Program PWSCF v.5.4.0 starts on 28Mar2017 at 19:42:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Na2WO4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 38 10 2178 1308 190 Max 54 39 11 2180 1334 195 Sum 3853 2749 757 156829 95097 13803 bravais-lattice index = 14 lattice parameter (alat) = 12.1995 a.u. unit-cell volume = 1283.8425 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 374.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.199506 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 238 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0142857 -0.0082479 0.0116642), wk = 0.0042017 k( 3) = ( 0.0285714 -0.0164957 0.0233285), wk = 0.0042017 k( 4) = ( 0.0428571 -0.0247436 0.0349927), wk = 0.0042017 k( 5) = ( 0.0571429 -0.0329914 0.0466569), wk = 0.0042017 k( 6) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0042017 k( 7) = ( 0.0857143 -0.0494872 0.0699854), wk = 0.0042017 k( 8) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0042017 k( 9) = ( 0.1142857 -0.0659829 0.0933139), wk = 0.0042017 k( 10) = ( 0.1285714 -0.0742307 0.1049781), wk = 0.0042017 k( 11) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0042017 k( 12) = ( 0.1571429 -0.0907265 0.1283066), wk = 0.0042017 k( 13) = ( 0.1714286 -0.0989743 0.1399708), wk = 0.0042017 k( 14) = ( 0.1857143 -0.1072222 0.1516351), wk = 0.0042017 k( 15) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0042017 k( 16) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0042017 k( 17) = ( 0.2285714 -0.1319658 0.1866278), wk = 0.0042017 k( 18) = ( 0.2428571 -0.1402136 0.1982920), wk = 0.0042017 k( 19) = ( 0.2571429 -0.1484615 0.2099563), wk = 0.0042017 k( 20) = ( 0.2714286 -0.1567094 0.2216205), wk = 0.0042017 k( 21) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0042017 k( 22) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0042017 k( 23) = ( 0.3142857 -0.1814529 0.2566132), wk = 0.0042017 k( 24) = ( 0.3285714 -0.1897008 0.2682774), wk = 0.0042017 k( 25) = ( 0.3428571 -0.1979487 0.2799417), wk = 0.0042017 k( 26) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0042017 k( 27) = ( 0.3714286 -0.2144444 0.3032702), wk = 0.0042017 k( 28) = ( 0.3857143 -0.2226922 0.3149344), wk = 0.0042017 k( 29) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0042017 k( 30) = ( 0.4142857 -0.2391880 0.3382629), wk = 0.0042017 k( 31) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0042017 k( 32) = ( 0.4428571 -0.2556837 0.3615913), wk = 0.0042017 k( 33) = ( 0.4571429 -0.2639316 0.3732556), wk = 0.0042017 k( 34) = ( 0.4714286 -0.2721794 0.3849198), wk = 0.0042017 k( 35) = ( 0.4857143 -0.2804273 0.3965841), wk = 0.0042017 k( 36) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0042017 k( 37) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0042017 k( 38) = ( 0.5000000 -0.2726376 0.4195885), wk = 0.0042017 k( 39) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0042017 k( 40) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0042017 k( 41) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0042017 k( 42) = ( 0.5000000 -0.2084876 0.4649494), wk = 0.0042017 k( 43) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0042017 k( 44) = ( 0.5000000 -0.1764126 0.4876299), wk = 0.0042017 k( 45) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0042017 k( 46) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0042017 k( 47) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0042017 k( 48) = ( 0.5000000 -0.1122625 0.5329908), wk = 0.0042017 k( 49) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0042017 k( 50) = ( 0.5000000 -0.0801875 0.5556713), wk = 0.0042017 k( 51) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0042017 k( 52) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0042017 k( 53) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0042017 k( 54) = ( 0.5000000 -0.0160375 0.6010322), wk = 0.0042017 k( 55) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042017 k( 56) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042017 k( 57) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0042017 k( 58) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0042017 k( 59) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0042017 k( 60) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0042017 k( 61) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0042017 k( 62) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0042017 k( 63) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0042017 k( 64) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0042017 k( 65) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0042017 k( 66) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0042017 k( 67) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0042017 k( 68) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0042017 k( 69) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0042017 k( 70) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0042017 k( 71) = ( 0.3648649 0.2106548 0.5958218), wk = 0.0042017 k( 72) = ( 0.3547297 0.2048033 0.5792712), wk = 0.0042017 k( 73) = ( 0.3445946 0.1989518 0.5627206), wk = 0.0042017 k( 74) = ( 0.3344595 0.1931003 0.5461700), wk = 0.0042017 k( 75) = ( 0.3243243 0.1872487 0.5296194), wk = 0.0042017 k( 76) = ( 0.3141892 0.1813972 0.5130688), wk = 0.0042017 k( 77) = ( 0.3040541 0.1755457 0.4965182), wk = 0.0042017 k( 78) = ( 0.2939189 0.1696942 0.4799676), wk = 0.0042017 k( 79) = ( 0.2837838 0.1638426 0.4634170), wk = 0.0042017 k( 80) = ( 0.2736486 0.1579911 0.4468664), wk = 0.0042017 k( 81) = ( 0.2635135 0.1521396 0.4303158), wk = 0.0042017 k( 82) = ( 0.2533784 0.1462881 0.4137652), wk = 0.0042017 k( 83) = ( 0.2432432 0.1404366 0.3972146), wk = 0.0042017 k( 84) = ( 0.2331081 0.1345850 0.3806639), wk = 0.0042017 k( 85) = ( 0.2229730 0.1287335 0.3641133), wk = 0.0042017 k( 86) = ( 0.2128378 0.1228820 0.3475627), wk = 0.0042017 k( 87) = ( 0.2027027 0.1170305 0.3310121), wk = 0.0042017 k( 88) = ( 0.1925676 0.1111789 0.3144615), wk = 0.0042017 k( 89) = ( 0.1824324 0.1053274 0.2979109), wk = 0.0042017 k( 90) = ( 0.1722973 0.0994759 0.2813603), wk = 0.0042017 k( 91) = ( 0.1621622 0.0936244 0.2648097), wk = 0.0042017 k( 92) = ( 0.1520270 0.0877728 0.2482591), wk = 0.0042017 k( 93) = ( 0.1418919 0.0819213 0.2317085), wk = 0.0042017 k( 94) = ( 0.1317568 0.0760698 0.2151579), wk = 0.0042017 k( 95) = ( 0.1216216 0.0702183 0.1986073), wk = 0.0042017 k( 96) = ( 0.1114865 0.0643668 0.1820567), wk = 0.0042017 k( 97) = ( 0.1013514 0.0585152 0.1655061), wk = 0.0042017 k( 98) = ( 0.0912162 0.0526637 0.1489555), wk = 0.0042017 k( 99) = ( 0.0810811 0.0468122 0.1324048), wk = 0.0042017 k( 100) = ( 0.0709459 0.0409607 0.1158542), wk = 0.0042017 k( 101) = ( 0.0608108 0.0351091 0.0993036), wk = 0.0042017 k( 102) = ( 0.0506757 0.0292576 0.0827530), wk = 0.0042017 k( 103) = ( 0.0405405 0.0234061 0.0662024), wk = 0.0042017 k( 104) = ( 0.0304054 0.0175546 0.0496518), wk = 0.0042017 k( 105) = ( 0.0202703 0.0117030 0.0331012), wk = 0.0042017 k( 106) = ( 0.0101351 0.0058515 0.0165506), wk = 0.0042017 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 109) = ( 0.0166667 0.0096225 0.0068041), wk = 0.0042017 k( 110) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0042017 k( 111) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0042017 k( 112) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0042017 k( 113) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0042017 k( 114) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0042017 k( 115) = ( 0.1166667 0.0673575 0.0476290), wk = 0.0042017 k( 116) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0042017 k( 117) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0042017 k( 118) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0042017 k( 119) = ( 0.1833333 0.1058475 0.0748455), wk = 0.0042017 k( 120) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0042017 k( 121) = ( 0.2166667 0.1250926 0.0884538), wk = 0.0042017 k( 122) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0042017 k( 123) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0042017 k( 124) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0042017 k( 125) = ( 0.2833333 0.1635826 0.1156703), wk = 0.0042017 k( 126) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0042017 k( 127) = ( 0.3166667 0.1828276 0.1292786), wk = 0.0042017 k( 128) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0042017 k( 129) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0042017 k( 130) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0042017 k( 131) = ( 0.3833333 0.2213176 0.1564952), wk = 0.0042017 k( 132) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0042017 k( 133) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0042017 k( 134) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0042017 k( 135) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0042017 k( 136) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0042017 k( 137) = ( 0.4833333 0.2790526 0.1973200), wk = 0.0042017 k( 138) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042017 k( 139) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042017 k( 140) = ( 0.5056818 0.2722731 0.2134025), wk = 0.0042017 k( 141) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0042017 k( 142) = ( 0.5170455 0.2394691 0.2319593), wk = 0.0042017 k( 143) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0042017 k( 144) = ( 0.5284091 0.2066652 0.2505160), wk = 0.0042017 k( 145) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0042017 k( 146) = ( 0.5397727 0.1738612 0.2690727), wk = 0.0042017 k( 147) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0042017 k( 148) = ( 0.5511364 0.1410572 0.2876295), wk = 0.0042017 k( 149) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0042017 k( 150) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0042017 k( 151) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0042017 k( 152) = ( 0.5738636 0.0754492 0.3247430), wk = 0.0042017 k( 153) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0042017 k( 154) = ( 0.5852273 0.0426452 0.3432997), wk = 0.0042017 k( 155) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0042017 k( 156) = ( 0.5965909 0.0098412 0.3618564), wk = 0.0042017 k( 157) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0042017 k( 158) = ( 0.6079545 -0.0229628 0.3804132), wk = 0.0042017 k( 159) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0042017 k( 160) = ( 0.6193182 -0.0557668 0.3989699), wk = 0.0042017 k( 161) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0042017 k( 162) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0042017 k( 163) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0042017 k( 164) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0042017 k( 165) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0042017 k( 166) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0042017 k( 167) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0042017 k( 168) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0042017 k( 169) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0042017 k( 170) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0042017 k( 171) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0042017 k( 172) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0042017 k( 173) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0042017 k( 174) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0042017 k( 175) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042017 k( 176) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042017 k( 177) = ( 0.5000000 0.0115470 0.5960425), wk = 0.0042017 k( 178) = ( 0.5000000 0.0230940 0.5797126), wk = 0.0042017 k( 179) = ( 0.5000000 0.0346410 0.5633826), wk = 0.0042017 k( 180) = ( 0.5000000 0.0461880 0.5470527), wk = 0.0042017 k( 181) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0042017 k( 182) = ( 0.5000000 0.0692820 0.5143928), wk = 0.0042017 k( 183) = ( 0.5000000 0.0808290 0.4980629), wk = 0.0042017 k( 184) = ( 0.5000000 0.0923760 0.4817330), wk = 0.0042017 k( 185) = ( 0.5000000 0.1039230 0.4654031), wk = 0.0042017 k( 186) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0042017 k( 187) = ( 0.5000000 0.1270171 0.4327432), wk = 0.0042017 k( 188) = ( 0.5000000 0.1385641 0.4164133), wk = 0.0042017 k( 189) = ( 0.5000000 0.1501111 0.4000833), wk = 0.0042017 k( 190) = ( 0.5000000 0.1616581 0.3837534), wk = 0.0042017 k( 191) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0042017 k( 192) = ( 0.5000000 0.1847521 0.3510935), wk = 0.0042017 k( 193) = ( 0.5000000 0.1962991 0.3347636), wk = 0.0042017 k( 194) = ( 0.5000000 0.2078461 0.3184337), wk = 0.0042017 k( 195) = ( 0.5000000 0.2193931 0.3021037), wk = 0.0042017 k( 196) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0042017 k( 197) = ( 0.5000000 0.2424871 0.2694439), wk = 0.0042017 k( 198) = ( 0.5000000 0.2540341 0.2531139), wk = 0.0042017 k( 199) = ( 0.5000000 0.2655811 0.2367840), wk = 0.0042017 k( 200) = ( 0.5000000 0.2771281 0.2204541), wk = 0.0042017 k( 201) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042017 k( 202) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042017 k( 203) = ( 0.4943182 0.2853947 0.2226809), wk = 0.0042017 k( 204) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0042017 k( 205) = ( 0.4829545 0.2788339 0.2597944), wk = 0.0042017 k( 206) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0042017 k( 207) = ( 0.4715909 0.2722731 0.2969078), wk = 0.0042017 k( 208) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0042017 k( 209) = ( 0.4602273 0.2657123 0.3340213), wk = 0.0042017 k( 210) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0042017 k( 211) = ( 0.4488636 0.2591515 0.3711348), wk = 0.0042017 k( 212) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0042017 k( 213) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0042017 k( 214) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0042017 k( 215) = ( 0.4261364 0.2460299 0.4453618), wk = 0.0042017 k( 216) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0042017 k( 217) = ( 0.4147727 0.2394691 0.4824753), wk = 0.0042017 k( 218) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0042017 k( 219) = ( 0.4034091 0.2329083 0.5195887), wk = 0.0042017 k( 220) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0042017 k( 221) = ( 0.3920455 0.2263475 0.5567022), wk = 0.0042017 k( 222) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0042017 k( 223) = ( 0.3806818 0.2197868 0.5938157), wk = 0.0042017 k( 224) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0042017 k( 225) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0042017 k( 226) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0042017 k( 227) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0042017 k( 228) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0042017 k( 229) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0042017 k( 230) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0042017 k( 231) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0042017 k( 232) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0042017 k( 233) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0042017 k( 234) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0042017 k( 235) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0042017 k( 236) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0042017 k( 237) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0042017 k( 238) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0042017 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0142857 0.0000000 0.0142857), wk = 0.0042017 k( 3) = ( 0.0285714 -0.0000000 0.0285714), wk = 0.0042017 k( 4) = ( 0.0428571 0.0000000 0.0428571), wk = 0.0042017 k( 5) = ( 0.0571429 -0.0000000 0.0571429), wk = 0.0042017 k( 6) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0042017 k( 7) = ( 0.0857143 0.0000000 0.0857143), wk = 0.0042017 k( 8) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0042017 k( 9) = ( 0.1142857 -0.0000000 0.1142857), wk = 0.0042017 k( 10) = ( 0.1285714 0.0000000 0.1285714), wk = 0.0042017 k( 11) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0042017 k( 12) = ( 0.1571429 -0.0000000 0.1571429), wk = 0.0042017 k( 13) = ( 0.1714286 0.0000000 0.1714286), wk = 0.0042017 k( 14) = ( 0.1857143 0.0000000 0.1857143), wk = 0.0042017 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0042017 k( 16) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0042017 k( 17) = ( 0.2285714 0.0000000 0.2285714), wk = 0.0042017 k( 18) = ( 0.2428571 0.0000000 0.2428571), wk = 0.0042017 k( 19) = ( 0.2571429 0.0000000 0.2571429), wk = 0.0042017 k( 20) = ( 0.2714286 0.0000000 0.2714286), wk = 0.0042017 k( 21) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0042017 k( 22) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0042017 k( 23) = ( 0.3142857 -0.0000000 0.3142857), wk = 0.0042017 k( 24) = ( 0.3285714 0.0000000 0.3285714), wk = 0.0042017 k( 25) = ( 0.3428571 0.0000000 0.3428571), wk = 0.0042017 k( 26) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0042017 k( 27) = ( 0.3714286 0.0000000 0.3714286), wk = 0.0042017 k( 28) = ( 0.3857143 0.0000000 0.3857143), wk = 0.0042017 k( 29) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0042017 k( 30) = ( 0.4142857 0.0000000 0.4142857), wk = 0.0042017 k( 31) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0042017 k( 32) = ( 0.4428571 0.0000000 0.4428571), wk = 0.0042017 k( 33) = ( 0.4571429 0.0000000 0.4571429), wk = 0.0042017 k( 34) = ( 0.4714286 -0.0000000 0.4714286), wk = 0.0042017 k( 35) = ( 0.4857143 0.0000000 0.4857143), wk = 0.0042017 k( 36) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042017 k( 37) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042017 k( 38) = ( 0.5000000 0.0138889 0.5138889), wk = 0.0042017 k( 39) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0042017 k( 40) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0042017 k( 41) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0042017 k( 42) = ( 0.5000000 0.0694444 0.5694444), wk = 0.0042017 k( 43) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0042017 k( 44) = ( 0.5000000 0.0972222 0.5972222), wk = 0.0042017 k( 45) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0042017 k( 46) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0042017 k( 47) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0042017 k( 48) = ( 0.5000000 0.1527778 0.6527778), wk = 0.0042017 k( 49) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0042017 k( 50) = ( 0.5000000 0.1805556 0.6805556), wk = 0.0042017 k( 51) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0042017 k( 52) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0042017 k( 53) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0042017 k( 54) = ( 0.5000000 0.2361111 0.7361111), wk = 0.0042017 k( 55) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042017 k( 56) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042017 k( 57) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0042017 k( 58) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0042017 k( 59) = ( 0.4711538 0.2788462 0.7500000), wk = 0.0042017 k( 60) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0042017 k( 61) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0042017 k( 62) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0042017 k( 63) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0042017 k( 64) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0042017 k( 65) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0042017 k( 66) = ( 0.4038462 0.3461538 0.7500000), wk = 0.0042017 k( 67) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0042017 k( 68) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0042017 k( 69) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0042017 k( 70) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0042017 k( 71) = ( 0.3648649 0.3648649 0.7297297), wk = 0.0042017 k( 72) = ( 0.3547297 0.3547297 0.7094595), wk = 0.0042017 k( 73) = ( 0.3445946 0.3445946 0.6891892), wk = 0.0042017 k( 74) = ( 0.3344595 0.3344595 0.6689189), wk = 0.0042017 k( 75) = ( 0.3243243 0.3243243 0.6486487), wk = 0.0042017 k( 76) = ( 0.3141892 0.3141892 0.6283784), wk = 0.0042017 k( 77) = ( 0.3040541 0.3040541 0.6081081), wk = 0.0042017 k( 78) = ( 0.2939189 0.2939189 0.5878378), wk = 0.0042017 k( 79) = ( 0.2837838 0.2837838 0.5675676), wk = 0.0042017 k( 80) = ( 0.2736486 0.2736486 0.5472973), wk = 0.0042017 k( 81) = ( 0.2635135 0.2635135 0.5270270), wk = 0.0042017 k( 82) = ( 0.2533784 0.2533784 0.5067568), wk = 0.0042017 k( 83) = ( 0.2432432 0.2432432 0.4864865), wk = 0.0042017 k( 84) = ( 0.2331081 0.2331081 0.4662162), wk = 0.0042017 k( 85) = ( 0.2229730 0.2229730 0.4459460), wk = 0.0042017 k( 86) = ( 0.2128378 0.2128378 0.4256757), wk = 0.0042017 k( 87) = ( 0.2027027 0.2027027 0.4054054), wk = 0.0042017 k( 88) = ( 0.1925676 0.1925676 0.3851351), wk = 0.0042017 k( 89) = ( 0.1824324 0.1824324 0.3648649), wk = 0.0042017 k( 90) = ( 0.1722973 0.1722973 0.3445946), wk = 0.0042017 k( 91) = ( 0.1621622 0.1621622 0.3243243), wk = 0.0042017 k( 92) = ( 0.1520270 0.1520270 0.3040541), wk = 0.0042017 k( 93) = ( 0.1418919 0.1418919 0.2837838), wk = 0.0042017 k( 94) = ( 0.1317568 0.1317568 0.2635135), wk = 0.0042017 k( 95) = ( 0.1216216 0.1216216 0.2432432), wk = 0.0042017 k( 96) = ( 0.1114865 0.1114865 0.2229730), wk = 0.0042017 k( 97) = ( 0.1013514 0.1013514 0.2027027), wk = 0.0042017 k( 98) = ( 0.0912162 0.0912162 0.1824324), wk = 0.0042017 k( 99) = ( 0.0810811 0.0810811 0.1621622), wk = 0.0042017 k( 100) = ( 0.0709459 0.0709460 0.1418919), wk = 0.0042017 k( 101) = ( 0.0608108 0.0608108 0.1216216), wk = 0.0042017 k( 102) = ( 0.0506757 0.0506757 0.1013514), wk = 0.0042017 k( 103) = ( 0.0405405 0.0405405 0.0810811), wk = 0.0042017 k( 104) = ( 0.0304054 0.0304054 0.0608108), wk = 0.0042017 k( 105) = ( 0.0202703 0.0202703 0.0405405), wk = 0.0042017 k( 106) = ( 0.0101351 0.0101351 0.0202703), wk = 0.0042017 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 109) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0042017 k( 110) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0042017 k( 111) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0042017 k( 112) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0042017 k( 113) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0042017 k( 114) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0042017 k( 115) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0042017 k( 116) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0042017 k( 117) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0042017 k( 118) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0042017 k( 119) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0042017 k( 120) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0042017 k( 121) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0042017 k( 122) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0042017 k( 123) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0042017 k( 124) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0042017 k( 125) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0042017 k( 126) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0042017 k( 127) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0042017 k( 128) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0042017 k( 129) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0042017 k( 130) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0042017 k( 131) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0042017 k( 132) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0042017 k( 133) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0042017 k( 134) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0042017 k( 135) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0042017 k( 136) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0042017 k( 137) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0042017 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 140) = ( 0.5056818 0.4886364 0.5056818), wk = 0.0042017 k( 141) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0042017 k( 142) = ( 0.5170455 0.4659091 0.5170455), wk = 0.0042017 k( 143) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0042017 k( 144) = ( 0.5284091 0.4431818 0.5284091), wk = 0.0042017 k( 145) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0042017 k( 146) = ( 0.5397727 0.4204545 0.5397727), wk = 0.0042017 k( 147) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0042017 k( 148) = ( 0.5511364 0.3977273 0.5511364), wk = 0.0042017 k( 149) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0042017 k( 150) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0042017 k( 151) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0042017 k( 152) = ( 0.5738636 0.3522727 0.5738636), wk = 0.0042017 k( 153) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0042017 k( 154) = ( 0.5852273 0.3295455 0.5852273), wk = 0.0042017 k( 155) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0042017 k( 156) = ( 0.5965909 0.3068182 0.5965909), wk = 0.0042017 k( 157) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0042017 k( 158) = ( 0.6079545 0.2840909 0.6079545), wk = 0.0042017 k( 159) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0042017 k( 160) = ( 0.6193182 0.2613636 0.6193182), wk = 0.0042017 k( 161) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0042017 k( 162) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0042017 k( 163) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0042017 k( 164) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0042017 k( 165) = ( 0.5961538 0.2500000 0.6538462), wk = 0.0042017 k( 166) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0042017 k( 167) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0042017 k( 168) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0042017 k( 169) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0042017 k( 170) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0042017 k( 171) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0042017 k( 172) = ( 0.5288462 0.2500000 0.7211539), wk = 0.0042017 k( 173) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0042017 k( 174) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0042017 k( 175) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042017 k( 176) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042017 k( 177) = ( 0.5000000 0.2600000 0.7400000), wk = 0.0042017 k( 178) = ( 0.5000000 0.2700000 0.7300000), wk = 0.0042017 k( 179) = ( 0.5000000 0.2800000 0.7200000), wk = 0.0042017 k( 180) = ( 0.5000000 0.2900000 0.7100000), wk = 0.0042017 k( 181) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0042017 k( 182) = ( 0.5000000 0.3100000 0.6900000), wk = 0.0042017 k( 183) = ( 0.5000000 0.3200000 0.6800000), wk = 0.0042017 k( 184) = ( 0.5000000 0.3300000 0.6700000), wk = 0.0042017 k( 185) = ( 0.5000000 0.3400000 0.6600000), wk = 0.0042017 k( 186) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0042017 k( 187) = ( 0.5000000 0.3600000 0.6400000), wk = 0.0042017 k( 188) = ( 0.5000000 0.3700000 0.6300000), wk = 0.0042017 k( 189) = ( 0.5000000 0.3800000 0.6200000), wk = 0.0042017 k( 190) = ( 0.5000000 0.3900000 0.6100000), wk = 0.0042017 k( 191) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0042017 k( 192) = ( 0.5000000 0.4100000 0.5900000), wk = 0.0042017 k( 193) = ( 0.5000000 0.4200000 0.5800000), wk = 0.0042017 k( 194) = ( 0.5000000 0.4300000 0.5700000), wk = 0.0042017 k( 195) = ( 0.5000000 0.4400000 0.5600000), wk = 0.0042017 k( 196) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0042017 k( 197) = ( 0.5000000 0.4600000 0.5400000), wk = 0.0042017 k( 198) = ( 0.5000000 0.4700000 0.5300000), wk = 0.0042017 k( 199) = ( 0.5000000 0.4800000 0.5200000), wk = 0.0042017 k( 200) = ( 0.5000000 0.4900000 0.5100000), wk = 0.0042017 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 203) = ( 0.4943182 0.4943182 0.5113636), wk = 0.0042017 k( 204) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0042017 k( 205) = ( 0.4829545 0.4829545 0.5340909), wk = 0.0042017 k( 206) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0042017 k( 207) = ( 0.4715909 0.4715909 0.5568182), wk = 0.0042017 k( 208) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0042017 k( 209) = ( 0.4602273 0.4602273 0.5795455), wk = 0.0042017 k( 210) = ( 0.4545455 0.4545454 0.5909091), wk = 0.0042017 k( 211) = ( 0.4488636 0.4488636 0.6022727), wk = 0.0042017 k( 212) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0042017 k( 213) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0042017 k( 214) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0042017 k( 215) = ( 0.4261364 0.4261364 0.6477273), wk = 0.0042017 k( 216) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0042017 k( 217) = ( 0.4147727 0.4147727 0.6704545), wk = 0.0042017 k( 218) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0042017 k( 219) = ( 0.4034091 0.4034091 0.6931818), wk = 0.0042017 k( 220) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0042017 k( 221) = ( 0.3920455 0.3920455 0.7159091), wk = 0.0042017 k( 222) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0042017 k( 223) = ( 0.3806818 0.3806818 0.7386364), wk = 0.0042017 k( 224) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0042017 k( 225) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0042017 k( 226) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0042017 k( 227) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0042017 k( 228) = ( 0.5961538 0.1923077 0.5961538), wk = 0.0042017 k( 229) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0042017 k( 230) = ( 0.5769231 0.1538461 0.5769231), wk = 0.0042017 k( 231) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0042017 k( 232) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0042017 k( 233) = ( 0.5480769 0.0961538 0.5480769), wk = 0.0042017 k( 234) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0042017 k( 235) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0042017 k( 236) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0042017 k( 237) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0042017 k( 238) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042017 Dense grid: 156829 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 95097 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 348, 134) NL pseudopotentials 0.63 Mb ( 174, 236) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2179) G-vector shells 0.01 Mb ( 751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 348, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 0.97 Mb ( 236, 2, 134) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Na2WO4.save/charge-density.dat negative rho (up, down): 2.095E+02 0.000E+00 Starting wfc are 156 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 14.9 secs Computing kpt #: 2 total cpu time spent up to now is 26.8 secs Computing kpt #: 3 total cpu time spent up to now is 38.2 secs Computing kpt #: 4 total cpu time spent up to now is 50.2 secs Computing kpt #: 5 total cpu time spent up to now is 62.0 secs Computing kpt #: 6 total cpu time spent up to now is 74.1 secs Computing kpt #: 7 total cpu time spent up to now is 86.0 secs Computing kpt #: 8 total cpu time spent up to now is 97.7 secs Computing kpt #: 9 total cpu time spent up to now is 109.5 secs Computing kpt #: 10 total cpu time spent up to now is 121.3 secs Computing kpt #: 11 total cpu time spent up to now is 132.8 secs Computing kpt #: 12 total cpu time spent up to now is 143.7 secs Computing kpt #: 13 total cpu time spent up to now is 154.7 secs Computing kpt #: 14 total cpu time spent up to now is 165.7 secs Computing kpt #: 15 total cpu time spent up to now is 176.5 secs Computing kpt #: 16 total cpu time spent up to now is 187.1 secs Computing kpt #: 17 total cpu time spent up to now is 198.1 secs Computing kpt #: 18 total cpu time spent up to now is 209.0 secs Computing kpt #: 19 total cpu time spent up to now is 219.8 secs Computing kpt #: 20 total cpu time spent up to now is 230.7 secs Computing kpt #: 21 total cpu time spent up to now is 241.7 secs Computing kpt #: 22 total cpu time spent up to now is 252.5 secs Computing kpt #: 23 total cpu time spent up to now is 264.5 secs Computing kpt #: 24 total cpu time spent up to now is 275.3 secs Computing kpt #: 25 total cpu time spent up to now is 287.2 secs Computing kpt #: 26 total cpu time spent up to now is 299.0 secs Computing kpt #: 27 total cpu time spent up to now is 311.0 secs Computing kpt #: 28 total cpu time spent up to now is 322.6 secs Computing kpt #: 29 total cpu time spent up to now is 334.6 secs Computing kpt #: 30 total cpu time spent up to now is 346.8 secs Computing kpt #: 31 total cpu time spent up to now is 358.6 secs Computing kpt #: 32 total cpu time spent up to now is 370.6 secs Computing kpt #: 33 total cpu time spent up to now is 382.5 secs Computing kpt #: 34 total cpu time spent up to now is 393.5 secs Computing kpt #: 35 total cpu time spent up to now is 404.5 secs Computing kpt #: 36 total cpu time spent up to now is 416.6 secs Computing kpt #: 37 total cpu time spent up to now is 427.6 secs Computing kpt #: 38 total cpu time spent up to now is 438.4 secs Computing kpt #: 39 total cpu time spent up to now is 450.2 secs Computing kpt #: 40 total cpu time spent up to now is 462.0 secs Computing kpt #: 41 total cpu time spent up to now is 473.6 secs Computing kpt #: 42 total cpu time spent up to now is 485.3 secs Computing kpt #: 43 total cpu time spent up to now is 497.1 secs Computing kpt #: 44 total cpu time spent up to now is 508.8 secs Computing kpt #: 45 total cpu time spent up to now is 520.4 secs Computing kpt #: 46 total cpu time spent up to now is 532.2 secs Computing kpt #: 47 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 544.7 secs Computing kpt #: 48 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 557.3 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 569.7 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 582.1 secs Computing kpt #: 51 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 594.7 secs Computing kpt #: 52 total cpu time spent up to now is 606.5 secs Computing kpt #: 53 total cpu time spent up to now is 618.3 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 630.7 secs Computing kpt #: 55 total cpu time spent up to now is 642.7 secs Computing kpt #: 56 total cpu time spent up to now is 654.5 secs Computing kpt #: 57 total cpu time spent up to now is 666.3 secs Computing kpt #: 58 total cpu time spent up to now is 678.5 secs Computing kpt #: 59 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 690.8 secs Computing kpt #: 60 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 703.3 secs Computing kpt #: 61 total cpu time spent up to now is 715.0 secs Computing kpt #: 62 total cpu time spent up to now is 726.7 secs Computing kpt #: 63 total cpu time spent up to now is 738.4 secs Computing kpt #: 64 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 750.8 secs Computing kpt #: 65 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 763.1 secs Computing kpt #: 66 total cpu time spent up to now is 774.9 secs Computing kpt #: 67 total cpu time spent up to now is 785.8 secs Computing kpt #: 68 total cpu time spent up to now is 796.6 secs Computing kpt #: 69 total cpu time spent up to now is 808.3 secs Computing kpt #: 70 total cpu time spent up to now is 820.1 secs Computing kpt #: 71 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 832.6 secs Computing kpt #: 72 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 845.1 secs Computing kpt #: 73 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 857.5 secs Computing kpt #: 74 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 869.9 secs Computing kpt #: 75 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 882.5 secs Computing kpt #: 76 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 895.1 secs Computing kpt #: 77 total cpu time spent up to now is 907.0 secs Computing kpt #: 78 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 919.5 secs Computing kpt #: 79 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 931.8 secs Computing kpt #: 80 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 944.6 secs Computing kpt #: 81 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 957.1 secs Computing kpt #: 82 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 969.7 secs Computing kpt #: 83 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 982.1 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 994.5 secs Computing kpt #: 85 total cpu time spent up to now is 1006.3 secs Computing kpt #: 86 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1018.8 secs Computing kpt #: 87 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1031.2 secs Computing kpt #: 88 total cpu time spent up to now is 1043.0 secs Computing kpt #: 89 total cpu time spent up to now is 1053.9 secs Computing kpt #: 90 total cpu time spent up to now is 1065.7 secs Computing kpt #: 91 total cpu time spent up to now is 1077.4 secs Computing kpt #: 92 total cpu time spent up to now is 1089.1 secs Computing kpt #: 93 total cpu time spent up to now is 1101.0 secs Computing kpt #: 94 total cpu time spent up to now is 1112.7 secs Computing kpt #: 95 total cpu time spent up to now is 1124.4 secs Computing kpt #: 96 total cpu time spent up to now is 1136.2 secs Computing kpt #: 97 total cpu time spent up to now is 1147.9 secs Computing kpt #: 98 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1160.3 secs Computing kpt #: 99 total cpu time spent up to now is 1171.9 secs Computing kpt #: 100 total cpu time spent up to now is 1183.6 secs Computing kpt #: 101 total cpu time spent up to now is 1195.4 secs Computing kpt #: 102 total cpu time spent up to now is 1207.2 secs Computing kpt #: 103 total cpu time spent up to now is 1218.0 secs Computing kpt #: 104 total cpu time spent up to now is 1229.7 secs Computing kpt #: 105 total cpu time spent up to now is 1241.5 secs Computing kpt #: 106 total cpu time spent up to now is 1253.3 secs Computing kpt #: 107 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1265.6 secs Computing kpt #: 108 total cpu time spent up to now is 1277.7 secs Computing kpt #: 109 total cpu time spent up to now is 1289.4 secs Computing kpt #: 110 total cpu time spent up to now is 1301.3 secs Computing kpt #: 111 total cpu time spent up to now is 1313.0 secs Computing kpt #: 112 total cpu time spent up to now is 1324.6 secs Computing kpt #: 113 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1337.0 secs Computing kpt #: 114 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1349.3 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1361.7 secs Computing kpt #: 116 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1374.3 secs Computing kpt #: 117 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1386.8 secs Computing kpt #: 118 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1399.2 secs Computing kpt #: 119 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1411.7 secs Computing kpt #: 120 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1424.3 secs Computing kpt #: 121 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1436.8 secs Computing kpt #: 122 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1449.3 secs Computing kpt #: 123 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1461.5 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1473.9 secs Computing kpt #: 125 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1486.4 secs Computing kpt #: 126 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1498.6 secs Computing kpt #: 127 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1511.0 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1523.4 secs Computing kpt #: 129 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1535.9 secs Computing kpt #: 130 total cpu time spent up to now is 1547.8 secs Computing kpt #: 131 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1560.2 secs Computing kpt #: 132 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1573.0 secs Computing kpt #: 133 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1585.5 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1597.8 secs Computing kpt #: 135 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1610.0 secs Computing kpt #: 136 total cpu time spent up to now is 1621.8 secs Computing kpt #: 137 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1634.1 secs Computing kpt #: 138 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1646.6 secs Computing kpt #: 139 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1659.0 secs Computing kpt #: 140 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1671.3 secs Computing kpt #: 141 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1683.5 secs Computing kpt #: 142 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1695.8 secs Computing kpt #: 143 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1708.4 secs Computing kpt #: 144 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1720.8 secs Computing kpt #: 145 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1733.2 secs Computing kpt #: 146 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1745.4 secs Computing kpt #: 147 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1757.6 secs Computing kpt #: 148 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1770.2 secs Computing kpt #: 149 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1782.6 secs Computing kpt #: 150 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1795.2 secs Computing kpt #: 151 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1807.7 secs Computing kpt #: 152 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1819.9 secs Computing kpt #: 153 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1832.2 secs Computing kpt #: 154 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1845.1 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1857.5 secs Computing kpt #: 156 total cpu time spent up to now is 1869.8 secs Computing kpt #: 157 total cpu time spent up to now is 1881.5 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1894.2 secs Computing kpt #: 159 total cpu time spent up to now is 1906.0 secs Computing kpt #: 160 total cpu time spent up to now is 1917.8 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1930.2 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1942.9 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1955.3 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1967.6 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1980.1 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1992.5 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2004.9 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2017.3 secs Computing kpt #: 169 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2029.7 secs Computing kpt #: 170 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2042.0 secs Computing kpt #: 171 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2054.5 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2067.0 secs Computing kpt #: 173 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2079.4 secs Computing kpt #: 174 total cpu time spent up to now is 2091.1 secs Computing kpt #: 175 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2103.7 secs Computing kpt #: 176 total cpu time spent up to now is 2115.4 secs Computing kpt #: 177 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2127.8 secs Computing kpt #: 178 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2140.6 secs Computing kpt #: 179 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2153.1 secs Computing kpt #: 180 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2165.7 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2178.6 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2191.1 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2203.5 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2215.9 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2228.3 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2240.9 secs Computing kpt #: 187 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2253.3 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2265.7 secs Computing kpt #: 189 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2278.2 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2290.7 secs Computing kpt #: 191 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2303.1 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2315.7 secs Computing kpt #: 193 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2328.1 secs Computing kpt #: 194 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2340.2 secs Computing kpt #: 195 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2352.7 secs Computing kpt #: 196 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2366.5 secs Computing kpt #: 197 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2378.8 secs Computing kpt #: 198 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2391.2 secs Computing kpt #: 199 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2403.6 secs Computing kpt #: 200 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2415.7 secs Computing kpt #: 201 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2428.1 secs Computing kpt #: 202 total cpu time spent up to now is 2440.3 secs Computing kpt #: 203 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2452.7 secs Computing kpt #: 204 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2465.9 secs Computing kpt #: 205 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2478.9 secs Computing kpt #: 206 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2490.9 secs Computing kpt #: 207 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2503.2 secs Computing kpt #: 208 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2515.5 secs Computing kpt #: 209 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2527.8 secs Computing kpt #: 210 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2540.2 secs Computing kpt #: 211 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2552.5 secs Computing kpt #: 212 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2565.4 secs Computing kpt #: 213 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2577.7 secs Computing kpt #: 214 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2590.3 secs Computing kpt #: 215 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2602.9 secs Computing kpt #: 216 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2615.2 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2627.8 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2640.1 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2652.4 secs Computing kpt #: 220 total cpu time spent up to now is 2664.7 secs Computing kpt #: 221 total cpu time spent up to now is 2676.3 secs Computing kpt #: 222 total cpu time spent up to now is 2688.1 secs Computing kpt #: 223 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2700.5 secs Computing kpt #: 224 total cpu time spent up to now is 2712.2 secs Computing kpt #: 225 total cpu time spent up to now is 2723.9 secs Computing kpt #: 226 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2736.9 secs Computing kpt #: 227 total cpu time spent up to now is 2748.5 secs Computing kpt #: 228 total cpu time spent up to now is 2760.6 secs Computing kpt #: 229 total cpu time spent up to now is 2771.3 secs Computing kpt #: 230 total cpu time spent up to now is 2783.1 secs Computing kpt #: 231 total cpu time spent up to now is 2794.8 secs Computing kpt #: 232 total cpu time spent up to now is 2807.2 secs Computing kpt #: 233 total cpu time spent up to now is 2819.2 secs Computing kpt #: 234 total cpu time spent up to now is 2831.0 secs Computing kpt #: 235 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 2843.6 secs Computing kpt #: 236 total cpu time spent up to now is 2856.0 secs Computing kpt #: 237 total cpu time spent up to now is 2867.7 secs Computing kpt #: 238 total cpu time spent up to now is 2878.7 secs ethr = 8.93E-09, avg # of iterations =109.7 total cpu time spent up to now is 2878.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11935 PWs) bands (ev): ************************************************************************ -327.5664-327.5664-287.2698-287.2698-216.8971-216.8971-197.5334-197.5334 -94.9731 -94.9731 -94.9724 -94.9724 -73.6871 -73.6871 -66.2789 -66.2789 -66.2758 -66.2758 -66.0405 -66.0405 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.3031 -59.3031 -56.6767 -56.6767 -45.2300 -45.2300 -45.0076 -45.0076 -44.8733 -44.8733 -43.3454 -43.3454 -43.2733 -43.2733 -42.1467 -42.1467 -32.7633 -32.7633 -29.5190 -29.5190 -28.0647 -28.0647 -27.9393 -27.9393 -27.5671 -27.5671 -27.1419 -27.1419 -26.8295 -26.8295 -26.7487 -26.7487 -26.5390 -26.5390 -26.2609 -26.2609 -26.1249 -26.1249 -24.6267 -24.6267 -23.8930 -23.8930 -22.5603 -22.5603 -21.5671 -21.5671 -18.2757 -18.2757 -17.7650 -17.7650 -16.8754 -16.8754 -16.4614 -16.4614 -15.9384 -15.9384 -14.1591 -14.1591 -14.0549 -14.0549 -12.8539 -12.8539 -11.0470 -11.0470 -10.4590 -10.4590 -10.4369 -10.4369 -10.1179 -10.1179 -8.5880 -8.5880 -7.2493 -7.2493 -6.6144 -6.6144 -5.5399 -5.5399 -5.4179 -5.4179 -5.3148 -5.3148 -3.6181 -3.6181 -3.0090 -3.0090 -2.9248 -2.9248 -2.6009 -2.6009 -2.0535 -2.0535 -1.6179 -1.6179 -1.1176 -1.1176 -0.5189 -0.5189 -0.3569 -0.3569 k = 0.0143-0.0082 0.0117 ( 11927 PWs) bands (ev): ************************************************************************ -327.5484-327.5399-287.2545-287.2534-216.8942-216.8902-197.5333-197.5274 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0405 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.2793 -59.2763 -56.6183 -56.6033 -45.2300 -45.2300 -45.0076 -45.0075 -44.8733 -44.8733 -43.3462 -43.3443 -43.2743 -43.2722 -42.1465 -42.1461 -32.7639 -32.7626 -29.5198 -29.5170 -28.0678 -28.0605 -27.9410 -27.9374 -27.5678 -27.5654 -27.1457 -27.1383 -26.8295 -26.8293 -26.7491 -26.7483 -26.5403 -26.5385 -26.2607 -26.2603 -26.1254 -26.1243 -24.6308 -24.6205 -23.8938 -23.8904 -22.5612 -22.5555 -21.5736 -21.5565 -18.2903 -18.2594 -17.7308 -17.7089 -16.8757 -16.8744 -16.4624 -16.4603 -15.9447 -15.9293 -14.1617 -14.1589 -14.0556 -14.0528 -12.8533 -12.8529 -11.0509 -11.0460 -10.4605 -10.4566 -10.4397 -10.4335 -10.1180 -10.1131 -8.5888 -8.5846 -7.2504 -7.2471 -6.6160 -6.6157 -5.5412 -5.5401 -5.4200 -5.4144 -5.3157 -5.3109 -3.6187 -3.6177 -3.0110 -3.0101 -2.9265 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-94.9724 -94.9724 -73.6870 -73.6870 -66.2786 -66.2786 -66.2761 -66.2761 -66.0404 -66.0403 -66.0396 -66.0395 -65.4214 -65.4214 -65.4186 -65.4186 -59.0369 -59.0316 -56.6155 -56.5588 -45.2303 -45.2300 -45.0070 -45.0069 -44.8739 -44.8734 -43.3542 -43.3251 -43.2942 -43.2657 -42.1412 -42.1386 -32.7748 -32.7499 -29.6431 -29.4908 -28.0705 -27.9520 -27.9073 -27.8821 -27.4979 -27.4744 -27.2581 -27.1266 -26.8256 -26.8071 -26.7799 -26.7708 -26.6211 -26.6095 -26.2193 -26.2012 -26.1342 -26.1183 -24.7046 -24.5532 -23.9008 -23.8676 -22.5904 -22.5303 -21.6477 -21.4708 -18.6103 -18.1934 -17.5614 -17.5355 -16.9466 -16.9261 -16.4748 -16.4409 -15.5918 -15.2859 -14.6806 -14.6345 -14.1240 -14.0959 -12.4651 -12.4614 -11.3930 -11.3774 -10.5846 -10.5732 -10.0710 -10.0498 -9.6921 -9.6673 -8.6558 -8.6441 -7.4169 -7.4025 -6.9718 -6.9487 -5.9184 -5.9100 -5.3646 -5.3616 -4.5975 -4.5886 -4.2440 -4.2299 -3.6853 -3.6535 -2.8871 -2.8236 -2.2712 -2.2140 -1.7847 -1.7727 -1.3694 -1.3475 -0.8248 -0.8036 -0.5488 -0.4811 -0.0734 -0.0469 k = 0.4808 0.0333 0.6124 ( 11894 PWs) bands (ev): ************************************************************************ -327.4535-327.4515-287.2097-287.1820-216.8737-216.8675-197.5170-197.5039 -94.9730 -94.9730 -94.9724 -94.9724 -73.6870 -73.6870 -66.2786 -66.2786 -66.2761 -66.2761 -66.0404 -66.0403 -66.0396 -66.0395 -65.4215 -65.4214 -65.4186 -65.4185 -59.0271 -59.0228 -56.5546 -56.5073 -45.2303 -45.2300 -45.0070 -45.0069 -44.8738 -44.8734 -43.3544 -43.3270 -43.2924 -43.2654 -42.1409 -42.1385 -32.7748 -32.7498 -29.6432 -29.4912 -28.0697 -27.9550 -27.9042 -27.8810 -27.5043 -27.4825 -27.2499 -27.1253 -26.8254 -26.8084 -26.7797 -26.7709 -26.6128 -26.6001 -26.2225 -26.2051 -26.1337 -26.1182 -24.7048 -24.5574 -23.9016 -23.8684 -22.5882 -22.5291 -21.6452 -21.4704 -18.6109 -18.1931 -17.5650 -17.5177 -16.9475 -16.9267 -16.4742 -16.4406 -15.5822 -15.2729 -14.6838 -14.6396 -14.1333 -14.1060 -12.4739 -12.4707 -11.3336 -11.3176 -10.5891 -10.5775 -10.0966 -10.0746 -9.6809 -9.6570 -8.6797 -8.6678 -7.4249 -7.4112 -7.0049 -6.9817 -5.9081 -5.9005 -5.3688 -5.3661 -4.5954 -4.5872 -4.2473 -4.2319 -3.6872 -3.6546 -2.8929 -2.8324 -2.2265 -2.1714 -1.7709 -1.7593 -1.3523 -1.3295 -0.8491 -0.8278 -0.5504 -0.4759 -0.0896 -0.0653 k = 0.4712 0.0500 0.6124 ( 11904 PWs) bands (ev): ************************************************************************ -327.4872-327.4780-287.2222-287.1941-216.8814-216.8726-197.5204-197.5124 -94.9730 -94.9730 -94.9724 -94.9724 -73.6870 -73.6870 -66.2787 -66.2786 -66.2760 -66.2760 -66.0404 -66.0404 -66.0395 -66.0395 -65.4215 -65.4215 -65.4185 -65.4185 -59.0543 -59.0525 -56.6659 -56.6400 -45.2303 -45.2300 -45.0070 -45.0069 -44.8738 -44.8734 -43.3546 -43.3291 -43.2904 -43.2654 -42.1413 -42.1389 -32.7751 -32.7499 -29.6442 -29.4930 -28.0687 -27.9583 -27.9017 -27.8804 -27.5109 -27.4906 -27.2418 -27.1252 -26.8253 -26.8096 -26.7794 -26.7711 -26.6048 -26.5913 -26.2259 -26.2092 -26.1332 -26.1183 -24.7055 -24.5633 -23.9034 -23.8704 -22.5891 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-66.0404 -66.0395 -66.0395 -65.4216 -65.4216 -65.4185 -65.4184 -59.0714 -59.0693 -56.7235 -56.6977 -45.2303 -45.2301 -45.0070 -45.0069 -44.8738 -44.8734 -43.3544 -43.3333 -43.2865 -43.2657 -42.1413 -42.1392 -32.7752 -32.7499 -29.6450 -29.4960 -28.0660 -27.9648 -27.8968 -27.8788 -27.5223 -27.5040 -27.2252 -27.1273 -26.8249 -26.8121 -26.7783 -26.7711 -26.5895 -26.5757 -26.2320 -26.2174 -26.1317 -26.1187 -24.7029 -24.5757 -23.9061 -23.8736 -22.5856 -22.5358 -21.6460 -21.4779 -18.6160 -18.1961 -17.5931 -17.5675 -16.9517 -16.9328 -16.4730 -16.4402 -15.5576 -15.2408 -14.6904 -14.6535 -14.1592 -14.1369 -12.4935 -12.4912 -11.1597 -11.1434 -10.5975 -10.5863 -10.1871 -10.1641 -9.6529 -9.6346 -8.7433 -8.7328 -7.4357 -7.4234 -7.1032 -7.0804 -5.8838 -5.8784 -5.3774 -5.3750 -4.5964 -4.5902 -4.2524 -4.2336 -3.6907 -3.6559 -2.9059 -2.8570 -2.0936 -2.0444 -1.7428 -1.7284 -1.3033 -1.2766 -0.9114 -0.8905 -0.5781 -0.4856 -0.1198 -0.1024 k = 0.4423 0.0999 0.6124 ( 11901 PWs) bands (ev): ************************************************************************ -327.4807-327.4642-287.2173-287.2087-216.8801-216.8729-197.5194-197.5149 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2788 -66.2788 -66.2759 -66.2759 -66.0404 -66.0404 -66.0395 -66.0395 -65.4216 -65.4216 -65.4184 -65.4184 -59.0552 -59.0527 -56.6204 -56.5923 -45.2303 -45.2301 -45.0070 -45.0069 -44.8738 -44.8734 -43.3540 -43.3353 -43.2844 -43.2660 -42.1411 -42.1389 -32.7752 -32.7498 -29.6445 -29.4972 -28.0644 -27.9679 -27.8945 -27.8779 -27.5269 -27.5093 -27.2167 -27.1295 -26.8246 -26.8133 -26.7776 -26.7711 -26.5824 -26.5691 -26.2345 -26.2211 -26.1309 -26.1190 -24.6994 -24.5817 -23.9064 -23.8745 -22.5795 -22.5342 -21.6438 -21.4777 -18.6163 -18.1964 -17.5783 -17.5214 -16.9507 -16.9318 -16.4725 -16.4401 -15.5504 -15.2310 -14.6906 -14.6567 -14.1664 -14.1455 -12.4981 -12.4958 -11.1047 -11.0883 -10.5971 -10.5863 -10.2211 -10.1983 -9.6451 -9.6277 -8.7607 -8.7500 -7.4344 -7.4220 -7.1343 -7.1119 -5.8779 -5.8729 -5.3789 -5.3764 -4.5982 -4.5925 -4.2528 -4.2329 -3.6909 -3.6554 -2.9074 -2.8631 -2.0525 -2.0052 -1.7375 -1.7211 -1.2877 -1.2595 -0.9276 -0.9072 -0.5935 -0.4960 -0.1232 -0.1082 k = 0.4327 0.1166 0.6124 ( 11908 PWs) bands (ev): ************************************************************************ -327.4902-327.4712-287.2347-287.2317-216.8859-216.8822-197.5272-197.5234 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2788 -66.2788 -66.2759 -66.2759 -66.0404 -66.0404 -66.0395 -66.0395 -65.4216 -65.4216 -65.4184 -65.4184 -59.0838 -59.0818 -56.8078 -56.7953 -45.2303 -45.2301 -45.0070 -45.0069 -44.8737 -44.8734 -43.3536 -43.3373 -43.2825 -43.2666 -42.1414 -42.1395 -32.7754 -32.7499 -29.6450 -29.4989 -28.0630 -27.9711 -27.8928 -27.8776 -27.5317 -27.5147 -27.2085 -27.1325 -26.8244 -26.8144 -26.7769 -26.7712 -26.5758 -26.5635 -26.2371 -26.2252 -26.1300 -26.1194 -24.6974 -24.5894 -23.9086 -23.8774 -22.5765 -22.5363 -21.6444 -21.4805 -18.6186 -18.1975 -17.5850 -17.5202 -16.9523 -16.9328 -16.4722 -16.4400 -15.5441 -15.2237 -14.6909 -14.6605 -14.1728 -14.1544 -12.5017 -12.4997 -11.0527 -11.0368 -10.5946 -10.5843 -10.2569 -10.2347 -9.6389 -9.6231 -8.7764 -8.7664 -7.4311 -7.4187 -7.1643 -7.1428 -5.8732 -5.8684 -5.3800 -5.3774 -4.6006 -4.5953 -4.2530 -4.2323 -3.6914 -3.6555 -2.9081 -2.8690 -2.0145 -1.9696 -1.7341 -1.7161 -1.2733 -1.2435 -0.9416 -0.9220 -0.6109 -0.5086 -0.1240 -0.1111 k = 0.4231 0.1332 0.6124 ( 11912 PWs) bands (ev): ************************************************************************ -327.5017-327.4929-287.2374-287.2286-216.8860-216.8850-197.5298-197.5261 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2788 -66.2788 -66.2759 -66.2759 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4216 -65.4184 -65.4184 -59.0933 -59.0925 -56.8675 -56.8654 -45.2303 -45.2301 -45.0070 -45.0069 -44.8737 -44.8734 -43.3530 -43.3393 -43.2807 -43.2672 -42.1416 -42.1396 -32.7754 -32.7499 -29.6445 -29.5006 -28.0614 -27.9739 -27.8911 -27.8772 -27.5354 -27.5187 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-327.4966-327.4879-287.2389-287.2227-216.8867-216.8808-197.5233-197.5215 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0971 -59.0944 -56.8336 -56.8172 -45.2303 -45.2301 -45.0070 -45.0069 -44.8736 -44.8735 -43.3513 -43.3429 -43.2771 -43.2689 -42.1416 -42.1397 -32.7755 -32.7499 -29.6439 -29.5025 -28.0586 -27.9785 -27.8886 -27.8764 -27.5409 -27.5247 -27.1849 -27.1455 -26.8234 -26.8172 -26.7748 -26.7717 -26.5601 -26.5528 -26.2411 -26.2345 -26.1270 -26.1211 -24.6853 -24.6090 -23.9093 -23.8797 -22.5679 -22.5460 -21.6415 -21.4820 -18.6194 -18.1986 -17.5545 -17.5260 -16.9519 -16.9329 -16.4714 -16.4399 -15.5303 -15.2060 -14.6894 -14.6686 -14.1854 -14.1757 -12.5085 -12.5072 -10.9256 -10.9139 -10.5657 -10.5550 -10.3706 -10.3518 -9.6245 -9.6145 -8.8088 -8.8014 -7.4089 -7.3972 -7.2404 -7.2238 -5.8645 -5.8594 -5.3814 -5.3779 -4.6073 -4.6026 -4.2521 -4.2301 -3.6919 -3.6547 -2.9039 -2.8823 -1.9223 -1.8905 -1.7314 -1.7115 -1.2366 -1.2023 -0.9687 -0.9551 -0.6611 -0.5476 -0.1169 -0.1099 k = 0.3942 0.1832 0.6124 ( 11909 PWs) bands (ev): ************************************************************************ -327.5013-327.4938-287.2295-287.2206-216.8846-216.8799-197.5225-197.5186 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0878 -59.0861 -56.8636 -56.8469 -45.2303 -45.2301 -45.0070 -45.0069 -44.8736 -44.8735 -43.3503 -43.3445 -43.2755 -43.2700 -42.1414 -42.1395 -32.7755 -32.7499 -29.6435 -29.5031 -28.0575 -27.9800 -27.8878 -27.8760 -27.5425 -27.5264 -27.1775 -27.1509 -26.8231 -26.8179 -26.7741 -26.7720 -26.5564 -26.5514 -26.2413 -26.2366 -26.1261 -26.1217 -24.6810 -24.6133 -23.9088 -23.8795 -22.5657 -22.5505 -21.6405 -21.4832 -18.6198 -18.1985 -17.5503 -17.5193 -16.9516 -16.9329 -16.4713 -16.4398 -15.5277 -15.2024 -14.6884 -14.6704 -14.1871 -14.1805 -12.5095 -12.5086 -10.8982 -10.8892 -10.5472 -10.5347 -10.4078 -10.3912 -9.6217 -9.6131 -8.8146 -8.8082 -7.3994 -7.3893 -7.2582 -7.2450 -5.8631 -5.8578 -5.3815 -5.3778 -4.6087 -4.6042 -4.2518 -4.2295 -3.6919 -3.6544 -2.9011 -2.8862 -1.9007 -1.8768 -1.7311 -1.7129 -1.2281 -1.1929 -0.9727 -0.9628 -0.6729 -0.5570 -0.1139 -0.1086 k = 0.3846 0.1999 0.6124 ( 11920 PWs) bands (ev): ************************************************************************ -327.5175-327.5100-287.2529-287.2423-216.8936-216.8885-197.5327-197.5286 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1074 -59.1066 -56.9323 -56.9042 -45.2303 -45.2301 -45.0070 -45.0069 -44.8736 -44.8735 -43.3493 -43.3460 -43.2740 -43.2712 -42.1417 -42.1399 -32.7756 -32.7500 -29.6444 -29.5044 -28.0571 -27.9811 -27.8875 -27.8762 -27.5438 -27.5278 -27.1707 -27.1568 -26.8229 -26.8184 -26.7735 -26.7724 -26.5537 -26.5511 -26.2415 -26.2389 -26.1254 -26.1224 -24.6801 -24.6189 -23.9106 -23.8817 -22.5631 -22.5556 -21.6432 -21.4864 -18.6214 -18.2008 -17.6140 -17.5795 -16.9566 -16.9360 -16.4713 -16.4400 -15.5263 -15.2014 -14.6886 -14.6731 -14.1879 -14.1846 -12.5100 -12.5096 -10.8809 -10.8750 -10.5258 -10.5100 -10.4408 -10.4282 -9.6208 -9.6135 -8.8192 -8.8135 -7.3908 -7.3843 -7.2693 -7.2615 -5.8624 -5.8570 -5.3815 -5.3778 -4.6099 -4.6054 -4.2518 -4.2294 -3.6921 -3.6546 -2.8983 -2.8901 -1.8851 -1.8711 -1.7305 -1.7151 -1.2229 -1.1870 -0.9743 -0.9686 -0.6806 -0.5632 -0.1117 -0.1078 k = 0.3750 0.2165 0.6124 ( 11932 PWs) bands (ev): ************************************************************************ -327.5401-327.5334-287.2696-287.2670-216.9016-216.8996-197.5416-197.5393 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1268 -59.1259 -57.1300 -57.1261 -45.2304 -45.2301 -45.0070 -45.0069 -44.8736 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-94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1268 -59.1259 -57.1300 -57.1261 -45.2304 -45.2301 -45.0070 -45.0069 -44.8736 -44.8735 -43.3487 -43.3469 -43.2728 -43.2723 -42.1420 -42.1402 -32.7757 -32.7501 -29.6451 -29.5057 -28.0570 -27.9815 -27.8875 -27.8763 -27.5445 -27.5285 -27.1658 -27.1616 -26.8229 -26.8186 -26.7732 -26.7727 -26.5523 -26.5515 -26.2415 -26.2402 -26.1251 -26.1228 -24.6806 -24.6217 -23.9124 -23.8833 -22.5629 -22.5599 -21.6469 -21.4899 -18.6228 -18.2026 -17.6401 -17.6037 -16.9585 -16.9375 -16.4713 -16.4401 -15.5262 -15.2017 -14.6887 -14.6743 -14.1874 -14.1868 -12.5100 -12.5100 -10.8750 -10.8706 -10.5124 -10.4928 -10.4572 -10.4507 -9.6209 -9.6138 -8.8212 -8.8158 -7.3866 -7.3831 -7.2718 -7.2695 -5.8624 -5.8569 -5.3816 -5.3777 -4.6104 -4.6059 -4.2519 -4.2297 -3.6924 -3.6547 -2.8967 -2.8924 -1.8782 -1.8715 -1.7302 -1.7162 -1.2212 -1.1852 -0.9739 -0.9715 -0.6834 -0.5654 -0.1109 -0.1077 k = 0.3649 0.2107 0.5958 ( 11910 PWs) bands (ev): ************************************************************************ -327.5012-327.4931-287.2374-287.2308-216.8892-216.8812-197.5221-197.5206 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0758 -59.0754 -56.8989 -56.8960 -45.2303 -45.2301 -45.0070 -45.0069 -44.8736 -44.8735 -43.3485 -43.3465 -43.2727 -43.2722 -42.1414 -42.1394 -32.7755 -32.7495 -29.6454 -29.5012 -28.0599 -27.9799 -27.8885 -27.8765 -27.5447 -27.5278 -27.1649 -27.1602 -26.8230 -26.8185 -26.7725 -26.7719 -26.5517 -26.5507 -26.2409 -26.2395 -26.1242 -26.1218 -24.6779 -24.6165 -23.9097 -23.8792 -22.5595 -22.5562 -21.6393 -21.4828 -18.6279 -18.2072 -17.5849 -17.5436 -16.9535 -16.9318 -16.4713 -16.4399 -15.5215 -15.1941 -14.6853 -14.6689 -14.1847 -14.1841 -12.5190 -12.5190 -10.8830 -10.8788 -10.5104 -10.4891 -10.4558 -10.4492 -9.6261 -9.6196 -8.8160 -8.8102 -7.3695 -7.3652 -7.2668 -7.2633 -5.8562 -5.8504 -5.3781 -5.3740 -4.6124 -4.6066 -4.2398 -4.2184 -3.6945 -3.6562 -2.9013 -2.8970 -1.8774 -1.8721 -1.7523 -1.7377 -1.2399 -1.1973 -0.9640 -0.9619 -0.7022 -0.5814 -0.0903 -0.0867 k = 0.3547 0.2048 0.5793 ( 11916 PWs) bands (ev): ************************************************************************ -327.5058-327.4965-287.2634-287.2534-216.8955-216.8901-197.5261-197.5255 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0860 -59.0848 -57.0533 -57.0276 -45.2303 -45.2301 -45.0071 -45.0069 -44.8736 -44.8735 -43.3485 -43.3464 -43.2727 -43.2723 -42.1417 -42.1396 -32.7753 -32.7493 -29.6477 -29.4995 -28.0631 -27.9787 -27.8901 -27.8777 -27.5458 -27.5284 -27.1642 -27.1591 -26.8233 -26.8186 -26.7718 -26.7712 -26.5511 -26.5500 -26.2415 -26.2403 -26.1235 -26.1210 -24.6787 -24.6156 -23.9117 -23.8797 -22.5599 -22.5560 -21.6376 -21.4872 -18.6341 -18.2186 -17.6069 -17.5813 -16.9529 -16.9333 -16.4714 -16.4405 -15.5162 -15.1931 -14.6827 -14.6637 -14.1824 -14.1817 -12.5286 -12.5285 -10.8914 -10.8880 -10.5083 -10.4857 -10.4543 -10.4477 -9.6339 -9.6291 -8.8134 -8.8063 -7.3515 -7.3463 -7.2627 -7.2582 -5.8491 -5.8433 -5.3745 -5.3703 -4.6164 -4.6087 -4.2248 -4.2047 -3.6979 -3.6596 -2.9068 -2.9021 -1.8818 -1.8786 -1.7745 -1.7593 -1.2542 -1.2049 -0.9542 -0.9524 -0.7260 -0.6037 -0.0679 -0.0639 k = 0.3446 0.1990 0.5627 ( 11912 PWs) bands (ev): ************************************************************************ -327.5002-327.4932-287.2548-287.2409-216.8938-216.8854-197.5234-197.5226 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0745 -59.0731 -57.0244 -56.9897 -45.2303 -45.2301 -45.0071 -45.0069 -44.8736 -44.8735 -43.3484 -43.3462 -43.2727 -43.2722 -42.1417 -42.1394 -32.7749 -32.7492 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-66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0663 -59.0650 -56.7613 -56.7451 -45.2303 -45.2301 -45.0071 -45.0069 -44.8736 -44.8735 -43.3484 -43.3461 -43.2728 -43.2722 -42.1417 -42.1393 -32.7743 -32.7493 -29.6475 -29.4960 -28.0690 -27.9767 -27.8932 -27.8799 -27.5467 -27.5284 -27.1626 -27.1567 -26.8238 -26.8187 -26.7704 -26.7696 -26.5499 -26.5484 -26.2420 -26.2407 -26.1220 -26.1194 -24.6763 -24.6096 -23.9109 -23.8759 -22.5588 -22.5538 -21.6228 -21.4901 -18.6319 -18.2453 -17.5574 -17.5370 -16.9463 -16.9263 -16.4711 -16.4419 -15.5034 -15.1987 -14.6717 -14.6465 -14.1765 -14.1758 -12.5490 -12.5489 -10.9054 -10.9032 -10.5032 -10.4771 -10.4507 -10.4448 -9.6508 -9.6485 -8.8069 -8.7984 -7.3139 -7.3054 -7.2545 -7.2461 -5.8315 -5.8257 -5.3670 -5.3624 -4.6284 -4.6172 -4.1820 -4.1661 -3.7049 -3.6677 -2.9160 -2.9107 -1.9087 -1.9075 -1.8156 -1.7991 -1.2661 -1.2034 -0.9349 -0.9342 -0.7861 -0.6646 -0.0178 -0.0125 k = 0.3243 0.1872 0.5296 ( 11908 PWs) bands (ev): ************************************************************************ -327.4894-327.4830-287.2303-287.2173-216.8879-216.8793-197.5238-197.5220 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0932 -59.0926 -56.8942 -56.8582 -45.2303 -45.2301 -45.0071 -45.0069 -44.8736 -44.8734 -43.3484 -43.3460 -43.2728 -43.2723 -42.1423 -42.1398 -32.7738 -32.7497 -29.6475 -29.4964 -28.0723 -27.9762 -27.8953 -27.8819 -27.5480 -27.5298 -27.1618 -27.1555 -26.8241 -26.8189 -26.7696 -26.7688 -26.5494 -26.5477 -26.2430 -26.2418 -26.1214 -26.1187 -24.6760 -24.6086 -23.9126 -23.8766 -22.5590 -22.5535 -21.6180 -21.4986 -18.6278 -18.2640 -17.5615 -17.5390 -16.9448 -16.9255 -16.4709 -16.4432 -15.4973 -15.2084 -14.6648 -14.6364 -14.1735 -14.1727 -12.5599 -12.5597 -10.9122 -10.9109 -10.5004 -10.4729 -10.4486 -10.4434 -9.6615 -9.6611 -8.8054 -8.7955 -7.2954 -7.2841 -7.2511 -7.2393 -5.8213 -5.8157 -5.3631 -5.3584 -4.6375 -4.6246 -4.1548 -4.1415 -3.7085 -3.6725 -2.9206 -2.9148 -1.9314 -1.9305 -1.8355 -1.8182 -1.2646 -1.1954 -0.9260 -0.9259 -0.8220 -0.7018 0.0095 0.0158 k = 0.3142 0.1814 0.5131 ( 11916 PWs) bands (ev): ************************************************************************ -327.4978-327.4939-287.2559-287.2451-216.8954-216.8862-197.5289-197.5259 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1054 -59.1031 -56.9966 -56.9648 -45.2303 -45.2301 -45.0072 -45.0070 -44.8736 -44.8734 -43.3484 -43.3459 -43.2729 -43.2723 -42.1427 -42.1400 -32.7731 -32.7502 -29.6471 -29.4975 -28.0751 -27.9758 -27.8971 -27.8836 -27.5489 -27.5306 -27.1610 -27.1544 -26.8244 -26.8191 -26.7689 -26.7679 -26.5488 -26.5469 -26.2440 -26.2428 -26.1208 -26.1181 -24.6770 -24.6088 -23.9145 -23.8775 -22.5595 -22.5534 -21.6131 -21.5096 -18.6212 -18.2861 -17.5991 -17.5813 -16.9449 -16.9256 -16.4706 -16.4448 -15.4922 -15.2224 -14.6566 -14.6251 -14.1704 -14.1695 -12.5712 -12.5710 -10.9183 -10.9180 -10.4976 -10.4687 -10.4461 -10.4420 -9.6757 -9.6743 -8.8047 -8.7937 -7.2788 -7.2642 -7.2463 -7.2307 -5.8102 -5.8049 -5.3593 -5.3544 -4.6487 -4.6344 -4.1235 -4.1131 -3.7111 -3.6768 -2.9247 -2.9184 -1.9591 -1.9577 -1.8558 -1.8379 -1.2589 -1.1839 -0.9193 -0.9174 -0.8594 -0.7414 0.0378 0.0452 k = 0.3041 0.1755 0.4965 ( 11914 PWs) bands (ev): ************************************************************************ -327.4805-327.4753-287.2767-287.2731-216.8973-216.8916-197.5229-197.5211 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1142 -59.1107 -56.9570 -56.9477 -45.2303 -45.2300 -45.0072 -45.0070 -44.8736 -44.8734 -43.3483 -43.3458 -43.2729 -43.2723 -42.1430 -42.1401 -32.7722 -32.7508 -29.6449 -29.4977 -28.0778 -27.9755 -27.8989 -27.8855 -27.5500 -27.5319 -27.1602 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-57.1505 -57.1355 -45.2303 -45.2300 -45.0072 -45.0070 -44.8736 -44.8734 -43.3481 -43.3455 -43.2728 -43.2723 -42.1425 -42.1394 -32.7710 -32.7513 -29.6415 -29.4978 -28.0797 -27.9752 -27.9005 -27.8871 -27.5498 -27.5318 -27.1594 -27.1520 -26.8248 -26.8195 -26.7671 -26.7661 -26.5476 -26.5453 -26.2452 -26.2438 -26.1196 -26.1168 -24.6741 -24.6065 -23.9146 -23.8755 -22.5563 -22.5489 -21.5921 -21.5257 -18.5943 -18.3263 -17.5796 -17.5496 -16.9408 -16.9211 -16.4696 -16.4477 -15.4836 -15.2592 -14.6337 -14.5964 -14.1629 -14.1621 -12.5946 -12.5943 -10.9306 -10.9288 -10.4914 -10.4611 -10.4394 -10.4391 -9.7056 -9.7013 -8.8030 -8.7895 -7.2577 -7.2505 -7.2088 -7.1996 -5.7857 -5.7813 -5.3515 -5.3465 -4.6782 -4.6619 -4.0498 -4.0455 -3.7105 -3.6813 -2.9307 -2.9230 -2.0229 -2.0194 -1.8996 -1.8810 -1.2424 -1.1611 -0.9407 -0.9021 -0.8966 -0.8186 0.0954 0.1057 k = 0.2838 0.1638 0.4634 ( 11902 PWs) bands (ev): ************************************************************************ -327.4569-327.4509-287.2547-287.2484-216.8883-216.8829-197.5171-197.5169 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0612 -59.0549 -57.0391 -57.0248 -45.2303 -45.2300 -45.0072 -45.0070 -44.8735 -44.8734 -43.3479 -43.3453 -43.2728 -43.2722 -42.1423 -42.1392 -32.7699 -32.7521 -29.6384 -29.4987 -28.0817 -27.9752 -27.9022 -27.8890 -27.5506 -27.5327 -27.1586 -27.1509 -26.8251 -26.8197 -26.7663 -26.7652 -26.5471 -26.5446 -26.2457 -26.2444 -26.1191 -26.1163 -24.6724 -24.6054 -23.9145 -23.8744 -22.5550 -22.5471 -21.5814 -21.5359 -18.5777 -18.3482 -17.5703 -17.5503 -16.9382 -16.9193 -16.4691 -16.4493 -15.4820 -15.2824 -14.6197 -14.5801 -14.1590 -14.1581 -12.6066 -12.6063 -10.9363 -10.9335 -10.4882 -10.4582 -10.4382 -10.4346 -9.7222 -9.7155 -8.8030 -8.7873 -7.2522 -7.2485 -7.1841 -7.1782 -5.7728 -5.7689 -5.3477 -5.3426 -4.6966 -4.6797 -4.0088 -4.0077 -3.7054 -3.6797 -2.9330 -2.9244 -2.0579 -2.0529 -1.9235 -1.9051 -1.2381 -1.1628 -0.9612 -0.8961 -0.8925 -0.8502 0.1226 0.1343 k = 0.2736 0.1580 0.4469 ( 11892 PWs) bands (ev): ************************************************************************ -327.4413-327.4332-287.2042-287.1913-216.8782-216.8687-197.5169-197.5149 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0480 -59.0394 -57.0159 -56.9748 -45.2303 -45.2300 -45.0072 -45.0070 -44.8735 -44.8734 -43.3477 -43.3451 -43.2728 -43.2722 -42.1422 -42.1390 -32.7687 -32.7529 -29.6336 -29.4987 -28.0835 -27.9753 -27.9038 -27.8910 -27.5506 -27.5330 -27.1578 -27.1497 -26.8253 -26.8200 -26.7654 -26.7642 -26.5466 -26.5438 -26.2459 -26.2449 -26.1186 -26.1158 -24.6683 -24.6019 -23.9131 -23.8723 -22.5551 -22.5466 -21.5664 -21.5430 -18.5567 -18.3683 -17.4835 -17.4493 -16.9312 -16.9124 -16.4684 -16.4507 -15.4815 -15.3071 -14.6030 -14.5614 -14.1546 -14.1536 -12.6188 -12.6184 -10.9412 -10.9374 -10.4847 -10.4556 -10.4371 -10.4291 -9.7376 -9.7292 -8.8022 -8.7844 -7.2482 -7.2467 -7.1585 -7.1546 -5.7592 -5.7560 -5.3440 -5.3389 -4.7174 -4.7000 -3.9691 -3.9669 -3.6949 -3.6734 -2.9344 -2.9249 -2.0940 -2.0873 -1.9486 -1.9305 -1.2405 -1.1820 -0.9641 -0.8930 -0.8876 -0.8703 0.1459 0.1594 k = 0.2635 0.1521 0.4303 ( 11896 PWs) bands (ev): ************************************************************************ -327.4491-327.4436-287.2099-287.2048-216.8781-216.8765-197.5186-197.5183 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0645 -59.0560 -56.9606 -56.9525 -45.2303 -45.2300 -45.0073 -45.0070 -44.8735 -44.8734 -43.3477 -43.3450 -43.2729 -43.2722 -42.1425 -42.1394 -32.7677 -32.7539 -29.6303 -29.5000 -28.0856 -27.9756 -27.9057 -27.8934 -27.5519 -27.5349 -27.1570 -27.1487 -26.8256 -26.8203 -26.7646 -26.7633 -26.5461 -26.5432 -26.2470 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k = 0.2331 0.1346 0.3807 ( 11882 PWs) bands (ev): ************************************************************************ -327.4386-327.4328-287.1572-287.1484-216.8622-216.8586-197.5113-197.5093 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0205 -59.0170 -56.7185 -56.7092 -45.2302 -45.2299 -45.0073 -45.0071 -44.8735 -44.8733 -43.3472 -43.3445 -43.2729 -43.2722 -42.1423 -42.1391 -32.7640 -32.7570 -29.6145 -29.5036 -28.0896 -27.9776 -27.9110 -27.9009 -27.5534 -27.5381 -27.1547 -27.1458 -26.8263 -26.8214 -26.7619 -26.7605 -26.5447 -26.5413 -26.2486 -26.2478 -26.1177 -26.1151 -24.6584 -24.5989 -23.9107 -23.8699 -22.5558 -22.5453 -21.5847 -21.5150 -18.4629 -18.4504 -17.4304 -17.4137 -16.9174 -16.9021 -16.4651 -16.4568 -15.5021 -15.4351 -14.5234 -14.4852 -14.1367 -14.1356 -12.6687 -12.6682 -10.9602 -10.9530 -10.4727 -10.4498 -10.4337 -10.4067 -9.8123 -9.7966 -8.7987 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************************************************************************ -327.4169-327.4105-287.0978-287.0805-216.8462-216.8361-197.5039-197.4988 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9980 -58.9969 -56.3652 -56.3408 -45.2301 -45.2299 -45.0074 -45.0072 -44.8735 -44.8733 -43.3465 -43.3440 -43.2728 -43.2722 -42.1424 -42.1393 -32.7613 -32.7597 -29.5886 -29.5078 -28.0924 -27.9831 -27.9179 -27.9124 -27.5554 -27.5431 -27.1517 -27.1428 -26.8272 -26.8229 -26.7584 -26.7568 -26.5432 -26.5394 -26.2506 -26.2500 -26.1180 -26.1158 -24.6470 -24.5980 -23.9056 -23.8669 -22.5553 -22.5436 -21.6166 -21.4673 -18.5073 -18.3521 -17.3069 -17.3052 -16.8961 -16.8867 -16.4617 -16.4609 -15.5810 -15.5555 -14.4270 -14.4050 -14.1169 -14.1155 -12.7178 -12.7170 -10.9783 -10.9690 -10.4641 -10.4469 -10.4317 -10.3897 -9.8886 -9.8684 -8.7828 -8.7477 -7.2445 -7.2414 -6.9426 -6.9409 -5.6564 -5.6554 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11872 PWs) bands (ev): ************************************************************************ -327.4547-327.4530-287.1181-287.1121-216.8498-216.8454-197.5002-197.4991 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1269 -59.1258 -56.1403 -56.1237 -45.2300 -45.2299 -45.0075 -45.0075 -44.8734 -44.8733 -43.3452 -43.3442 -43.2730 -43.2727 -42.1445 -42.1433 -32.7665 -32.7582 -29.5228 -29.5125 -28.0819 -28.0340 -27.9378 -27.9357 -27.5644 -27.5618 -27.1440 -27.1399 -26.8294 -26.8281 -26.7500 -26.7491 -26.5400 -26.5379 -26.2578 -26.2578 -26.1236 -26.1232 -24.6247 -24.6112 -23.8919 -23.8770 -22.5541 -22.5477 -21.6141 -21.4773 -18.4066 -18.1777 -17.3826 -17.3738 -16.8710 -16.8707 -16.4665 -16.4539 -15.9417 -15.8358 -14.1963 -14.1799 -14.0620 -14.0615 -12.8374 -12.8366 -11.0391 -11.0319 -10.4604 -10.4458 -10.4352 -10.4214 -10.0841 -10.0783 -8.6311 -8.6077 -7.2441 -7.2436 -6.6553 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************************************************************************ -327.5030-327.5027-287.2367-287.2344-216.8876-216.8839-197.5241-197.5221 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.2565 -59.2551 -56.4751 -56.4680 -45.2300 -45.2299 -45.0076 -45.0075 -44.8733 -44.8733 -43.3453 -43.3450 -43.2732 -43.2731 -42.1462 -42.1458 -32.7645 -32.7615 -29.5185 -29.5164 -28.0718 -28.0555 -27.9394 -27.9386 -27.5671 -27.5664 -27.1425 -27.1411 -26.8296 -26.8291 -26.7489 -26.7486 -26.5393 -26.5386 -26.2604 -26.2602 -26.1247 -26.1246 -24.6262 -24.6215 -23.8932 -23.8883 -22.5559 -22.5538 -21.5827 -21.5367 -18.3175 -18.2315 -17.6764 -17.6737 -16.8745 -16.8743 -16.4636 -16.4586 -15.9523 -15.9118 -14.1658 -14.1589 -14.0556 -14.0555 -12.8520 -12.8517 -11.0469 -11.0442 -10.4610 -10.4533 -10.4367 -10.4355 -10.1139 -10.1113 -8.5958 -8.5875 -7.2485 -7.2475 -6.6192 -6.6186 -5.5416 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-65.4183 -59.3031 -59.3031 -56.6767 -56.6767 -45.2300 -45.2300 -45.0076 -45.0076 -44.8733 -44.8733 -43.3454 -43.3454 -43.2733 -43.2733 -42.1467 -42.1467 -32.7633 -32.7633 -29.5190 -29.5190 -28.0647 -28.0647 -27.9393 -27.9393 -27.5671 -27.5671 -27.1419 -27.1419 -26.8295 -26.8295 -26.7487 -26.7487 -26.5390 -26.5390 -26.2609 -26.2609 -26.1249 -26.1249 -24.6267 -24.6267 -23.8930 -23.8930 -22.5603 -22.5603 -21.5671 -21.5671 -18.2757 -18.2757 -17.7650 -17.7650 -16.8754 -16.8754 -16.4614 -16.4614 -15.9384 -15.9384 -14.1591 -14.1591 -14.0549 -14.0549 -12.8539 -12.8539 -11.0470 -11.0470 -10.4590 -10.4590 -10.4369 -10.4369 -10.1179 -10.1179 -8.5880 -8.5880 -7.2493 -7.2493 -6.6144 -6.6144 -5.5399 -5.5399 -5.4179 -5.4179 -5.3148 -5.3148 -3.6181 -3.6181 -3.0090 -3.0090 -2.9248 -2.9248 -2.6009 -2.6009 -2.0535 -2.0535 -1.6179 -1.6179 -1.1176 -1.1176 -0.5189 -0.5189 -0.3569 -0.3569 k = 0.0167 0.0096 0.0068 ( 11929 PWs) bands (ev): ************************************************************************ -327.5612-327.5607-287.2475-287.2410-216.8916-216.8880-197.5297-197.5290 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.2942 -59.2936 -56.5882 -56.5749 -45.2300 -45.2300 -45.0076 -45.0076 -44.8733 -44.8733 -43.3453 -43.3453 -43.2732 -43.2732 -42.1465 -42.1465 -32.7636 -32.7630 -29.5194 -29.5177 -28.0646 -28.0642 -27.9393 -27.9393 -27.5672 -27.5663 -27.1420 -27.1418 -26.8296 -26.8292 -26.7487 -26.7486 -26.5391 -26.5389 -26.2608 -26.2606 -26.1248 -26.1248 -24.6298 -24.6228 -23.8928 -23.8890 -22.5607 -22.5595 -21.5737 -21.5572 -18.2906 -18.2604 -17.7289 -17.7281 -16.8749 -16.8749 -16.4624 -16.4603 -15.9449 -15.9289 -14.1610 -14.1585 -14.0555 -14.0554 -12.8527 -12.8524 -11.0477 -11.0462 -10.4576 -10.4566 -10.4370 -10.4361 -10.1171 -10.1165 -8.5905 -8.5879 -7.2497 -7.2479 -6.6171 -6.6170 -5.5449 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-16.8727 -16.4634 -16.4591 -15.9479 -15.9147 -14.1639 -14.1594 -14.0572 -14.0571 -12.8486 -12.8482 -11.0484 -11.0457 -10.4528 -10.4512 -10.4366 -10.4343 -10.1148 -10.1129 -8.5950 -8.5898 -7.2500 -7.2459 -6.6249 -6.6248 -5.5550 -5.5491 -5.4060 -5.3968 -5.3175 -5.3162 -3.6205 -3.6179 -3.0068 -3.0016 -2.9201 -2.9190 -2.5991 -2.5968 -2.0537 -2.0533 -1.6288 -1.6103 -1.1072 -1.1059 -0.5169 -0.5158 -0.3518 -0.3508 k = 0.0500 0.0289 0.0204 ( 11900 PWs) bands (ev): ************************************************************************ -327.4926-327.4913-287.2348-287.2203-216.8779-216.8747-197.5134-197.5106 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1657 -59.1641 -56.4610 -56.4424 -45.2299 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3448 -43.3447 -43.2730 -43.2729 -42.1447 -42.1446 -32.7638 -32.7618 -29.5187 -29.5139 -28.0623 -28.0609 -27.9392 -27.9391 -27.5667 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************************************************************************ -327.4812-327.4781-287.1716-287.1652-216.8613-216.8589-197.5058-197.5038 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1485 -59.1475 -56.2593 -56.2363 -45.2299 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3447 -43.3446 -43.2730 -43.2729 -42.1445 -42.1445 -32.7642 -32.7611 -29.5212 -29.5128 -28.0611 -28.0589 -27.9391 -27.9390 -27.5661 -27.5621 -27.1418 -27.1411 -26.8293 -26.8274 -26.7487 -26.7486 -26.5392 -26.5384 -26.2598 -26.2594 -26.1235 -26.1234 -24.6390 -24.6045 -23.8923 -23.8739 -22.5567 -22.5510 -21.5936 -21.5125 -18.3614 -18.2127 -17.5523 -17.5232 -16.8736 -16.8730 -16.4664 -16.4566 -15.9419 -15.8679 -14.1838 -14.1725 -14.0695 -14.0694 -12.8231 -12.8219 -11.0520 -11.0458 -10.4397 -10.4369 -10.4237 -10.4095 -10.1091 -10.1068 -8.6228 -8.6107 -7.2551 -7.2462 -6.6787 -6.6786 -5.5964 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************************************************************************ -327.4156-327.4041-287.1433-287.1307-216.8508-216.8463-197.4889-197.4821 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9904 -58.9846 -56.0735 -56.0400 -45.2299 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3440 -43.3440 -43.2726 -43.2726 -42.1421 -42.1419 -32.7644 -32.7592 -29.5259 -29.5119 -28.0550 -28.0516 -27.9390 -27.9388 -27.5626 -27.5563 -27.1414 -27.1402 -26.8278 -26.8247 -26.7488 -26.7486 -26.5389 -26.5377 -26.2596 -26.2587 -26.1210 -26.1209 -24.6480 -24.5919 -23.8939 -23.8630 -22.5537 -22.5443 -21.6084 -21.4746 -18.4393 -18.2010 -17.4107 -17.3747 -16.8755 -16.8750 -16.4698 -16.4551 -15.8954 -15.7823 -14.2271 -14.2106 -14.0982 -14.0978 -12.7606 -12.7588 -11.0573 -11.0488 -10.4343 -10.4324 -10.3565 -10.3305 -10.0990 -10.0927 -8.6872 -8.6685 -7.2669 -7.2505 -6.8099 -6.8097 -5.6518 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************************************************************************ -327.4309-327.4236-287.1437-287.1370-216.8473-216.8404-197.4874-197.4859 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9993 -58.9966 -56.3396 -56.3012 -45.2299 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3441 -43.3440 -43.2727 -43.2727 -42.1423 -42.1420 -32.7647 -32.7584 -29.5370 -29.5200 -28.0503 -28.0462 -27.9390 -27.9388 -27.5598 -27.5517 -27.1410 -27.1396 -26.8254 -26.8216 -26.7490 -26.7487 -26.5387 -26.5372 -26.2610 -26.2599 -26.1176 -26.1175 -24.6563 -24.5885 -23.8968 -23.8596 -22.5561 -22.5446 -21.6257 -21.4621 -18.5134 -18.2325 -17.3834 -17.3678 -16.8831 -16.8824 -16.4722 -16.4564 -15.8152 -15.6854 -14.2871 -14.2700 -14.1346 -14.1342 -12.6778 -12.6759 -11.0618 -11.0538 -10.4285 -10.4272 -10.2705 -10.2294 -10.0840 -10.0675 -8.7753 -8.7538 -7.2815 -7.2592 -6.9840 -6.9831 -5.6988 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-2.7325 -2.3454 -2.2799 -2.2296 -2.2183 -1.5862 -1.4562 -0.8985 -0.8980 -0.4484 -0.4112 0.0649 0.1594 k = 0.3000 0.1732 0.1225 ( 11873 PWs) bands (ev): ************************************************************************ -327.4316-327.4291-287.1520-287.1490-216.8477-216.8416-197.4948-197.4929 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0062 -59.0044 -56.5475 -56.5210 -45.2299 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3442 -43.3440 -43.2727 -43.2727 -42.1424 -42.1423 -32.7642 -32.7581 -29.5481 -29.5322 -28.0432 -28.0396 -27.9389 -27.9387 -27.5546 -27.5467 -27.1404 -27.1390 -26.8216 -26.8179 -26.7493 -26.7490 -26.5382 -26.5367 -26.2627 -26.2613 -26.1129 -26.1128 -24.6610 -24.5954 -23.8938 -23.8579 -22.5589 -22.5474 -21.6252 -21.4640 -18.5741 -18.3075 -17.4087 -17.4039 -16.8917 -16.8916 -16.4736 -16.4601 -15.6843 -15.5643 -14.3722 -14.3590 -14.1799 -14.1799 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k = 0.3667 0.2117 0.1497 ( 11867 PWs) bands (ev): ************************************************************************ -327.4124-327.4021-287.1906-287.1754-216.8507-216.8492-197.4879-197.4860 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9714 -58.9710 -56.5750 -56.5609 -45.2299 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3440 -43.3439 -43.2727 -43.2726 -42.1419 -42.1417 -32.7630 -32.7583 -29.5533 -29.5406 -28.0375 -28.0347 -27.9387 -27.9386 -27.5506 -27.5444 -27.1396 -27.1385 -26.8185 -26.8157 -26.7494 -26.7492 -26.5376 -26.5364 -26.2632 -26.2620 -26.1095 -26.1095 -24.6544 -24.6034 -23.8907 -23.8618 -22.5549 -22.5458 -21.6044 -21.4776 -18.5866 -18.3809 -17.4181 -17.3888 -16.8971 -16.8962 -16.4731 -16.4634 -15.5753 -15.4831 -14.4358 -14.4293 -14.2095 -14.2089 -12.4917 -12.4904 -11.0666 -11.0636 -10.4141 -10.4135 -10.1456 -10.1207 -9.9025 -9.9007 -9.0038 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************************************************************************ -327.3968-327.3938-287.1566-287.1335-216.8437-216.8375-197.4787-197.4764 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9417 -58.9389 -56.4182 -56.3810 -45.2299 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3439 -43.3438 -43.2726 -43.2726 -42.1415 -42.1412 -32.7615 -32.7589 -29.5546 -29.5471 -28.0333 -28.0318 -27.9386 -27.9386 -27.5458 -27.5425 -27.1389 -27.1384 -26.8159 -26.8144 -26.7495 -26.7493 -26.5370 -26.5364 -26.2630 -26.2625 -26.1071 -26.1071 -24.6454 -24.6177 -23.8792 -23.8635 -22.5524 -22.5473 -21.5725 -21.5011 -18.5670 -18.4533 -17.3447 -17.3344 -16.8983 -16.8975 -16.4714 -16.4662 -15.4840 -15.4342 -14.4825 -14.4812 -14.2280 -14.2275 -12.4400 -12.4393 -11.0668 -11.0654 -10.4095 -10.4092 -10.1274 -10.1162 -9.8133 -9.8104 -9.0817 -9.0714 -7.4741 -7.4723 -7.2935 -7.2834 -5.7827 -5.7805 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-2.8510 -2.3977 -2.3977 -1.7596 -1.7596 -1.2296 -1.2296 -1.1436 -1.1436 -0.5497 -0.5497 0.0807 0.0807 k = 0.5000 0.2887 0.2041 ( 11900 PWs) bands (ev): ************************************************************************ -327.4454-327.4454-287.3113-287.3113-216.8886-216.8886-197.5067-197.5067 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0363 -59.0363 -57.0685 -57.0685 -45.2300 -45.2300 -45.0075 -45.0075 -44.8733 -44.8733 -43.3443 -43.3443 -43.2728 -43.2728 -42.1429 -42.1429 -32.7606 -32.7606 -29.5570 -29.5570 -28.0330 -28.0330 -27.9387 -27.9387 -27.5447 -27.5447 -27.1388 -27.1388 -26.8147 -26.8147 -26.7495 -26.7495 -26.5367 -26.5367 -26.2645 -26.2645 -26.1066 -26.1066 -24.6367 -24.6367 -23.8852 -23.8852 -22.5526 -22.5526 -21.5497 -21.5497 -18.5278 -18.5278 -17.5858 -17.5858 -16.9020 -16.9020 -16.4703 -16.4703 -15.4386 -15.4386 -14.5057 -14.5057 -14.2361 -14.2361 -12.4216 -12.4216 -11.0675 -11.0675 -10.4079 -10.4079 -10.1221 -10.1221 -9.7788 -9.7788 -9.1120 -9.1120 -7.5090 -7.5090 -7.2964 -7.2964 -5.7863 -5.7863 -5.4139 -5.4139 -4.7983 -4.7983 -3.6391 -3.6391 -2.9724 -2.9724 -2.8510 -2.8510 -2.3977 -2.3977 -1.7596 -1.7596 -1.2296 -1.2296 -1.1436 -1.1436 -0.5497 -0.5497 0.0807 0.0807 k = 0.5057 0.2723 0.2134 ( 11871 PWs) bands (ev): ************************************************************************ -327.3948-327.3903-287.2689-287.2552-216.8677-216.8657-197.4896-197.4867 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9636 -58.9624 -56.7984 -56.7740 -45.2300 -45.2300 -45.0075 -45.0075 -44.8733 -44.8733 -43.3451 -43.3428 -43.2740 -43.2714 -42.1419 -42.1415 -32.7608 -32.7596 -29.5600 -29.5488 -28.0361 -28.0277 -27.9405 -27.9364 -27.5449 -27.5420 -27.1433 -27.1342 -26.8149 -26.8143 -26.7501 -26.7490 -26.5384 -26.5358 -26.2644 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k = 0.5227 0.2231 0.2412 ( 11886 PWs) bands (ev): ************************************************************************ -327.4331-327.4245-287.2681-287.2607-216.8746-216.8717-197.5005-197.4964 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2788 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9930 -58.9916 -56.9626 -56.9202 -45.2300 -45.2299 -45.0076 -45.0074 -44.8734 -44.8733 -43.3481 -43.3388 -43.2786 -43.2684 -42.1428 -42.1414 -32.7627 -32.7581 -29.5778 -29.5336 -28.0477 -28.0155 -27.9451 -27.9290 -27.5457 -27.5340 -27.1602 -27.1240 -26.8152 -26.8130 -26.7530 -26.7486 -26.5497 -26.5400 -26.2629 -26.2546 -26.1078 -26.1067 -24.6552 -24.6111 -23.8879 -23.8760 -22.5659 -22.5387 -21.5565 -21.5366 -18.5581 -18.4870 -17.5058 -17.4821 -16.9043 -16.9004 -16.4732 -16.4659 -15.4627 -15.4107 -14.5336 -14.5000 -14.2325 -14.2109 -12.4173 -12.4162 -11.1216 -11.1133 -10.4368 -10.4174 -10.1146 -10.1012 -9.7575 -9.7517 -9.0732 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************************************************************************ -327.4707-327.4609-287.2496-287.2349-216.8761-216.8739-197.5129-197.5042 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2788 -66.2788 -66.2759 -66.2759 -66.0404 -66.0404 -66.0395 -66.0395 -65.4216 -65.4216 -65.4184 -65.4184 -59.0308 -59.0276 -57.0242 -56.9999 -45.2300 -45.2299 -45.0076 -45.0073 -44.8734 -44.8733 -43.3506 -43.3326 -43.2856 -43.2659 -42.1437 -42.1412 -32.7652 -32.7563 -29.5983 -29.5174 -28.0578 -28.0019 -27.9486 -27.9168 -27.5389 -27.5157 -27.1877 -27.1175 -26.8145 -26.8103 -26.7588 -26.7503 -26.5752 -26.5594 -26.2521 -26.2387 -26.1104 -26.1086 -24.6707 -24.5903 -23.8897 -23.8675 -22.5838 -22.5336 -21.5712 -21.5313 -18.5852 -18.4475 -17.5290 -17.4820 -16.9102 -16.9024 -16.4756 -16.4621 -15.4870 -15.3850 -14.5740 -14.5218 -14.2024 -14.1724 -12.4033 -12.4008 -11.2561 -11.2469 -10.4777 -10.4547 -10.0821 -10.0703 -9.7136 -9.7061 -8.9632 -8.9591 -7.5654 -7.5238 -7.2216 -7.1722 -5.7734 -5.7701 -5.4238 -5.4222 -4.7505 -4.7437 -3.6777 -3.6715 -3.3034 -3.2900 -2.7990 -2.6900 -2.3787 -2.3340 -1.7432 -1.7071 -1.3918 -1.3604 -0.9781 -0.9613 -0.6195 -0.5949 -0.0233 0.0272 k = 0.5511 0.1411 0.2876 ( 11908 PWs) bands (ev): ************************************************************************ -327.4859-327.4782-287.2633-287.2512-216.8808-216.8795-197.5156-197.5097 -94.9730 -94.9730 -94.9724 -94.9724 -73.6870 -73.6870 -66.2787 -66.2787 -66.2759 -66.2759 -66.0404 -66.0404 -66.0395 -66.0395 -65.4216 -65.4216 -65.4185 -65.4184 -59.0476 -59.0435 -57.1491 -57.1298 -45.2301 -45.2299 -45.0076 -45.0073 -44.8735 -44.8733 -43.3510 -43.3311 -43.2874 -43.2656 -42.1441 -42.1412 -32.7659 -32.7559 -29.6036 -29.5151 -28.0591 -27.9993 -27.9491 -27.9136 -27.5360 -27.5099 -27.1954 -27.1172 -26.8142 -26.8096 -26.7605 -26.7510 -26.5829 -26.5663 -26.2486 -26.2344 -26.1112 -26.1093 -24.6738 -24.5862 -23.8920 -23.8680 -22.5877 -22.5330 -21.5786 -21.5326 -18.5922 -18.4387 -17.5601 -17.5221 -16.9119 -16.9040 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-327.4715-327.4609-287.2372-287.2196-216.8717-216.8655-197.5044-197.5008 -94.9730 -94.9730 -94.9724 -94.9724 -73.6870 -73.6870 -66.2786 -66.2786 -66.2761 -66.2760 -66.0404 -66.0404 -66.0395 -66.0395 -65.4215 -65.4215 -65.4186 -65.4185 -59.0299 -59.0287 -56.9847 -56.9511 -45.2301 -45.2299 -45.0075 -45.0072 -44.8735 -44.8734 -43.3513 -43.3260 -43.2927 -43.2653 -42.1437 -42.1405 -32.7673 -32.7544 -29.6130 -29.5064 -28.0589 -27.9930 -27.9489 -27.9045 -27.5227 -27.4875 -27.2194 -27.1194 -26.8129 -26.8072 -26.7656 -26.7533 -26.6074 -26.5902 -26.2353 -26.2201 -26.1136 -26.1115 -24.6758 -24.5720 -23.8913 -23.8623 -22.5904 -22.5275 -21.5868 -21.5223 -18.6024 -18.4044 -17.5021 -17.4632 -16.9160 -16.9054 -16.4763 -16.4588 -15.5094 -15.3627 -14.6119 -14.5532 -14.1596 -14.1310 -12.3784 -12.3736 -11.4362 -11.4290 -10.5155 -10.4914 -10.0421 -10.0329 -9.6799 -9.6662 -8.8157 -8.8107 -7.5556 -7.5165 -7.1418 -7.0911 -5.7683 -5.7654 -5.4236 -5.4209 -4.6901 -4.6800 -3.7460 -3.7275 -3.4906 -3.4552 -2.8228 -2.7299 -2.3875 -2.3422 -1.7391 -1.6914 -1.3691 -1.3533 -0.9070 -0.8816 -0.7134 -0.6867 -0.0053 0.0265 k = 0.5739 0.0754 0.3247 ( 11907 PWs) bands (ev): ************************************************************************ -327.4889-327.4796-287.2459-287.2337-216.8796-216.8732-197.5124-197.5079 -94.9730 -94.9730 -94.9724 -94.9724 -73.6870 -73.6870 -66.2786 -66.2786 -66.2761 -66.2761 -66.0404 -66.0403 -66.0396 -66.0395 -65.4215 -65.4214 -65.4186 -65.4186 -59.0430 -59.0423 -57.0551 -57.0346 -45.2301 -45.2299 -45.0075 -45.0072 -44.8735 -44.8734 -43.3513 -43.3245 -43.2944 -43.2655 -42.1439 -42.1406 -32.7680 -32.7541 -29.6165 -29.5058 -28.0579 -27.9918 -27.9485 -27.9018 -27.5176 -27.4793 -27.2280 -27.1216 -26.8124 -26.8064 -26.7673 -26.7541 -26.6161 -26.5991 -26.2309 -26.2155 -26.1145 -26.1123 -24.6775 -24.5699 -23.8928 -23.8625 -22.5945 -22.5297 -21.5931 -21.5225 -18.6072 -18.3956 -17.5533 -17.5267 -16.9184 -16.9070 -16.4766 -16.4584 -15.5155 -15.3593 -14.6203 -14.5623 -14.1487 -14.1221 -12.3703 -12.3647 -11.4850 -11.4778 -10.5242 -10.4997 -10.0334 -10.0234 -9.6758 -9.6601 -8.7781 -8.7725 -7.5461 -7.5093 -7.1214 -7.0717 -5.7694 -5.7665 -5.4214 -5.4181 -4.6718 -4.6609 -3.7741 -3.7518 -3.5278 -3.4855 -2.8376 -2.7524 -2.3914 -2.3459 -1.7456 -1.6968 -1.3575 -1.3424 -0.8945 -0.8637 -0.7303 -0.7019 -0.0087 0.0185 k = 0.5795 0.0590 0.3340 ( 11903 PWs) bands (ev): ************************************************************************ -327.4781-327.4714-287.2358-287.2266-216.8759-216.8716-197.5088-197.5055 -94.9730 -94.9730 -94.9724 -94.9724 -73.6870 -73.6870 -66.2785 -66.2785 -66.2761 -66.2761 -66.0404 -66.0403 -66.0396 -66.0395 -65.4214 -65.4214 -65.4186 -65.4186 -59.0360 -59.0341 -57.0103 -56.9851 -45.2301 -45.2299 -45.0075 -45.0072 -44.8736 -44.8734 -43.3510 -43.3231 -43.2960 -43.2658 -42.1437 -42.1403 -32.7683 -32.7536 -29.6186 -29.5043 -28.0561 -27.9907 -27.9477 -27.8994 -27.5121 -27.4704 -27.2364 -27.1241 -26.8119 -26.8057 -26.7689 -26.7548 -26.6247 -26.6081 -26.2265 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-0.0347 k = 0.5966 0.0098 0.3619 ( 11919 PWs) bands (ev): ************************************************************************ -327.5121-327.5009-287.2538-287.2449-216.8849-216.8802-197.5243-197.5184 -94.9730 -94.9730 -94.9725 -94.9725 -73.6870 -73.6870 -66.2784 -66.2784 -66.2763 -66.2763 -66.0403 -66.0403 -66.0396 -66.0396 -65.4213 -65.4213 -65.4188 -65.4187 -59.0789 -59.0782 -57.1402 -57.1187 -45.2301 -45.2299 -45.0074 -45.0071 -44.8736 -44.8735 -43.3499 -43.3204 -43.2992 -43.2675 -42.1440 -42.1407 -32.7698 -32.7527 -29.6239 -29.5046 -28.0490 -27.9897 -27.9443 -27.8948 -27.4941 -27.4421 -27.2620 -27.1364 -26.8106 -26.8042 -26.7728 -26.7560 -26.6511 -26.6355 -26.2148 -26.1987 -26.1181 -26.1153 -24.6740 -24.5614 -23.8947 -23.8621 -22.5985 -22.5345 -21.6092 -21.5165 -18.6174 -18.3559 -17.6033 -17.5726 -16.9247 -16.9111 -16.4762 -16.4566 -15.5396 -15.3523 -14.6444 -14.5882 -14.1065 -14.0861 -12.3308 -12.3214 -11.6799 -11.6727 -10.5541 -10.5273 -10.0029 -9.9867 -9.6677 -9.6425 -8.6398 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************************************************************************ -327.5159-327.5039-287.2753-287.2506-216.8913-216.8822-197.5256-197.5198 -94.9730 -94.9730 -94.9725 -94.9725 -73.6870 -73.6870 -66.2782 -66.2782 -66.2765 -66.2765 -66.0403 -66.0402 -66.0397 -66.0397 -65.4211 -65.4211 -65.4189 -65.4189 -59.0926 -59.0912 -57.1581 -57.0814 -45.2301 -45.2300 -45.0073 -45.0071 -44.8737 -44.8736 -43.3468 -43.3222 -43.2976 -43.2713 -42.1436 -42.1409 -32.7711 -32.7519 -29.6228 -29.5104 -28.0353 -27.9918 -27.9362 -27.8941 -27.4654 -27.4032 -27.2910 -27.1632 -26.8103 -26.8044 -26.7735 -26.7545 -26.6850 -26.6690 -26.2017 -26.1846 -26.1218 -26.1176 -24.6633 -24.5573 -23.8968 -23.8645 -22.5944 -22.5414 -21.6237 -21.5089 -18.6191 -18.3183 -17.6603 -17.6289 -16.9303 -16.9146 -16.4752 -16.4558 -15.5665 -15.3603 -14.6523 -14.5994 -14.0703 -14.0559 -12.2836 -12.2690 -11.8582 -11.8521 -10.5764 -10.5483 -9.9852 -9.9603 -9.6782 -9.6430 -8.5296 -8.5199 -7.3739 -7.3613 -6.9378 -6.9065 -5.8306 -5.8270 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0.0921 k = 0.5577-0.0333 0.5182 ( 11901 PWs) bands (ev): ************************************************************************ -327.4665-327.4619-287.2149-287.2092-216.8738-216.8668-197.5142-197.5022 -94.9730 -94.9730 -94.9725 -94.9725 -73.6870 -73.6870 -66.2783 -66.2783 -66.2763 -66.2763 -66.0403 -66.0403 -66.0396 -66.0396 -65.4213 -65.4212 -65.4188 -65.4188 -59.0619 -59.0597 -56.7874 -56.7601 -45.2302 -45.2300 -45.0072 -45.0070 -44.8738 -44.8734 -43.3508 -43.3201 -43.2992 -43.2683 -42.1420 -42.1402 -32.7734 -32.7504 -29.6319 -29.4987 -28.0603 -27.9508 -27.9312 -27.8940 -27.4768 -27.4338 -27.2818 -27.1424 -26.8196 -26.8035 -26.7768 -26.7635 -26.6567 -26.6478 -26.2083 -26.1898 -26.1285 -26.1173 -24.6849 -24.5472 -23.8951 -23.8633 -22.5931 -22.5341 -21.6389 -21.4786 -18.6280 -18.2385 -17.5779 -17.5568 -16.9365 -16.9155 -16.4761 -16.4484 -15.5978 -15.3244 -14.6631 -14.6091 -14.0945 -14.0685 -12.3749 -12.3658 -11.6620 -11.6537 -10.5621 -10.5573 -9.9813 -9.9672 -9.7224 -9.6902 -8.5819 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************************************************************************ -327.4514-327.4471-287.1995-287.1897-216.8696-216.8642-197.5085-197.5012 -94.9730 -94.9730 -94.9725 -94.9725 -73.6870 -73.6870 -66.2785 -66.2784 -66.2762 -66.2762 -66.0403 -66.0403 -66.0396 -66.0396 -65.4214 -65.4213 -65.4187 -65.4187 -59.0489 -59.0439 -56.6871 -56.6574 -45.2303 -45.2300 -45.0071 -45.0069 -44.8739 -44.8734 -43.3530 -43.3218 -43.2974 -43.2668 -42.1416 -42.1392 -32.7744 -32.7500 -29.6401 -29.4905 -28.0701 -27.9463 -27.9176 -27.8880 -27.4862 -27.4551 -27.2717 -27.1321 -26.8240 -26.8048 -26.7790 -26.7684 -26.6378 -26.6292 -26.2134 -26.1946 -26.1326 -26.1177 -24.6979 -24.5471 -23.8969 -23.8646 -22.5916 -22.5307 -21.6439 -21.4688 -18.6185 -18.2042 -17.5429 -17.5220 -16.9407 -16.9198 -16.4759 -16.4431 -15.6013 -15.3045 -14.6731 -14.6220 -14.1086 -14.0797 -12.4302 -12.4243 -11.5214 -11.5087 -10.5718 -10.5642 -10.0184 -10.0026 -9.7131 -9.6865 -8.6154 -8.6053 -7.3940 -7.3784 -6.9313 -6.9070 -5.9431 -5.9346 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0.0442 k = 0.5000 0.2194 0.3021 ( 11900 PWs) bands (ev): ************************************************************************ -327.4504-327.4465-287.2790-287.2682-216.8851-216.8819-197.5123-197.5072 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0500 -59.0451 -56.9042 -56.8886 -45.2301 -45.2299 -45.0075 -45.0074 -44.8734 -44.8733 -43.3482 -43.3399 -43.2778 -43.2689 -42.1437 -42.1418 -32.7653 -32.7564 -29.5970 -29.5196 -28.0671 -27.9968 -27.9412 -27.9248 -27.5480 -27.5341 -27.1596 -27.1268 -26.8158 -26.8134 -26.7544 -26.7504 -26.5486 -26.5400 -26.2626 -26.2554 -26.1094 -26.1076 -24.6578 -24.6166 -23.8894 -23.8750 -22.5664 -22.5418 -21.5760 -21.5270 -18.5951 -18.4411 -17.5814 -17.5668 -16.9121 -16.9014 -16.4748 -16.4629 -15.4855 -15.3752 -14.5456 -14.5120 -14.2316 -14.2136 -12.4238 -12.4228 -11.0983 -11.0903 -10.4407 -10.4228 -10.1611 -10.1412 -9.7349 -9.7284 -9.0513 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************************************************************************ -327.4104-327.4056-287.2694-287.2646-216.8771-216.8730-197.4937-197.4897 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9966 -58.9936 -56.7991 -56.7806 -45.2300 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3455 -43.3427 -43.2743 -43.2713 -42.1426 -42.1419 -32.7619 -32.7588 -29.5691 -29.5413 -28.0452 -28.0194 -27.9405 -27.9354 -27.5462 -27.5414 -27.1445 -27.1337 -26.8150 -26.8143 -26.7505 -26.7491 -26.5391 -26.5360 -26.2646 -26.2620 -26.1070 -26.1064 -24.6421 -24.6283 -23.8835 -23.8785 -22.5535 -22.5451 -21.5504 -21.5368 -18.5497 -18.4969 -17.5173 -17.5056 -16.9035 -16.9000 -16.4718 -16.4677 -15.4545 -15.4171 -14.5134 -14.5007 -14.2375 -14.2304 -12.4219 -12.4215 -11.0719 -11.0685 -10.4138 -10.4064 -10.1310 -10.1215 -9.7732 -9.7688 -9.1047 -9.1031 -7.5157 -7.5037 -7.2987 -7.2856 -5.7897 -5.7884 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-327.4037-327.4030-287.2517-287.2512-216.8659-216.8653-197.4812-197.4811 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9589 -58.9561 -56.7817 -56.7780 -45.2300 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3441 -43.3439 -43.2727 -43.2726 -42.1418 -42.1415 -32.7610 -32.7594 -29.5612 -29.5467 -28.0390 -28.0246 -27.9388 -27.9379 -27.5448 -27.5428 -27.1391 -27.1382 -26.8147 -26.8145 -26.7496 -26.7494 -26.5369 -26.5364 -26.2631 -26.2630 -26.1066 -26.1063 -24.6326 -24.6301 -23.8819 -23.8797 -22.5498 -22.5496 -21.5444 -21.5370 -18.5364 -18.5084 -17.4752 -17.4734 -16.9016 -16.8992 -16.4708 -16.4684 -15.4461 -15.4248 -14.5064 -14.5022 -14.2352 -14.2351 -12.4218 -12.4217 -11.0670 -11.0659 -10.4084 -10.4074 -10.1258 -10.1206 -9.7772 -9.7746 -9.1096 -9.1095 -7.5089 -7.5084 -7.2941 -7.2940 -5.7876 -5.7870 -5.4140 -5.4134 -4.7972 -4.7964 -3.6404 -3.6399 -2.9730 -2.9716 -2.8560 -2.8525 -2.3948 -2.3941 -1.7579 -1.7567 -1.2332 -1.2232 -1.1437 -1.1435 -0.5523 -0.5510 0.0698 0.0956 k = 0.4886 0.2821 0.2412 ( 11878 PWs) bands (ev): ************************************************************************ -327.4064-327.4014-287.2659-287.2584-216.8748-216.8719-197.4928-197.4895 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9934 -58.9923 -56.7991 -56.7807 -45.2300 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3444 -43.3439 -43.2728 -43.2726 -42.1425 -42.1419 -32.7620 -32.7587 -29.5701 -29.5403 -28.0468 -28.0179 -27.9387 -27.9370 -27.5461 -27.5421 -27.1397 -27.1380 -26.8149 -26.8145 -26.7500 -26.7496 -26.5373 -26.5364 -26.2639 -26.2634 -26.1070 -26.1064 -24.6372 -24.6328 -23.8835 -23.8794 -22.5485 -22.5480 -21.5513 -21.5363 -18.5524 -18.4942 -17.4897 -17.4784 -16.9036 -16.8992 -16.4718 -16.4674 -15.4561 -15.4150 -14.5103 -14.5020 -14.2350 -14.2347 -12.4224 -12.4223 -11.0662 -11.0641 -10.4094 -10.4074 -10.1353 -10.1252 -9.7732 -9.7685 -9.1058 -9.1056 -7.5084 -7.5075 -7.2947 -7.2942 -5.7915 -5.7902 -5.4138 -5.4126 -4.7933 -4.7917 -3.6460 -3.6451 -2.9754 -2.9721 -2.8694 -2.8631 -2.3876 -2.3859 -1.7543 -1.7523 -1.2353 -1.2154 -1.1441 -1.1438 -0.5598 -0.5568 0.0549 0.1015 k = 0.4830 0.2788 0.2598 ( 11876 PWs) bands (ev): ************************************************************************ -327.4128-327.4013-287.2542-287.2429-216.8711-216.8662-197.4940-197.4916 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -58.9662 -58.9658 -56.7877 -56.7549 -45.2300 -45.2299 -45.0075 -45.0075 -44.8733 -44.8733 -43.3445 -43.3437 -43.2728 -43.2725 -42.1421 -42.1413 -32.7628 -32.7579 -29.5767 -29.5326 -28.0530 -28.0105 -27.9380 -27.9357 -27.5468 -27.5409 -27.1406 -27.1380 -26.8151 -26.8144 -26.7505 -26.7498 -26.5378 -26.5365 -26.2632 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k = 0.4659 0.2690 0.3155 ( 11891 PWs) bands (ev): ************************************************************************ -327.4342-327.4220-287.2606-287.2518-216.8777-216.8731-197.5032-197.5020 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0349 -59.0283 -56.7621 -56.7502 -45.2301 -45.2299 -45.0075 -45.0074 -44.8734 -44.8733 -43.3455 -43.3438 -43.2729 -43.2725 -42.1433 -42.1415 -32.7656 -32.7560 -29.5996 -29.5165 -28.0716 -27.9932 -27.9326 -27.9306 -27.5499 -27.5384 -27.1437 -27.1388 -26.8158 -26.8146 -26.7527 -26.7516 -26.5398 -26.5373 -26.2622 -26.2616 -26.1093 -26.1076 -24.6422 -24.6302 -23.8886 -23.8768 -22.5524 -22.5513 -21.5762 -21.5244 -18.6017 -18.4299 -17.5452 -17.5451 -16.9131 -16.9014 -16.4748 -16.4623 -15.4865 -15.3662 -14.5374 -14.5133 -14.2316 -14.2311 -12.4293 -12.4290 -11.0518 -11.0464 -10.4160 -10.4104 -10.2051 -10.1819 -9.7341 -9.7265 -9.0649 -9.0646 -7.5014 -7.4988 -7.2989 -7.2985 -5.8254 -5.8215 -5.4106 -5.4074 -4.7535 -4.7496 -3.6994 -3.6953 -3.0263 -3.0091 -2.9546 -2.9455 -2.3121 -2.3060 -1.7143 -1.7098 -1.2356 -1.1778 -1.1463 -1.1462 -0.6107 -0.5912 0.0232 0.0790 k = 0.4602 0.2657 0.3340 ( 11909 PWs) bands (ev): ************************************************************************ -327.4695-327.4556-287.2890-287.2770-216.8911-216.8875-197.5201-197.5199 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0496 -59.0423 -56.9678 -56.9645 -45.2301 -45.2299 -45.0075 -45.0074 -44.8734 -44.8733 -43.3457 -43.3439 -43.2730 -43.2725 -42.1435 -42.1415 -32.7665 -32.7555 -29.6074 -29.5129 -28.0764 -27.9886 -27.9297 -27.9286 -27.5507 -27.5375 -27.1451 -27.1395 -26.8162 -26.8147 -26.7538 -26.7525 -26.5407 -26.5379 -26.2619 -26.2611 -26.1101 -26.1082 -24.6468 -24.6330 -23.8915 -23.8781 -22.5555 -22.5542 -21.5869 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************************************************************************ -327.4561-327.4516-287.2510-287.2418-216.8796-216.8700-197.5134-197.5107 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0294 -59.0252 -56.7881 -56.7582 -45.2302 -45.2299 -45.0075 -45.0073 -44.8735 -44.8733 -43.3464 -43.3441 -43.2729 -43.2724 -42.1431 -42.1403 -32.7687 -32.7535 -29.6223 -29.4996 -28.0853 -27.9785 -27.9210 -27.9173 -27.5508 -27.5325 -27.1494 -27.1418 -26.8171 -26.8150 -26.7573 -26.7558 -26.5434 -26.5398 -26.2573 -26.2565 -26.1126 -26.1102 -24.6492 -24.6291 -23.8935 -23.8756 -22.5550 -22.5535 -21.5992 -21.5094 -18.6303 -18.3634 -17.5764 -17.5606 -16.9231 -16.9058 -16.4757 -16.4557 -15.5062 -15.3098 -14.5761 -14.5437 -14.2242 -14.2236 -12.4424 -12.4420 -11.0220 -11.0139 -10.4260 -10.4177 -10.2944 -10.2658 -9.6864 -9.6820 -8.9954 -8.9937 -7.4860 -7.4822 -7.3031 -7.3027 -5.8687 -5.8625 -5.4039 -5.3994 -4.6922 -4.6877 -3.7923 -3.7804 -3.2231 -3.1937 -2.9668 -2.9574 -2.1872 -2.1784 -1.6557 -1.6514 -1.2540 -1.1701 -1.1451 -1.1450 -0.6309 -0.5791 0.0192 0.0571 k = 0.4375 0.2526 0.4082 ( 11900 PWs) bands (ev): ************************************************************************ -327.4641-327.4608-287.2485-287.2446-216.8796-216.8699-197.5136-197.5115 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0187 -59.0141 -56.8403 -56.8285 -45.2302 -45.2299 -45.0074 -45.0072 -44.8735 -44.8733 -43.3466 -43.3441 -43.2729 -43.2723 -42.1428 -42.1400 -32.7695 -32.7530 -29.6273 -29.4965 -28.0867 -27.9764 -27.9182 -27.9125 -27.5510 -27.5314 -27.1510 -27.1429 -26.8175 -26.8151 -26.7587 -26.7571 -26.5443 -26.5407 -26.2558 -26.2550 -26.1136 -26.1111 -24.6517 -24.6284 -23.8944 -23.8749 -22.5563 -22.5546 -21.6040 -21.5066 -18.6362 -18.3479 -17.5739 -17.5674 -16.9255 -16.9071 -16.4757 -16.4540 -15.5096 -15.2958 -14.5869 -14.5539 -14.2218 -14.2212 -12.4466 -12.4461 -11.0122 -11.0038 -10.4288 -10.4201 -10.3169 -10.2877 -9.6760 -9.6727 -8.9760 -8.9738 -7.4808 -7.4768 -7.3040 -7.3037 -5.8777 -5.8711 -5.4019 -5.3972 -4.6764 -4.6719 -3.8210 -3.8065 -3.2800 -3.2479 -2.9658 -2.9561 -2.1525 -2.1437 -1.6428 -1.6396 -1.2616 -1.1758 -1.1420 -1.1417 -0.6278 -0.5671 0.0211 0.0478 k = 0.4318 0.2493 0.4268 ( 11896 PWs) bands (ev): ************************************************************************ -327.4612-327.4609-287.2247-287.2207-216.8762-216.8633-197.5130-197.5093 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0105 -59.0053 -56.7612 -56.7340 -45.2302 -45.2299 -45.0074 -45.0072 -44.8735 -44.8733 -43.3467 -43.3442 -43.2729 -43.2723 -42.1425 -42.1396 -32.7701 -32.7524 -29.6310 -29.4936 -28.0873 -27.9749 -27.9153 -27.9077 -27.5507 -27.5300 -27.1526 -27.1441 -26.8179 -26.8153 -26.7601 -26.7585 -26.5453 -26.5416 -26.2542 -26.2532 -26.1146 -26.1119 -24.6522 -24.6262 -23.8958 -23.8748 -22.5565 -22.5546 -21.6066 -21.5009 -18.6385 -18.3305 -17.5416 -17.5368 -16.9270 -16.9084 -16.4755 -16.4522 -15.5116 -15.2809 -14.5975 -14.5644 -14.2191 -14.2184 -12.4511 -12.4507 -11.0014 -10.9928 -10.4318 -10.4227 -10.3388 -10.3090 -9.6653 -9.6635 -8.9560 -8.9535 -7.4750 -7.4708 -7.3042 -7.3041 -5.8851 -5.8782 -5.3998 -5.3949 -4.6609 -4.6567 -3.8520 -3.8344 -3.3370 -3.3020 -2.9635 -2.9537 -2.1177 -2.1091 -1.6321 -1.6302 -1.2687 -1.1829 -1.1371 -1.1363 -0.6232 -0.5535 0.0256 0.0379 k = 0.4261 0.2460 0.4454 ( 11907 PWs) bands (ev): ************************************************************************ -327.4815-327.4807-287.2498-287.2308-216.8848-216.8732-197.5239-197.5193 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0588 -59.0550 -56.8440 -56.8086 -45.2302 -45.2300 -45.0074 -45.0072 -44.8735 -44.8734 -43.3472 -43.3446 -43.2729 -43.2723 -42.1432 -42.1400 -32.7710 -32.7522 -29.6353 -29.4934 -28.0878 -27.9741 -27.9127 -27.9034 -27.5514 -27.5299 -27.1542 -27.1455 -26.8184 -26.8156 -26.7615 -26.7600 -26.5462 -26.5425 -26.2532 -26.2523 -26.1157 -26.1130 -24.6564 -24.6274 -23.8985 -23.8762 -22.5579 -22.5560 -21.6134 -21.4994 -18.6415 -18.3158 -17.5754 -17.5608 -16.9304 -16.9117 -16.4755 -16.4509 -15.5142 -15.2677 -14.6093 -14.5762 -14.2166 -14.2157 -12.4560 -12.4555 -10.9902 -10.9815 -10.4348 -10.4255 -10.3606 -10.3306 -9.6568 -9.6555 -8.9372 -8.9343 -7.4687 -7.4644 -7.3047 -7.3039 -5.8909 -5.8838 -5.3977 -5.3928 -4.6463 -4.6423 -3.8863 -3.8654 -3.3933 -3.3553 -2.9604 -2.9508 -2.0838 -2.0757 -1.6246 -1.6243 -1.2755 -1.1906 -1.1299 -1.1286 -0.6188 -0.5398 0.0194 0.0274 k = 0.4205 0.2427 0.4639 ( 11903 PWs) bands (ev): ************************************************************************ -327.4787-327.4719-287.2451-287.2299-216.8794-216.8730-197.5195-197.5192 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0444 -59.0426 -56.7821 -56.7656 -45.2303 -45.2300 -45.0073 -45.0071 -44.8735 -44.8734 -43.3473 -43.3447 -43.2729 -43.2723 -42.1428 -42.1396 -32.7716 -32.7517 -29.6380 -29.4915 -28.0868 -27.9734 -27.9097 -27.8989 -27.5511 -27.5289 -27.1558 -27.1469 -26.8188 -26.8158 -26.7629 -26.7614 -26.5471 -26.5435 -26.2514 -26.2504 -26.1167 -26.1140 -24.6574 -24.6254 -23.8990 -23.8756 -22.5581 -22.5559 -21.6138 -21.4946 -18.6427 -18.2988 -17.5737 -17.5681 -16.9329 -16.9134 -16.4752 -16.4491 -15.5153 -15.2539 -14.6204 -14.5889 -14.2137 -14.2129 -12.4611 -12.4606 -10.9781 -10.9695 -10.4378 -10.4284 -10.3815 -10.3512 -9.6487 -9.6484 -8.9183 -8.9152 -7.4618 -7.4575 -7.3042 -7.3039 -5.8949 -5.8875 -5.3956 -5.3906 -4.6324 -4.6287 -3.9233 -3.8992 -3.4461 -3.4055 -2.9561 -2.9465 -2.0506 -2.0435 -1.6221 -1.6200 -1.2796 -1.1973 -1.1202 -1.1184 -0.6156 -0.5273 -0.0083 -0.0044 k = 0.4148 0.2395 0.4825 ( 11909 PWs) bands (ev): ************************************************************************ -327.4928-327.4868-287.2481-287.2303-216.8822-216.8770-197.5228-197.5206 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0506 -59.0470 -56.8216 -56.7979 -45.2303 -45.2300 -45.0073 -45.0071 -44.8735 -44.8734 -43.3476 -43.3449 -43.2729 -43.2723 -42.1427 -42.1395 -32.7722 -32.7513 -29.6413 -29.4914 -28.0851 -27.9731 -27.9067 -27.8948 -27.5507 -27.5281 -27.1574 -27.1486 -26.8193 -26.8160 -26.7644 -26.7630 -26.5479 -26.5445 -26.2500 -26.2488 -26.1178 -26.1151 -24.6607 -24.6250 -23.9007 -23.8761 -22.5602 -22.5579 -21.6192 -21.4940 -18.6444 -18.2842 -17.6000 -17.5911 -16.9373 -16.9174 -16.4750 -16.4477 -15.5166 -15.2415 -14.6318 -14.6021 -14.2108 -14.2100 -12.4665 -12.4660 -10.9654 -10.9571 -10.4409 -10.4317 -10.4016 -10.3715 -9.6426 -9.6414 -8.9009 -8.8972 -7.4544 -7.4500 -7.3034 -7.3032 -5.8968 -5.8893 -5.3936 -5.3886 -4.6197 -4.6164 -3.9636 -3.9366 -3.4953 -3.4523 -2.9512 -2.9418 -2.0194 -2.0136 -1.6241 -1.6196 -1.2814 -1.2029 -1.1080 -1.1057 -0.6147 -0.5175 -0.0277 -0.0242 k = 0.4091 0.2362 0.5010 ( 11911 PWs) bands (ev): ************************************************************************ -327.4910-327.4882-287.2450-287.2366-216.8823-216.8793-197.5235-197.5214 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0688 -59.0671 -56.7971 -56.7898 -45.2303 -45.2300 -45.0073 -45.0070 -44.8736 -44.8734 -43.3478 -43.3452 -43.2729 -43.2723 -42.1427 -42.1397 -32.7728 -32.7511 -29.6440 -29.4920 -28.0829 -27.9733 -27.9039 -27.8912 -27.5503 -27.5276 -27.1590 -27.1502 -26.8198 -26.8163 -26.7658 -26.7645 -26.5488 -26.5455 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-44.8734 -43.3481 -43.3456 -43.2729 -43.2723 -42.1429 -42.1399 -32.7734 -32.7508 -29.6463 -29.4938 -28.0800 -27.9738 -27.9011 -27.8879 -27.5499 -27.5273 -27.1605 -27.1520 -26.8203 -26.8166 -26.7673 -26.7660 -26.5496 -26.5466 -26.2476 -26.2462 -26.1199 -26.1173 -24.6675 -24.6253 -23.9052 -23.8789 -22.5609 -22.5583 -21.6289 -21.4951 -18.6440 -18.2591 -17.6316 -17.6250 -16.9450 -16.9241 -16.4742 -16.4451 -15.5193 -15.2211 -14.6529 -14.6285 -14.2046 -14.2038 -12.4780 -12.4776 -10.9387 -10.9321 -10.4471 -10.4437 -10.4334 -10.4099 -9.6332 -9.6296 -8.8699 -8.8659 -7.4378 -7.4334 -7.2994 -7.2991 -5.8947 -5.8872 -5.3895 -5.3847 -4.5989 -4.5967 -4.0523 -4.0222 -3.5782 -3.5326 -2.9385 -2.9301 -1.9634 -1.9614 -1.6400 -1.6313 -1.2759 -1.2071 -1.0765 -1.0736 -0.6221 -0.5098 -0.0647 -0.0645 k = 0.3977 0.2296 0.5381 ( 11921 PWs) bands (ev): ************************************************************************ -327.5071-327.5040-287.2679-287.2595-216.8954-216.8893-197.5289-197.5284 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0979 -59.0966 -56.9848 -56.9831 -45.2303 -45.2301 -45.0072 -45.0070 -44.8736 -44.8734 -43.3482 -43.3458 -43.2729 -43.2723 -42.1427 -42.1400 -32.7739 -32.7506 -29.6475 -29.4951 -28.0765 -27.9746 -27.8981 -27.8848 -27.5494 -27.5274 -27.1618 -27.1538 -26.8208 -26.8170 -26.7686 -26.7675 -26.5502 -26.5476 -26.2464 -26.2449 -26.1211 -26.1185 -24.6703 -24.6249 -23.9067 -23.8795 -22.5605 -22.5578 -21.6327 -21.4939 -18.6417 -18.2461 -17.6451 -17.6366 -16.9483 -16.9282 -16.4737 -16.4439 -15.5203 -15.2127 -14.6625 -14.6408 -14.2013 -14.2005 -12.4841 -12.4838 -10.9250 -10.9198 -10.4588 -10.4506 -10.4386 -10.4275 -9.6294 -9.6248 -8.8568 -8.8524 -7.4286 -7.4244 -7.2961 -7.2955 -5.8908 -5.8835 -5.3877 -5.3830 -4.5916 -4.5901 -4.0993 -4.0688 -3.6109 -3.5657 -2.9309 -2.9231 -1.9393 -1.9391 -1.6533 -1.6427 -1.2685 -1.2053 -1.0579 -1.0548 -0.6303 -0.5128 -0.0794 -0.0788 k = 0.3920 0.2263 0.5567 ( 11913 PWs) bands (ev): ************************************************************************ -327.4930-327.4923-287.2527-287.2494-216.8896-216.8860-197.5213-197.5211 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.0841 -59.0824 -56.9513 -56.9366 -45.2303 -45.2301 -45.0071 -45.0069 -44.8736 -44.8734 -43.3483 -43.3460 -43.2728 -43.2723 -42.1421 -42.1397 -32.7743 -32.7503 -29.6473 -29.4957 -28.0719 -27.9756 -27.8951 -27.8818 -27.5479 -27.5265 -27.1629 -27.1556 -26.8213 -26.8173 -26.7699 -26.7689 -26.5508 -26.5485 -26.2444 -26.2430 -26.1220 -26.1196 -24.6721 -24.6235 -23.9071 -23.8795 -22.5591 -22.5564 -21.6335 -21.4902 -18.6372 -18.2309 -17.6110 -17.5873 -16.9490 -16.9280 -16.4731 -16.4425 -15.5211 -15.2053 -14.6701 -14.6512 -14.1975 -14.1969 -12.4904 -12.4901 -10.9108 -10.9072 -10.4742 -10.4555 -10.4422 -10.4419 -9.6255 -9.6197 -8.8448 -8.8401 -7.4189 -7.4148 -7.2911 -7.2901 -5.8851 -5.8780 -5.3859 -5.3814 -4.5872 -4.5867 -4.1452 -4.1154 -3.6379 -3.5938 -2.9225 -2.9154 -1.9199 -1.9175 -1.6695 -1.6574 -1.2583 -1.2012 -1.0378 -1.0347 -0.6412 -0.5203 -0.0914 -0.0901 k = 0.3864 0.2231 0.5753 ( 11919 PWs) bands (ev): ************************************************************************ -327.5096-327.5071-287.2532-287.2527-216.8949-216.8888-197.5285-197.5279 -94.9731 -94.9731 -94.9724 -94.9724 -73.6870 -73.6870 -66.2789 -66.2789 -66.2758 -66.2758 -66.0404 -66.0404 -66.0395 -66.0395 -65.4217 -65.4217 -65.4183 -65.4183 -59.1028 -59.1003 -57.0034 -56.9952 -45.2303 -45.2301 -45.0071 -45.0069 -44.8736 -44.8735 -43.3485 -43.3463 -43.2728 -43.2723 -42.1421 -42.1399 -32.7748 -32.7501 -29.6472 -29.4985 -28.0673 -27.9771 -27.8924 -27.8796 -27.5470 -27.5271 -27.1640 -27.1576 -26.8219 -26.8177 -26.7711 -26.7703 -26.5514 -26.5496 -26.2434 -26.2420 -26.1231 -26.1207 -24.6746 -24.6226 -23.9085 -23.8806 -22.5605 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************************************************************************ -327.5284-327.5218-287.2788-287.2569-216.8951-216.8889-197.5306-197.5269 -94.9730 -94.9730 -94.9725 -94.9725 -73.6870 -73.6870 -66.2781 -66.2781 -66.2765 -66.2765 -66.0402 -66.0402 -66.0397 -66.0397 -65.4211 -65.4211 -65.4189 -65.4189 -59.1004 -59.0994 -57.2221 -57.1536 -45.2301 -45.2300 -45.0073 -45.0071 -44.8737 -44.8736 -43.3458 -43.3236 -43.2963 -43.2725 -42.1435 -42.1411 -32.7714 -32.7517 -29.6218 -29.5132 -28.0316 -27.9930 -27.9337 -27.8951 -27.4578 -27.3958 -27.2952 -27.1718 -26.8106 -26.8049 -26.7726 -26.7535 -26.6927 -26.6764 -26.1993 -26.1821 -26.1227 -26.1182 -24.6613 -24.5584 -23.8972 -23.8652 -22.5948 -22.5460 -21.6293 -21.5088 -18.6195 -18.3105 -17.6827 -17.6590 -16.9319 -16.9158 -16.4750 -16.4558 -15.5743 -15.3656 -14.6513 -14.5995 -14.0626 -14.0497 -12.2726 -12.2567 -11.8965 -11.8912 -10.5811 -10.5530 -9.9833 -9.9563 -9.6839 -9.6463 -8.5064 -8.4965 -7.3475 -7.3376 -6.9121 -6.8842 -5.8436 -5.8405 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-0.2279 -0.1363 k = 0.5385-0.2221 0.4082 ( 11886 PWs) bands (ev): ************************************************************************ -327.4553-327.4520-287.1743-287.1679-216.8633-216.8596-197.4944-197.4931 -94.9729 -94.9729 -94.9725 -94.9725 -73.6870 -73.6870 -66.2780 -66.2780 -66.2767 -66.2767 -66.0402 -66.0402 -66.0397 -66.0397 -65.4210 -65.4210 -65.4191 -65.4191 -59.0317 -59.0298 -56.6795 -56.6560 -45.2300 -45.2300 -45.0071 -45.0071 -44.8737 -44.8736 -43.3390 -43.3317 -43.2874 -43.2796 -42.1413 -42.1404 -32.7648 -32.7569 -29.5868 -29.5468 -28.0121 -28.0002 -27.9179 -27.9044 -27.4182 -27.3914 -27.2731 -27.2235 -26.8115 -26.8091 -26.7618 -26.7504 -26.7168 -26.7063 -26.1839 -26.1764 -26.1214 -26.1190 -24.6184 -24.5780 -23.8803 -23.8672 -22.5700 -22.5536 -21.5778 -21.5337 -18.5168 -18.4022 -17.4982 -17.4852 -16.9220 -16.9135 -16.4693 -16.4625 -15.4866 -15.4089 -14.6467 -14.6239 -14.0283 -14.0239 -12.2654 -12.2574 -12.0046 -12.0004 -10.5855 -10.5746 -9.9403 -9.9160 -9.7492 -9.7176 -8.4604 -8.4553 -7.1821 -7.1748 -6.6839 -6.6791 -5.8823 -5.8809 -5.2899 -5.2864 -4.6057 -4.5962 -4.2139 -4.2086 -3.7056 -3.6856 -3.0281 -3.0148 -2.3494 -2.3253 -2.1228 -2.1133 -1.3185 -1.3013 -0.8702 -0.8295 -0.5041 -0.4819 -0.2443 -0.1574 k = 0.5288-0.2387 0.4082 ( 11886 PWs) bands (ev): ************************************************************************ -327.4603-327.4497-287.1830-287.1606-216.8640-216.8571-197.4985-197.4893 -94.9729 -94.9729 -94.9725 -94.9725 -73.6870 -73.6870 -66.2779 -66.2779 -66.2767 -66.2767 -66.0402 -66.0402 -66.0397 -66.0397 -65.4210 -65.4210 -65.4191 -65.4191 -59.0202 -59.0190 -56.7015 -56.6543 -45.2300 -45.2300 -45.0071 -45.0071 -44.8737 -44.8736 -43.3381 -43.3327 -43.2863 -43.2804 -42.1411 -42.1403 -32.7639 -32.7578 -29.5825 -29.5519 -28.0102 -28.0013 -27.9161 -27.9059 -27.4144 -27.3940 -27.2674 -27.2299 -26.8114 -26.8095 -26.7602 -26.7513 -26.7170 -26.7087 -26.1824 -26.1767 -26.1211 -26.1192 -24.6128 -24.5822 -23.8795 -23.8698 -22.5679 -22.5556 -21.5735 -21.5400 -18.5033 -18.4168 -17.4940 -17.4742 -16.9205 -16.9141 -16.4686 -16.4635 -15.4767 -15.4179 -14.6441 -14.6268 -14.0263 -14.0227 -12.2652 -12.2591 -12.0090 -12.0057 -10.5843 -10.5762 -9.9351 -9.9153 -9.7513 -9.7270 -8.4579 -8.4539 -7.1735 -7.1681 -6.6659 -6.6622 -5.8855 -5.8843 -5.2862 -5.2836 -4.6240 -4.6167 -4.2074 -4.2033 -3.7087 -3.6935 -3.0245 -3.0143 -2.3429 -2.3238 -2.1361 -2.1284 -1.3124 -1.2990 -0.8644 -0.8332 -0.4904 -0.4665 -0.2575 -0.1811 k = 0.5192-0.2554 0.4082 ( 11878 PWs) bands (ev): ************************************************************************ -327.4470-327.4398-287.1602-287.1560-216.8580-216.8512-197.4899-197.4860 -94.9729 -94.9729 -94.9725 -94.9725 -73.6870 -73.6870 -66.2779 -66.2779 -66.2767 -66.2767 -66.0402 -66.0402 -66.0397 -66.0397 -65.4210 -65.4209 -65.4191 -65.4191 -59.0049 -59.0042 -56.6114 -56.5774 -45.2300 -45.2300 -45.0071 -45.0071 -44.8737 -44.8736 -43.3372 -43.3336 -43.2853 -43.2813 -42.1406 -42.1402 -32.7628 -32.7587 -29.5770 -29.5562 -28.0085 -28.0026 -27.9141 -27.9073 -27.4104 -27.3968 -27.2612 -27.2361 -26.8112 -26.8099 -26.7585 -26.7524 -26.7166 -26.7109 -26.1808 -26.1771 -26.1207 -26.1195 -24.6058 -24.5855 -23.8771 -23.8710 -22.5647 -22.5562 -21.5656 -21.5429 -18.4879 -18.4296 -17.4588 -17.4434 -16.9183 -16.9129 -16.4678 -16.4643 -15.4658 -15.4268 -14.6412 -14.6294 -14.0243 -14.0218 -12.2647 -12.2607 -12.0119 -12.0096 -10.5829 -10.5775 -9.9298 -9.9159 -9.7513 -9.7337 -8.4554 -8.4528 -7.1669 -7.1631 -6.6521 -6.6497 -5.8878 -5.8869 -5.2833 -5.2816 -4.6372 -4.6323 -4.2022 -4.1994 -3.7101 -3.7000 -3.0213 -3.0143 -2.3368 -2.3234 -2.1449 -2.1395 -1.3072 -1.2980 -0.8582 -0.8372 -0.4763 -0.4549 -0.2645 -0.2061 k = 0.5096-0.2720 0.4082 ( 11854 PWs) bands (ev): ************************************************************************ -327.4064-327.4046-287.1169-287.1097-216.8369-216.8342-197.4711-197.4698 -94.9729 -94.9729 -94.9725 -94.9725 -73.6870 -73.6870 -66.2779 -66.2779 -66.2767 -66.2767 -66.0402 -66.0402 -66.0397 -66.0397 -65.4210 -65.4209 -65.4191 -65.4191 -58.9744 -58.9726 -56.2847 -56.2804 -45.2300 -45.2300 -45.0071 -45.0071 -44.8736 -44.8736 -43.3363 -43.3345 -43.2841 -43.2821 -42.1400 -42.1398 -32.7616 -32.7596 -29.5692 -29.5594 -28.0067 -28.0037 -27.9121 -27.9086 -27.4061 -27.3996 -27.2544 -27.2419 -26.8109 -26.8103 -26.7568 -26.7537 -26.7155 -26.7127 -26.1789 -26.1770 -26.1203 -26.1197 -24.5975 -24.5872 -23.8721 -23.8690 -22.5585 -22.5545 -21.5519 -21.5406 -18.4693 -18.4403 -17.3587 -17.3537 -16.9115 -16.9081 -16.4667 -16.4650 -15.4545 -15.4347 -14.6376 -14.6314 -14.0216 -14.0206 -12.2639 -12.2617 -12.0133 -12.0121 -10.5809 -10.5781 -9.9245 -9.9175 -9.7464 -9.7371 -8.4534 -8.4520 -7.1615 -7.1593 -6.6432 -6.6420 -5.8890 -5.8885 -5.2814 -5.2805 -4.6446 -4.6422 -4.1984 -4.1969 -3.7097 -3.7045 -3.0183 -3.0148 -2.3312 -2.3243 -2.1491 -2.1462 -1.3028 -1.2981 -0.8520 -0.8413 -0.4632 -0.4501 -0.2620 -0.2299 k = 0.5000-0.2887 0.4082 ( 11854 PWs) bands (ev): ************************************************************************ -327.4102-327.4102-287.1126-287.1126-216.8349-216.8349-197.4682-197.4682 -94.9729 -94.9729 -94.9725 -94.9725 -73.6870 -73.6870 -66.2779 -66.2779 -66.2767 -66.2767 -66.0402 -66.0402 -66.0397 -66.0397 -65.4209 -65.4209 -65.4191 -65.4191 -58.9516 -58.9516 -56.3001 -56.3001 -45.2300 -45.2300 -45.0071 -45.0071 -44.8736 -44.8736 -43.3353 -43.3353 -43.2830 -43.2830 -42.1396 -42.1396 -32.7605 -32.7605 -29.5643 -29.5643 -28.0051 -28.0051 -27.9101 -27.9101 -27.4028 -27.4028 -27.2480 -27.2480 -26.8106 -26.8106 -26.7551 -26.7551 -26.7143 -26.7143 -26.1777 -26.1777 -26.1200 -26.1200 -24.5931 -24.5931 -23.8692 -23.8692 -22.5569 -22.5569 -21.5476 -21.5476 -18.4554 -18.4554 -17.3544 -17.3544 -16.9090 -16.9090 -16.4658 -16.4658 -15.4447 -15.4447 -14.6345 -14.6345 -14.0209 -14.0209 -12.2629 -12.2629 -12.0134 -12.0134 -10.5796 -10.5796 -9.9205 -9.9205 -9.7427 -9.7427 -8.4526 -8.4526 -7.1593 -7.1593 -6.6398 -6.6398 -5.8893 -5.8893 -5.2805 -5.2805 -4.6464 -4.6464 -4.1967 -4.1967 -3.7078 -3.7078 -3.0162 -3.0162 -2.3272 -2.3272 -2.1497 -2.1497 -1.2999 -1.2999 -0.8463 -0.8463 -0.4535 -0.4535 -0.2497 -0.2497 Writing output data file Na2WO4.save init_run : 1.07s CPU 0.78s WALL ( 1 calls) electrons : 2989.91s CPU 2876.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) potinit : 0.18s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 2989.89s CPU 2876.15s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.01s WALL ( 1 calls) newd : 0.19s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.36s WALL ( 238 calls) cegterg : 2876.59s CPU 2806.80s WALL ( 1401 calls) Called by sum_band: Called by *egterg: h_psi : 1332.26s CPU 1224.82s WALL ( 27741 calls) s_psi : 73.31s CPU 70.48s WALL ( 27741 calls) g_psi : 2.89s CPU 2.96s WALL ( 26102 calls) cdiaghg : 1134.56s CPU 1134.56s WALL ( 26340 calls) cegterg:over : 175.04s CPU 174.47s WALL ( 26102 calls) cegterg:upda : 131.34s CPU 131.71s WALL ( 26102 calls) cegterg:last : 76.28s CPU 76.07s WALL ( 4078 calls) cdiaghg:chol : 52.68s CPU 53.78s WALL ( 26340 calls) cdiaghg:inve : 40.72s CPU 41.13s WALL ( 26340 calls) cdiaghg:para : 83.25s CPU 85.29s WALL ( 52680 calls) Called by h_psi: h_psi:vloc : 1159.63s CPU 1055.05s WALL ( 27741 calls) h_psi:vnl : 169.44s CPU 166.66s WALL ( 27741 calls) add_vuspsi : 80.97s CPU 79.10s WALL ( 27741 calls) General routines calbec : 88.27s CPU 87.45s WALL ( 27741 calls) fft : 0.08s CPU 0.06s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 1101.98s CPU 995.51s WALL ( 6201280 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.30s CPU 3.65s WALL ( 476 calls) Parallel routines fft_scatter : 731.66s CPU 755.70s WALL ( 6201303 calls) PWSCF : 51m10.00s CPU 55m52.16s WALL This run was terminated on: 20:38: 9 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=