.4464 -10.4464 -5.9483 -5.9483 -4.1716 -4.1716 -3.9947 -3.9947 -1.3918 -1.3918 -1.1378 -1.1378 0.0476 0.0476 0.3425 0.3425 0.8158 0.8158 3.0593 3.0593 3.4964 3.4964 3.8612 3.8612 4.2576 4.2576 5.4682 5.4682 5.6770 5.6770 8.8502 8.8502 10.1286 10.1286 11.2466 11.2466 11.3869 11.3869 k = 0.5000-0.5273-0.7606 ( 3438 PWs) bands (ev): -19.1922 -19.1922 -11.1681 -11.1681 -10.4549 -10.4549 -5.9473 -5.9473 -4.1676 -4.1676 -3.9987 -3.9987 -1.3976 -1.3976 -1.1381 -1.1381 0.0387 0.0387 0.3407 0.3407 0.8154 0.8154 3.0644 3.0644 3.5189 3.5189 3.8810 3.8810 4.2742 4.2742 5.4417 5.4417 5.6700 5.6700 8.8941 8.8941 10.0969 10.0969 11.1383 11.1383 11.4431 11.4431 k = 0.5000-0.5158-0.7792 ( 3442 PWs) bands (ev): -19.1913 -19.1913 -11.1629 -11.1629 -10.4635 -10.4635 -5.9463 -5.9463 -4.1633 -4.1633 -4.0024 -4.0024 -1.4036 -1.4036 -1.1385 -1.1385 0.0296 0.0296 0.3389 0.3389 0.8150 0.8150 3.0695 3.0695 3.5397 3.5397 3.9029 3.9029 4.2906 4.2906 5.4146 5.4146 5.6628 5.6628 8.9400 8.9400 10.0643 10.0643 11.0340 11.0340 11.5027 11.5027 k = 0.5000-0.5044-0.7978 ( 3442 PWs) bands (ev): -19.1905 -19.1905 -11.1577 -11.1577 -10.4721 -10.4721 -5.9452 -5.9452 -4.1587 -4.1587 -4.0059 -4.0059 -1.4097 -1.4097 -1.1390 -1.1390 0.0205 0.0205 0.3370 0.3370 0.8147 0.8147 3.0745 3.0745 3.5587 3.5587 3.9269 3.9269 4.3067 4.3067 5.3870 5.3870 5.6551 5.6551 8.9875 8.9875 10.0309 10.0309 10.9351 10.9351 11.5648 11.5648 k = 0.5000-0.4929-0.8165 ( 3446 PWs) bands (ev): -19.1897 -19.1897 -11.1523 -11.1523 -10.4806 -10.4806 -5.9439 -5.9439 -4.1539 -4.1539 -4.0090 -4.0090 -1.4158 -1.4158 -1.1395 -1.1395 0.0113 0.0113 0.3351 0.3351 0.8144 0.8144 3.0792 3.0792 3.5756 3.5756 3.9527 3.9527 4.3225 4.3225 5.3591 5.3591 5.6470 5.6470 9.0364 9.0364 9.9966 9.9966 10.8426 10.8426 11.6291 11.6291 k = 0.5000-0.4815-0.8351 ( 3444 PWs) bands (ev): -19.1890 -19.1890 -11.1469 -11.1469 -10.4891 -10.4891 -5.9426 -5.9426 -4.1489 -4.1489 -4.0117 -4.0117 -1.4220 -1.4220 -1.1401 -1.1401 0.0022 0.0022 0.3332 0.3332 0.8143 0.8143 3.0833 3.0833 3.5906 3.5906 3.9802 3.9802 4.3380 4.3380 5.3311 5.3311 5.6385 5.6385 9.0864 9.0864 9.9614 9.9614 10.7574 10.7574 11.6953 11.6953 k = 0.5000-0.4700-0.8537 ( 3440 PWs) bands (ev): -19.1885 -19.1885 -11.1415 -11.1415 -10.4973 -10.4973 -5.9411 -5.9411 -4.1437 -4.1437 -4.0139 -4.0139 -1.4281 -1.4281 -1.1408 -1.1408 -0.0070 -0.0070 0.3312 0.3312 0.8142 0.8142 3.0866 3.0866 3.6035 3.6035 4.0091 4.0091 4.3533 4.3533 5.3032 5.3032 5.6294 5.6294 9.1370 9.1370 9.9255 9.9255 10.6803 10.6803 11.7631 11.7631 k = 0.5000-0.4586-0.8723 ( 3440 PWs) bands (ev): -19.1880 -19.1880 -11.1361 -11.1361 -10.5054 -10.5054 -5.9395 -5.9395 -4.1383 -4.1383 -4.0156 -4.0156 -1.4343 -1.4343 -1.1415 -1.1415 -0.0160 -0.0160 0.3292 0.3292 0.8141 0.8141 3.0890 3.0890 3.6145 3.6145 4.0388 4.0388 4.3684 4.3684 5.2755 5.2755 5.6199 5.6199 9.1873 9.1873 9.8891 9.8891 10.6123 10.6123 11.8321 11.8321 k = 0.5000-0.4471-0.8909 ( 3438 PWs) bands (ev): -19.1877 -19.1877 -11.1308 -11.1308 -10.5131 -10.5131 -5.9377 -5.9377 -4.1328 -4.1328 -4.0167 -4.0167 -1.4403 -1.4403 -1.1422 -1.1422 -0.0249 -0.0249 0.3273 0.3273 0.8141 0.8141 3.0901 3.0901 3.6237 3.6237 4.0692 4.0692 4.3834 4.3834 5.2483 5.2483 5.6099 5.6099 9.2363 9.2363 9.8532 9.8532 10.5541 10.5541 11.9017 11.9017 k = 0.5000-0.4357-0.9096 ( 3438 PWs) bands (ev): -19.1875 -19.1875 -11.1255 -11.1255 -10.5205 -10.5205 -5.9358 -5.9358 -4.1272 -4.1272 -4.0171 -4.0171 -1.4463 -1.4463 -1.1430 -1.1430 -0.0336 -0.0336 0.3253 0.3253 0.8141 0.8141 3.0895 3.0895 3.6313 3.6313 4.0996 4.0996 4.3984 4.3984 5.2217 5.2217 5.5994 5.5994 9.2819 9.2819 9.8195 9.8195 10.5061 10.5061 11.9714 11.9714 k = 0.5000-0.4242-0.9282 ( 3436 PWs) bands (ev): -19.1875 -19.1875 -11.1204 -11.1204 -10.5274 -10.5274 -5.9337 -5.9337 -4.1216 -4.1216 -4.0167 -4.0167 -1.4522 -1.4522 -1.1439 -1.1439 -0.0422 -0.0422 0.3234 0.3234 0.8140 0.8140 3.0872 3.0872 3.6374 3.6374 4.1298 4.1298 4.4134 4.4134 5.1957 5.1957 5.5886 5.5886 9.3211 9.3211 9.7913 9.7913 10.4685 10.4685 12.0403 12.0403 k = 0.5000-0.4128-0.9468 ( 3434 PWs) bands (ev): -19.1877 -19.1877 -11.1153 -11.1153 -10.5339 -10.5339 -5.9315 -5.9315 -4.1159 -4.1159 -4.0154 -4.0154 -1.4578 -1.4578 -1.1447 -1.1447 -0.0504 -0.0504 0.3216 0.3216 0.8140 0.8140 3.0827 3.0827 3.6420 3.6420 4.1593 4.1593 4.4287 4.4287 5.1707 5.1707 5.5775 5.5775 9.3493 9.3493 9.7736 9.7736 10.4411 10.4411 12.1064 12.1064 k = 0.5000-0.4013-0.9654 ( 3434 PWs) bands (ev): -19.1880 -19.1880 -11.1105 -11.1105 -10.5399 -10.5399 -5.9290 -5.9290 -4.1102 -4.1102 -4.0134 -4.0134 -1.4634 -1.4634 -1.1456 -1.1456 -0.0584 -0.0584 0.3199 0.3199 0.8139 0.8139 3.0759 3.0759 3.6453 3.6453 4.1878 4.1878 4.4442 4.4442 5.1467 5.1467 5.5662 5.5662 9.3613 9.3613 9.7720 9.7720 10.4235 10.4235 12.1614 12.1614 k = 0.5000-0.3898-0.9841 ( 3434 PWs) bands (ev): -19.1886 -19.1886 -11.1058 -11.1058 -10.5452 -10.5452 -5.9264 -5.9264 -4.1046 -4.1046 -4.0104 -4.0104 -1.4687 -1.4687 -1.1465 -1.1465 -0.0661 -0.0661 0.3182 0.3182 0.8137 0.8137 3.0664 3.0664 3.6475 3.6475 4.2150 4.2150 4.4600 4.4600 5.1240 5.1240 5.5548 5.5548 9.3549 9.3549 9.7897 9.7897 10.4153 10.4153 12.1601 12.1601 k = 0.8109-0.2927-0.7919 ( 3434 PWs) bands (ev): -19.1886 -19.1886 -11.1058 -11.1058 -10.5452 -10.5452 -5.9264 -5.9264 -4.1046 -4.1046 -4.0104 -4.0104 -1.4687 -1.4687 -1.1465 -1.1465 -0.0661 -0.0661 0.3182 0.3182 0.8137 0.8137 3.0664 3.0664 3.6475 3.6475 4.2150 4.2150 4.4600 4.4600 5.1240 5.1240 5.5548 5.5548 9.3549 9.3549 9.7897 9.7897 10.4153 10.4153 12.1601 12.1601 k = 0.8044-0.2833-0.7734 ( 3430 PWs) bands (ev): -19.1893 -19.1893 -11.1013 -11.1013 -10.5500 -10.5500 -5.9235 -5.9235 -4.0991 -4.0991 -4.0066 -4.0066 -1.4737 -1.4737 -1.1475 -1.1475 -0.0734 -0.0734 0.3167 0.3167 0.8135 0.8135 3.0542 3.0542 3.6484 3.6484 4.2405 4.2405 4.4760 4.4760 5.1028 5.1028 5.5435 5.5435 9.3327 9.3327 9.8245 9.8245 10.4158 10.4158 12.1196 12.1196 k = 0.7980-0.2740-0.7549 ( 3426 PWs) bands (ev): -19.1903 -19.1903 -11.0971 -11.0971 -10.5541 -10.5541 -5.9205 -5.9205 -4.0935 -4.0935 -4.0018 -4.0018 -1.4784 -1.4784 -1.1484 -1.1484 -0.0804 -0.0804 0.3153 0.3153 0.8131 0.8131 3.0391 3.0391 3.6482 3.6482 4.2641 4.2641 4.4922 4.4922 5.0832 5.0832 5.5323 5.5323 9.2998 9.2998 9.8721 9.8721 10.4243 10.4243 12.0761 12.0761 k = 0.7915-0.2646-0.7364 ( 3424 PWs) bands (ev): -19.1914 -19.1914 -11.0931 -11.0931 -10.5575 -10.5575 -5.9172 -5.9172 -4.0879 -4.0879 -3.9963 -3.9963 -1.4829 -1.4829 -1.1493 -1.1493 -0.0869 -0.0869 0.3141 0.3141 0.8127 0.8127 3.0210 3.0210 3.6470 3.6470 4.2858 4.2858 4.5086 4.5086 5.0654 5.0654 5.5214 5.5214 9.2609 9.2609 9.9283 9.9283 10.4403 10.4403 12.0341 12.0341 k = 0.7850-0.2553-0.7179 ( 3434 PWs) bands (ev): -19.1928 -19.1928 -11.0894 -11.0894 -10.5602 -10.5602 -5.9136 -5.9136 -4.0823 -4.0823 -3.9899 -3.9899 -1.4871 -1.4871 -1.1503 -1.1503 -0.0931 -0.0931 0.3130 0.3130 0.8122 0.8122 2.9997 2.9997 3.6447 3.6447 4.3052 4.3052 4.5249 4.5249 5.0495 5.0495 5.5110 5.5110 9.2192 9.2192 9.9902 9.9902 10.4634 10.4634 11.9946 11.9946 k = 0.7785-0.2459-0.6994 ( 3432 PWs) bands (ev): -19.1944 -19.1944 -11.0859 -11.0859 -10.5622 -10.5622 -5.9098 -5.9098 -4.0765 -4.0765 -3.9829 -3.9829 -1.4910 -1.4910 -1.1512 -1.1512 -0.0989 -0.0989 0.3120 0.3120 0.8115 0.8115 2.9755 2.9755 3.6413 3.6413 4.3223 4.3223 4.5409 4.5409 5.0359 5.0359 5.5010 5.5010 9.1771 9.1771 10.0560 10.0560 10.4931 10.4931 11.9579 11.9579 k = 0.7720-0.2366-0.6809 ( 3434 PWs) bands (ev): -19.1962 -19.1962 -11.0828 -11.0828 -10.5634 -10.5634 -5.9058 -5.9058 -4.0706 -4.0706 -3.9752 -3.9752 -1.4946 -1.4946 -1.1521 -1.1521 -0.1042 -0.1042 0.3113 0.3113 0.8107 0.8107 2.9482 2.9482 3.6369 3.6369 4.3369 4.3369 4.5563 4.5563 5.0246 5.0246 5.4918 5.4918 9.1358 9.1358 10.1246 10.1246 10.5291 10.5291 11.9241 11.9241 k = 0.7656-0.2272-0.6624 ( 3434 PWs) bands (ev): -19.1983 -19.1983 -11.0800 -11.0800 -10.5638 -10.5638 -5.9015 -5.9015 -4.0644 -4.0644 -3.9669 -3.9669 -1.4978 -1.4978 -1.1530 -1.1530 -0.1091 -0.1091 0.3107 0.3107 0.8098 0.8098 2.9181 2.9181 3.6315 3.6315 4.3488 4.3488 4.5708 4.5708 5.0159 5.0159 5.4835 5.4835 9.0964 9.0964 10.1950 10.1950 10.5708 10.5708 11.8935 11.8935 k = 0.7591-0.2179-0.6439 ( 3438 PWs) bands (ev): -19.2006 -19.2006 -11.0775 -11.0775 -10.5634 -10.5634 -5.8969 -5.8969 -4.0580 -4.0580 -3.9582 -3.9582 -1.5006 -1.5006 -1.1538 -1.1538 -0.1135 -0.1135 0.3104 0.3104 0.8087 0.8087 2.8852 2.8852 3.6250 3.6250 4.3580 4.3580 4.5841 4.5841 5.0098 5.0098 5.4761 5.4761 9.0596 9.0596 10.2669 10.2669 10.6178 10.6178 11.8661 11.8661 k = 0.7526-0.2085-0.6254 ( 3444 PWs) bands (ev): -19.2031 -19.2031 -11.0754 -11.0754 -10.5623 -10.5623 -5.8921 -5.8921 -4.0512 -4.0512 -3.9490 -3.9490 -1.5031 -1.5031 -1.1547 -1.1547 -0.1174 -0.1174 0.3103 0.3103 0.8075 0.8075 2.8497 2.8497 3.6175 3.6175 4.3643 4.3643 4.5959 4.5959 5.0066 5.0066 5.4700 5.4700 9.0259 9.0259 10.3397 10.3397 10.6698 10.6698 11.8423 11.8423 k = 0.7461-0.1992-0.6069 ( 3446 PWs) bands (ev): -19.2058 -19.2058 -11.0736 -11.0736 -10.5603 -10.5603 -5.8871 -5.8871 -4.0440 -4.0440 -3.9395 -3.9395 -1.5052 -1.5052 -1.1555 -1.1555 -0.1209 -0.1209 0.3103 0.3103 0.8062 0.8062 2.8120 2.8120 3.6090 3.6090 4.3678 4.3678 4.6058 4.6058 5.0061 5.0061 5.4652 5.4652 8.9957 8.9957 10.4133 10.4133 10.7260 10.7260 11.8223 11.8223 k = 0.7397-0.1898-0.5884 ( 3442 PWs) bands (ev): -19.2087 -19.2087 -11.0721 -11.0721 -10.5576 -10.5576 -5.8817 -5.8817 -4.0365 -4.0365 -3.9296 -3.9296 -1.5069 -1.5069 -1.1562 -1.1562 -0.1238 -0.1238 0.3106 0.3106 0.8047 0.8047 2.7722 2.7722 3.5995 3.5995 4.3684 4.3684 4.6136 4.6136 5.0084 5.0084 5.4619 5.4619 8.9692 8.9692 10.4875 10.4875 10.7857 10.7857 11.8062 11.8062 k = 0.7332-0.1805-0.5699 ( 3444 PWs) bands (ev): -19.2119 -19.2119 -11.0710 -11.0710 -10.5540 -10.5540 -5.8762 -5.8762 -4.0286 -4.0286 -3.9195 -3.9195 -1.5083 -1.5083 -1.1569 -1.1569 -0.1263 -0.1263 0.3112 0.3112 0.8031 0.8031 2.7305 2.7305 3.5890 3.5890 4.3661 4.3661 4.6190 4.6190 5.0133 5.0133 5.4601 5.4601 8.9466 8.9466 10.5622 10.5622 10.8482 10.8482 11.7944 11.7944 k = 0.7267-0.1711-0.5514 ( 3446 PWs) bands (ev): -19.2152 -19.2152 -11.0702 -11.0702 -10.5497 -10.5497 -5.8704 -5.8704 -4.0202 -4.0202 -3.9091 -3.9091 -1.5092 -1.5092 -1.1576 -1.1576 -0.1283 -0.1283 0.3119 0.3119 0.8014 0.8014 2.6873 2.6873 3.5775 3.5775 4.3613 4.3613 4.6217 4.6217 5.0207 5.0207 5.4600 5.4600 8.9282 8.9282 10.6372 10.6372 10.9125 10.9125 11.7873 11.7873 k = 0.7202-0.1618-0.5329 ( 3450 PWs) bands (ev): -19.2187 -19.2187 -11.0697 -11.0697 -10.5447 -10.5447 -5.8643 -5.8643 -4.0115 -4.0115 -3.8986 -3.8986 -1.5098 -1.5098 -1.1582 -1.1582 -0.1298 -0.1298 0.3129 0.3129 0.7995 0.7995 2.6429 2.6429 3.5650 3.5650 4.3540 4.3540 4.6217 4.6217 5.0304 5.0304 5.4615 5.4615 8.9139 8.9139 10.7125 10.7125 10.9775 10.9775 11.7852 11.7852 k = 0.7137-0.1524-0.5144 ( 3450 PWs) bands (ev): -19.2224 -19.2224 -11.0696 -11.0696 -10.5389 -10.5389 -5.8581 -5.8581 -4.0025 -4.0025 -3.8880 -3.8880 -1.5099 -1.5099 -1.1588 -1.1588 -0.1308 -0.1308 0.3141 0.3141 0.7976 0.7976 2.5974 2.5974 3.5516 3.5516 4.3444 4.3444 4.6187 4.6187 5.0421 5.0421 5.4647 5.4647 8.9038 8.9038 10.7879 10.7879 11.0419 11.0419 11.7884 11.7884 k = 0.7073-0.1431-0.4959 ( 3450 PWs) bands (ev): -19.2263 -19.2263 -11.0698 -11.0698 -10.5325 -10.5325 -5.8517 -5.8517 -3.9930 -3.9930 -3.8772 -3.8772 -1.5097 -1.5097 -1.1593 -1.1593 -0.1313 -0.1313 0.3155 0.3155 0.7955 0.7955 2.5513 2.5513 3.5373 3.5373 4.3329 4.3329 4.6127 4.6127 5.0556 5.0556 5.4695 5.4695 8.8979 8.8979 10.8631 10.8631 11.1046 11.1046 11.7970 11.7970 k = 0.7008-0.1337-0.4774 ( 3454 PWs) bands (ev): -19.2303 -19.2303 -11.0703 -11.0703 -10.5254 -10.5254 -5.8450 -5.8450 -3.9833 -3.9833 -3.8664 -3.8664 -1.5091 -1.5091 -1.1599 -1.1599 -0.1314 -0.1314 0.3172 0.3172 0.7934 0.7934 2.5047 2.5047 3.5221 3.5221 4.3196 4.3196 4.6037 4.6037 5.0707 5.0707 5.4759 5.4759 8.8961 8.8961 10.9377 10.9377 11.1642 11.1642 11.8104 11.8104 k = 0.6943-0.1243-0.4589 ( 3454 PWs) bands (ev): -19.2345 -19.2345 -11.0712 -11.0712 -10.5176 -10.5176 -5.8383 -5.8383 -3.9732 -3.9732 -3.8554 -3.8554 -1.5082 -1.5082 -1.1603 -1.1603 -0.1310 -0.1310 0.3190 0.3190 0.7911 0.7911 2.4578 2.4578 3.5060 3.5060 4.3048 4.3048 4.5916 4.5916 5.0873 5.0873 5.4836 5.4836 8.8984 8.8984 11.0111 11.0111 11.2196 11.2196 11.8270 11.8270 k = 0.6878-0.1150-0.4404 ( 3458 PWs) bands (ev): -19.2388 -19.2388 -11.0723 -11.0723 -10.5093 -10.5093 -5.8314 -5.8314 -3.9629 -3.9629 -3.8445 -3.8445 -1.5069 -1.5069 -1.1608 -1.1608 -0.1302 -0.1302 0.3211 0.3211 0.7888 0.7888 2.4110 2.4110 3.4891 3.4891 4.2886 4.2886 4.5767 4.5767 5.1050 5.1050 5.4924 5.4924 8.9046 8.9046 11.0823 11.0823 11.2697 11.2697 11.8433 11.8433 k = 0.6814-0.1056-0.4219 ( 3462 PWs) bands (ev): -19.2432 -19.2432 -11.0737 -11.0737 -10.5005 -10.5005 -5.8243 -5.8243 -3.9523 -3.9523 -3.8335 -3.8335 -1.5052 -1.5052 -1.1612 -1.1612 -0.1289 -0.1289 0.3233 0.3233 0.7864 0.7864 2.3645 2.3645 3.4715 3.4715 4.2714 4.2714 4.5590 4.5590 5.1239 5.1239 5.5023 5.5023 8.9144 8.9144 11.1501 11.1501 11.3141 11.3141 11.8538 11.8538 k = 0.6749-0.0963-0.4034 ( 3464 PWs) bands (ev): -19.2477 -19.2477 -11.0753 -11.0753 -10.4912 -10.4912 -5.8172 -5.8172 -3.9416 -3.9416 -3.8225 -3.8225 -1.5032 -1.5032 -1.1615 -1.1615 -0.1272 -0.1272 0.3258 0.3258 0.7840 0.7840 2.3185 2.3185 3.4531 3.4531 4.2533 4.2533 4.5387 4.5387 5.1438 5.1438 5.5130 5.5130 8.9277 8.9277 11.2124 11.2124 11.3523 11.3523 11.8549 11.8549 k = 0.6684-0.0869-0.3849 ( 3446 PWs) bands (ev): -19.2522 -19.2522 -11.0771 -11.0771 -10.4815 -10.4815 -5.8101 -5.8101 -3.9307 -3.9307 -3.8114 -3.8114 -1.5009 -1.5009 -1.1619 -1.1619 -0.1252 -0.1252 0.3284 0.3284 0.7815 0.7815 2.2731 2.2731 3.4340 3.4340 4.2344 4.2344 4.5160 4.5160 5.1645 5.1645 5.5244 5.5244 8.9443 8.9443 11.2656 11.2656 11.3849 11.3849 11.8501 11.8501 k = 0.6619-0.0776-0.3664 ( 3450 PWs) bands (ev): -19.2568 -19.2568 -11.0792 -11.0792 -10.4713 -10.4713 -5.8029 -5.8029 -3.9197 -3.9197 -3.8005 -3.8005 -1.4983 -1.4983 -1.1622 -1.1622 -0.1227 -0.1227 0.3311 0.3311 0.7790 0.7790 2.2286 2.2286 3.4143 3.4143 4.2150 4.2150 4.4912 4.4912 5.1859 5.1859 5.5362 5.5362 8.9639 8.9639 11.3035 11.3035 11.4149 11.4149 11.8478 11.8478 k = 0.6555-0.0682-0.3479 ( 3448 PWs) bands (ev): -19.2614 -19.2614 -11.0814 -11.0814 -10.4609 -10.4609 -5.7956 -5.7956 -3.9087 -3.9087 -3.7895 -3.7895 -1.4954 -1.4954 -1.1625 -1.1625 -0.1200 -0.1200 0.3340 0.3340 0.7764 0.7764 2.1851 2.1851 3.3941 3.3941 4.1952 4.1952 4.4644 4.4644 5.2080 5.2080 5.5482 5.5482 8.9861 8.9861 11.3181 11.3181 11.4480 11.4480 11.8548 11.8548 k = 0.6490-0.0589-0.3294 ( 3452 PWs) bands (ev): -19.2661 -19.2661 -11.0839 -11.0839 -10.4503 -10.4503 -5.7884 -5.7884 -3.8978 -3.8978 -3.7786 -3.7786 -1.4923 -1.4923 -1.1628 -1.1628 -0.1169 -0.1169 0.3370 0.3370 0.7739 0.7739 2.1429 2.1429 3.3733 3.3733 4.1752 4.1752 4.4360 4.4360 5.2307 5.2307 5.5604 5.5604 9.0107 9.0107 11.3081 11.3081 11.4857 11.4857 11.8737 11.8737 k = 0.6425-0.0495-0.3109 ( 3450 PWs) bands (ev): -19.2707 -19.2707 -11.0864 -11.0864 -10.4394 -10.4394 -5.7813 -5.7813 -3.8869 -3.8869 -3.7678 -3.7678 -1.4889 -1.4889 -1.1630 -1.1630 -0.1135 -0.1135 0.3402 0.3402 0.7713 0.7713 2.1020 2.1020 3.3521 3.3521 4.1551 4.1551 4.4062 4.4062 5.2537 5.2537 5.5725 5.5725 9.0373 9.0373 11.2791 11.2791 11.5257 11.5257 11.9031 11.9031 k = 0.6360-0.0402-0.2924 ( 3452 PWs) bands (ev): -19.2753 -19.2753 -11.0891 -11.0891 -10.4285 -10.4285 -5.7742 -5.7742 -3.8761 -3.8761 -3.7570 -3.7570 -1.4854 -1.4854 -1.1633 -1.1633 -0.1099 -0.1099 0.3434 0.3434 0.7687 0.7687 2.0626 2.0626 3.3306 3.3306 4.1350 4.1350 4.3752 4.3752 5.2771 5.2771 5.5846 5.5846 9.0656 9.0656 11.2373 11.2373 11.5666 11.5666 11.9390 11.9390 k = 0.6295-0.0308-0.2739 ( 3456 PWs) bands (ev): -19.2798 -19.2798 -11.0918 -11.0918 -10.4174 -10.4174 -5.7673 -5.7673 -3.8656 -3.8656 -3.7464 -3.7464 -1.4817 -1.4817 -1.1635 -1.1635 -0.1061 -0.1061 0.3467 0.3467 0.7662 0.7662 2.0247 2.0247 3.3089 3.3089 4.1151 4.1151 4.3434 4.3434 5.3007 5.3007 5.5966 5.5966 9.0952 9.0952 11.1872 11.1872 11.6080 11.6080 11.9781 11.9781 k = 0.6231-0.0215-0.2554 ( 3460 PWs) bands (ev): -19.2843 -19.2843 -11.0946 -11.0946 -10.4064 -10.4064 -5.7604 -5.7604 -3.8553 -3.8553 -3.7359 -3.7359 -1.4779 -1.4779 -1.1638 -1.1638 -0.1022 -0.1022 0.3500 0.3500 0.7637 0.7637 1.9885 1.9885 3.2870 3.2870 4.0955 4.0955 4.3109 4.3109 5.3243 5.3243 5.6083 5.6083 9.1259 9.1259 11.1318 11.1318 11.6502 11.6502 12.0173 12.0173 k = 0.6166-0.0121-0.2369 ( 3454 PWs) bands (ev): -19.2887 -19.2887 -11.0975 -11.0975 -10.3955 -10.3955 -5.7538 -5.7538 -3.8453 -3.8453 -3.7256 -3.7256 -1.4739 -1.4739 -1.1640 -1.1640 -0.0980 -0.0980 0.3533 0.3533 0.7612 0.7612 1.9541 1.9541 3.2650 3.2650 4.0763 4.0763 4.2781 4.2781 5.3479 5.3479 5.6198 5.6198 9.1572 9.1572 11.0732 11.0732 11.6935 11.6935 12.0549 12.0549 k = 0.6101-0.0028-0.2184 ( 3458 PWs) bands (ev): -19.2930 -19.2930 -11.1003 -11.1003 -10.3847 -10.3847 -5.7473 -5.7473 -3.8356 -3.8356 -3.7154 -3.7154 -1.4699 -1.4699 -1.1643 -1.1643 -0.0938 -0.0938 0.3567 0.3567 0.7587 0.7587 1.9216 1.9216 3.2432 3.2432 4.0575 4.0575 4.2452 4.2452 5.3713 5.3713 5.6310 5.6310 9.1888 9.1888 11.0130 11.0130 11.7379 11.7379 12.0896 12.0896 k = 0.6036 0.0066-0.1999 ( 3460 PWs) bands (ev): -19.2971 -19.2971 -11.1032 -11.1032 -10.3741 -10.3741 -5.7410 -5.7410 -3.8263 -3.8263 -3.7055 -3.7055 -1.4659 -1.4659 -1.1645 -1.1645 -0.0896 -0.0896 0.3600 0.3600 0.7563 0.7563 1.8909 1.8909 3.2215 3.2215 4.0393 4.0393 4.2126 4.2126 5.3942 5.3942 5.6419 5.6419 9.2204 9.2204 10.9522 10.9522 11.7834 11.7834 12.1210 12.1210 k = 0.5972 0.0159-0.1814 ( 3464 PWs) bands (ev): -19.3011 -19.3011 -11.1060 -11.1060 -10.3638 -10.3638 -5.7350 -5.7350 -3.8174 -3.8174 -3.6958 -3.6958 -1.4619 -1.4619 -1.1647 -1.1647 -0.0853 -0.0853 0.3633 0.3633 0.7540 0.7540 1.8622 1.8622 3.2002 3.2002 4.0218 4.0218 4.1803 4.1803 5.4166 5.4166 5.6526 5.6526 9.2518 9.2518 10.8918 10.8918 11.8302 11.8302 12.1487 12.1487 k = 0.5907 0.0253-0.1629 ( 3462 PWs) bands (ev): -19.3050 -19.3050 -11.1087 -11.1087 -10.3538 -10.3538 -5.7292 -5.7292 -3.8090 -3.8090 -3.6864 -3.6864 -1.4579 -1.4579 -1.1649 -1.1649 -0.0811 -0.0811 0.3665 0.3665 0.7518 0.7518 1.8354 1.8354 3.1793 3.1793 4.0050 4.0050 4.1489 4.1489 5.4382 5.4382 5.6631 5.6631 9.2825 9.2825 10.8324 10.8324 11.8779 11.8779 12.1728 12.1728 k = 0.5842 0.0346-0.1444 ( 3466 PWs) bands (ev): -19.3086 -19.3086 -11.1114 -11.1114 -10.3442 -10.3442 -5.7238 -5.7238 -3.8011 -3.8011 -3.6774 -3.6774 -1.4540 -1.4540 -1.1651 -1.1651 -0.0769 -0.0769 0.3697 0.3697 0.7496 0.7496 1.8106 1.8106 3.1591 3.1591 3.9889 3.9889 4.1184 4.1184 5.4589 5.4589 5.6733 5.6733 9.3123 9.3123 10.7746 10.7746 11.9263 11.9263 12.1935 12.1935 k = 0.5777 0.0440-0.1259 ( 3470 PWs) bands (ev): -19.3121 -19.3121 -11.1139 -11.1139 -10.3351 -10.3351 -5.7186 -5.7186 -3.7937 -3.7937 -3.6688 -3.6688 -1.4502 -1.4502 -1.1653 -1.1653 -0.0728 -0.0728 0.3727 0.3727 0.7476 0.7476 1.7878 1.7878 3.1396 3.1396 3.9737 3.9737 4.0892 4.0892 5.4785 5.4785 5.6833 5.6833 9.3410 9.3410 10.7190 10.7190 11.9752 11.9752 12.2109 12.2109 k = 0.5712 0.0534-0.1074 ( 3474 PWs) bands (ev): -19.3153 -19.3153 -11.1164 -11.1164 -10.3265 -10.3265 -5.7138 -5.7138 -3.7868 -3.7868 -3.6607 -3.6607 -1.4466 -1.4466 -1.1655 -1.1655 -0.0689 -0.0689 0.3755 0.3755 0.7457 0.7457 1.7670 1.7670 3.1210 3.1210 3.9593 3.9593 4.0615 4.0615 5.4967 5.4967 5.6931 5.6931 9.3683 9.3683 10.6660 10.6660 12.0240 12.0240 12.2254 12.2254 k = 0.5648 0.0627-0.0889 ( 3470 PWs) bands (ev): -19.3183 -19.3183 -11.1187 -11.1187 -10.3184 -10.3184 -5.7093 -5.7093 -3.7804 -3.7804 -3.6530 -3.6530 -1.4431 -1.4431 -1.1657 -1.1657 -0.0652 -0.0652 0.3782 0.3782 0.7439 0.7439 1.7481 1.7481 3.1035 3.1035 3.9457 3.9457 4.0357 4.0357 5.5135 5.5135 5.7027 5.7027 9.3939 9.3939 10.6161 10.6161 12.0722 12.0722 12.2372 12.2372 k = 0.5583 0.0721-0.0704 ( 3468 PWs) bands (ev): -19.3211 -19.3211 -11.1208 -11.1208 -10.3110 -10.3110 -5.7052 -5.7052 -3.7746 -3.7746 -3.6459 -3.6459 -1.4399 -1.4399 -1.1659 -1.1659 -0.0617 -0.0617 0.3807 0.3807 0.7422 0.7422 1.7312 1.7312 3.0871 3.0871 3.9329 3.9329 4.0120 4.0120 5.5287 5.5287 5.7120 5.7120 9.4177 9.4177 10.5697 10.5697 12.1193 12.1193 12.2465 12.2465 k = 0.5518 0.0814-0.0519 ( 3464 PWs) bands (ev): -19.3236 -19.3236 -11.1228 -11.1228 -10.3042 -10.3042 -5.7015 -5.7015 -3.7694 -3.7694 -3.6394 -3.6394 -1.4369 -1.4369 -1.1661 -1.1661 -0.0585 -0.0585 0.3831 0.3831 0.7407 0.7407 1.7162 1.7162 3.0720 3.0720 3.9208 3.9208 3.9907 3.9907 5.5422 5.5422 5.7209 5.7209 9.4396 9.4396 10.5271 10.5271 12.1645 12.1645 12.2536 12.2536 k = 0.5453 0.0908-0.0334 ( 3456 PWs) bands (ev): -19.3258 -19.3258 -11.1245 -11.1245 -10.2981 -10.2981 -5.6982 -5.6982 -3.7648 -3.7648 -3.6336 -3.6336 -1.4342 -1.4342 -1.1662 -1.1662 -0.0556 -0.0556 0.3851 0.3851 0.7393 0.7393 1.7031 1.7031 3.0584 3.0584 3.9095 3.9095 3.9719 3.9719 5.5540 5.5540 5.7294 5.7294 9.4592 9.4592 10.4887 10.4887 12.2071 12.2071 12.2587 12.2587 k = 0.5389 0.1001-0.0149 ( 3452 PWs) bands (ev): -19.3278 -19.3278 -11.1261 -11.1261 -10.2927 -10.2927 -5.6953 -5.6953 -3.7608 -3.7608 -3.6284 -3.6284 -1.4318 -1.4318 -1.1663 -1.1663 -0.0530 -0.0530 0.3870 0.3870 0.7381 0.7381 1.6918 1.6918 3.0464 3.0464 3.8990 3.8990 3.9560 3.9560 5.5642 5.5642 5.7372 5.7372 9.4765 9.4765 10.4548 10.4548 12.2460 12.2460 12.2621 12.2621 k = 0.5324 0.1095 0.0036 ( 3448 PWs) bands (ev): -19.3295 -19.3295 -11.1274 -11.1274 -10.2881 -10.2881 -5.6928 -5.6928 -3.7574 -3.7574 -3.6240 -3.6240 -1.4298 -1.4298 -1.1665 -1.1665 -0.0507 -0.0507 0.3886 0.3886 0.7371 0.7371 1.6824 1.6824 3.0360 3.0360 3.8895 3.8895 3.9429 3.9429 5.5726 5.5726 5.7442 5.7442 9.4914 9.4914 10.4256 10.4256 12.2623 12.2623 12.2820 12.2820 k = 0.5259 0.1188 0.0221 ( 3454 PWs) bands (ev): -19.3308 -19.3308 -11.1285 -11.1285 -10.2843 -10.2843 -5.6908 -5.6908 -3.7546 -3.7546 -3.6203 -3.6203 -1.4280 -1.4280 -1.1666 -1.1666 -0.0489 -0.0489 0.3899 0.3899 0.7363 0.7363 1.6747 1.6747 3.0273 3.0273 3.8810 3.8810 3.9326 3.9326 5.5793 5.5793 5.7503 5.7503 9.5037 9.5037 10.4014 10.4014 12.2625 12.2625 12.3116 12.3116 k = 0.5194 0.1282 0.0406 ( 3458 PWs) bands (ev): -19.3319 -19.3319 -11.1294 -11.1294 -10.2814 -10.2814 -5.6892 -5.6892 -3.7524 -3.7524 -3.6174 -3.6174 -1.4267 -1.4267 -1.1666 -1.1666 -0.0474 -0.0474 0.3909 0.3909 0.7356 0.7356 1.6687 1.6687 3.0205 3.0205 3.8740 3.8740 3.9249 3.9249 5.5845 5.5845 5.7552 5.7552 9.5133 9.5133 10.3823 10.3823 12.2615 12.2615 12.3354 12.3354 k = 0.5130 0.1375 0.0591 ( 3462 PWs) bands (ev): -19.3327 -19.3327 -11.1300 -11.1300 -10.2792 -10.2792 -5.6881 -5.6881 -3.7509 -3.7509 -3.6153 -3.6153 -1.4257 -1.4257 -1.1667 -1.1667 -0.0463 -0.0463 0.3917 0.3917 0.7351 0.7351 1.6645 1.6645 3.0156 3.0156 3.8687 3.8687 3.9195 3.9195 5.5882 5.5882 5.7588 5.7588 9.5203 9.5203 10.3686 10.3686 12.2601 12.2601 12.3521 12.3521 k = 0.5065 0.1469 0.0776 ( 3470 PWs) bands (ev): -19.3332 -19.3332 -11.1304 -11.1304 -10.2779 -10.2779 -5.6874 -5.6874 -3.7500 -3.7500 -3.6141 -3.6141 -1.4251 -1.4251 -1.1667 -1.1667 -0.0457 -0.0457 0.3921 0.3921 0.7348 0.7348 1.6620 1.6620 3.0127 3.0127 3.8655 3.8655 3.9164 3.9164 5.5903 5.5903 5.7610 5.7610 9.5244 9.5244 10.3604 10.3604 12.2590 12.2590 12.3601 12.3601 k = 0.5000 0.1562 0.0961 ( 3476 PWs) bands (ev): -19.3333 -19.3333 -11.1305 -11.1305 -10.2775 -10.2775 -5.6871 -5.6871 -3.7496 -3.7496 -3.6136 -3.6136 -1.4249 -1.4249 -1.1668 -1.1668 -0.0455 -0.0455 0.3923 0.3923 0.7347 0.7347 1.6611 1.6611 3.0117 3.0117 3.8644 3.8644 3.9154 3.9154 5.5911 5.5911 5.7617 5.7617 9.5258 9.5258 10.3576 10.3576 12.2586 12.2586 12.3617 12.3617 k = 0.5000 0.1562 0.0961 ( 3476 PWs) bands (ev): -19.3333 -19.3333 -11.1305 -11.1305 -10.2775 -10.2775 -5.6871 -5.6871 -3.7496 -3.7496 -3.6136 -3.6136 -1.4249 -1.4249 -1.1668 -1.1668 -0.0455 -0.0455 0.3923 0.3923 0.7347 0.7347 1.6611 1.6611 3.0117 3.0117 3.8644 3.8644 3.9154 3.9154 5.5911 5.5911 5.7617 5.7617 9.5258 9.5258 10.3576 10.3576 12.2586 12.2586 12.3617 12.3617 k = 0.4800 0.1500 0.0922 ( 3473 PWs) bands (ev): -19.3333 -19.3333 -11.1299 -11.1299 -10.2782 -10.2782 -5.6870 -5.6870 -3.7492 -3.7492 -3.6136 -3.6136 -1.4256 -1.4256 -1.1668 -1.1668 -0.0463 -0.0463 0.3920 0.3920 0.7347 0.7347 1.6602 1.6602 3.0145 3.0145 3.8660 3.8660 3.9172 3.9172 5.5891 5.5891 5.7598 5.7598 9.5162 9.5162 10.3680 10.3680 12.2598 12.2598 12.3623 12.3623 k = 0.4600 0.1437 0.0884 ( 3473 PWs) bands (ev): -19.3334 -19.3334 -11.1282 -11.1282 -10.2804 -10.2804 -5.6865 -5.6865 -3.7479 -3.7479 -3.6135 -3.6135 -1.4277 -1.4277 -1.1670 -1.1670 -0.0486 -0.0486 0.3912 0.3912 0.7347 0.7347 1.6575 1.6575 3.0229 3.0229 3.8709 3.8709 3.9226 3.9226 5.5834 5.5834 5.7539 5.7539 9.4886 9.4886 10.3980 10.3980 12.2635 12.2635 12.3641 12.3641 k = 0.4400 0.1375 0.0845 ( 3464 PWs) bands (ev): -19.3334 -19.3334 -11.1252 -11.1252 -10.2840 -10.2840 -5.6858 -5.6858 -3.7458 -3.7458 -3.6133 -3.6133 -1.4311 -1.4311 -1.1673 -1.1673 -0.0525 -0.0525 0.3898 0.3898 0.7346 0.7346 1.6530 1.6530 3.0368 3.0368 3.8790 3.8790 3.9316 3.9316 5.5738 5.5738 5.7441 5.7441 9.4464 9.4464 10.4443 10.4443 12.2695 12.2695 12.3671 12.3671 k = 0.4200 0.1312 0.0807 ( 3458 PWs) bands (ev): -19.3334 -19.3334 -11.1211 -11.1211 -10.2890 -10.2890 -5.6847 -5.6847 -3.7428 -3.7428 -3.6130 -3.6130 -1.4359 -1.4359 -1.1678 -1.1678 -0.0578 -0.0578 0.3879 0.3879 0.7346 0.7346 1.6470 1.6470 3.0558 3.0558 3.8903 3.8903 3.9441 3.9441 5.5606 5.5606 5.7306 5.7306 9.3932 9.3932 10.5032 10.5032 12.2777 12.2777 12.3712 12.3712 k = 0.4000 0.1250 0.0769 ( 3458 PWs) bands (ev): -19.3335 -19.3335 -11.1159 -11.1159 -10.2954 -10.2954 -5.6834 -5.6834 -3.7390 -3.7390 -3.6127 -3.6127 -1.4419 -1.4419 -1.1683 -1.1683 -0.0644 -0.0644 0.3856 0.3856 0.7345 0.7345 1.6396 1.6396 3.0795 3.0795 3.9047 3.9047 3.9601 3.9601 5.5436 5.5436 5.7132 5.7132 9.3325 9.3325 10.5717 10.5717 12.2880 12.2880 12.3763 12.3763 k = 0.3800 0.1187 0.0730 ( 3449 PWs) bands (ev): -19.3336 -19.3336 -11.1096 -11.1096 -10.3030 -10.3030 -5.6818 -5.6818 -3.7345 -3.7345 -3.6123 -3.6123 -1.4490 -1.4490 -1.1690 -1.1690 -0.0721 -0.0721 0.3828 0.3828 0.7344 0.7344 1.6311 1.6311 3.1075 3.1075 3.9223 3.9223 3.9795 3.9795 5.5231 5.5231 5.6923 5.6923 9.2667 9.2667 10.6472 10.6472 12.3000 12.3000 12.3824 12.3824 k = 0.3600 0.1125 0.0692 ( 3467 PWs) bands (ev): -19.3336 -19.3336 -11.1023 -11.1023 -10.3120 -10.3120 -5.6800 -5.6800 -3.7294 -3.7294 -3.6118 -3.6118 -1.4573 -1.4573 -1.1698 -1.1698 -0.0809 -0.0809 0.3796 0.3796 0.7342 0.7342 1.6217 1.6217 3.1393 3.1393 3.9428 3.9428 4.0022 4.0022 5.4992 5.4992 5.6677 5.6677 9.1978 9.1978 10.7281 10.7281 12.3135 12.3135 12.3894 12.3894 k = 0.3400 0.1062 0.0653 ( 3473 PWs) bands (ev): -19.3337 -19.3337 -11.0940 -11.0940 -10.3220 -10.3220 -5.6780 -5.6780 -3.7236 -3.7236 -3.6113 -3.6113 -1.4665 -1.4665 -1.1706 -1.1706 -0.0906 -0.0906 0.3761 0.3761 0.7341 0.7341 1.6116 1.6116 3.1744 3.1744 3.9663 3.9663 4.0281 4.0281 5.4720 5.4720 5.6398 5.6398 9.1271 9.1271 10.8132 10.8132 12.3283 12.3283 12.3971 12.3971 k = 0.3200 0.1000 0.0615 ( 3473 PWs) bands (ev): -19.3338 -19.3338 -11.0847 -11.0847 -10.3332 -10.3332 -5.6759 -5.6759 -3.7172 -3.7172 -3.6108 -3.6108 -1.4766 -1.4766 -1.1715 -1.1715 -0.1008 -0.1008 0.3723 0.3723 0.7340 0.7340 1.6011 1.6011 3.2121 3.2121 3.9926 3.9926 4.0571 4.0571 5.4416 5.4416 5.6086 5.6086 9.0557 9.0557 10.9017 10.9017 12.3438 12.3438 12.4051 12.4054 k = 0.3000 0.0937 0.0576 ( 3480 PWs) bands (ev): -19.3339 -19.3339 -11.0745 -11.0745 -10.3454 -10.3454 -5.6736 -5.6736 -3.7104 -3.7104 -3.6102 -3.6102 -1.4873 -1.4873 -1.1725 -1.1725 -0.1116 -0.1116 0.3684 0.3684 0.7338 0.7338 1.5903 1.5903 3.2519 3.2519 4.0216 4.0216 4.0890 4.0890 5.4083 5.4083 5.5743 5.5743 8.9845 8.9845 10.9928 10.9928 12.3598 12.3598 12.4071 12.4071 k = 0.2800 0.0875 0.0538 ( 3480 PWs) bands (ev): -19.3340 -19.3340 -11.0636 -11.0636 -10.3584 -10.3584 -5.6712 -5.6712 -3.7033 -3.7033 -3.6096 -3.6096 -1.4986 -1.4986 -1.1735 -1.1735 -0.1226 -0.1226 0.3643 0.3643 0.7336 0.7336 1.5795 1.5795 3.2932 3.2932 4.0532 4.0532 4.1238 4.1238 5.3722 5.3722 5.5371 5.5371 8.9142 8.9142 11.0862 11.0862 12.3757 12.3757 12.4124 12.4124 k = 0.2600 0.0812 0.0500 ( 3468 PWs) bands (ev): -19.3341 -19.3341 -11.0520 -11.0520 -10.3721 -10.3721 -5.6688 -5.6688 -3.6959 -3.6959 -3.6090 -3.6090 -1.5102 -1.5102 -1.1746 -1.1746 -0.1338 -0.1338 0.3601 0.3601 0.7335 0.7335 1.5688 1.5688 3.3353 3.3353 4.0873 4.0873 4.1613 4.1613 5.3336 5.3336 5.4972 5.4972 8.8456 8.8456 11.1812 11.1812 12.3910 12.3910 12.4177 12.4178 k = 0.2400 0.0750 0.0461 ( 3480 PWs) bands (ev): -19.3342 -19.3342 -11.0398 -11.0398 -10.3864 -10.3864 -5.6664 -5.6664 -3.6884 -3.6884 -3.6083 -3.6083 -1.5221 -1.5221 -1.1756 -1.1756 -0.1448 -0.1448 0.3559 0.3559 0.7333 0.7333 1.5585 1.5585 3.3776 3.3776 4.1237 4.1237 4.2013 4.2013 5.2926 5.2926 5.4547 5.4547 8.7789 8.7789 11.2775 11.2775 12.4052 12.4052 12.4229 12.4229 k = 0.2200 0.0687 0.0423 ( 3489 PWs) bands (ev): -19.3343 -19.3343 -11.0272 -11.0272 -10.4012 -10.4012 -5.6640 -5.6640 -3.6808 -3.6808 -3.6077 -3.6077 -1.5340 -1.5340 -1.1767 -1.1767 -0.1556 -0.1556 0.3517 0.3517 0.7331 0.7331 1.5485 1.5485 3.4196 3.4196 4.1623 4.1623 4.2437 4.2437 5.2494 5.2494 5.4098 5.4098 8.7149 8.7149 11.3747 11.3747 12.4178 12.4178 12.4281 12.4281 k = 0.2000 0.0625 0.0384 ( 3489 PWs) bands (ev): -19.3344 -19.3344 -11.0142 -11.0142 -10.4162 -10.4162 -5.6617 -5.6617 -3.6734 -3.6734 -3.6071 -3.6071 -1.5456 -1.5456 -1.1777 -1.1777 -0.1660 -0.1660 0.3477 0.3477 0.7330 0.7330 1.5391 1.5391 3.4606 3.4606 4.2029 4.2029 4.2882 4.2882 5.2043 5.2043 5.3628 5.3628 8.6541 8.6541 11.4722 11.4722 12.4284 12.4284 12.4331 12.4331 k = 0.1800 0.0562 0.0346 ( 3486 PWs) bands (ev): -19.3345 -19.3345 -11.0012 -11.0012 -10.4312 -10.4312 -5.6595 -5.6595 -3.6661 -3.6661 -3.6065 -3.6065 -1.5569 -1.5569 -1.1787 -1.1787 -0.1758 -0.1758 0.3439 0.3439 0.7328 0.7328 1.5303 1.5303 3.5001 3.5001 4.2454 4.2454 4.3348 4.3348 5.1575 5.1575 5.3139 5.3139 8.5972 8.5972 11.5694 11.5694 12.4366 12.4366 12.4378 12.4378 k = 0.1600 0.0500 0.0307 ( 3486 PWs) bands (ev): -19.3346 -19.3346 -10.9883 -10.9883 -10.4459 -10.4459 -5.6574 -5.6574 -3.6592 -3.6592 -3.6060 -3.6060 -1.5677 -1.5677 -1.1797 -1.1797 -0.1849 -0.1849 0.3403 0.3403 0.7327 0.7327 1.5222 1.5222 3.5373 3.5373 4.2895 4.2895 4.3832 4.3832 5.1092 5.1092 5.2633 5.2633 8.5444 8.5444 11.6658 11.6658 12.4421 12.4421 12.4422 12.4422 k = 0.1400 0.0437 0.0269 ( 3477 PWs) bands (ev): -19.3347 -19.3347 -10.9757 -10.9757 -10.4602 -10.4602 -5.6555 -5.6555 -3.6528 -3.6528 -3.6054 -3.6054 -1.5776 -1.5776 -1.1805 -1.1805 -0.1933 -0.1933 0.3370 0.3370 0.7326 0.7326 1.5149 1.5149 3.5719 3.5719 4.3352 4.3352 4.4333 4.4333 5.0597 5.0597 5.2112 5.2112 8.4966 8.4966 11.7605 11.7605 12.4446 12.4446 12.4462 12.4462 k = 0.1200 0.0375 0.0231 ( 3486 PWs) bands (ev): -19.3348 -19.3348 -10.9637 -10.9637 -10.4737 -10.4737 -5.6537 -5.6537 -3.6469 -3.6469 -3.6050 -3.6050 -1.5867 -1.5867 -1.1813 -1.1813 -0.2007 -0.2007 0.3341 0.3341 0.7324 0.7324 1.5085 1.5085 3.6031 3.6031 4.3823 4.3823 4.4848 4.4848 5.0092 5.0092 5.1579 5.1579 8.4538 8.4538 11.8527 11.8527 12.4433 12.4433 12.4498 12.4498 k = 0.1000 0.0312 0.0192 ( 3486 PWs) bands (ev): -19.3348 -19.3348 -10.9527 -10.9527 -10.4861 -10.4861 -5.6522 -5.6522 -3.6418 -3.6418 -3.6046 -3.6046 -1.5947 -1.5947 -1.1820 -1.1820 -0.2071 -0.2071 0.3315 0.3315 0.7323 0.7323 1.5029 1.5029 3.6305 3.6305 4.4305 4.4305 4.5375 4.5375 4.9579 4.9579 5.1036 5.1036 8.4168 8.4168 11.9414 11.9414 12.4372 12.4372 12.4529 12.4529 k = 0.0800 0.0250 0.0154 ( 3480 PWs) bands (ev): -19.3349 -19.3349 -10.9430 -10.9430 -10.4969 -10.4969 -5.6509 -5.6509 -3.6374 -3.6374 -3.6042 -3.6042 -1.6014 -1.6014 -1.1826 -1.1826 -0.2124 -0.2124 0.3294 0.3294 0.7322 0.7322 1.4984 1.4984 3.6537 3.6537 4.4795 4.4795 4.5912 4.5912 4.9062 4.9062 5.0486 5.0486 8.3860 8.3860 12.0255 12.0255 12.4253 12.4253 12.4555 12.4555 k = 0.0600 0.0187 0.0115 ( 3474 PWs) bands (ev): -19.3349 -19.3349 -10.9349 -10.9349 -10.5059 -10.5059 -5.6499 -5.6499 -3.6339 -3.6339 -3.6040 -3.6040 -1.6068 -1.6068 -1.1830 -1.1830 -0.2166 -0.2166 0.3277 0.3277 0.7322 0.7322 1.4948 1.4948 3.6722 3.6722 4.5291 4.5291 4.6455 4.6455 4.8545 4.8545 4.9933 4.9933 8.3615 8.3615 12.1036 12.1036 12.4064 12.4064 12.4575 12.4575 k = 0.0400 0.0125 0.0077 ( 3471 PWs) bands (ev): -19.3350 -19.3350 -10.9288 -10.9288 -10.5126 -10.5126 -5.6492 -5.6492 -3.6313 -3.6313 -3.6038 -3.6038 -1.6107 -1.6107 -1.1834 -1.1834 -0.2197 -0.2197 0.3264 0.3264 0.7321 0.7321 1.4922 1.4922 3.6856 3.6856 4.5784 4.5784 4.6995 4.6995 4.8037 4.8037 4.9385 4.9385 8.3439 8.3439 12.1745 12.1745 12.3797 12.3797 12.4590 12.4590 k = 0.0200 0.0062 0.0038 ( 3471 PWs) bands (ev): -19.3350 -19.3350 -10.9250 -10.9250 -10.5168 -10.5168 -5.6488 -5.6488 -3.6298 -3.6298 -3.6037 -3.6037 -1.6131 -1.6131 -1.1836 -1.1836 -0.2215 -0.2215 0.3257 0.3257 0.7321 0.7321 1.4906 1.4906 3.6938 3.6938 4.6247 4.6247 4.7510 4.7510 4.7565 4.7565 4.8866 4.8866 8.3332 8.3332 12.2360 12.2360 12.3456 12.3456 12.4599 12.4599 k = 0.0000 0.0000 0.0000 ( 3471 PWs) bands (ev): -19.3350 -19.3350 -10.9238 -10.9238 -10.5182 -10.5182 -5.6486 -5.6486 -3.6293 -3.6293 -3.6036 -3.6036 -1.6139 -1.6139 -1.1836 -1.1836 -0.2221 -0.2221 0.3255 0.3255 0.7321 0.7321 1.4901 1.4901 3.6966 3.6966 4.6511 4.6511 4.7298 4.7298 4.7819 4.7819 4.8555 4.8555 8.3296 8.3296 12.2737 12.2737 12.3172 12.3172 12.4602 12.4602 k = 0.0000 0.0000 0.0000 ( 3471 PWs) bands (ev): -19.3350 -19.3350 -10.9238 -10.9238 -10.5182 -10.5182 -5.6486 -5.6486 -3.6293 -3.6293 -3.6036 -3.6036 -1.6139 -1.6139 -1.1836 -1.1836 -0.2221 -0.2221 0.3255 0.3255 0.7321 0.7321 1.4901 1.4901 3.6966 3.6966 4.6511 4.6511 4.7298 4.7298 4.7819 4.7819 4.8555 4.8555 8.3296 8.3296 12.2737 12.2737 12.3172 12.3172 12.4602 12.4602 k = 0.0065-0.0094-0.0186 ( 3475 PWs) bands (ev): -19.3348 -19.3348 -10.9241 -10.9241 -10.5181 -10.5181 -5.6490 -5.6490 -3.6299 -3.6299 -3.6044 -3.6044 -1.6134 -1.6134 -1.1836 -1.1836 -0.2217 -0.2217 0.3255 0.3255 0.7322 0.7322 1.4914 1.4914 3.6958 3.6958 4.6512 4.6512 4.7254 4.7254 4.7866 4.7866 4.8556 4.8556 8.3316 8.3316 12.2710 12.2710 12.3018 12.3018 12.4680 12.4680 k = 0.0130-0.0188-0.0371 ( 3483 PWs) bands (ev): -19.3344 -19.3344 -10.9251 -10.9251 -10.5176 -10.5176 -5.6502 -5.6502 -3.6317 -3.6317 -3.6066 -3.6066 -1.6120 -1.6120 -1.1834 -1.1834 -0.2204 -0.2204 0.3257 0.3257 0.7325 0.7325 1.4954 1.4954 3.6935 3.6935 4.6511 4.6511 4.7150 4.7150 4.7977 4.7977 4.8561 4.8561 8.3375 8.3375 12.2562 12.2562 12.2724 12.2724 12.4808 12.4808 k = 0.0195-0.0282-0.0557 ( 3481 PWs) bands (ev): -19.3336 -19.3336 -10.9267 -10.9267 -10.5169 -10.5169 -5.6521 -5.6521 -3.6349 -3.6349 -3.6102 -3.6102 -1.6097 -1.6097 -1.1830 -1.1830 -0.2183 -0.2183 0.3259 0.3259 0.7330 0.7330 1.5021 1.5021 3.6897 3.6897 4.6503 4.6503 4.7024 4.7024 4.8118 4.8118 4.8575 4.8575 8.3473 8.3473 12.2128 12.2128 12.2577 12.2577 12.4917 12.4917 k = 0.0260-0.0375-0.0743 ( 3475 PWs) bands (ev): -19.3325 -19.3325 -10.9291 -10.9291 -10.5158 -10.5158 -5.6548 -5.6548 -3.6395 -3.6395 -3.6149 -3.6149 -1.6065 -1.6065 -1.1825 -1.1825 -0.2153 -0.2153 0.3263 0.3263 0.7337 0.7337 1.5114 1.5114 3.6846 3.6846 4.6476 4.6476 4.6897 4.6897 4.8267 4.8267 4.8608 4.8608 8.3608 8.3608 12.1613 12.1613 12.2421 12.2421 12.5026 12.5026 k = 0.0325-0.0469-0.0928 ( 3471 PWs) bands (ev): -19.3311 -19.3311 -10.9320 -10.9320 -10.5145 -10.5145 -5.6582 -5.6582 -3.6458 -3.6458 -3.6205 -3.6205 -1.6025 -1.6025 -1.1819 -1.1819 -0.2116 -0.2116 0.3268 0.3268 0.7346 0.7346 1.5233 1.5233 3.6782 3.6782 4.6404 4.6404 4.6796 4.6796 4.8395 4.8395 4.8687 4.8687 8.3779 8.3779 12.1072 12.1072 12.2223 12.2223 12.5149 12.5149 k = 0.0390-0.0563-0.1114 ( 3469 PWs) bands (ev): -19.3294 -19.3294 -10.9356 -10.9356 -10.5128 -10.5128 -5.6624 -5.6624 -3.6540 -3.6540 -3.6266 -3.6266 -1.5977 -1.5977 -1.1811 -1.1811 -0.2070 -0.2070 0.3274 0.3274 0.7357 0.7357 1.5378 1.5378 3.6708 3.6708 4.6268 4.6268 4.6738 4.6738 4.8481 4.8481 4.8836 4.8836 8.3983 8.3983 12.0518 12.0518 12.1979 12.1979 12.5291 12.5291 k = 0.0455-0.0657-0.1300 ( 3469 PWs) bands (ev): -19.3274 -19.3274 -10.9397 -10.9397 -10.5110 -10.5110 -5.6673 -5.6673 -3.6641 -3.6641 -3.6330 -3.6330 -1.5923 -1.5923 -1.1803 -1.1803 -0.2018 -0.2018 0.3281 0.3281 0.7369 0.7369 1.5549 1.5549 3.6626 3.6626 4.6079 4.6079 4.6709 4.6709 4.8542 4.8542 4.9038 4.9038 8.4218 8.4218 11.9960 11.9960 12.1685 12.1685 12.5453 12.5453 k = 0.0520-0.0751-0.1485 ( 3467 PWs) bands (ev): -19.3251 -19.3251 -10.9444 -10.9444 -10.5088 -10.5088 -5.6728 -5.6728 -3.6760 -3.6760 -3.6398 -3.6398 -1.5861 -1.5861 -1.1793 -1.1793 -0.1958 -0.1958 0.3288 0.3288 0.7384 0.7384 1.5745 1.5745 3.6536 3.6536 4.5855 4.5855 4.6691 4.6691 4.8604 4.8604 4.9270 4.9270 8.4481 8.4481 11.9402 11.9402 12.1342 12.1342 12.5634 12.5634 k = 0.0585-0.0845-0.1671 ( 3465 PWs) bands (ev): -19.3225 -19.3225 -10.9497 -10.9497 -10.5065 -10.5065 -5.6790 -5.6790 -3.6897 -3.6897 -3.6469 -3.6469 -1.5794 -1.5794 -1.1782 -1.1782 -0.1892 -0.1892 0.3296 0.3296 0.7400 0.7400 1.5966 1.5966 3.6441 3.6441 4.5605 4.5605 4.6672 4.6672 4.8674 4.8674 4.9523 4.9523 8.4768 8.4768 11.8850 11.8850 12.0947 12.0947 12.5830 12.5830 k = 0.0650-0.0939-0.1857 ( 3459 PWs) bands (ev): -19.3197 -19.3197 -10.9555 -10.9555 -10.5039 -10.5039 -5.6858 -5.6858 -3.7048 -3.7048 -3.6543 -3.6543 -1.5722 -1.5722 -1.1770 -1.1770 -0.1820 -0.1820 0.3305 0.3305 0.7417 0.7417 1.6211 1.6211 3.6343 3.6343 4.5334 4.5334 4.6650 4.6650 4.8756 4.8756 4.9792 4.9792 8.5077 8.5077 11.8306 11.8306 12.0501 12.0501 12.6040 12.6040 k = 0.0715-0.1033-0.2042 ( 3461 PWs) bands (ev): -19.3166 -19.3166 -10.9618 -10.9618 -10.5011 -10.5011 -5.6931 -5.6931 -3.7211 -3.7211 -3.6622 -3.6622 -1.5646 -1.5646 -1.1757 -1.1757 -0.1742 -0.1742 0.3315 0.3315 0.7436 0.7436 1.6480 1.6480 3.6243 3.6243 4.5046 4.5046 4.6623 4.6623 4.8851 4.8851 5.0074 5.0074 8.5403 8.5403 11.7775 11.7775 12.0004 12.0004 12.6259 12.6259 k = 0.0780-0.1126-0.2228 ( 3469 PWs) bands (ev): -19.3133 -19.3133 -10.9685 -10.9685 -10.4982 -10.4982 -5.7010 -5.7010 -3.7386 -3.7386 -3.6704 -3.6704 -1.5567 -1.5567 -1.1744 -1.1744 -0.1660 -0.1660 0.3324 0.3324 0.7456 0.7456 1.6771 1.6771 3.6143 3.6143 4.4742 4.4742 4.6589 4.6589 4.8958 4.8958 5.0367 5.0367 8.5743 8.5743 11.7257 11.7257 11.9459 11.9459 12.6482 12.6482 k = 0.0845-0.1220-0.2414 ( 3465 PWs) bands (ev): -19.3098 -19.3098 -10.9756 -10.9756 -10.4951 -10.4951 -5.7093 -5.7093 -3.7570 -3.7570 -3.6789 -3.6789 -1.5485 -1.5485 -1.1730 -1.1730 -0.1573 -0.1573 0.3335 0.3335 0.7478 0.7478 1.7085 1.7085 3.6043 3.6043 4.4427 4.4427 4.6550 4.6550 4.9077 4.9077 5.0668 5.0668 8.6093 8.6093 11.6757 11.6757 11.8868 11.8868 12.6704 12.6704 k = 0.0910-0.1314-0.2599 ( 3465 PWs) bands (ev): -19.3061 -19.3061 -10.9831 -10.9831 -10.4919 -10.4919 -5.7181 -5.7181 -3.7762 -3.7762 -3.6879 -3.6879 -1.5402 -1.5402 -1.1715 -1.1715 -0.1483 -0.1483 0.3345 0.3345 0.7501 0.7501 1.7420 1.7420 3.5946 3.5946 4.4102 4.4102 4.6505 4.6505 4.9207 4.9207 5.0976 5.0976 8.6449 8.6449 11.6274 11.6274 11.8234 11.8234 12.6917 12.6917 k = 0.0975-0.1408-0.2785 ( 3465 PWs) bands (ev): -19.3022 -19.3022 -10.9909 -10.9909 -10.4886 -10.4886 -5.7273 -5.7273 -3.7959 -3.7959 -3.6971 -3.6971 -1.5317 -1.5317 -1.1700 -1.1700 -0.1389 -0.1389 0.3356 0.3356 0.7525 0.7525 1.7775 1.7775 3.5852 3.5852 4.3771 4.3771 4.6455 4.6455 4.9346 4.9346 5.1288 5.1288 8.6806 8.6806 11.5810 11.5810 11.7566 11.7566 12.7116 12.7116 k = 0.1040-0.1502-0.2971 ( 3471 PWs) bands (ev): -19.2981 -19.2981 -10.9990 -10.9990 -10.4853 -10.4853 -5.7368 -5.7368 -3.8161 -3.8161 -3.7067 -3.7067 -1.5233 -1.5233 -1.1684 -1.1684 -0.1293 -0.1293 0.3367 0.3367 0.7550 0.7550 1.8149 1.8149 3.5763 3.5763 4.3435 4.3435 4.6401 4.6401 4.9493 4.9493 5.1602 5.1602 8.7160 8.7160 11.5364 11.5364 11.6869 11.6869 12.7292 12.7292 k = 0.1105-0.1596-0.3156 ( 3469 PWs) bands (ev): -19.2939 -19.2939 -11.0073 -11.0073 -10.4819 -10.4819 -5.7466 -5.7466 -3.8367 -3.8367 -3.7165 -3.7165 -1.5149 -1.5149 -1.1668 -1.1668 -0.1196 -0.1196 0.3378 0.3378 0.7575 0.7575 1.8542 1.8542 3.5678 3.5678 4.3097 4.3097 4.6342 4.6342 4.9646 4.9646 5.1916 5.1916 8.7508 8.7508 11.4932 11.4932 11.6155 11.6155 12.7437 12.7438 k = 0.1170-0.1690-0.3342 ( 3465 PWs) bands (ev): -19.2896 -19.2896 -11.0158 -11.0158 -10.4785 -10.4785 -5.7566 -5.7566 -3.8574 -3.8574 -3.7266 -3.7266 -1.5065 -1.5065 -1.1652 -1.1652 -0.1098 -0.1098 0.3389 0.3389 0.7602 0.7602 1.8951 1.8951 3.5598 3.5598 4.2760 4.2760 4.6279 4.6279 4.9806 4.9806 5.2230 5.2230 8.7844 8.7844 11.4505 11.4505 11.5444 11.5444 12.7546 12.7546 k = 0.1235-0.1784-0.3528 ( 3461 PWs) bands (ev): -19.2851 -19.2851 -11.0244 -11.0244 -10.4752 -10.4752 -5.7668 -5.7668 -3.8781 -3.8781 -3.7369 -3.7369 -1.4984 -1.4984 -1.1636 -1.1636 -0.0999 -0.0999 0.3400 0.3400 0.7629 0.7629 1.9376 1.9376 3.5524 3.5524 4.2426 4.2426 4.6213 4.6213 4.9970 4.9970 5.2540 5.2540 8.8164 8.8164 11.4051 11.4051 11.4773 11.4773 12.7610 12.7610 k = 0.1300-0.1877-0.3713 ( 3461 PWs) bands (ev): -19.2806 -19.2806 -11.0331 -11.0331 -10.4719 -10.4719 -5.7771 -5.7771 -3.8988 -3.8988 -3.7474 -3.7474 -1.4904 -1.4904 -1.1619 -1.1619 -0.0900 -0.0900 0.3410 0.3410 0.7657 0.7657 1.9815 1.9815 3.5457 3.5457 4.2096 4.2096 4.6144 4.6144 5.0138 5.0138 5.2846 5.2846 8.8464 8.8464 11.3510 11.3510 11.4213 11.4213 12.7624 12.7624 k = 0.1365-0.1971-0.3899 ( 3459 PWs) bands (ev): -19.2759 -19.2759 -11.0417 -11.0417 -10.4687 -10.4687 -5.7875 -5.7875 -3.9193 -3.9193 -3.7580 -3.7580 -1.4827 -1.4827 -1.1603 -1.1603 -0.0802 -0.0802 0.3421 0.3421 0.7685 0.7685 2.0268 2.0268 3.5396 3.5396 4.1774 4.1774 4.6073 4.6073 5.0308 5.0308 5.3146 5.3146 8.8740 8.8740 11.2864 11.2864 11.3788 11.3788 12.7582 12.7582 k = 0.1430-0.2065-0.4085 ( 3463 PWs) bands (ev): -19.2713 -19.2713 -11.0504 -11.0504 -10.4657 -10.4657 -5.7979 -5.7979 -3.9394 -3.9394 -3.7687 -3.7687 -1.4752 -1.4752 -1.1587 -1.1587 -0.0706 -0.0706 0.3431 0.3431 0.7714 0.7714 2.0732 2.0732 3.5342 3.5342 4.1461 4.1461 4.5998 4.5998 5.0479 5.0479 5.3439 5.3439 8.8988 8.8988 11.2172 11.2172 11.3448 11.3448 12.7477 12.7477 k = 0.1495-0.2159-0.4270 ( 3455 PWs) bands (ev): -19.2666 -19.2666 -11.0590 -11.0590 -10.4628 -10.4628 -5.8082 -5.8082 -3.9592 -3.9592 -3.7796 -3.7796 -1.4681 -1.4681 -1.1571 -1.1571 -0.0613 -0.0613 0.3440 0.3440 0.7742 0.7742 2.1206 2.1206 3.5295 3.5295 4.1159 4.1159 4.5922 4.5922 5.0651 5.0651 5.3724 5.3724 8.9205 8.9205 11.1479 11.1479 11.3153 11.3153 12.7301 12.7301 k = 0.1560-0.2253-0.4456 ( 3449 PWs) bands (ev): -19.2619 -19.2619 -11.0674 -11.0674 -10.4600 -10.4600 -5.8184 -5.8184 -3.9784 -3.9784 -3.7905 -3.7905 -1.4614 -1.4614 -1.1555 -1.1555 -0.0521 -0.0521 0.3450 0.3450 0.7771 0.7771 2.1689 2.1689 3.5254 3.5254 4.0869 4.0869 4.5843 4.5843 5.0822 5.0822 5.3999 5.3999 8.9388 8.9388 11.0806 11.0806 11.2889 11.2889 12.7041 12.7041 k = 0.1625-0.2347-0.4642 ( 3449 PWs) bands (ev): -19.2572 -19.2572 -11.0757 -11.0757 -10.4575 -10.4575 -5.8285 -5.8285 -3.9971 -3.9971 -3.8014 -3.8014 -1.4550 -1.4550 -1.1540 -1.1540 -0.0434 -0.0434 0.3459 0.3459 0.7799 0.7799 2.2179 2.2179 3.5220 3.5220 4.0592 4.0592 4.5763 4.5763 5.0992 5.0992 5.4264 5.4264 8.9534 8.9534 11.0166 11.0166 11.2646 11.2646 12.6681 12.6681 k = 0.1690-0.2441-0.4827 ( 3451 PWs) bands (ev): -19.2525 -19.2525 -11.0838 -11.0838 -10.4553 -10.4553 -5.8383 -5.8383 -4.0150 -4.0150 -3.8124 -3.8124 -1.4490 -1.4490 -1.1525 -1.1525 -0.0350 -0.0350 0.3467 0.3467 0.7827 0.7827 2.2674 2.2674 3.5193 3.5193 4.0331 4.0331 4.5682 4.5682 5.1159 5.1159 5.4518 5.4518 8.9641 8.9641 10.9566 10.9566 11.2420 11.2420 12.6204 12.6204 k = 0.1755-0.2534-0.5013 ( 3453 PWs) bands (ev): -19.2479 -19.2479 -11.0915 -11.0915 -10.4533 -10.4533 -5.8479 -5.8479 -4.0322 -4.0322 -3.8234 -3.8234 -1.4435 -1.4435 -1.1511 -1.1511 -0.0270 -0.0270 0.3474 0.3474 0.7855 0.7855 2.3172 2.3172 3.5173 3.5173 4.0087 4.0087 4.5599 4.5599 5.1322 5.1322 5.4761 5.4761 8.9710 8.9710 10.9012 10.9012 11.2205 11.2205 12.5605 12.5605 k = 0.1820-0.2628-0.5199 ( 3449 PWs) bands (ev): -19.2434 -19.2434 -11.0990 -11.0990 -10.4517 -10.4517 -5.8572 -5.8572 -4.0485 -4.0485 -3.8343 -3.8343 -1.4384 -1.4384 -1.1497 -1.1497 -0.0196 -0.0196 0.3481 0.3481 0.7882 0.7882 2.3673 2.3673 3.5159 3.5159 3.9860 3.9860 4.5517 4.5517 5.1481 5.1481 5.4991 5.4991 8.9742 8.9742 10.8508 10.8508 11.1995 11.1995 12.4903 12.4903 k = 0.1885-0.2722-0.5384 ( 3441 PWs) bands (ev): -19.2389 -19.2389 -11.1060 -11.1060 -10.4504 -10.4504 -5.8661 -5.8661 -4.0639 -4.0639 -3.8452 -3.8452 -1.4337 -1.4337 -1.1483 -1.1483 -0.0127 -0.0127 0.3487 0.3487 0.7908 0.7908 2.4173 2.4173 3.5151 3.5151 3.9652 3.9652 4.5434 4.5434 5.1634 5.1634 5.5208 5.5208 8.9739 8.9739 10.8055 10.8055 11.1782 11.1782 12.4133 12.4133 k = 0.1950-0.2816-0.5570 ( 3441 PWs) bands (ev): -19.2346 -19.2346 -11.1127 -11.1127 -10.4494 -10.4494 -5.8746 -5.8746 -4.0783 -4.0783 -3.8560 -3.8560 -1.4295 -1.4295 -1.1471 -1.1471 -0.0063 -0.0063 0.3491 0.3491 0.7933 0.7933 2.4672 2.4672 3.5150 3.5150 3.9463 3.9463 4.5351 4.5351 5.1781 5.1781 5.5412 5.5412 8.9706 8.9706 10.7653 10.7653 11.1559 11.1559 12.3334 12.3334 k = 0.2015-0.2910-0.5756 ( 3447 PWs) bands (ev): -19.2304 -19.2304 -11.1189 -11.1189 -10.4488 -10.4488 -5.8828 -5.8828 -4.0917 -4.0917 -3.8668 -3.8668 -1.4258 -1.4258 -1.1459 -1.1459 -0.0006 -0.0006 0.3495 0.3495 0.7956 0.7956 2.5166 2.5166 3.5154 3.5154 3.9294 3.9294 4.5268 4.5268 5.1919 5.1919 5.5602 5.5602 8.9647 8.9647 10.7301 10.7301 11.1316 11.1316 12.2538 12.2538 k = 0.2080-0.3004-0.5941 ( 3443 PWs) bands (ev): -19.2263 -19.2263 -11.1247 -11.1247 -10.4486 -10.4486 -5.8904 -5.8904 -4.1040 -4.1040 -3.8774 -3.8774 -1.4226 -1.4226 -1.1448 -1.1448 0.0044 0.0044 0.3497 0.3497 0.7979 0.7979 2.5655 2.5655 3.5164 3.5164 3.9146 3.9146 4.5187 4.5187 5.2049 5.2049 5.5778 5.5778 8.9569 8.9569 10.6995 10.6995 11.1043 11.1043 12.1776 12.1776 k = 0.2145-0.3098-0.6127 ( 3435 PWs) bands (ev): -19.2224 -19.2224 -11.1299 -11.1299 -10.4488 -10.4488 -5.8976 -5.8976 -4.1152 -4.1152 -3.8879 -3.8879 -1.4198 -1.4198 -1.1438 -1.1438 0.0088 0.0088 0.3499 0.3499 0.8000 0.8000 2.6136 2.6136 3.5180 3.5180 3.9019 3.9019 4.5106 4.5106 5.2170 5.2170 5.5939 5.5939 8.9479 8.9479 10.6730 10.6730 11.0728 11.0728 12.1070 12.1070 k = 0.2210-0.3192-0.6313 ( 3441 PWs) bands (ev): -19.2186 -19.2186 -11.1346 -11.1346 -10.4495 -10.4495 -5.9043 -5.9043 -4.1253 -4.1253 -3.8983 -3.8983 -1.4175 -1.4175 -1.1429 -1.1429 0.0125 0.0125 0.3498 0.3498 0.8020 0.8020 2.6607 2.6607 3.5201 3.5201 3.8915 3.8915 4.5028 4.5028 5.2280 5.2280 5.6086 5.6086 8.9386 8.9386 10.6501 10.6501 11.0362 11.0362 12.0442 12.0442 k = 0.2275-0.3285-0.6498 ( 3432 PWs) bands (ev): -19.2151 -19.2151 -11.1387 -11.1387 -10.4506 -10.4506 -5.9104 -5.9104 -4.1342 -4.1342 -3.9084 -3.9084 -1.4157 -1.4157 -1.1420 -1.1420 0.0155 0.0155 0.3496 0.3496 0.8038 0.8038 2.7066 2.7066 3.5227 3.5227 3.8832 3.8832 4.4951 4.4951 5.2378 5.2378 5.6217 5.6217 8.9299 8.9299 10.6301 10.6301 10.9936 10.9936 11.9906 11.9906 k = 0.2340-0.3379-0.6684 ( 3432 PWs) bands (ev): -19.2117 -19.2117 -11.1422 -11.1422 -10.4521 -10.4521 -5.9160 -5.9160 -4.1418 -4.1418 -3.9184 -3.9184 -1.4143 -1.4143 -1.1413 -1.1413 0.0178 0.0178 0.3493 0.3493 0.8054 0.8054 2.7510 2.7510 3.5258 3.5258 3.8772 3.8772 4.4877 4.4877 5.2464 5.2464 5.6332 5.6332 8.9224 8.9224 10.6123 10.6123 10.9448 10.9448 11.9472 11.9472 k = 0.2405-0.3473-0.6870 ( 3432 PWs) bands (ev): -19.2085 -19.2085 -11.1452 -11.1452 -10.4540 -10.4540 -5.9210 -5.9210 -4.1483 -4.1483 -3.9281 -3.9281 -1.4135 -1.4135 -1.1407 -1.1407 0.0192 0.0192 0.3488 0.3488 0.8069 0.8069 2.7937 2.7937 3.5294 3.5294 3.8735 3.8735 4.4805 4.4805 5.2537 5.2537 5.6432 5.6432 8.9171 8.9171 10.5956 10.5956 10.8903 10.8903 11.9144 11.9144 k = 0.2470-0.3567-0.7056 ( 3432 PWs) bands (ev): -19.2056 -19.2056 -11.1475 -11.1475 -10.4564 -10.4564 -5.9254 -5.9254 -4.1535 -4.1535 -3.9376 -3.9376 -1.4131 -1.4131 -1.1401 -1.1401 0.0200 0.0200 0.3481 0.3481 0.8082 0.8082 2.8345 2.8345 3.5336 3.5336 3.8721 3.8721 4.4737 4.4737 5.2597 5.2597 5.6515 5.6515 8.9146 8.9146 10.5787 10.5787 10.8313 10.8313 11.8918 11.8918 k = 0.2535-0.3661-0.7241 ( 3430 PWs) bands (ev): -19.2029 -19.2029 -11.1492 -11.1492 -10.4593 -10.4593 -5.9293 -5.9293 -4.1576 -4.1576 -3.9468 -3.9468 -1.4132 -1.4132 -1.1397 -1.1397 0.0200 0.0200 0.3473 0.3473 0.8094 0.8094 2.8730 2.8730 3.5382 3.5382 3.8732 3.8732 4.4672 4.4672 5.2642 5.2642 5.6581 5.6581 8.9156 8.9156 10.5595 10.5595 10.7705 10.7705 11.8790 11.8790 k = 0.2600-0.3755-0.7427 ( 3428 PWs) bands (ev): -19.2004 -19.2004 -11.1503 -11.1503 -10.4626 -10.4626 -5.9326 -5.9326 -4.1604 -4.1604 -3.9556 -3.9556 -1.4137 -1.4137 -1.1394 -1.1394 0.0192 0.0192 0.3462 0.3462 0.8104 0.8104 2.9090 2.9090 3.5434 3.5434 3.8766 3.8766 4.4611 4.4611 5.2672 5.2672 5.6631 5.6631 8.9208 8.9208 10.5344 10.5344 10.7120 10.7120 11.8749 11.8749 k = 0.2665-0.3849-0.7613 ( 3432 PWs) bands (ev): -19.1981 -19.1981 -11.1507 -11.1507 -10.4663 -10.4663 -5.9353 -5.9353 -4.1620 -4.1620 -3.9641 -3.9641 -1.4147 -1.4147 -1.1392 -1.1392 0.0176 0.0176 0.3450 0.3450 0.8112 0.8112 2.9423 2.9423 3.5492 3.5492 3.8826 3.8826 4.4554 4.4554 5.2688 5.2688 5.6663 5.6663 8.9305 8.9305 10.4977 10.4977 10.6622 10.6622 11.8785 11.8785 k = 0.2730-0.3943-0.7798 ( 3438 PWs) bands (ev): -19.1960 -19.1960 -11.1506 -11.1506 -10.4704 -10.4704 -5.9375 -5.9375 -4.1625 -4.1625 -3.9722 -3.9722 -1.4162 -1.4162 -1.1391 -1.1391 0.0153 0.0153 0.3436 0.3436 0.8119 0.8119 2.9725 2.9725 3.5556 3.5556 3.8911 3.8911 4.4502 4.4502 5.2688 5.2688 5.6677 5.6677 8.9453 8.9453 10.4458 10.4458 10.6255 10.6255 11.8891 11.8891 k = 0.2795-0.4036-0.7984 ( 3438 PWs) bands (ev): -19.1942 -19.1942 -11.1498 -11.1498 -10.4749 -10.4749 -5.9391 -5.9391 -4.1618 -4.1618 -3.9799 -3.9799 -1.4181 -1.4181 -1.1391 -1.1391 0.0123 0.0123 0.3421 0.3421 0.8125 0.8125 2.9995 2.9995 3.5627 3.5627 3.9022 3.9022 4.4454 4.4454 5.2673 5.2673 5.6674 5.6674 8.9653 8.9653 10.3812 10.3812 10.6002 10.6002 11.9058 11.9058 k = 0.2860-0.4130-0.8170 ( 3442 PWs) bands (ev): -19.1926 -19.1926 -11.1485 -11.1485 -10.4798 -10.4798 -5.9402 -5.9402 -4.1601 -4.1601 -3.9871 -3.9871 -1.4205 -1.4205 -1.1392 -1.1392 0.0086 0.0086 0.3403 0.3403 0.8130 0.8130 3.0231 3.0231 3.5703 3.5703 3.9159 3.9159 4.4412 4.4412 5.2643 5.2643 5.6653 5.6653 8.9907 8.9907 10.3095 10.3095 10.5813 10.5813 11.9278 11.9278 k = 0.2925-0.4224-0.8355 ( 3446 PWs) bands (ev): -19.1912 -19.1912 -11.1465 -11.1465 -10.4851 -10.4851 -5.9408 -5.9408 -4.1573 -4.1573 -3.9937 -3.9937 -1.4233 -1.4233 -1.1394 -1.1394 0.0041 0.0041 0.3385 0.3385 0.8134 0.8134 3.0431 3.0431 3.5787 3.5787 3.9324 3.9324 4.4374 4.4374 5.2598 5.2598 5.6613 5.6613 9.0215 9.0215 10.2346 10.2346 10.5653 10.5653 11.9547 11.9547 k = 0.2990-0.4318-0.8541 ( 3444 PWs) bands (ev): -19.1901 -19.1901 -11.1440 -11.1440 -10.4907 -10.4907 -5.9409 -5.9409 -4.1536 -4.1536 -3.9997 -3.9997 -1.4265 -1.4265 -1.1397 -1.1397 -0.0010 -0.0010 0.3364 0.3364 0.8136 0.8136 3.0594 3.0594 3.5876 3.5876 3.9514 3.9514 4.4342 4.4342 5.2539 5.2539 5.6555 5.6555 9.0576 9.0576 10.1590 10.1590 10.5505 10.5505 11.9859 11.9859 k = 0.3055-0.4412-0.8727 ( 3448 PWs) bands (ev): -19.1892 -19.1892 -11.1409 -11.1409 -10.4965 -10.4965 -5.9406 -5.9406 -4.1491 -4.1491 -4.0050 -4.0050 -1.4301 -1.4301 -1.1402 -1.1402 -0.0068 -0.0068 0.3343 0.3343 0.8138 0.8138 3.0720 3.0720 3.5971 3.5971 3.9731 3.9731 4.4316 4.4316 5.2467 5.2467 5.6479 5.6479 9.0986 9.0986 10.0843 10.0843 10.5359 10.5359 12.0211 12.0211 k = 0.3120-0.4506-0.8912 ( 3454 PWs) bands (ev): -19.1885 -19.1885 -11.1374 -11.1374 -10.5027 -10.5027 -5.9398 -5.9398 -4.1439 -4.1439 -4.0095 -4.0095 -1.4341 -1.4341 -1.1407 -1.1407 -0.0132 -0.0132 0.3319 0.3319 0.8140 0.8140 3.0811 3.0811 3.6072 3.6072 3.9973 3.9973 4.4295 4.4295 5.2381 5.2381 5.6384 5.6384 9.1438 9.1438 10.0118 10.0118 10.5208 10.5208 12.0599 12.0599 k = 0.3185-0.4600-0.9098 ( 3452 PWs) bands (ev): -19.1880 -19.1880 -11.1334 -11.1334 -10.5091 -10.5091 -5.9386 -5.9386 -4.1381 -4.1381 -4.0130 -4.0130 -1.4385 -1.4385 -1.1414 -1.1414 -0.0202 -0.0202 0.3295 0.3295 0.8140 0.8140 3.0868 3.0868 3.6177 3.6177 4.0238 4.0238 4.4280 4.4280 5.2284 5.2284 5.6272 5.6272 9.1923 9.1923 9.9431 9.9431 10.5051 10.5051 12.1018 12.1018 k = 0.3250-0.4693-0.9284 ( 3446 PWs) bands (ev): -19.1876 -19.1876 -11.1289 -11.1289 -10.5157 -10.5157 -5.9371 -5.9371 -4.1320 -4.1320 -4.0155 -4.0155 -1.4433 -1.4433 -1.1421 -1.1421 -0.0277 -0.0277 0.3270 0.3270 0.8141 0.8141 3.0892 3.0892 3.6287 3.6287 4.0526 4.0526 4.4272 4.4272 5.2175 5.2175 5.6141 5.6141 9.2422 9.2422 9.8801 9.8801 10.4886 10.4886 12.1448 12.1448 k = 0.3315-0.4787-0.9469 ( 3446 PWs) bands (ev): -19.1875 -19.1875 -11.1240 -11.1240 -10.5225 -10.5225 -5.9352 -5.9352 -4.1258 -4.1258 -4.0168 -4.0168 -1.4484 -1.4484 -1.1430 -1.1430 -0.0357 -0.0357 0.3244 0.3244 0.8141 0.8141 3.0887 3.0887 3.6399 3.6399 4.0833 4.0833 4.4269 4.4269 5.2056 5.2056 5.5993 5.5993 9.2901 9.2901 9.8260 9.8260 10.4712 10.4712 12.1590 12.1590 k = 0.3380-0.4881-0.9655 ( 3446 PWs) bands (ev): -19.1876 -19.1876 -11.1188 -11.1188 -10.5295 -10.5295 -5.9331 -5.9331 -4.1198 -4.1198 -4.0165 -4.0165 -1.4538 -1.4538 -1.1439 -1.1439 -0.0442 -0.0442 0.3216 0.3216 0.8141 0.8141 3.0856 3.0856 3.6515 3.6515 4.1156 4.1156 4.4274 4.4274 5.1929 5.1929 5.5827 5.5827 9.3306 9.3306 9.7862 9.7862 10.4530 10.4530 12.1361 12.1361 k = 0.3445-0.4975-0.9841 ( 3446 PWs) bands (ev): -19.1877 -19.1877 -11.1133 -11.1133 -10.5365 -10.5365 -5.9307 -5.9307 -4.1142 -4.1142 -4.0146 -4.0146 -1.4596 -1.4596 -1.1450 -1.1450 -0.0530 -0.0530 0.3188 0.3188 0.8140 0.8140 3.0800 3.0800 3.6633 3.6633 4.1494 4.1494 4.4285 4.4285 5.1793 5.1793 5.5645 5.5645 9.3556 9.3556 9.7685 9.7685 10.4342 10.4342 12.1102 12.1102 k = 0.6555-0.3413-0.8880 ( 3446 PWs) bands (ev): -19.1877 -19.1877 -11.1133 -11.1133 -10.5365 -10.5365 -5.9307 -5.9307 -4.1142 -4.1142 -4.0146 -4.0146 -1.4596 -1.4596 -1.1450 -1.1450 -0.0530 -0.0530 0.3188 0.3188 0.8140 0.8140 3.0800 3.0800 3.6633 3.6633 4.1494 4.1494 4.4285 4.4285 5.1793 5.1793 5.5645 5.5645 9.3556 9.3556 9.7685 9.7685 10.4342 10.4342 12.1102 12.1102 k = 0.6490-0.3205-0.8880 ( 3442 PWs) bands (ev): -19.1881 -19.1881 -11.1075 -11.1075 -10.5436 -10.5436 -5.9281 -5.9281 -4.1092 -4.1092 -4.0109 -4.0109 -1.4656 -1.4656 -1.1461 -1.1461 -0.0622 -0.0622 0.3160 0.3160 0.8140 0.8140 3.0724 3.0724 3.6753 3.6753 4.1841 4.1841 4.4305 4.4305 5.1651 5.1651 5.5448 5.5448 9.3578 9.3578 9.7793 9.7793 10.4151 10.4151 12.0838 12.0838 k = 0.6425-0.2998-0.8880 ( 3444 PWs) bands (ev): -19.1886 -19.1886 -11.1015 -11.1015 -10.5507 -10.5507 -5.9253 -5.9253 -4.1051 -4.1051 -4.0054 -4.0054 -1.4719 -1.4719 -1.1473 -1.1473 -0.0717 -0.0717 0.3131 0.3131 0.8140 0.8140 3.0631 3.0631 3.6874 3.6874 4.2194 4.2194 4.4333 4.4333 5.1504 5.1504 5.5236 5.5236 9.3383 9.3383 9.8170 9.8170 10.3963 10.3963 12.0576 12.0576 k = 0.6360-0.2791-0.8880 ( 3448 PWs) bands (ev): -19.1892 -19.1892 -11.0953 -11.0953 -10.5578 -10.5578 -5.9223 -5.9223 -4.1017 -4.1017 -3.9981 -3.9981 -1.4784 -1.4784 -1.1485 -1.1485 -0.0814 -0.0814 0.3101 0.3101 0.8140 0.8140 3.0523 3.0523 3.6997 3.6997 4.2550 4.2550 4.4372 4.4372 5.1352 5.1352 5.5009 5.5009 9.3041 9.3041 9.8732 9.8732 10.3783 10.3783 12.0320 12.0320 k = 0.6295-0.2584-0.8880 ( 3450 PWs) bands (ev): -19.1898 -19.1898 -11.0890 -11.0890 -10.5649 -10.5649 -5.9193 -5.9193 -4.0991 -4.0991 -3.9892 -3.9892 -1.4851 -1.4851 -1.1498 -1.1498 -0.0912 -0.0912 0.3071 0.3071 0.8140 0.8140 3.0402 3.0402 3.7121 3.7121 4.2901 4.2901 4.4425 4.4425 5.1197 5.1197 5.4770 5.4770 9.2621 9.2621 9.9392 9.9392 10.3629 10.3629 12.0073 12.0073 k = 0.6231-0.2376-0.8880 ( 3454 PWs) bands (ev): -19.1906 -19.1906 -11.0826 -11.0826 -10.5719 -10.5719 -5.9161 -5.9161 -4.0970 -4.0970 -3.9790 -3.9790 -1.4919 -1.4919 -1.1512 -1.1512 -0.1011 -0.1011 0.3041 0.3041 0.8140 0.8140 3.0273 3.0273 3.7246 3.7246 4.3240 4.3240 4.4498 4.4498 5.1040 5.1040 5.4519 5.4519 9.2168 9.2168 10.0072 10.0072 10.3526 10.3526 11.9843 11.9843 k = 0.6166-0.2169-0.8880 ( 3452 PWs) bands (ev): -19.1915 -19.1915 -11.0762 -11.0762 -10.5788 -10.5788 -5.9130 -5.9130 -4.0953 -4.0953 -3.9678 -3.9678 -1.4989 -1.4989 -1.1526 -1.1526 -0.1111 -0.1111 0.3011 0.3011 0.8140 0.8140 3.0136 3.0136 3.7371 3.7371 4.3552 4.3552 4.4602 4.4602 5.0882 5.0882 5.4258 5.4258 9.1706 9.1706 10.0686 10.0686 10.3531 10.3531 11.9634 11.9634 k = 0.6101-0.1962-0.8880 ( 3450 PWs) bands (ev): -19.1924 -19.1924 -11.0698 -11.0698 -10.5855 -10.5855 -5.9098 -5.9098 -4.0938 -4.0938 -3.9559 -3.9559 -1.5060 -1.5060 -1.1541 -1.1541 -0.1210 -0.1210 0.2980 0.2980 0.8141 0.8141 2.9995 2.9995 3.7497 3.7497 4.3821 4.3821 4.4753 4.4753 5.0724 5.0724 5.3988 5.3988 9.1249 9.1249 10.1126 10.1126 10.3730 10.3730 11.9456 11.9456 k = 0.6036-0.1754-0.8880 ( 3446 PWs) bands (ev): -19.1934 -19.1934 -11.0634 -11.0634 -10.5920 -10.5920 -5.9066 -5.9066 -4.0925 -4.0925 -3.9435 -3.9435 -1.5130 -1.5130 -1.1556 -1.1556 -0.1309 -0.1309 0.2951 0.2951 0.8142 0.8142 2.9851 2.9851 3.7623 3.7623 4.4030 4.4030 4.4963 4.4963 5.0567 5.0567 5.3711 5.3711 9.0805 9.0805 10.1327 10.1327 10.4170 10.4170 11.9315 11.9315 k = 0.5972-0.1547-0.8880 ( 3438 PWs) bands (ev): -19.1943 -19.1943 -11.0572 -11.0572 -10.5984 -10.5984 -5.9035 -5.9035 -4.0912 -4.0912 -3.9308 -3.9308 -1.5201 -1.5201 -1.1570 -1.1570 -0.1405 -0.1405 0.2921 0.2921 0.8143 0.8143 2.9706 2.9706 3.7749 3.7749 4.4185 4.4185 4.5224 4.5224 5.0411 5.0411 5.3430 5.3430 9.0380 9.0380 10.1335 10.1335 10.4789 10.4789 11.9222 11.9222 k = 0.5907-0.1340-0.8880 ( 3438 PWs) bands (ev): -19.1953 -19.1953 -11.0511 -11.0511 -10.6045 -10.6045 -5.9005 -5.9005 -4.0899 -4.0899 -3.9180 -3.9180 -1.5271 -1.5271 -1.1585 -1.1585 -0.1500 -0.1500 0.2892 0.2892 0.8145 0.8145 2.9563 2.9563 3.7873 3.7873 4.4303 4.4303 4.5518 4.5518 5.0258 5.0258 5.3145 5.3145 8.9976 8.9976 10.1237 10.1237 10.5486 10.5486 11.9185 11.9185 k = 0.5842-0.1132-0.8880 ( 3448 PWs) bands (ev): -19.1963 -19.1963 -11.0453 -11.0453 -10.6103 -10.6103 -5.8976 -5.8976 -4.0886 -4.0886 -3.9054 -3.9054 -1.5340 -1.5340 -1.1600 -1.1600 -0.1591 -0.1591 0.2864 0.2864 0.8147 0.8147 2.9422 2.9422 3.7996 3.7996 4.4401 4.4401 4.5825 4.5825 5.0109 5.0109 5.2860 5.2860 8.9596 8.9596 10.1087 10.1087 10.6191 10.6191 11.9214 11.9214 k = 0.5777-0.0925-0.8880 ( 3454 PWs) bands (ev): -19.1973 -19.1973 -11.0397 -11.0397 -10.6158 -10.6158 -5.8948 -5.8948 -4.0872 -4.0872 -3.8930 -3.8930 -1.5407 -1.5407 -1.1614 -1.1614 -0.1679 -0.1679 0.2837 0.2837 0.8148 0.8148 2.9286 2.9286 3.8116 3.8116 4.4488 4.4488 4.6132 4.6132 4.9963 4.9963 5.2576 5.2576 8.9241 8.9241 10.0916 10.0916 10.6862 10.6862 11.9316 11.9316 k = 0.5712-0.0718-0.8880 ( 3462 PWs) bands (ev): -19.1983 -19.1983 -11.0343 -11.0343 -10.6209 -10.6209 -5.8921 -5.8921 -4.0858 -4.0858 -3.8810 -3.8810 -1.5471 -1.5471 -1.1628 -1.1628 -0.1762 -0.1762 0.2812 0.2812 0.8150 0.8150 2.9156 2.9156 3.8232 3.8232 4.4571 4.4571 4.6432 4.6432 4.9822 4.9822 5.2297 5.2297 8.8913 8.8913 10.0736 10.0736 10.7472 10.7472 11.9497 11.9497 k = 0.5648-0.0511-0.8880 ( 3456 PWs) bands (ev): -19.1992 -19.1992 -11.0293 -11.0293 -10.6257 -10.6257 -5.8896 -5.8896 -4.0845 -4.0845 -3.8695 -3.8695 -1.5533 -1.5533 -1.1641 -1.1641 -0.1840 -0.1840 0.2787 0.2787 0.8152 0.8152 2.9033 2.9033 3.8344 3.8344 4.4652 4.4652 4.6721 4.6721 4.9685 4.9685 5.2026 5.2026 8.8612 8.8612 10.0558 10.0558 10.8006 10.8006 11.9754 11.9754 k = 0.5583-0.0303-0.8880 ( 3446 PWs) bands (ev): -19.2001 -19.2001 -11.0247 -11.0247 -10.6302 -10.6302 -5.8873 -5.8873 -4.0831 -4.0831 -3.8587 -3.8587 -1.5591 -1.5591 -1.1654 -1.1654 -0.1913 -0.1913 0.2765 0.2765 0.8154 0.8154 2.8919 2.8919 3.8449 3.8449 4.4732 4.4732 4.6994 4.6994 4.9554 4.9554 5.1765 5.1765 8.8338 8.8338 10.0387 10.0387 10.8456 10.8456 12.0082 12.0082 k = 0.5518-0.0096-0.8880 ( 3446 PWs) bands (ev): -19.2009 -19.2009 -11.0204 -11.0204 -10.6342 -10.6342 -5.8852 -5.8852 -4.0817 -4.0817 -3.8487 -3.8487 -1.5645 -1.5645 -1.1665 -1.1665 -0.1980 -0.1980 0.2744 0.2744 0.8156 0.8156 2.8814 2.8814 3.8548 3.8548 4.4811 4.4811 4.7249 4.7249 4.9428 4.9428 5.1519 5.1519 8.8092 8.8092 10.0226 10.0226 10.8822 10.8822 12.0465 12.0465 k = 0.5453 0.0111-0.8880 ( 3444 PWs) bands (ev): -19.2016 -19.2016 -11.0166 -11.0166 -10.6378 -10.6378 -5.8833 -5.8833 -4.0805 -4.0805 -3.8396 -3.8396 -1.5694 -1.5694 -1.1676 -1.1676 -0.2040 -0.2040 0.2725 0.2725 0.8158 0.8158 2.8719 2.8719 3.8639 3.8639 4.4889 4.4889 4.7484 4.7484 4.9307 4.9307 5.1290 5.1290 8.7875 8.7875 10.0079 10.0079 10.9111 10.9111 12.0883 12.0883 k = 0.5389 0.0319-0.8880 ( 3438 PWs) bands (ev): -19.2023 -19.2023 -11.0132 -11.0132 -10.6409 -10.6409 -5.8817 -5.8817 -4.0793 -4.0793 -3.8315 -3.8315 -1.5738 -1.5738 -1.1685 -1.1685 -0.2093 -0.2093 0.2708 0.2708 0.8160 0.8160 2.8635 2.8635 3.8721 3.8721 4.4963 4.4963 4.7698 4.7698 4.9191 4.9191 5.1081 5.1081 8.7687 8.7687 9.9948 9.9948 10.9331 10.9331 12.1313 12.1313 k = 0.5324 0.0526-0.8880 ( 3440 PWs) bands (ev): -19.2028 -19.2028 -11.0103 -11.0103 -10.6436 -10.6436 -5.8803 -5.8803 -4.0783 -4.0783 -3.8245 -3.8245 -1.5776 -1.5776 -1.1694 -1.1694 -0.2139 -0.2139 0.2694 0.2694 0.8162 0.8162 2.8563 2.8563 3.8793 3.8793 4.5032 4.5032 4.7891 4.7891 4.9081 4.9081 5.0898 5.0898 8.7527 8.7527 9.9835 9.9835 10.9493 10.9493 12.1727 12.1727 k = 0.5259 0.0733-0.8880 ( 3438 PWs) bands (ev): -19.2033 -19.2033 -11.0079 -11.0079 -10.6458 -10.6458 -5.8791 -5.8791 -4.0774 -4.0774 -3.8187 -3.8187 -1.5808 -1.5808 -1.1701 -1.1701 -0.2177 -0.2177 0.2682 0.2682 0.8163 0.8163 2.8504 2.8504 3.8853 3.8853 4.5095 4.5095 4.8061 4.8061 4.8976 4.8976 5.0742 5.0742 8.7396 8.7396 9.9740 9.9740 10.9610 10.9610 12.2102 12.2102 k = 0.5194 0.0940-0.8880 ( 3438 PWs) bands (ev): -19.2037 -19.2037 -11.0060 -11.0060 -10.6476 -10.6476 -5.8782 -5.8782 -4.0766 -4.0766 -3.8141 -3.8141 -1.5833 -1.5833 -1.1706 -1.1706 -0.2207 -0.2207 0.2672 0.2672 0.8164 0.8164 2.8457 2.8457 3.8900 3.8900 4.5147 4.5147 4.8211 4.8211 4.8876 4.8876 5.0618 5.0618 8.7294 8.7294 9.9665 9.9665 10.9691 10.9691 12.2417 12.2417 k = 0.5130 0.1148-0.8880 ( 3438 PWs) bands (ev): -19.2040 -19.2040 -11.0047 -11.0047 -10.6488 -10.6488 -5.8775 -5.8775 -4.0761 -4.0761 -3.8107 -3.8107 -1.5851 -1.5851 -1.1710 -1.1710 -0.2228 -0.2228 0.2665 0.2665 0.8165 0.8165 2.8423 2.8423 3.8935 3.8935 4.5187 4.5187 4.8340 4.8340 4.8781 4.8781 5.0526 5.0526 8.7221 8.7221 9.9611 9.9611 10.9743 10.9743 12.2654 12.2654 k = 0.5065 0.1355-0.8880 ( 3442 PWs) bands (ev): -19.2041 -19.2041 -11.0039 -11.0039 -10.6496 -10.6496 -5.8771 -5.8771 -4.0758 -4.0758 -3.8087 -3.8087 -1.5862 -1.5862 -1.1712 -1.1712 -0.2241 -0.2241 0.2661 0.2661 0.8165 0.8165 2.8403 2.8403 3.8956 3.8956 4.5212 4.5212 4.8449 4.8449 4.8693 4.8693 5.0471 5.0471 8.7177 8.7177 9.9579 9.9579 10.9772 10.9772 12.2801 12.2801 k = 0.5000 0.1562-0.8880 ( 3438 PWs) bands (ev): -19.2042 -19.2042 -11.0036 -11.0036 -10.6498 -10.6498 -5.8770 -5.8770 -4.0757 -4.0757 -3.8080 -3.8080 -1.5866 -1.5866 -1.1713 -1.1713 -0.2246 -0.2246 0.2660 0.2660 0.8166 0.8166 2.8396 2.8396 3.8963 3.8963 4.5221 4.5221 4.8508 4.8508 4.8640 4.8640 5.0452 5.0452 8.7163 8.7163 9.9568 9.9568 10.9781 10.9781 12.2851 12.2851 k = 0.5000 0.1562-0.8880 ( 3438 PWs) bands (ev): -19.2042 -19.2042 -11.0036 -11.0036 -10.6498 -10.6498 -5.8770 -5.8770 -4.0757 -4.0757 -3.8080 -3.8080 -1.5866 -1.5866 -1.1713 -1.1713 -0.2246 -0.2246 0.2660 0.2660 0.8166 0.8166 2.8396 2.8396 3.8963 3.8963 4.5221 4.5221 4.8508 4.8508 4.8640 4.8640 5.0452 5.0452 8.7163 8.7163 9.9568 9.9568 10.9781 10.9781 12.2851 12.2851 k = 0.5173 0.1616-0.8773 ( 3435 PWs) bands (ev): -19.2042 -19.2042 -11.0049 -11.0049 -10.6483 -10.6483 -5.8772 -5.8772 -4.0758 -4.0758 -3.8088 -3.8088 -1.5857 -1.5857 -1.1712 -1.1712 -0.2235 -0.2235 0.2663 0.2663 0.8166 0.8166 2.8395 2.8395 3.8940 3.8940 4.5159 4.5159 4.8283 4.8283 4.8806 4.8806 5.0580 5.0580 8.7150 8.7150 9.9593 9.9593 10.9780 10.9780 12.2879 12.2879 k = 0.5345 0.1670-0.8666 ( 3433 PWs) bands (ev): -19.2043 -19.2043 -11.0086 -11.0086 -10.6438 -10.6438 -5.8777 -5.8777 -4.0764 -4.0764 -3.8109 -3.8109 -1.5828 -1.5828 -1.1709 -1.1709 -0.2204 -0.2204 0.2671 0.2671 0.8166 0.8166 2.8393 2.8393 3.8872 3.8872 4.4987 4.4987 4.7909 4.7909 4.9051 4.9051 5.0898 5.0898 8.7110 8.7110 9.9668 9.9668 10.9777 10.9777 12.2963 12.2963 k = 0.5518 0.1724-0.8560 ( 3433 PWs) bands (ev): -19.2043 -19.2043 -11.0146 -11.0146 -10.6366 -10.6366 -5.8787 -5.8787 -4.0772 -4.0772 -3.8145 -3.8145 -1.5782 -1.5782 -1.1703 -1.1703 -0.2152 -0.2152 0.2685 0.2685 0.8167 0.8167 2.8389 2.8389 3.8760 3.8760 4.4734 4.4734 4.7471 4.7471 4.9357 4.9357 5.1311 5.1311 8.7048 8.7048 9.9790 9.9790 10.9772 10.9772 12.3102 12.3102 k = 0.5691 0.1778-0.8453 ( 3436 PWs) bands (ev): -19.2045 -19.2045 -11.0225 -11.0225 -10.6271 -10.6271 -5.8800 -5.8800 -4.0785 -4.0785 -3.8193 -3.8193 -1.5718 -1.5718 -1.1695 -1.1695 -0.2080 -0.2080 0.2705 0.2705 0.8168 0.8168 2.8384 2.8384 3.8605 3.8605 4.4432 4.4432 4.7000 4.7000 4.9713 4.9713 5.1765 5.1765 8.6965 8.6965 9.9955 9.9955 10.9766 10.9766 12.3293 12.3293 k = 0.5864 0.1832-0.8346 ( 3436 PWs) bands (ev): -19.2046 -19.2046 -11.0319 -11.0319 -10.6156 -10.6156 -5.8816 -5.8816 -4.0800 -4.0800 -3.8253 -3.8253 -1.5638 -1.5638 -1.1685 -1.1685 -0.1989 -0.1989 0.2729 0.2729 0.8169 0.8169 2.8378 2.8378 3.8410 3.8410 4.4102 4.4102 4.6518 4.6518 5.0102 5.0102 5.2234 5.2234 8.6866 8.6866 10.0159 10.0159 10.9757 10.9757 12.3535 12.3535 k = 0.6036 0.1886-0.8239 ( 3442 PWs) bands (ev): -19.2048 -19.2048 -11.0425 -11.0425 -10.6025 -10.6025 -5.8835 -5.8835 -4.0820 -4.0820 -3.8323 -3.8323 -1.5545 -1.5545 -1.1674 -1.1674 -0.1880 -0.1880 0.2759 0.2759 0.8170 0.8170 2.8370 2.8370 3.8177 3.8177 4.3760 4.3760 4.6034 4.6034 5.0510 5.0510 5.2705 5.2705 8.6755 8.6755 10.0398 10.0398 10.9747 10.9747 12.3822 12.3822 k = 0.6209 0.1940-0.8133 ( 3444 PWs) bands (ev): -19.2050 -19.2050 -11.0538 -11.0538 -10.5882 -10.5882 -5.8858 -5.8858 -4.0843 -4.0843 -3.8400 -3.8400 -1.5438 -1.5438 -1.1660 -1.1660 -0.1753 -0.1753 0.2793 0.2793 0.8172 0.8172 2.8361 2.8361 3.7911 3.7911 4.3414 4.3414 4.5555 4.5555 5.0927 5.0927 5.3170 5.3170 8.6638 8.6638 10.0665 10.0665 10.9735 10.9735 12.4150 12.4150 k = 0.6382 0.1994-0.8026 ( 3444 PWs) bands (ev): -19.2053 -19.2053 -11.0657 -11.0657 -10.5730 -10.5730 -5.8883 -5.8883 -4.0870 -4.0870 -3.8484 -3.8484 -1.5321 -1.5321 -1.1645 -1.1645 -0.1612 -0.1612 0.2831 0.2831 0.8173 0.8173 2.8351 2.8351 3.7616 3.7616 4.3069 4.3069 4.5086 4.5086 5.1344 5.1344 5.3624 5.3624 8.6520 8.6520 10.0955 10.0955 10.9721 10.9721 12.4511 12.4511 k = 0.6555 0.2048-0.7919 ( 3439 PWs) bands (ev): -19.2056 -19.2056 -11.0778 -11.0778 -10.5574 -10.5574 -5.8910 -5.8910 -4.0901 -4.0901 -3.8571 -3.8571 -1.5196 -1.5196 -1.1629 -1.1629 -0.1456 -0.1456 0.2874 0.2874 0.8175 0.8175 2.8340 2.8340 3.7297 3.7297 4.2730 4.2730 4.4631 4.4631 5.1756 5.1756 5.4063 5.4063 8.6404 8.6404 10.1262 10.1262 10.9707 10.9707 12.4898 12.4898 k = 0.6555 0.2048-0.7919 ( 3439 PWs) bands (ev): -19.2056 -19.2056 -11.0778 -11.0778 -10.5574 -10.5574 -5.8910 -5.8910 -4.0901 -4.0901 -3.8571 -3.8571 -1.5196 -1.5196 -1.1629 -1.1629 -0.1456 -0.1456 0.2874 0.2874 0.8175 0.8175 2.8340 2.8340 3.7297 3.7297 4.2730 4.2730 4.4631 4.4631 5.1756 5.1756 5.4063 5.4063 8.6404 8.6404 10.1262 10.1262 10.9707 10.9707 12.4898 12.4898 k = 0.6518 0.2037-0.7708 ( 3443 PWs) bands (ev): -19.2067 -19.2067 -11.0772 -11.0772 -10.5565 -10.5565 -5.8885 -5.8885 -4.0850 -4.0850 -3.8563 -3.8563 -1.5200 -1.5200 -1.1630 -1.1630 -0.1464 -0.1464 0.2880 0.2880 0.8167 0.8167 2.8152 2.8152 3.7225 3.7225 4.2969 4.2969 4.4508 4.4508 5.1632 5.1632 5.4188 5.4188 8.6392 8.6392 10.1606 10.1606 10.9748 10.9748 12.4705 12.4705 k = 0.6481 0.2025-0.7496 ( 3443 PWs) bands (ev): -19.2081 -19.2081 -11.0765 -11.0765 -10.5552 -10.5552 -5.8855 -5.8855 -4.0791 -4.0791 -3.8551 -3.8551 -1.5202 -1.5202 -1.1631 -1.1631 -0.1470 -0.1470 0.2890 0.2890 0.8156 0.8156 2.7922 2.7922 3.7139 3.7139 4.3197 4.3197 4.4402 4.4402 5.1511 5.1511 5.4309 5.4309 8.6396 8.6396 10.2016 10.2016 10.9804 10.9804 12.4477 12.4477 k = 0.6443 0.2013-0.7285 ( 3451 PWs) bands (ev): -19.2099 -19.2099 -11.0758 -11.0758 -10.5533 -10.5533 -5.8821 -5.8821 -4.0725 -4.0725 -3.8533 -3.8533 -1.5202 -1.5202 -1.1632 -1.1632 -0.1474 -0.1474 0.2902 0.2902 0.8144 0.8144 2.7655 2.7655 3.7038 3.7038 4.3389 4.3389 4.4332 4.4332 5.1394 5.1394 5.4427 5.4427 8.6417 8.6417 10.2490 10.2490 10.9875 10.9875 12.4213 12.4213 k = 0.6406 0.2002-0.7073 ( 3453 PWs) bands (ev): -19.2119 -19.2119 -11.0751 -11.0751 -10.5509 -10.5509 -5.8782 -5.8782 -4.0652 -4.0652 -3.8510 -3.8510 -1.5201 -1.5201 -1.1633 -1.1633 -0.1476 -0.1476 0.2916 0.2916 0.8129 0.8129 2.7355 2.7355 3.6923 3.6923 4.3506 4.3506 4.4334 4.4334 5.1286 5.1286 5.4542 5.4542 8.6459 8.6459 10.3024 10.3024 10.9962 10.9962 12.3915 12.3915 k = 0.6369 0.1990-0.6862 ( 3452 PWs) bands (ev): -19.2142 -19.2142 -11.0745 -11.0745 -10.5480 -10.5480 -5.8739 -5.8739 -4.0572 -4.0572 -3.8483 -3.8483 -1.5198 -1.5198 -1.1633 -1.1633 -0.1475 -0.1475 0.2932 0.2932 0.8112 0.8112 2.7025 2.7025 3.6792 3.6792 4.3518 4.3518 4.4431 4.4431 5.1187 5.1187 5.4652 5.4652 8.6522 8.6522 10.3617 10.3617 11.0064 11.0064 12.3584 12.3584 k = 0.6332 0.1979-0.6650 ( 3448 PWs) bands (ev): -19.2168 -19.2168 -11.0740 -11.0740 -10.5444 -10.5444 -5.8693 -5.8693 -4.0485 -4.0485 -3.8451 -3.8451 -1.5193 -1.5193 -1.1634 -1.1634 -0.1471 -0.1471 0.2951 0.2951 0.8093 0.8093 2.6670 2.6670 3.6647 3.6647 4.3450 4.3450 4.4593 4.4593 5.1099 5.1099 5.4760 5.4760 8.6607 8.6607 10.4263 10.4263 11.0182 11.0182 12.3220 12.3220 k = 0.6295 0.1967-0.6439 ( 3452 PWs) bands (ev): -19.2196 -19.2196 -11.0736 -11.0736 -10.5403 -10.5403 -5.8643 -5.8643 -4.0392 -4.0392 -3.8414 -3.8414 -1.5186 -1.5186 -1.1634 -1.1634 -0.1465 -0.1465 0.2972 0.2972 0.8073 0.8073 2.6295 2.6295 3.6488 3.6488 4.3340 4.3340 4.4775 4.4775 5.1027 5.1027 5.4863 5.4863 8.6716 8.6716 10.4962 10.4962 11.0316 11.0316 12.2825 12.2825 k = 0.6258 0.1956-0.6228 ( 3454 PWs) bands (ev): -19.2227 -19.2227 -11.0733 -11.0733 -10.5355 -10.5355 -5.8589 -5.8589 -4.0294 -4.0294 -3.8372 -3.8372 -1.5176 -1.5176 -1.1634 -1.1634 -0.1456 -0.1456 0.2996 0.2996 0.8051 0.8051 2.5901 2.5901 3.6317 3.6317 4.3209 4.3209 4.4949 4.4949 5.0974 5.0974 5.4964 5.4964 8.6850 8.6850 10.5707 10.5707 11.0465 11.0465 12.2402 12.2402 k = 0.6221 0.1944-0.6016 ( 3448 PWs) bands (ev): -19.2260 -19.2260 -11.0733 -11.0733 -10.5302 -10.5302 -5.8532 -5.8532 -4.0190 -4.0190 -3.8326 -3.8326 -1.5165 -1.5165 -1.1634 -1.1634 -0.1445 -0.1445 0.3021 0.3021 0.8028 0.8028 2.5494 2.5494 3.6133 3.6133 4.3066 4.3066 4.5100 4.5100 5.0942 5.0942 5.5062 5.5062 8.7007 8.7007 10.6496 10.6496 11.0631 11.0631 12.1953 12.1953 k = 0.6184 0.1932-0.5805 ( 3448 PWs) bands (ev): -19.2295 -19.2295 -11.0734 -11.0734 -10.5241 -10.5241 -5.8473 -5.8473 -4.0082 -4.0082 -3.8275 -3.8275 -1.5151 -1.5151 -1.1634 -1.1634 -0.1430 -0.1430 0.3047 0.3047 0.8003 0.8003 2.5076 2.5076 3.5939 3.5939 4.2917 4.2917 4.5218 4.5218 5.0936 5.0936 5.5157 5.5157 8.7189 8.7189 10.7322 10.7322 11.0813 11.0813 12.1483 12.1483 k = 0.6147 0.1921-0.5593 ( 3450 PWs) bands (ev): -19.2333 -19.2333 -11.0738 -11.0738 -10.5175 -10.5175 -5.8411 -5.8411 -3.9971 -3.9971 -3.8221 -3.8221 -1.5135 -1.5135 -1.1634 -1.1634 -0.1413 -0.1413 0.3076 0.3076 0.7978 0.7978 2.4650 2.4650 3.5735 3.5735 4.2762 4.2762 4.5295 4.5295 5.0960 5.0960 5.5250 5.5250 8.7395 8.7395 10.8181 10.8181 11.1012 11.1012 12.0995 12.0995 k = 0.6110 0.1909-0.5382 ( 3450 PWs) bands (ev): -19.2371 -19.2371 -11.0745 -11.0745 -10.5103 -10.5103 -5.8347 -5.8347 -3.9855 -3.9855 -3.8162 -3.8162 -1.5116 -1.5116 -1.1635 -1.1635 -0.1393 -0.1393 0.3106 0.3106 0.7951 0.7951 2.4219 2.4219 3.5522 3.5522 4.2603 4.2603 4.5326 4.5326 5.1014 5.1014 5.5341 5.5341 8.7625 8.7625 10.9061 10.9061 11.1230 11.1230 12.0497 12.0497 k = 0.6073 0.1898-0.5171 ( 3454 PWs) bands (ev): -19.2412 -19.2412 -11.0753 -11.0753 -10.5026 -10.5026 -5.8281 -5.8281 -3.9738 -3.9738 -3.8099 -3.8099 -1.5095 -1.5095 -1.1635 -1.1635 -0.1370 -0.1370 0.3137 0.3137 0.7924 0.7924 2.3785 2.3785 3.5303 3.5303 4.2440 4.2440 4.5310 4.5310 5.1101 5.1101 5.5430 5.5430 8.7875 8.7875 10.9945 10.9945 11.1473 11.1473 11.9997 11.9997 k = 0.6036 0.1886-0.4959 ( 3461 PWs) bands (ev): -19.2454 -19.2454 -11.0765 -11.0765 -10.4943 -10.4943 -5.8214 -5.8214 -3.9618 -3.9618 -3.8032 -3.8032 -1.5072 -1.5072 -1.1635 -1.1635 -0.1345 -0.1345 0.3170 0.3170 0.7896 0.7896 2.3352 2.3352 3.5076 3.5076 4.2276 4.2276 4.5246 4.5246 5.1220 5.1220 5.5517 5.5517 8.8147 8.8147 11.0789 11.0789 11.1773 11.1773 11.9509 11.9509 k = 0.5999 0.1875-0.4748 ( 3461 PWs) bands (ev): -19.2496 -19.2496 -11.0778 -11.0778 -10.4855 -10.4855 -5.8145 -5.8145 -3.9496 -3.9496 -3.7962 -3.7962 -1.5046 -1.5046 -1.1635 -1.1635 -0.1317 -0.1317 0.3204 0.3204 0.7867 0.7867 2.2922 2.2922 3.4845 3.4845 4.2109 4.2109 4.5136 4.5136 5.1367 5.1367 5.5603 5.5603 8.8436 8.8436 11.1453 11.1453 11.2244 11.2244 11.9054 11.9054 k = 0.5962 0.1863-0.4536 ( 3462 PWs) bands (ev): -19.2540 -19.2540 -11.0794 -11.0794 -10.4762 -10.4762 -5.8076 -5.8076 -3.9374 -3.9374 -3.7888 -3.7888 -1.5019 -1.5019 -1.1635 -1.1635 -0.1287 -0.1287 0.3238 0.3238 0.7838 0.7838 2.2496 2.2496 3.4609 3.4609 4.1940 4.1940 4.4983 4.4983 5.1541 5.1541 5.5688 5.5688 8.8743 8.8743 11.1831 11.1831 11.2956 11.2956 11.8667 11.8667 k = 0.5925 0.1851-0.4325 ( 3451 PWs) bands (ev): -19.2584 -19.2584 -11.0812 -11.0812 -10.4666 -10.4666 -5.8006 -5.8006 -3.9252 -3.9252 -3.7811 -3.7811 -1.4989 -1.4989 -1.1636 -1.1636 -0.1254 -0.1254 0.3274 0.3274 0.7809 0.7809 2.2076 2.2076 3.4370 3.4370 4.1771 4.1771 4.4792 4.4792 5.1738 5.1738 5.5772 5.5772 8.9063 8.9063 11.2060 11.2060 11.3712 11.3712 11.8404 11.8404 k = 0.5888 0.1840-0.4113 ( 3447 PWs) bands (ev): -19.2629 -19.2629 -11.0832 -11.0832 -10.4566 -10.4566 -5.7935 -5.7935 -3.9131 -3.9131 -3.7731 -3.7731 -1.4957 -1.4957 -1.1636 -1.1636 -0.1219 -0.1219 0.3310 0.3310 0.7781 0.7781 2.1665 2.1665 3.4128 3.4128 4.1600 4.1600 4.4567 4.4567 5.1952 5.1952 5.5856 5.5856 8.9396 8.9396 11.2197 11.2197 11.4366 11.4366 11.8348 11.8348 k = 0.5851 0.1828-0.3902 ( 3449 PWs) bands (ev): -19.2674 -19.2674 -11.0854 -11.0854 -10.4463 -10.4463 -5.7865 -5.7865 -3.9011 -3.9011 -3.7649 -3.7649 -1.4923 -1.4923 -1.1637 -1.1637 -0.1183 -0.1183 0.3346 0.3346 0.7752 0.7752 2.1264 2.1264 3.3885 3.3885 4.1429 4.1429 4.4314 4.4314 5.2181 5.2181 5.5939 5.5939 8.9737 8.9737 11.2228 11.2228 11.4849 11.4849 11.8573 11.8573 k = 0.5814 0.1817-0.3691 ( 3454 PWs) bands (ev): -19.2719 -19.2719 -11.0878 -11.0878 -10.4359 -10.4359 -5.7795 -5.7795 -3.8893 -3.8893 -3.7563 -3.7563 -1.4887 -1.4887 -1.1638 -1.1638 -0.1144 -0.1144 0.3383 0.3383 0.7723 0.7723 2.0875 2.0875 3.3641 3.3641 4.1259 4.1259 4.4038 4.4038 5.2420 5.2420 5.6021 5.6021 9.0085 9.0085 11.2125 11.2125 11.5186 11.5186 11.9073 11.9073 k = 0.5777 0.1805-0.3479 ( 3456 PWs) bands (ev): -19.2764 -19.2764 -11.0903 -11.0903 -10.4252 -10.4252 -5.7726 -5.7726 -3.8778 -3.8778 -3.7476 -3.7476 -1.4851 -1.4851 -1.1639 -1.1639 -0.1104 -0.1104 0.3420 0.3420 0.7695 0.7695 2.0499 2.0499 3.3398 3.3398 4.1089 4.1089 4.3742 4.3742 5.2667 5.2667 5.6104 5.6104 9.0438 9.0438 11.1878 11.1878 11.5471 11.5471 11.9747 11.9747 k = 0.5740 0.1794-0.3268 ( 3452 PWs) bands (ev): -19.2809 -19.2809 -11.0928 -11.0928 -10.4145 -10.4145 -5.7657 -5.7657 -3.8666 -3.8666 -3.7386 -3.7386 -1.4812 -1.4812 -1.1640 -1.1640 -0.1063 -0.1063 0.3457 0.3457 0.7667 0.7667 2.0137 2.0137 3.3156 3.3156 4.0920 4.0920 4.3432 4.3432 5.2917 5.2917 5.6187 5.6187 9.0793 9.0793 11.1506 11.1506 11.5776 11.5776 12.0487 12.0487 k = 0.5703 0.1782-0.3056 ( 3459 PWs) bands (ev): -19.2853 -19.2853 -11.0955 -11.0955 -10.4038 -10.4038 -5.7590 -5.7590 -3.8557 -3.8557 -3.7296 -3.7296 -1.4773 -1.4773 -1.1642 -1.1642 -0.1021 -0.1021 0.3493 0.3493 0.7640 0.7640 1.9790 1.9790 3.2916 3.2916 4.0754 4.0754 4.3112 4.3112 5.3170 5.3170 5.6269 5.6269 9.1147 9.1147 11.1043 11.1043 11.6123 11.6123 12.1210 12.1210 k = 0.5666 0.1771-0.2845 ( 3451 PWs) bands (ev): -19.2896 -19.2896 -11.0982 -11.0982 -10.3931 -10.3931 -5.7525 -5.7525 -3.8453 -3.8453 -3.7204 -3.7204 -1.4734 -1.4734 -1.1643 -1.1643 -0.0978 -0.0978 0.3530 0.3530 0.7614 0.7614 1.9459 1.9459 3.2679 3.2679 4.0589 4.0589 4.2785 4.2785 5.3422 5.3422 5.6353 5.6353 9.1499 9.1499 11.0519 11.0519 11.6514 11.6514 12.1857 12.1857 k = 0.5629 0.1759-0.2633 ( 3457 PWs) bands (ev): -19.2938 -19.2938 -11.1010 -11.1010 -10.3826 -10.3826 -5.7461 -5.7461 -3.8353 -3.8353 -3.7113 -3.7113 -1.4693 -1.4693 -1.1645 -1.1645 -0.0935 -0.0935 0.3565 0.3565 0.7588 0.7588 1.9145 1.9145 3.2447 3.2447 4.0428 4.0428 4.2455 4.2455 5.3670 5.3670 5.6436 5.6436 9.1845 9.1845 10.9960 10.9960 11.6942 11.6942 12.2390 12.2390 k = 0.5592 0.1747-0.2422 ( 3454 PWs) bands (ev): -19.2978 -19.2978 -11.1038 -11.1038 -10.3722 -10.3722 -5.7400 -5.7400 -3.8258 -3.8258 -3.7021 -3.7021 -1.4653 -1.4653 -1.1646 -1.1646 -0.0891 -0.0891 0.3600 0.3600 0.7563 0.7563 1.8849 1.8849 3.2219 3.2219 4.0270 4.0270 4.2126 4.2126 5.3913 5.3913 5.6521 5.6521 9.2184 9.2184 10.9383 10.9383 11.7400 11.7400 12.2789 12.2789 k = 0.5555 0.1736-0.2211 ( 3454 PWs) bands (ev): -19.3017 -19.3017 -11.1065 -11.1065 -10.3621 -10.3621 -5.7341 -5.7341 -3.8168 -3.8168 -3.6931 -3.6931 -1.4613 -1.4613 -1.1648 -1.1648 -0.0848 -0.0848 0.3634 0.3634 0.7539 0.7539 1.8571 1.8571 3.1998 3.1998 4.0117 4.0117 4.1801 4.1801 5.4149 5.4149 5.6606 5.6606 9.2514 9.2514 10.8801 10.8801 11.7882 11.7882 12.3058 12.3058 k = 0.5518 0.1724-0.1999 ( 3456 PWs) bands (ev): -19.3055 -19.3055 -11.1092 -11.1092 -10.3523 -10.3523 -5.7284 -5.7284 -3.8083 -3.8083 -3.6843 -3.6843 -1.4574 -1.4574 -1.1650 -1.1650 -0.0806 -0.0806 0.3667 0.3667 0.7517 0.7517 1.8311 1.8311 3.1784 3.1784 3.9968 3.9968 4.1483 4.1483 5.4374 5.4374 5.6693 5.6693 9.2833 9.2833 10.8225 10.8225 11.8381 11.8381 12.3217 12.3217 k = 0.5481 0.1713-0.1788 ( 3461 PWs) bands (ev): -19.3091 -19.3091 -11.1118 -11.1118 -10.3429 -10.3429 -5.7231 -5.7231 -3.8004 -3.8004 -3.6757 -3.6757 -1.4535 -1.4535 -1.1652 -1.1652 -0.0764 -0.0764 0.3699 0.3699 0.7495 0.7495 1.8071 1.8071 3.1578 3.1578 3.9824 3.9824 4.1175 4.1175 5.4588 5.4588 5.6780 5.6780 9.3138 9.3138 10.7662 10.7662 11.8891 11.8891 12.3291 12.3291 k = 0.5444 0.1701-0.1576 ( 3459 PWs) bands (ev): -19.3125 -19.3125 -11.1143 -11.1143 -10.3340 -10.3340 -5.7180 -5.7180 -3.7930 -3.7930 -3.6675 -3.6675 -1.4498 -1.4498 -1.1654 -1.1654 -0.0724 -0.0724 0.3729 0.3729 0.7474 0.7474 1.7849 1.7849 3.1382 3.1382 3.9686 3.9686 4.0881 4.0881 5.4789 5.4789 5.6868 5.6868 9.3429 9.3429 10.7118 10.7118 11.9408 11.9408 12.3305 12.3305 k = 0.5407 0.1690-0.1365 ( 3459 PWs) bands (ev): -19.3157 -19.3157 -11.1166 -11.1166 -10.3255 -10.3255 -5.7133 -5.7133 -3.7861 -3.7861 -3.6596 -3.6596 -1.4462 -1.4462 -1.1656 -1.1656 -0.0685 -0.0685 0.3758 0.3758 0.7455 0.7455 1.7646 1.7646 3.1195 3.1195 3.9554 3.9554 4.0603 4.0603 5.4974 5.4974 5.6957 5.6957 9.3703 9.3703 10.6600 10.6600 11.9925 11.9925 12.3278 12.3278 k = 0.5370 0.1678-0.1153 ( 3461 PWs) bands (ev): -19.3186 -19.3186 -11.1189 -11.1189 -10.3176 -10.3176 -5.7089 -5.7089 -3.7799 -3.7799 -3.6521 -3.6521 -1.4428 -1.4428 -1.1657 -1.1657 -0.0649 -0.0649 0.3784 0.3784 0.7437 0.7437 1.7462 1.7462 3.1021 3.1021 3.9428 3.9428 4.0344 4.0344 5.5144 5.5144 5.7046 5.7046 9.3959 9.3959 10.6111 10.6111 12.0435 12.0435 12.3227 12.3227 k = 0.5333 0.1666-0.0942 ( 3462 PWs) bands (ev): -19.3213 -19.3213 -11.1210 -11.1210 -10.3103 -10.3103 -5.7049 -5.7049 -3.7742 -3.7742 -3.6452 -3.6452 -1.4396 -1.4396 -1.1659 -1.1659 -0.0614 -0.0614 0.3809 0.3809 0.7421 0.7421 1.7297 1.7297 3.0858 3.0858 3.9307 3.9307 4.0107 4.0107 5.5296 5.5296 5.7133 5.7133 9.4196 9.4196 10.5655 10.5655 12.0931 12.0931 12.3163 12.3163 k = 0.5296 0.1655-0.0731 ( 3462 PWs) bands (ev): -19.3238 -19.3238 -11.1229 -11.1229 -10.3037 -10.3037 -5.7012 -5.7012 -3.7691 -3.7691 -3.6389 -3.6389 -1.4367 -1.4367 -1.1661 -1.1661 -0.0583 -0.0583 0.3832 0.3832 0.7406 0.7406 1.7150 1.7150 3.0710 3.0710 3.9193 3.9193 3.9895 3.9895 5.5430 5.5430 5.7219 5.7219 9.4411 9.4411 10.5238 10.5238 12.1402 12.1402 12.3096 12.3096 k = 0.5259 0.1643-0.0519 ( 3460 PWs) bands (ev): -19.3260 -19.3260 -11.1246 -11.1246 -10.2977 -10.2977 -5.6980 -5.6980 -3.7645 -3.7645 -3.6332 -3.6332 -1.4340 -1.4340 -1.1662 -1.1662 -0.0554 -0.0554 0.3853 0.3853 0.7392 0.7392 1.7022 1.7022 3.0575 3.0575 3.9085 3.9085 3.9710 3.9710 5.5547 5.5547 5.7301 5.7301 9.4605 9.4605 10.4861 10.4861 12.1836 12.1836 12.3037 12.3037 k = 0.5222 0.1632-0.0308 ( 3456 PWs) bands (ev): -19.3279 -19.3279 -11.1261 -11.1261 -10.2924 -10.2924 -5.6951 -5.6951 -3.7606 -3.7606 -3.6281 -3.6281 -1.4317 -1.4317 -1.1664 -1.1664 -0.0528 -0.0528 0.3871 0.3871 0.7381 0.7381 1.6912 1.6912 3.0457 3.0457 3.8983 3.8983 3.9552 3.9552 5.5647 5.5647 5.7377 5.7377 9.4775 9.4775 10.4528 10.4528 12.2212 12.2212 12.3004 12.3004 k = 0.5185 0.1620-0.0096 ( 3458 PWs) bands (ev): -19.3295 -19.3295 -11.1275 -11.1275 -10.2879 -10.2879 -5.6927 -5.6927 -3.7573 -3.7573 -3.6238 -3.6238 -1.4297 -1.4297 -1.1665 -1.1665 -0.0506 -0.0506 0.3886 0.3886 0.7370 0.7370 1.6819 1.6819 3.0355 3.0355 3.8889 3.8889 3.9424 3.9424 5.5729 5.5729 5.7446 5.7446 9.4921 9.4921 10.4242 10.4242 12.2480 12.2480 12.3039 12.3039 k = 0.5148 0.1609 0.0115 ( 3455 PWs) bands (ev): -19.3309 -19.3309 -11.1285 -11.1285 -10.2842 -10.2842 -5.6907 -5.6907 -3.7545 -3.7545 -3.6202 -3.6202 -1.4280 -1.4280 -1.1666 -1.1666 -0.0488 -0.0488 0.3899 0.3899 0.7362 0.7362 1.6744 1.6744 3.0270 3.0270 3.8807 3.8807 3.9322 3.9322 5.5796 5.5796 5.7505 5.7505 9.5041 9.5041 10.4005 10.4005 12.2593 12.2593 12.3184 12.3184 k = 0.5111 0.1597 0.0327 ( 3460 PWs) bands (ev): -19.3320 -19.3320 -11.1294 -11.1294 -10.2813 -10.2813 -5.6892 -5.6892 -3.7524 -3.7524 -3.6173 -3.6173 -1.4266 -1.4266 -1.1666 -1.1666 -0.0474 -0.0474 0.3910 0.3910 0.7356 0.7356 1.6686 1.6686 3.0203 3.0203 3.8738 3.8738 3.9247 3.9247 5.5847 5.5847 5.7553 5.7553 9.5136 9.5136 10.3818 10.3818 12.2610 12.2610 12.3373 12.3373 k = 0.5074 0.1585 0.0538 ( 3460 PWs) bands (ev): -19.3327 -19.3327 -11.1300 -11.1300 -10.2792 -10.2792 -5.6880 -5.6880 -3.7509 -3.7509 -3.6153 -3.6153 -1.4257 -1.4257 -1.1667 -1.1667 -0.0463 -0.0463 0.3917 0.3917 0.7351 0.7351 1.6644 1.6644 3.0155 3.0155 3.8686 3.8686 3.9194 3.9194 5.5882 5.5882 5.7588 5.7588 9.5204 9.5204 10.3684 10.3684 12.2600 12.2600 12.3525 12.3525 k = 0.5037 0.1574 0.0749 ( 3471 PWs) bands (ev): -19.3332 -19.3332 -11.1304 -11.1304 -10.2779 -10.2779 -5.6874 -5.6874 -3.7499 -3.7499 -3.6141 -3.6141 -1.4251 -1.4251 -1.1667 -1.1667 -0.0457 -0.0457 0.3921 0.3921 0.7348 0.7348 1.6619 1.6619 3.0126 3.0126 3.8654 3.8654 3.9164 3.9164 5.5904 5.5904 5.7610 5.7610 9.5244 9.5244 10.3603 10.3603 12.2590 12.2590 12.3601 12.3603 k = 0.5000 0.1562 0.0961 ( 3476 PWs) bands (ev): -19.3333 -19.3333 -11.1305 -11.1305 -10.2775 -10.2775 -5.6871 -5.6871 -3.7496 -3.7496 -3.6136 -3.6136 -1.4249 -1.4249 -1.1668 -1.1668 -0.0455 -0.0455 0.3923 0.3923 0.7347 0.7347 1.6611 1.6611 3.0117 3.0117 3.8644 3.8644 3.9154 3.9154 5.5911 5.5911 5.7617 5.7617 9.5258 9.5258 10.3576 10.3576 12.2586 12.2586 12.3617 12.3617 k = 0.5000-0.7220-0.4440 ( 3424 PWs) bands (ev): -19.2040 -19.2040 -11.2180 -11.2180 -10.3658 -10.3658 -5.9549 -5.9549 -4.2002 -4.2002 -3.9493 -3.9493 -1.3394 -1.3394 -1.1365 -1.1365 0.1305 0.1305 0.3577 0.3577 0.8256 0.8256 3.0230 3.0230 3.2175 3.2175 3.7390 3.7390 4.0734 4.0734 5.6596 5.6596 5.7837 5.7837 8.4876 8.4876 10.4196 10.4196 10.9139 10.9139 12.7886 12.7886 k = 0.5183-0.7128-0.4383 ( 3424 PWs) bands (ev): -19.2040 -19.2040 -11.2174 -11.2174 -10.3666 -10.3666 -5.9545 -5.9545 -4.1995 -4.1995 -3.9490 -3.9490 -1.3402 -1.3402 -1.1367 -1.1367 0.1290 0.1290 0.3573 0.3573 0.8256 0.8256 3.0200 3.0200 3.2220 3.2220 3.7414 3.7414 4.0749 4.0749 5.6578 5.6578 5.7822 5.7822 8.4884 8.4884 10.4179 10.4179 10.9143 10.9143 12.7888 12.7888 k = 0.5366-0.7036-0.4327 ( 3422 PWs) bands (ev): -19.2040 -19.2040 -11.2157 -11.2157 -10.3691 -10.3691 -5.9535 -5.9535 -4.1976 -4.1976 -3.9481 -3.9481 -1.3427 -1.3427 -1.1371 -1.1371 0.1245 0.1245 0.3560 0.3560 0.8254 0.8254 3.0118 3.0118 3.2348 3.2348 3.7486 3.7486 4.0795 4.0795 5.6524 5.6524 5.7776 5.7776 8.4907 8.4907 10.4128 10.4128 10.9155 10.9155 12.7896 12.7896 k = 0.5549-0.6944-0.4270 ( 3418 PWs) bands (ev): -19.2040 -19.2040 -11.2129 -11.2129 -10.3733 -10.3733 -5.9518 -5.9518 -4.1944 -4.1944 -3.9466 -3.9466 -1.3469 -1.3469 -1.1377 -1.1377 0.1171 0.1171 0.3539 0.3539 0.8252 0.8252 3.0001 3.0001 3.2542 3.2542 3.7606 3.7606 4.0870 4.0870 5.6435 5.6435 5.7699 5.7699 8.4945 8.4945 10.4044 10.4044 10.9173 10.9173 12.7908 12.7908 k = 0.5732-0.6852-0.4214 ( 3424 PWs) bands (ev): -19.2040 -19.2040 -11.2090 -11.2090 -10.3791 -10.3791 -5.9495 -5.9495 -4.1901 -4.1901 -3.9445 -3.9445 -1.3526 -1.3526 -1.1386 -1.1386 0.1069 0.1069 0.3511 0.3511 0.8249 0.8249 2.9863 2.9863 3.2784 3.2784 3.7770 3.7770 4.0975 4.0975 5.6309 5.6309 5.7593 5.7593 8.4998 8.4998 10.3929 10.3929 10.9198 10.9198 12.7924 12.7924 k = 0.5914-0.6760-0.4157 ( 3428 PWs) bands (ev): -19.2041 -19.2041 -11.2040 -11.2040 -10.3864 -10.3864 -5.9466 -5.9466 -4.1847 -4.1847 -3.9417 -3.9417 -1.3599 -1.3599 -1.1398 -1.1398 0.0942 0.0942 0.3477 0.3477 0.8245 0.8245 2.9717 2.9717 3.3064 3.3064 3.7978 3.7978 4.1110 4.1110 5.6148 5.6148 5.7459 5.7459 8.5064 8.5064 10.3785 10.3785 10.9229 10.9229 12.7942 12.7942 k = 0.6097-0.6668-0.4101 ( 3431 PWs) bands (ev): -19.2042 -19.2042 -11.1980 -11.1980 -10.3953 -10.3953 -5.9431 -5.9431 -4.1782 -4.1782 -3.9383 -3.9383 -1.3687 -1.3687 -1.1411 -1.1411 0.0791 0.0791 0.3437 0.3437 0.8241 0.8241 2.9570 2.9570 3.3371 3.3371 3.8227 3.8227 4.1272 4.1272 5.5951 5.5951 5.7297 5.7297 8.5143 8.5143 10.3617 10.3617 10.9264 10.9264 12.7960 12.7960 k = 0.6280-0.6576-0.4044 ( 3432 PWs) bands (ev): -19.2042 -19.2042 -11.1909 -11.1909 -10.4055 -10.4055 -5.9392 -5.9392 -4.1710 -4.1710 -3.9342 -3.9342 -1.3788 -1.3788 -1.1426 -1.1426 0.0619 0.0619 0.3392 0.3392 0.8235 0.8235 2.9425 2.9425 3.3700 3.3700 3.8513 3.8513 4.1463 4.1463 5.5719 5.5719 5.7109 5.7109 8.5234 8.5234 10.3427 10.3427 10.9302 10.9302 12.7974 12.7974 k = 0.6463-0.6485-0.3988 ( 3432 PWs) bands (ev): -19.2043 -19.2043 -11.1828 -11.1828 -10.4171 -10.4171 -5.9348 -5.9348 -4.1630 -4.1630 -3.9294 -3.9294 -1.3902 -1.3902 -1.1444 -1.1444 0.0430 0.0430 0.3343 0.3343 0.8230 0.8230 2.9285 2.9285 3.4046 3.4046 3.8834 3.8834 4.1680 4.1680 5.5452 5.5452 5.6896 5.6896 8.5334 8.5334 10.3220 10.3220 10.9343 10.9343 12.7976 12.7976 k = 0.6646-0.6393-0.3931 ( 3432 PWs) bands (ev): -19.2044 -19.2044 -11.1738 -11.1738 -10.4298 -10.4298 -5.9302 -5.9302 -4.1546 -4.1546 -3.9239 -3.9239 -1.4026 -1.4026 -1.1462 -1.1462 0.0227 0.0227 0.3291 0.3291 0.8224 0.8224 2.9152 2.9152 3.4405 3.4405 3.9185 3.9185 4.1923 4.1923 5.5151 5.5151 5.6660 5.6660 8.5443 8.5443 10.2999 10.2999 10.9385 10.9385 12.7954 12.7954 k = 0.6829-0.6301-0.3875 ( 3432 PWs) bands (ev): -19.2045 -19.2045 -11.1639 -11.1639 -10.4437 -10.4437 -5.9253 -5.9253 -4.1458 -4.1458 -3.9177 -3.9177 -1.4160 -1.4160 -1.1482 -1.1482 0.0014 0.0014 0.3237 0.3237 0.8218 0.8218 2.9026 2.9026 3.4774 3.4774 3.9565 3.9565 4.2190 4.2190 5.4818 5.4818 5.6402 5.6402 8.5559 8.5559 10.2769 10.2769 10.9429 10.9429 12.7885 12.7885 k = 0.7012-0.6209-0.3818 ( 3433 PWs) bands (ev): -19.2046 -19.2046 -11.1532 -11.1532 -10.4585 -10.4585 -5.9202 -5.9202 -4.1368 -4.1368 -3.9107 -3.9107 -1.4302 -1.4302 -1.1503 -1.1503 -0.0205 -0.0205 0.3182 0.3182 0.8212 0.8212 2.8908 2.8908 3.5149 3.5149 3.9969 3.9969 4.2481 4.2481 5.4454 5.4454 5.6122 5.6122 8.5679 8.5679 10.2534 10.2534 10.9472 10.9472 12.7731 12.7731 k = 0.7195-0.6117-0.3762 ( 3429 PWs) bands (ev): -19.2048 -19.2048 -11.1418 -11.1418 -10.4741 -10.4741 -5.9151 -5.9151 -4.1280 -4.1280 -3.9030 -3.9030 -1.4450 -1.4450 -1.1525 -1.1525 -0.0427 -0.0427 0.3127 0.3127 0.8205 0.8205 2.8796 2.8796 3.5525 3.5525 4.0394 4.0394 4.2793 4.2793 5.4061 5.4061 5.5822 5.5822 8.5803 8.5803 10.2299 10.2299 10.9514 10.9514 12.7450 12.7450 k = 0.7378-0.6025-0.3705 ( 3431 PWs) bands (ev): -19.2049 -19.2049 -11.1297 -11.1297 -10.4903 -10.4903 -5.9099 -5.9099 -4.1193 -4.1193 -3.8947 -3.8947 -1.4601 -1.4601 -1.1546 -1.1546 -0.0648 -0.0648 0.3072 0.3072 0.8199 0.8199 2.8692 2.8692 3.5900 3.5900 4.0837 4.0837 4.3126 4.3126 5.3641 5.3641 5.5503 5.5503 8.5928 8.5928 10.2068 10.2068 10.9556 10.9556 12.7035 12.7035 k = 0.7560-0.5933-0.3649 ( 3429 PWs) bands (ev): -19.2051 -19.2051 -11.1171 -11.1171 -10.5069 -10.5069 -5.9049 -5.9049 -4.1111 -4.1111 -3.8858 -3.8858 -1.4754 -1.4754 -1.1568 -1.1568 -0.0865 -0.0865 0.3019 0.3019 0.8193 0.8193 2.8595 2.8595 3.6269 3.6269 4.1296 4.1296 4.3478 4.3478 5.3197 5.3197 5.5167 5.5167 8.6053 8.6053 10.1845 10.1845 10.9596 10.9596 12.6526 12.6526 k = 0.7743-0.5841-0.3592 ( 3435 PWs) bands (ev): -19.2052 -19.2052 -11.1042 -11.1042 -10.5238 -10.5238 -5.9000 -5.9000 -4.1034 -4.1034 -3.8764 -3.8764 -1.4906 -1.4906 -1.1589 -1.1589 -0.1074 -0.1074 0.2968 0.2968 0.8187 0.8187 2.8504 2.8504 3.6627 3.6627 4.1766 4.1766 4.3848 4.3848 5.2733 5.2733 5.4814 5.4814 8.6175 8.6175 10.1634 10.1634 10.9635 10.9635 12.5977 12.5977 k = 0.7926-0.5749-0.3536 ( 3439 PWs) bands (ev): -19.2054 -19.2054 -11.0910 -11.0910 -10.5407 -10.5407 -5.8953 -5.8953 -4.0964 -4.0964 -3.8668 -3.8668 -1.5054 -1.5054 -1.1610 -1.1610 -0.1272 -0.1272 0.2919 0.2919 0.8181 0.8181 2.8419 2.8419 3.6971 3.6971 4.2246 4.2246 4.4232 4.4232 5.2251 5.2251 5.4445 5.4445 8.6292 8.6292 10.1439 10.1439 10.9672 10.9672 12.5426 12.5426 k = 0.8109-0.5657-0.3479 ( 3439 PWs) bands (ev): -19.2056 -19.2056 -11.0778 -11.0778 -10.5574 -10.5574 -5.8910 -5.8910 -4.0901 -4.0901 -3.8571 -3.8571 -1.5196 -1.5196 -1.1629 -1.1629 -0.1456 -0.1456 0.2874 0.2874 0.8175 0.8175 2.8340 2.8340 3.7297 3.7297 4.2730 4.2730 4.4631 4.4631 5.1756 5.1756 5.4063 5.4063 8.6404 8.6404 10.1262 10.1262 10.9707 10.9707 12.4898 12.4898 Writing output data file BaHgO2.save init_run : 0.50s CPU 0.68s WALL ( 1 calls) electrons : 247.48s CPU 250.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 247.48s CPU 250.26s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 301 calls) cegterg : 230.96s CPU 233.38s WALL ( 707 calls) Called by sum_band: Called by *egterg: h_psi : 161.63s CPU 163.59s WALL ( 12410 calls) s_psi : 3.72s CPU 3.80s WALL ( 12410 calls) g_psi : 0.23s CPU 0.24s WALL ( 11402 calls) cdiaghg : 59.66s CPU 59.96s WALL ( 11703 calls) cegterg:over : 5.44s CPU 5.43s WALL ( 11402 calls) cegterg:upda : 5.01s CPU 5.23s WALL ( 11402 calls) cegterg:last : 2.45s CPU 2.56s WALL ( 1902 calls) cdiaghg:chol : 3.34s CPU 3.40s WALL ( 11703 calls) cdiaghg:inve : 1.88s CPU 1.88s WALL ( 11703 calls) cdiaghg:para : 3.40s CPU 3.44s WALL ( 23406 calls) Called by h_psi: h_psi:vloc : 152.64s CPU 154.58s WALL ( 12410 calls) h_psi:vnl : 8.74s CPU 8.78s WALL ( 12410 calls) add_vuspsi : 4.37s CPU 4.32s WALL ( 12410 calls) General routines calbec : 4.34s CPU 4.43s WALL ( 12410 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 136.49s CPU 138.08s WALL ( 893456 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.11s CPU 0.22s WALL ( 602 calls) Parallel routines fft_scatter : 33.96s CPU 34.55s WALL ( 893479 calls) PWSCF : 4m20.30s CPU 4m37.61s WALL This run was terminated on: 14: 8:21 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=