Program PWSCF v.5.1.1 starts on 25Aug2015 at 20:20: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HgS.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 15 4 1006 262 42 Max 37 16 5 1010 279 47 Sum 1759 733 211 48359 12939 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.8170 a.u. unit-cell volume = 337.7568 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.816993 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 356 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0028090 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0028090 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0028090 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0028090 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0028090 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0028090 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0028090 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0028090 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0028090 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0028090 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0028090 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0028090 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0028090 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0028090 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0028090 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0028090 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0028090 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0028090 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0028090 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0028090 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0028090 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0028090 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0028090 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0028090 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0028090 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0028090 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028090 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0028090 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0028090 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0028090 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0028090 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0028090 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0028090 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0028090 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0028090 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0028090 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0028090 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0028090 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0028090 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0028090 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0028090 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0028090 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0028090 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0028090 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0028090 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0028090 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0028090 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0028090 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0028090 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0028090 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0028090 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0028090 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0028090 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028090 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028090 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028090 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028090 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028090 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028090 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028090 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028090 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028090 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028090 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028090 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028090 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028090 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028090 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028090 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028090 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028090 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028090 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028090 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028090 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028090 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028090 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028090 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028090 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028090 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028090 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 84) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 85) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028090 k( 86) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028090 k( 87) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028090 k( 88) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028090 k( 89) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028090 k( 90) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028090 k( 91) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028090 k( 92) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028090 k( 93) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028090 k( 94) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028090 k( 95) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028090 k( 96) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028090 k( 97) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028090 k( 98) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028090 k( 99) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028090 k( 100) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028090 k( 101) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028090 k( 102) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028090 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 105) = ( 0.3684211 0.2127080 0.6016291), wk = 0.0028090 k( 106) = ( 0.3618421 0.2089096 0.5908857), wk = 0.0028090 k( 107) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0028090 k( 108) = ( 0.3486842 0.2013129 0.5693989), wk = 0.0028090 k( 109) = ( 0.3421053 0.1975146 0.5586556), wk = 0.0028090 k( 110) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0028090 k( 111) = ( 0.3289474 0.1899179 0.5371688), wk = 0.0028090 k( 112) = ( 0.3223684 0.1861195 0.5264254), wk = 0.0028090 k( 113) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0028090 k( 114) = ( 0.3092105 0.1785228 0.5049387), wk = 0.0028090 k( 115) = ( 0.3026316 0.1747244 0.4941953), wk = 0.0028090 k( 116) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0028090 k( 117) = ( 0.2894737 0.1671277 0.4727086), wk = 0.0028090 k( 118) = ( 0.2828947 0.1633294 0.4619652), wk = 0.0028090 k( 119) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0028090 k( 120) = ( 0.2697368 0.1557326 0.4404784), wk = 0.0028090 k( 121) = ( 0.2631579 0.1519343 0.4297350), wk = 0.0028090 k( 122) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0028090 k( 123) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0028090 k( 124) = ( 0.2434210 0.1405392 0.3975049), wk = 0.0028090 k( 125) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0028090 k( 126) = ( 0.2302632 0.1329425 0.3760182), wk = 0.0028090 k( 127) = ( 0.2236842 0.1291441 0.3652748), wk = 0.0028090 k( 128) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0028090 k( 129) = ( 0.2105263 0.1215474 0.3437880), wk = 0.0028090 k( 130) = ( 0.2039474 0.1177491 0.3330447), wk = 0.0028090 k( 131) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0028090 k( 132) = ( 0.1907895 0.1101524 0.3115579), wk = 0.0028090 k( 133) = ( 0.1842105 0.1063540 0.3008145), wk = 0.0028090 k( 134) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0028090 k( 135) = ( 0.1710526 0.0987573 0.2793278), wk = 0.0028090 k( 136) = ( 0.1644737 0.0949589 0.2685844), wk = 0.0028090 k( 137) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0028090 k( 138) = ( 0.1513158 0.0873622 0.2470977), wk = 0.0028090 k( 139) = ( 0.1447368 0.0835639 0.2363543), wk = 0.0028090 k( 140) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0028090 k( 141) = ( 0.1315790 0.0759671 0.2148675), wk = 0.0028090 k( 142) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0028090 k( 143) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0028090 k( 144) = ( 0.1118421 0.0645721 0.1826374), wk = 0.0028090 k( 145) = ( 0.1052632 0.0607737 0.1718940), wk = 0.0028090 k( 146) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0028090 k( 147) = ( 0.0921053 0.0531770 0.1504073), wk = 0.0028090 k( 148) = ( 0.0855263 0.0493786 0.1396639), wk = 0.0028090 k( 149) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0028090 k( 150) = ( 0.0723684 0.0417819 0.1181771), wk = 0.0028090 k( 151) = ( 0.0657895 0.0379836 0.1074338), wk = 0.0028090 k( 152) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0028090 k( 153) = ( 0.0526316 0.0303869 0.0859470), wk = 0.0028090 k( 154) = ( 0.0460526 0.0265885 0.0752036), wk = 0.0028090 k( 155) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0028090 k( 156) = ( 0.0328947 0.0189918 0.0537169), wk = 0.0028090 k( 157) = ( 0.0263158 0.0151934 0.0429735), wk = 0.0028090 k( 158) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0028090 k( 159) = ( 0.0131579 0.0075967 0.0214868), wk = 0.0028090 k( 160) = ( 0.0065790 0.0037984 0.0107434), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 163) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0028090 k( 164) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0028090 k( 165) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0028090 k( 166) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0028090 k( 167) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0028090 k( 168) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0028090 k( 169) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0028090 k( 170) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0028090 k( 171) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0028090 k( 172) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0028090 k( 173) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0028090 k( 174) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0028090 k( 175) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0028090 k( 176) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0028090 k( 177) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0028090 k( 178) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0028090 k( 179) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0028090 k( 180) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0028090 k( 181) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0028090 k( 182) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0028090 k( 183) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0028090 k( 184) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0028090 k( 185) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0028090 k( 186) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0028090 k( 187) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0028090 k( 188) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0028090 k( 189) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0028090 k( 190) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0028090 k( 191) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0028090 k( 192) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0028090 k( 193) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0028090 k( 194) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0028090 k( 195) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0028090 k( 196) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0028090 k( 197) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0028090 k( 198) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0028090 k( 199) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0028090 k( 200) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0028090 k( 201) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0028090 k( 202) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0028090 k( 203) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0028090 k( 204) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0028090 k( 205) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0028090 k( 206) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0028090 k( 207) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0028090 k( 208) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0028090 k( 209) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 210) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 211) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028090 k( 212) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028090 k( 213) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028090 k( 214) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028090 k( 215) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028090 k( 216) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028090 k( 217) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028090 k( 218) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028090 k( 219) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028090 k( 220) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028090 k( 221) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028090 k( 222) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028090 k( 223) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028090 k( 224) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028090 k( 225) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028090 k( 226) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028090 k( 227) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028090 k( 228) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028090 k( 229) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028090 k( 230) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028090 k( 231) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028090 k( 232) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028090 k( 233) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028090 k( 234) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028090 k( 235) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028090 k( 236) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028090 k( 237) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028090 k( 238) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028090 k( 239) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028090 k( 240) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028090 k( 241) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028090 k( 242) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028090 k( 243) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 244) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 245) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028090 k( 246) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028090 k( 247) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028090 k( 248) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028090 k( 249) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028090 k( 250) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028090 k( 251) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028090 k( 252) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028090 k( 253) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028090 k( 254) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028090 k( 255) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028090 k( 256) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028090 k( 257) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028090 k( 258) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028090 k( 259) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028090 k( 260) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028090 k( 261) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028090 k( 262) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028090 k( 263) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 264) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 265) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028090 k( 266) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028090 k( 267) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028090 k( 268) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028090 k( 269) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028090 k( 270) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028090 k( 271) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028090 k( 272) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028090 k( 273) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028090 k( 274) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028090 k( 275) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028090 k( 276) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028090 k( 277) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028090 k( 278) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028090 k( 279) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028090 k( 280) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028090 k( 281) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028090 k( 282) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028090 k( 283) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028090 k( 284) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028090 k( 285) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028090 k( 286) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028090 k( 287) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028090 k( 288) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028090 k( 289) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028090 k( 290) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028090 k( 291) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028090 k( 292) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028090 k( 293) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028090 k( 294) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028090 k( 295) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028090 k( 296) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028090 k( 297) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028090 k( 298) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028090 k( 299) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028090 k( 300) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028090 k( 301) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028090 k( 302) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 303) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 304) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028090 k( 305) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028090 k( 306) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028090 k( 307) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028090 k( 308) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028090 k( 309) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028090 k( 310) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028090 k( 311) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028090 k( 312) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028090 k( 313) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028090 k( 314) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028090 k( 315) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028090 k( 316) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028090 k( 317) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028090 k( 318) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028090 k( 319) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028090 k( 320) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028090 k( 321) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028090 k( 322) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028090 k( 323) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028090 k( 324) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028090 k( 325) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028090 k( 326) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028090 k( 327) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028090 k( 328) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028090 k( 329) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028090 k( 330) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028090 k( 331) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028090 k( 332) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028090 k( 333) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028090 k( 334) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028090 k( 335) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028090 k( 336) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 337) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 338) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028090 k( 339) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028090 k( 340) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028090 k( 341) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028090 k( 342) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028090 k( 343) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028090 k( 344) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028090 k( 345) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028090 k( 346) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028090 k( 347) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028090 k( 348) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028090 k( 349) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028090 k( 350) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028090 k( 351) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028090 k( 352) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028090 k( 353) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028090 k( 354) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028090 k( 355) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028090 k( 356) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0028090 k( 3) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0028090 k( 4) = ( 0.0277778 -0.0000000 0.0277778), wk = 0.0028090 k( 5) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0028090 k( 6) = ( 0.0462963 -0.0000000 0.0462963), wk = 0.0028090 k( 7) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0028090 k( 8) = ( 0.0648148 -0.0000000 0.0648148), wk = 0.0028090 k( 9) = ( 0.0740741 -0.0000000 0.0740741), wk = 0.0028090 k( 10) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0028090 k( 11) = ( 0.0925926 -0.0000000 0.0925926), wk = 0.0028090 k( 12) = ( 0.1018518 0.0000000 0.1018518), wk = 0.0028090 k( 13) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0028090 k( 14) = ( 0.1203704 0.0000000 0.1203704), wk = 0.0028090 k( 15) = ( 0.1296296 -0.0000000 0.1296296), wk = 0.0028090 k( 16) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0028090 k( 17) = ( 0.1481482 -0.0000000 0.1481482), wk = 0.0028090 k( 18) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0028090 k( 19) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0028090 k( 20) = ( 0.1759259 -0.0000000 0.1759259), wk = 0.0028090 k( 21) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0028090 k( 22) = ( 0.1944444 0.0000000 0.1944444), wk = 0.0028090 k( 23) = ( 0.2037037 0.0000000 0.2037037), wk = 0.0028090 k( 24) = ( 0.2129630 0.0000000 0.2129630), wk = 0.0028090 k( 25) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0028090 k( 26) = ( 0.2314815 0.0000000 0.2314815), wk = 0.0028090 k( 27) = ( 0.2407407 0.0000000 0.2407407), wk = 0.0028090 k( 28) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028090 k( 29) = ( 0.2592593 -0.0000000 0.2592593), wk = 0.0028090 k( 30) = ( 0.2685185 0.0000000 0.2685185), wk = 0.0028090 k( 31) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0028090 k( 32) = ( 0.2870370 0.0000000 0.2870370), wk = 0.0028090 k( 33) = ( 0.2962963 -0.0000000 0.2962963), wk = 0.0028090 k( 34) = ( 0.3055556 0.0000000 0.3055556), wk = 0.0028090 k( 35) = ( 0.3148148 0.0000000 0.3148148), wk = 0.0028090 k( 36) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0028090 k( 37) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0028090 k( 38) = ( 0.3425926 -0.0000000 0.3425926), wk = 0.0028090 k( 39) = ( 0.3518519 -0.0000000 0.3518519), wk = 0.0028090 k( 40) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0028090 k( 41) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0028090 k( 42) = ( 0.3796296 0.0000000 0.3796296), wk = 0.0028090 k( 43) = ( 0.3888889 0.0000000 0.3888889), wk = 0.0028090 k( 44) = ( 0.3981481 0.0000000 0.3981481), wk = 0.0028090 k( 45) = ( 0.4074074 0.0000000 0.4074074), wk = 0.0028090 k( 46) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0028090 k( 47) = ( 0.4259259 0.0000000 0.4259259), wk = 0.0028090 k( 48) = ( 0.4351852 0.0000000 0.4351852), wk = 0.0028090 k( 49) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0028090 k( 50) = ( 0.4537037 0.0000000 0.4537037), wk = 0.0028090 k( 51) = ( 0.4629630 0.0000000 0.4629630), wk = 0.0028090 k( 52) = ( 0.4722222 0.0000000 0.4722222), wk = 0.0028090 k( 53) = ( 0.4814815 0.0000000 0.4814815), wk = 0.0028090 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0028090 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028090 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028090 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028090 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028090 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028090 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028090 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028090 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028090 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028090 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028090 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028090 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028090 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028090 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028090 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028090 k( 72) = ( 0.5000000 0.1481482 0.6481481), wk = 0.0028090 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028090 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028090 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028090 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028090 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028090 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028090 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028090 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028090 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028090 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028090 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 85) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028090 k( 86) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028090 k( 87) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028090 k( 88) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028090 k( 89) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028090 k( 90) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028090 k( 91) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028090 k( 92) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028090 k( 93) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028090 k( 94) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028090 k( 95) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028090 k( 96) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028090 k( 97) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028090 k( 98) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028090 k( 99) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028090 k( 100) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028090 k( 101) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028090 k( 102) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028090 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 105) = ( 0.3684211 0.3684211 0.7368421), wk = 0.0028090 k( 106) = ( 0.3618421 0.3618421 0.7236842), wk = 0.0028090 k( 107) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0028090 k( 108) = ( 0.3486842 0.3486842 0.6973684), wk = 0.0028090 k( 109) = ( 0.3421053 0.3421053 0.6842105), wk = 0.0028090 k( 110) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0028090 k( 111) = ( 0.3289474 0.3289474 0.6578947), wk = 0.0028090 k( 112) = ( 0.3223684 0.3223684 0.6447368), wk = 0.0028090 k( 113) = ( 0.3157895 0.3157895 0.6315789), wk = 0.0028090 k( 114) = ( 0.3092105 0.3092105 0.6184211), wk = 0.0028090 k( 115) = ( 0.3026316 0.3026316 0.6052632), wk = 0.0028090 k( 116) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0028090 k( 117) = ( 0.2894737 0.2894737 0.5789474), wk = 0.0028090 k( 118) = ( 0.2828947 0.2828947 0.5657895), wk = 0.0028090 k( 119) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0028090 k( 120) = ( 0.2697368 0.2697368 0.5394737), wk = 0.0028090 k( 121) = ( 0.2631579 0.2631579 0.5263158), wk = 0.0028090 k( 122) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0028090 k( 123) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028090 k( 124) = ( 0.2434210 0.2434211 0.4868421), wk = 0.0028090 k( 125) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0028090 k( 126) = ( 0.2302632 0.2302632 0.4605263), wk = 0.0028090 k( 127) = ( 0.2236842 0.2236842 0.4473684), wk = 0.0028090 k( 128) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0028090 k( 129) = ( 0.2105263 0.2105263 0.4210526), wk = 0.0028090 k( 130) = ( 0.2039474 0.2039474 0.4078947), wk = 0.0028090 k( 131) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0028090 k( 132) = ( 0.1907895 0.1907895 0.3815789), wk = 0.0028090 k( 133) = ( 0.1842105 0.1842105 0.3684211), wk = 0.0028090 k( 134) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0028090 k( 135) = ( 0.1710526 0.1710526 0.3421053), wk = 0.0028090 k( 136) = ( 0.1644737 0.1644737 0.3289474), wk = 0.0028090 k( 137) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0028090 k( 138) = ( 0.1513158 0.1513158 0.3026316), wk = 0.0028090 k( 139) = ( 0.1447368 0.1447368 0.2894737), wk = 0.0028090 k( 140) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0028090 k( 141) = ( 0.1315790 0.1315790 0.2631579), wk = 0.0028090 k( 142) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0028090 k( 143) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0028090 k( 144) = ( 0.1118421 0.1118421 0.2236842), wk = 0.0028090 k( 145) = ( 0.1052632 0.1052632 0.2105263), wk = 0.0028090 k( 146) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0028090 k( 147) = ( 0.0921053 0.0921053 0.1842105), wk = 0.0028090 k( 148) = ( 0.0855263 0.0855263 0.1710526), wk = 0.0028090 k( 149) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0028090 k( 150) = ( 0.0723684 0.0723684 0.1447368), wk = 0.0028090 k( 151) = ( 0.0657895 0.0657895 0.1315789), wk = 0.0028090 k( 152) = ( 0.0592105 0.0592105 0.1184210), wk = 0.0028090 k( 153) = ( 0.0526316 0.0526316 0.1052632), wk = 0.0028090 k( 154) = ( 0.0460526 0.0460526 0.0921053), wk = 0.0028090 k( 155) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0028090 k( 156) = ( 0.0328947 0.0328947 0.0657895), wk = 0.0028090 k( 157) = ( 0.0263158 0.0263158 0.0526316), wk = 0.0028090 k( 158) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0028090 k( 159) = ( 0.0131579 0.0131579 0.0263158), wk = 0.0028090 k( 160) = ( 0.0065790 0.0065790 0.0131579), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 163) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0028090 k( 164) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0028090 k( 165) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0028090 k( 166) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0028090 k( 167) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0028090 k( 168) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0028090 k( 169) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0028090 k( 170) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0028090 k( 171) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0028090 k( 172) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0028090 k( 173) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0028090 k( 174) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0028090 k( 175) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0028090 k( 176) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0028090 k( 177) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0028090 k( 178) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0028090 k( 179) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0028090 k( 180) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0028090 k( 181) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0028090 k( 182) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0028090 k( 183) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0028090 k( 184) = ( 0.2340425 0.2340426 0.2340425), wk = 0.0028090 k( 185) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0028090 k( 186) = ( 0.2553191 0.2553192 0.2553191), wk = 0.0028090 k( 187) = ( 0.2659574 0.2659575 0.2659574), wk = 0.0028090 k( 188) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0028090 k( 189) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0028090 k( 190) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0028090 k( 191) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0028090 k( 192) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0028090 k( 193) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0028090 k( 194) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0028090 k( 195) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0028090 k( 196) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0028090 k( 197) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0028090 k( 198) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0028090 k( 199) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0028090 k( 200) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0028090 k( 201) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0028090 k( 202) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0028090 k( 203) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0028090 k( 204) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0028090 k( 205) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0028090 k( 206) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0028090 k( 207) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0028090 k( 208) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0028090 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 211) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028090 k( 212) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028090 k( 213) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028090 k( 214) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028090 k( 215) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028090 k( 216) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028090 k( 217) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028090 k( 218) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028090 k( 219) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028090 k( 220) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028090 k( 221) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028090 k( 222) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028090 k( 223) = ( 0.5492424 0.4015152 0.5492424), wk = 0.0028090 k( 224) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028090 k( 225) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028090 k( 226) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028090 k( 227) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028090 k( 228) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028090 k( 229) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028090 k( 230) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028090 k( 231) = ( 0.5795455 0.3409091 0.5795454), wk = 0.0028090 k( 232) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028090 k( 233) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028090 k( 234) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028090 k( 235) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028090 k( 236) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028090 k( 237) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028090 k( 238) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028090 k( 239) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028090 k( 240) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028090 k( 241) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028090 k( 242) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028090 k( 243) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 244) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 245) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028090 k( 246) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028090 k( 247) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028090 k( 248) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028090 k( 249) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028090 k( 250) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028090 k( 251) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028090 k( 252) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028090 k( 253) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028090 k( 254) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028090 k( 255) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028090 k( 256) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028090 k( 257) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028090 k( 258) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028090 k( 259) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028090 k( 260) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028090 k( 261) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028090 k( 262) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028090 k( 263) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 264) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 265) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028090 k( 266) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028090 k( 267) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028090 k( 268) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028090 k( 269) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028090 k( 270) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028090 k( 271) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028090 k( 272) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028090 k( 273) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028090 k( 274) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028090 k( 275) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028090 k( 276) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028090 k( 277) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028090 k( 278) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028090 k( 279) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028090 k( 280) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028090 k( 281) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028090 k( 282) = ( 0.5000000 0.3684211 0.6315789), wk = 0.0028090 k( 283) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028090 k( 284) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028090 k( 285) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028090 k( 286) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028090 k( 287) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028090 k( 288) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028090 k( 289) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028090 k( 290) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028090 k( 291) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028090 k( 292) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028090 k( 293) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028090 k( 294) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028090 k( 295) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028090 k( 296) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028090 k( 297) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028090 k( 298) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028090 k( 299) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028090 k( 300) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028090 k( 301) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028090 k( 302) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 304) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028090 k( 305) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028090 k( 306) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028090 k( 307) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028090 k( 308) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028090 k( 309) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028090 k( 310) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028090 k( 311) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028090 k( 312) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028090 k( 313) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028090 k( 314) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028090 k( 315) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028090 k( 316) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028090 k( 317) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028090 k( 318) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028090 k( 319) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028090 k( 320) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028090 k( 321) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028090 k( 322) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028090 k( 323) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028090 k( 324) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028090 k( 325) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028090 k( 326) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028090 k( 327) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028090 k( 328) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028090 k( 329) = ( 0.4015151 0.4015152 0.6969697), wk = 0.0028090 k( 330) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028090 k( 331) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028090 k( 332) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028090 k( 333) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028090 k( 334) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028090 k( 335) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028090 k( 336) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 337) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 338) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028090 k( 339) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028090 k( 340) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028090 k( 341) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028090 k( 342) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028090 k( 343) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028090 k( 344) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028090 k( 345) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028090 k( 346) = ( 0.5657895 0.1315789 0.5657895), wk = 0.0028090 k( 347) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028090 k( 348) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028090 k( 349) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028090 k( 350) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028090 k( 351) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028090 k( 352) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028090 k( 353) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028090 k( 354) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028090 k( 355) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028090 k( 356) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 Dense grid: 48359 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 12939 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 26) NL pseudopotentials 0.04 Mb ( 40, 68) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1007) G-vector shells 0.00 Mb ( 328) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 80, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./HgS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.7 secs Computing kpt #: 2 total cpu time spent up to now is 42.4 secs Computing kpt #: 3 total cpu time spent up to now is 43.4 secs Computing kpt #: 4 total cpu time spent up to now is 44.3 secs Computing kpt #: 5 total cpu time spent up to now is 44.9 secs Computing kpt #: 6 total cpu time spent up to now is 45.3 secs Computing kpt #: 7 total cpu time spent up to now is 45.8 secs Computing kpt #: 8 total cpu time spent up to now is 46.2 secs Computing kpt #: 9 total cpu time spent up to now is 46.7 secs Computing kpt #: 10 total cpu time spent up to now is 47.1 secs Computing kpt #: 11 total cpu time spent up to now is 47.8 secs Computing kpt #: 12 total cpu time spent up to now is 48.5 secs Computing kpt #: 13 total cpu time spent up to now is 49.0 secs Computing kpt #: 14 total cpu time spent up to now is 49.7 secs Computing kpt #: 15 total cpu time spent up to now is 50.2 secs Computing kpt #: 16 total cpu time spent up to now is 51.0 secs Computing kpt #: 17 total cpu time spent up to now is 51.7 secs Computing kpt #: 18 total cpu time spent up to now is 52.2 secs Computing kpt #: 19 total cpu time spent up to now is 52.8 secs Computing kpt #: 20 total cpu time spent up to now is 53.4 secs Computing kpt #: 21 total cpu time spent up to now is 53.9 secs Computing kpt #: 22 total cpu time spent up to now is 54.4 secs Computing kpt #: 23 total cpu time spent up to now is 55.0 secs Computing kpt #: 24 total cpu time spent up to now is 55.5 secs Computing kpt #: 25 total cpu time spent up to now is 56.1 secs Computing kpt #: 26 total cpu time spent up to now is 56.6 secs Computing kpt #: 27 total cpu time spent up to now is 57.3 secs Computing kpt #: 28 total cpu time spent up to now is 57.9 secs Computing kpt #: 29 total cpu time spent up to now is 58.6 secs Computing kpt #: 30 total cpu time spent up to now is 59.2 secs Computing kpt #: 31 total cpu time spent up to now is 59.9 secs Computing kpt #: 32 total cpu time spent up to now is 60.7 secs Computing kpt #: 33 total cpu time spent up to now is 61.4 secs Computing kpt #: 34 total cpu time spent up to now is 62.1 secs Computing kpt #: 35 total cpu time spent up to now is 62.7 secs Computing kpt #: 36 total cpu time spent up to now is 63.3 secs Computing kpt #: 37 total cpu time spent up to now is 63.9 secs Computing kpt #: 38 total cpu time spent up to now is 64.5 secs Computing kpt #: 39 total cpu time spent up to now is 65.0 secs Computing kpt #: 40 total cpu time spent up to now is 65.6 secs Computing kpt #: 41 total cpu time spent up to now is 66.1 secs Computing kpt #: 42 total cpu time spent up to now is 66.7 secs Computing kpt #: 43 total cpu time spent up to now is 67.2 secs Computing kpt #: 44 total cpu time spent up to now is 67.8 secs Computing kpt #: 45 total cpu time spent up to now is 68.3 secs Computing kpt #: 46 total cpu time spent up to now is 69.2 secs Computing kpt #: 47 total cpu time spent up to now is 70.0 secs Computing kpt #: 48 total cpu time spent up to now is 70.5 secs Computing kpt #: 49 total cpu time spent up to now is 71.1 secs Computing kpt #: 50 total cpu time spent up to now is 71.6 secs Computing kpt #: 51 total cpu time spent up to now is 72.2 secs Computing kpt #: 52 total cpu time spent up to now is 72.7 secs Computing kpt #: 53 total cpu time spent up to now is 73.2 secs Computing kpt #: 54 total cpu time spent up to now is 73.7 secs Computing kpt #: 55 total cpu time spent up to now is 74.4 secs Computing kpt #: 56 total cpu time spent up to now is 74.9 secs Computing kpt #: 57 total cpu time spent up to now is 75.5 secs Computing kpt #: 58 total cpu time spent up to now is 76.2 secs Computing kpt #: 59 total cpu time spent up to now is 76.9 secs Computing kpt #: 60 total cpu time spent up to now is 78.2 secs Computing kpt #: 61 total cpu time spent up to now is 79.0 secs Computing kpt #: 62 total cpu time spent up to now is 79.8 secs Computing kpt #: 63 total cpu time spent up to now is 80.9 secs Computing kpt #: 64 total cpu time spent up to now is 81.6 secs Computing kpt #: 65 total cpu time spent up to now is 82.6 secs Computing kpt #: 66 total cpu time spent up to now is 83.3 secs Computing kpt #: 67 total cpu time spent up to now is 83.9 secs Computing kpt #: 68 total cpu time spent up to now is 84.5 secs Computing kpt #: 69 total cpu time spent up to now is 85.0 secs Computing kpt #: 70 total cpu time spent up to now is 85.5 secs Computing kpt #: 71 total cpu time spent up to now is 86.0 secs Computing kpt #: 72 total cpu time spent up to now is 86.5 secs Computing kpt #: 73 total cpu time spent up to now is 87.0 secs Computing kpt #: 74 total cpu time spent up to now is 87.5 secs Computing kpt #: 75 total cpu time spent up to now is 88.0 secs Computing kpt #: 76 total cpu time spent up to now is 88.6 secs Computing kpt #: 77 total cpu time spent up to now is 89.2 secs Computing kpt #: 78 total cpu time spent up to now is 89.8 secs Computing kpt #: 79 total cpu time spent up to now is 90.9 secs Computing kpt #: 80 total cpu time spent up to now is 92.0 secs Computing kpt #: 81 total cpu time spent up to now is 92.5 secs Computing kpt #: 82 total cpu time spent up to now is 93.3 secs Computing kpt #: 83 total cpu time spent up to now is 93.9 secs Computing kpt #: 84 total cpu time spent up to now is 94.5 secs Computing kpt #: 85 total cpu time spent up to now is 95.1 secs Computing kpt #: 86 total cpu time spent up to now is 95.7 secs Computing kpt #: 87 total cpu time spent up to now is 96.3 secs Computing kpt #: 88 total cpu time spent up to now is 96.8 secs Computing kpt #: 89 total cpu time spent up to now is 97.4 secs Computing kpt #: 90 total cpu time spent up to now is 98.1 secs Computing kpt #: 91 total cpu time spent up to now is 98.7 secs Computing kpt #: 92 total cpu time spent up to now is 99.3 secs Computing kpt #: 93 total cpu time spent up to now is 99.8 secs Computing kpt #: 94 total cpu time spent up to now is 100.4 secs Computing kpt #: 95 total cpu time spent up to now is 101.0 secs Computing kpt #: 96 total cpu time spent up to now is 101.7 secs Computing kpt #: 97 total cpu time spent up to now is 102.5 secs Computing kpt #: 98 total cpu time spent up to now is 103.1 secs Computing kpt #: 99 total cpu time spent up to now is 103.6 secs Computing kpt #: 100 total cpu time spent up to now is 104.2 secs Computing kpt #: 101 total cpu time spent up to now is 104.8 secs Computing kpt #: 102 total cpu time spent up to now is 105.3 secs Computing kpt #: 103 total cpu time spent up to now is 105.9 secs Computing kpt #: 104 total cpu time spent up to now is 106.6 secs Computing kpt #: 105 total cpu time spent up to now is 107.6 secs Computing kpt #: 106 total cpu time spent up to now is 108.6 secs Computing kpt #: 107 total cpu time spent up to now is 109.2 secs Computing kpt #: 108 total cpu time spent up to now is 110.4 secs Computing kpt #: 109 total cpu time spent up to now is 111.8 secs Computing kpt #: 110 total cpu time spent up to now is 112.4 secs Computing kpt #: 111 total cpu time spent up to now is 112.9 secs Computing kpt #: 112 total cpu time spent up to now is 113.6 secs Computing kpt #: 113 total cpu time spent up to now is 114.1 secs Computing kpt #: 114 total cpu time spent up to now is 114.9 secs Computing kpt #: 115 total cpu time spent up to now is 115.5 secs Computing kpt #: 116 total cpu time spent up to now is 116.2 secs Computing kpt #: 117 total cpu time spent up to now is 116.7 secs Computing kpt #: 118 total cpu time spent up to now is 117.2 secs Computing kpt #: 119 total cpu time spent up to now is 117.7 secs Computing kpt #: 120 total cpu time spent up to now is 118.2 secs Computing kpt #: 121 total cpu time spent up to now is 118.8 secs Computing kpt #: 122 total cpu time spent up to now is 119.6 secs Computing kpt #: 123 total cpu time spent up to now is 120.1 secs Computing kpt #: 124 total cpu time spent up to now is 120.7 secs Computing kpt #: 125 total cpu time spent up to now is 121.4 secs Computing kpt #: 126 total cpu time spent up to now is 122.0 secs Computing kpt #: 127 total cpu time spent up to now is 122.6 secs Computing kpt #: 128 total cpu time spent up to now is 123.3 secs Computing kpt #: 129 total cpu time spent up to now is 123.9 secs Computing kpt #: 130 total cpu time spent up to now is 124.5 secs Computing kpt #: 131 total cpu time spent up to now is 125.0 secs Computing kpt #: 132 total cpu time spent up to now is 125.5 secs Computing kpt #: 133 total cpu time spent up to now is 126.1 secs Computing kpt #: 134 total cpu time spent up to now is 126.7 secs Computing kpt #: 135 total cpu time spent up to now is 127.3 secs Computing kpt #: 136 total cpu time spent up to now is 127.8 secs Computing kpt #: 137 total cpu time spent up to now is 128.8 secs Computing kpt #: 138 total cpu time spent up to now is 129.7 secs Computing kpt #: 139 total cpu time spent up to now is 130.3 secs Computing kpt #: 140 total cpu time spent up to now is 130.8 secs Computing kpt #: 141 total cpu time spent up to now is 131.5 secs Computing kpt #: 142 total cpu time spent up to now is 132.0 secs Computing kpt #: 143 total cpu time spent up to now is 132.4 secs Computing kpt #: 144 total cpu time spent up to now is 133.0 secs Computing kpt #: 145 total cpu time spent up to now is 133.7 secs Computing kpt #: 146 total cpu time spent up to now is 134.3 secs Computing kpt #: 147 total cpu time spent up to now is 134.7 secs Computing kpt #: 148 total cpu time spent up to now is 135.2 secs Computing kpt #: 149 total cpu time spent up to now is 136.0 secs Computing kpt #: 150 total cpu time spent up to now is 136.5 secs Computing kpt #: 151 total cpu time spent up to now is 136.9 secs Computing kpt #: 152 total cpu time spent up to now is 137.4 secs Computing kpt #: 153 total cpu time spent up to now is 138.2 secs Computing kpt #: 154 total cpu time spent up to now is 138.8 secs Computing kpt #: 155 total cpu time spent up to now is 139.3 secs Computing kpt #: 156 total cpu time spent up to now is 139.8 secs Computing kpt #: 157 total cpu time spent up to now is 140.4 secs Computing kpt #: 158 total cpu time spent up to now is 140.9 secs Computing kpt #: 159 total cpu time spent up to now is 141.4 secs Computing kpt #: 160 total cpu time spent up to now is 141.8 secs Computing kpt #: 161 total cpu time spent up to now is 142.2 secs Computing kpt #: 162 total cpu time spent up to now is 142.6 secs Computing kpt #: 163 total cpu time spent up to now is 143.0 secs Computing kpt #: 164 total cpu time spent up to now is 143.4 secs Computing kpt #: 165 total cpu time spent up to now is 143.9 secs Computing kpt #: 166 total cpu time spent up to now is 144.3 secs Computing kpt #: 167 total cpu time spent up to now is 144.8 secs Computing kpt #: 168 total cpu time spent up to now is 145.2 secs Computing kpt #: 169 total cpu time spent up to now is 145.9 secs Computing kpt #: 170 total cpu time spent up to now is 146.4 secs Computing kpt #: 171 total cpu time spent up to now is 147.0 secs Computing kpt #: 172 total cpu time spent up to now is 147.7 secs Computing kpt #: 173 total cpu time spent up to now is 148.3 secs Computing kpt #: 174 total cpu time spent up to now is 148.9 secs Computing kpt #: 175 total cpu time spent up to now is 149.5 secs Computing kpt #: 176 total cpu time spent up to now is 150.1 secs Computing kpt #: 177 total cpu time spent up to now is 150.7 secs Computing kpt #: 178 total cpu time spent up to now is 151.4 secs Computing kpt #: 179 total cpu time spent up to now is 152.0 secs Computing kpt #: 180 total cpu time spent up to now is 152.5 secs Computing kpt #: 181 total cpu time spent up to now is 153.2 secs Computing kpt #: 182 total cpu time spent up to now is 153.7 secs Computing kpt #: 183 total cpu time spent up to now is 154.2 secs Computing kpt #: 184 total cpu time spent up to now is 154.7 secs Computing kpt #: 185 total cpu time spent up to now is 155.2 secs Computing kpt #: 186 total cpu time spent up to now is 156.1 secs Computing kpt #: 187 total cpu time spent up to now is 157.0 secs Computing kpt #: 188 total cpu time spent up to now is 157.5 secs Computing kpt #: 189 total cpu time spent up to now is 158.5 secs Computing kpt #: 190 total cpu time spent up to now is 159.2 secs Computing kpt #: 191 total cpu time spent up to now is 159.9 secs Computing kpt #: 192 total cpu time spent up to now is 160.4 secs Computing kpt #: 193 total cpu time spent up to now is 160.9 secs Computing kpt #: 194 total cpu time spent up to now is 161.3 secs Computing kpt #: 195 total cpu time spent up to now is 162.0 secs Computing kpt #: 196 total cpu time spent up to now is 162.4 secs Computing kpt #: 197 total cpu time spent up to now is 163.0 secs Computing kpt #: 198 total cpu time spent up to now is 163.5 secs Computing kpt #: 199 total cpu time spent up to now is 164.1 secs Computing kpt #: 200 total cpu time spent up to now is 164.6 secs Computing kpt #: 201 total cpu time spent up to now is 165.1 secs Computing kpt #: 202 total cpu time spent up to now is 165.5 secs Computing kpt #: 203 total cpu time spent up to now is 166.0 secs Computing kpt #: 204 total cpu time spent up to now is 166.6 secs Computing kpt #: 205 total cpu time spent up to now is 167.2 secs Computing kpt #: 206 total cpu time spent up to now is 167.7 secs Computing kpt #: 207 total cpu time spent up to now is 168.3 secs Computing kpt #: 208 total cpu time spent up to now is 168.8 secs Computing kpt #: 209 total cpu time spent up to now is 169.4 secs Computing kpt #: 210 total cpu time spent up to now is 170.1 secs Computing kpt #: 211 total cpu time spent up to now is 170.9 secs Computing kpt #: 212 total cpu time spent up to now is 171.7 secs Computing kpt #: 213 total cpu time spent up to now is 173.0 secs Computing kpt #: 214 total cpu time spent up to now is 173.7 secs Computing kpt #: 215 total cpu time spent up to now is 174.4 secs Computing kpt #: 216 total cpu time spent up to now is 174.9 secs Computing kpt #: 217 total cpu time spent up to now is 175.5 secs Computing kpt #: 218 total cpu time spent up to now is 176.1 secs Computing kpt #: 219 total cpu time spent up to now is 176.7 secs Computing kpt #: 220 total cpu time spent up to now is 177.3 secs Computing kpt #: 221 total cpu time spent up to now is 177.8 secs Computing kpt #: 222 total cpu time spent up to now is 178.4 secs Computing kpt #: 223 total cpu time spent up to now is 178.9 secs Computing kpt #: 224 total cpu time spent up to now is 179.4 secs Computing kpt #: 225 total cpu time spent up to now is 179.8 secs Computing kpt #: 226 total cpu time spent up to now is 180.4 secs Computing kpt #: 227 total cpu time spent up to now is 180.9 secs Computing kpt #: 228 total cpu time spent up to now is 181.5 secs Computing kpt #: 229 total cpu time spent up to now is 182.1 secs Computing kpt #: 230 total cpu time spent up to now is 182.6 secs Computing kpt #: 231 total cpu time spent up to now is 183.2 secs Computing kpt #: 232 total cpu time spent up to now is 184.1 secs Computing kpt #: 233 total cpu time spent up to now is 185.2 secs Computing kpt #: 234 total cpu time spent up to now is 186.1 secs Computing kpt #: 235 total cpu time spent up to now is 187.1 secs Computing kpt #: 236 total cpu time spent up to now is 188.0 secs Computing kpt #: 237 total cpu time spent up to now is 188.9 secs Computing kpt #: 238 total cpu time spent up to now is 189.9 secs Computing kpt #: 239 total cpu time spent up to now is 190.8 secs Computing kpt #: 240 total cpu time spent up to now is 191.4 secs Computing kpt #: 241 total cpu time spent up to now is 192.0 secs Computing kpt #: 242 total cpu time spent up to now is 192.8 secs Computing kpt #: 243 total cpu time spent up to now is 193.5 secs Computing kpt #: 244 total cpu time spent up to now is 194.2 secs Computing kpt #: 245 total cpu time spent up to now is 194.9 secs Computing kpt #: 246 total cpu time spent up to now is 195.5 secs Computing kpt #: 247 total cpu time spent up to now is 196.0 secs Computing kpt #: 248 total cpu time spent up to now is 196.7 secs Computing kpt #: 249 total cpu time spent up to now is 197.5 secs Computing kpt #: 250 total cpu time spent up to now is 198.2 secs Computing kpt #: 251 total cpu time spent up to now is 198.7 secs Computing kpt #: 252 total cpu time spent up to now is 199.5 secs Computing kpt #: 253 total cpu time spent up to now is 200.1 secs Computing kpt #: 254 total cpu time spent up to now is 200.9 secs Computing kpt #: 255 total cpu time spent up to now is 201.4 secs Computing kpt #: 256 total cpu time spent up to now is 202.0 secs Computing kpt #: 257 total cpu time spent up to now is 202.5 secs Computing kpt #: 258 total cpu time spent up to now is 203.0 secs Computing kpt #: 259 total cpu time spent up to now is 203.5 secs Computing kpt #: 260 total cpu time spent up to now is 203.9 secs Computing kpt #: 261 total cpu time spent up to now is 204.4 secs Computing kpt #: 262 total cpu time spent up to now is 205.0 secs Computing kpt #: 263 total cpu time spent up to now is 205.5 secs Computing kpt #: 264 total cpu time spent up to now is 206.3 secs Computing kpt #: 265 total cpu time spent up to now is 206.9 secs Computing kpt #: 266 total cpu time spent up to now is 207.7 secs Computing kpt #: 267 total cpu time spent up to now is 208.5 secs Computing kpt #: 268 total cpu time spent up to now is 209.0 secs Computing kpt #: 269 total cpu time spent up to now is 209.5 secs Computing kpt #: 270 total cpu time spent up to now is 210.0 secs Computing kpt #: 271 total cpu time spent up to now is 210.5 secs Computing kpt #: 272 total cpu time spent up to now is 211.0 secs Computing kpt #: 273 total cpu time spent up to now is 211.6 secs Computing kpt #: 274 total cpu time spent up to now is 212.2 secs Computing kpt #: 275 total cpu time spent up to now is 212.8 secs Computing kpt #: 276 total cpu time spent up to now is 213.7 secs Computing kpt #: 277 total cpu time spent up to now is 214.4 secs Computing kpt #: 278 total cpu time spent up to now is 215.0 secs Computing kpt #: 279 total cpu time spent up to now is 215.7 secs Computing kpt #: 280 total cpu time spent up to now is 216.5 secs Computing kpt #: 281 total cpu time spent up to now is 217.3 secs Computing kpt #: 282 total cpu time spent up to now is 218.7 secs Computing kpt #: 283 total cpu time spent up to now is 219.4 secs Computing kpt #: 284 total cpu time spent up to now is 219.9 secs Computing kpt #: 285 total cpu time spent up to now is 220.4 secs Computing kpt #: 286 total cpu time spent up to now is 220.9 secs Computing kpt #: 287 total cpu time spent up to now is 221.4 secs Computing kpt #: 288 total cpu time spent up to now is 221.9 secs Computing kpt #: 289 total cpu time spent up to now is 222.3 secs Computing kpt #: 290 total cpu time spent up to now is 222.8 secs Computing kpt #: 291 total cpu time spent up to now is 223.3 secs Computing kpt #: 292 total cpu time spent up to now is 223.9 secs Computing kpt #: 293 total cpu time spent up to now is 224.4 secs Computing kpt #: 294 total cpu time spent up to now is 225.1 secs Computing kpt #: 295 total cpu time spent up to now is 225.6 secs Computing kpt #: 296 total cpu time spent up to now is 226.4 secs Computing kpt #: 297 total cpu time spent up to now is 227.0 secs Computing kpt #: 298 total cpu time spent up to now is 227.6 secs Computing kpt #: 299 total cpu time spent up to now is 228.1 secs Computing kpt #: 300 total cpu time spent up to now is 228.5 secs Computing kpt #: 301 total cpu time spent up to now is 229.0 secs Computing kpt #: 302 total cpu time spent up to now is 229.8 secs Computing kpt #: 303 total cpu time spent up to now is 230.5 secs Computing kpt #: 304 total cpu time spent up to now is 231.1 secs Computing kpt #: 305 total cpu time spent up to now is 232.0 secs Computing kpt #: 306 total cpu time spent up to now is 232.7 secs Computing kpt #: 307 total cpu time spent up to now is 233.3 secs Computing kpt #: 308 total cpu time spent up to now is 234.1 secs Computing kpt #: 309 total cpu time spent up to now is 234.9 secs Computing kpt #: 310 total cpu time spent up to now is 235.5 secs Computing kpt #: 311 total cpu time spent up to now is 236.1 secs Computing kpt #: 312 total cpu time spent up to now is 236.6 secs Computing kpt #: 313 total cpu time spent up to now is 237.0 secs Computing kpt #: 314 total cpu time spent up to now is 237.5 secs Computing kpt #: 315 total cpu time spent up to now is 238.0 secs Computing kpt #: 316 total cpu time spent up to now is 238.5 secs Computing kpt #: 317 total cpu time spent up to now is 239.6 secs Computing kpt #: 318 total cpu time spent up to now is 240.1 secs Computing kpt #: 319 total cpu time spent up to now is 240.7 secs Computing kpt #: 320 total cpu time spent up to now is 241.1 secs Computing kpt #: 321 total cpu time spent up to now is 241.6 secs Computing kpt #: 322 total cpu time spent up to now is 242.6 secs Computing kpt #: 323 total cpu time spent up to now is 243.6 secs Computing kpt #: 324 total cpu time spent up to now is 244.3 secs Computing kpt #: 325 total cpu time spent up to now is 244.9 secs Computing kpt #: 326 total cpu time spent up to now is 245.7 secs Computing kpt #: 327 total cpu time spent up to now is 246.3 secs Computing kpt #: 328 total cpu time spent up to now is 246.9 secs Computing kpt #: 329 total cpu time spent up to now is 247.5 secs Computing kpt #: 330 total cpu time spent up to now is 248.1 secs Computing kpt #: 331 total cpu time spent up to now is 248.7 secs Computing kpt #: 332 total cpu time spent up to now is 249.2 secs Computing kpt #: 333 total cpu time spent up to now is 249.8 secs Computing kpt #: 334 total cpu time spent up to now is 250.3 secs Computing kpt #: 335 total cpu time spent up to now is 251.0 secs Computing kpt #: 336 total cpu time spent up to now is 251.6 secs Computing kpt #: 337 total cpu time spent up to now is 252.2 secs Computing kpt #: 338 total cpu time spent up to now is 253.2 secs Computing kpt #: 339 total cpu time spent up to now is 253.8 secs Computing kpt #: 340 total cpu time spent up to now is 254.4 secs Computing kpt #: 341 total cpu time spent up to now is 255.5 secs Computing kpt #: 342 total cpu time spent up to now is 256.2 secs Computing kpt #: 343 total cpu time spent up to now is 256.9 secs Computing kpt #: 344 total cpu time spent up to now is 257.6 secs Computing kpt #: 345 total cpu time spent up to now is 258.2 secs Computing kpt #: 346 total cpu time spent up to now is 258.8 secs Computing kpt #: 347 total cpu time spent up to now is 259.3 secs Computing kpt #: 348 total cpu time spent up to now is 259.9 secs Computing kpt #: 349 total cpu time spent up to now is 260.5 secs Computing kpt #: 350 total cpu time spent up to now is 261.1 secs Computing kpt #: 351 total cpu time spent up to now is 261.7 secs Computing kpt #: 352 total cpu time spent up to now is 262.5 secs Computing kpt #: 353 total cpu time spent up to now is 263.1 secs Computing kpt #: 354 total cpu time spent up to now is 263.6 secs Computing kpt #: 355 total cpu time spent up to now is 264.4 secs Computing kpt #: 356 total cpu time spent up to now is 265.1 secs ethr = 5.56E-11, avg # of iterations = 26.4 total cpu time spent up to now is 265.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -6.4515 -6.4515 -0.9310 -0.9310 -0.9310 -0.9310 0.2870 0.2870 1.0437 1.0437 1.0437 1.0437 6.4169 6.4169 6.8357 6.8357 6.8357 6.8357 6.9462 6.9462 11.7947 11.7947 13.2490 13.2490 13.2490 13.2490 k = 0.0093-0.0053 0.0076 ( 1639 PWs) bands (ev): -6.4510 -6.4510 -0.9329 -0.9329 -0.9287 -0.9287 0.2872 0.2872 1.0396 1.0396 1.0478 1.0478 6.3966 6.3966 6.8320 6.8320 6.8502 6.8502 6.9515 6.9515 11.7955 11.7955 13.2448 13.2448 13.2515 13.2515 k = 0.0185-0.0107 0.0151 ( 1639 PWs) bands (ev): -6.4492 -6.4492 -0.9344 -0.9344 -0.9260 -0.9260 0.2878 0.2878 1.0354 1.0354 1.0519 1.0519 6.3440 6.3440 6.8234 6.8234 6.8733 6.8733 6.9770 6.9770 11.7978 11.7978 13.2325 13.2325 13.2589 13.2589 k = 0.0278-0.0160 0.0227 ( 1635 PWs) bands (ev): -6.4464 -6.4464 -0.9354 -0.9354 -0.9229 -0.9229 0.2889 0.2889 1.0312 1.0312 1.0560 1.0560 6.2733 6.2733 6.8092 6.8092 6.8800 6.8800 7.0343 7.0343 11.8013 11.8013 13.2130 13.2130 13.2712 13.2712 k = 0.0370-0.0214 0.0302 ( 1627 PWs) bands (ev): -6.4424 -6.4424 -0.9361 -0.9361 -0.9192 -0.9192 0.2904 0.2904 1.0270 1.0270 1.0601 1.0601 6.1932 6.1932 6.7896 6.7896 6.8728 6.8728 7.1120 7.1120 11.8054 11.8054 13.1876 13.1876 13.2883 13.2883 k = 0.0463-0.0267 0.0378 ( 1627 PWs) bands (ev): -6.4373 -6.4373 -0.9364 -0.9364 -0.9151 -0.9151 0.2924 0.2924 1.0227 1.0227 1.0643 1.0643 6.1083 6.1083 6.7649 6.7649 6.8577 6.8577 7.1994 7.1994 11.8093 11.8093 13.1582 13.1582 13.3103 13.3103 k = 0.0556-0.0321 0.0454 ( 1619 PWs) bands (ev): -6.4311 -6.4311 -0.9364 -0.9364 -0.9106 -0.9106 0.2947 0.2947 1.0184 1.0184 1.0685 1.0685 6.0208 6.0208 6.7355 6.7355 6.8372 6.8372 7.2919 7.2919 11.8121 11.8121 13.1268 13.1268 13.3369 13.3369 k = 0.0648-0.0374 0.0529 ( 1607 PWs) bands (ev): -6.4238 -6.4238 -0.9359 -0.9359 -0.9055 -0.9055 0.2976 0.2976 1.0140 1.0140 1.0728 1.0728 5.9319 5.9319 6.7016 6.7016 6.8120 6.8120 7.3875 7.3875 11.8124 11.8124 13.0960 13.0960 13.3681 13.3681 k = 0.0741-0.0428 0.0605 ( 1603 PWs) bands (ev): -6.4154 -6.4154 -0.9352 -0.9352 -0.9000 -0.9000 0.3008 0.3008 1.0096 1.0096 1.0772 1.0772 5.8420 5.8420 6.6634 6.6634 6.7825 6.7825 7.4852 7.4852 11.8089 11.8089 13.0681 13.0681 13.4039 13.4039 k = 0.0833-0.0481 0.0680 ( 1595 PWs) bands (ev): -6.4060 -6.4060 -0.9341 -0.9341 -0.8939 -0.8939 0.3045 0.3045 1.0051 1.0051 1.0818 1.0818 5.7517 5.7517 6.6214 6.6214 6.7491 6.7491 7.5843 7.5843 11.8002 11.8002 13.0455 13.0455 13.4440 13.4440 k = 0.0926-0.0535 0.0756 ( 1599 PWs) bands (ev): -6.3956 -6.3956 -0.9326 -0.9326 -0.8873 -0.8873 0.3086 0.3086 1.0006 1.0006 1.0864 1.0864 5.6612 5.6612 6.5757 6.5757 6.7119 6.7119 7.6844 7.6844 11.7850 11.7850 13.0304 13.0304 13.4884 13.4884 k = 0.1019-0.0588 0.0832 ( 1599 PWs) bands (ev): -6.3842 -6.3842 -0.9309 -0.9309 -0.8803 -0.8803 0.3132 0.3132 0.9962 0.9962 1.0913 1.0913 5.5705 5.5705 6.5267 6.5267 6.6711 6.6711 7.7852 7.7852 11.7625 11.7625 13.0246 13.0246 13.5369 13.5369 k = 0.1111-0.0642 0.0907 ( 1591 PWs) bands (ev): -6.3718 -6.3718 -0.9288 -0.9288 -0.8727 -0.8727 0.3182 0.3182 0.9918 0.9918 1.0963 1.0963 5.4797 5.4797 6.4747 6.4747 6.6271 6.6271 7.8865 7.8865 11.7321 11.7321 13.0290 13.0290 13.5895 13.5895 k = 0.1204-0.0695 0.0983 ( 1591 PWs) bands (ev): -6.3585 -6.3585 -0.9264 -0.9264 -0.8645 -0.8645 0.3236 0.3236 0.9874 0.9874 1.1015 1.1015 5.3888 5.3888 6.4200 6.4200 6.5800 6.5800 7.9880 7.9880 11.6939 11.6939 13.0442 13.0442 13.6459 13.6459 k = 0.1296-0.0748 0.1058 ( 1603 PWs) bands (ev): -6.3444 -6.3444 -0.9236 -0.9236 -0.8559 -0.8559 0.3295 0.3295 0.9831 0.9831 1.1069 1.1069 5.2980 5.2980 6.3628 6.3628 6.5300 6.5300 8.0895 8.0895 11.6485 11.6485 13.0701 13.0701 13.7060 13.7060 k = 0.1389-0.0802 0.1134 ( 1603 PWs) bands (ev): -6.3294 -6.3294 -0.9206 -0.9206 -0.8467 -0.8467 0.3357 0.3357 0.9789 0.9789 1.1125 1.1125 5.2070 5.2070 6.3034 6.3034 6.4774 6.4774 8.1909 8.1909 11.5970 11.5970 13.1059 13.1059 13.7698 13.7698 k = 0.1481-0.0855 0.1210 ( 1603 PWs) bands (ev): -6.3136 -6.3136 -0.9173 -0.9173 -0.8369 -0.8369 0.3424 0.3424 0.9749 0.9749 1.1185 1.1185 5.1161 5.1161 6.2421 6.2421 6.4225 6.4225 8.2919 8.2919 11.5405 11.5405 13.1509 13.1509 13.8370 13.8370 k = 0.1574-0.0909 0.1285 ( 1599 PWs) bands (ev): -6.2971 -6.2971 -0.9136 -0.9136 -0.8266 -0.8266 0.3494 0.3494 0.9711 0.9711 1.1246 1.1246 5.0250 5.0250 6.1792 6.1792 6.3654 6.3654 8.3923 8.3923 11.4801 11.4801 13.2041 13.2041 13.9076 13.9076 k = 0.1667-0.0962 0.1361 ( 1607 PWs) bands (ev): -6.2799 -6.2799 -0.9097 -0.9097 -0.8158 -0.8158 0.3568 0.3568 0.9675 0.9675 1.1311 1.1311 4.9339 4.9339 6.1148 6.1148 6.3064 6.3064 8.4919 8.4919 11.4169 11.4169 13.2646 13.2646 13.9815 13.9815 k = 0.1759-0.1016 0.1436 ( 1607 PWs) bands (ev): -6.2621 -6.2621 -0.9054 -0.9054 -0.8043 -0.8043 0.3646 0.3646 0.9642 0.9642 1.1379 1.1379 4.8426 4.8426 6.0493 6.0493 6.2458 6.2458 8.5905 8.5905 11.3520 11.3520 13.3316 13.3316 14.0585 14.0585 k = 0.1852-0.1069 0.1512 ( 1607 PWs) bands (ev): -6.2437 -6.2437 -0.9009 -0.9009 -0.7924 -0.7924 0.3726 0.3726 0.9613 0.9613 1.1450 1.1450 4.7513 4.7513 5.9829 5.9829 6.1837 6.1837 8.6879 8.6879 11.2863 11.2863 13.4043 13.4043 14.1385 14.1385 k = 0.1944-0.1123 0.1588 ( 1607 PWs) bands (ev): -6.2247 -6.2247 -0.8961 -0.8961 -0.7798 -0.7798 0.3810 0.3810 0.9588 0.9588 1.1525 1.1525 4.6598 4.6598 5.9157 5.9157 6.1203 6.1203 8.7837 8.7837 11.2203 11.2203 13.4821 13.4821 14.2214 14.2214 k = 0.2037-0.1176 0.1663 ( 1607 PWs) bands (ev): -6.2054 -6.2054 -0.8911 -0.8911 -0.7667 -0.7667 0.3895 0.3895 0.9568 0.9568 1.1603 1.1603 4.5681 4.5681 5.8481 5.8481 6.0559 6.0559 8.8778 8.8778 11.1548 11.1548 13.5643 13.5643 14.3071 14.3071 k = 0.2130-0.1230 0.1739 ( 1607 PWs) bands (ev): -6.1856 -6.1856 -0.8858 -0.8858 -0.7529 -0.7529 0.3982 0.3982 0.9553 0.9553 1.1684 1.1684 4.4764 4.4764 5.7801 5.7801 5.9908 5.9908 8.9698 8.9698 11.0903 11.0903 13.6506 13.6506 14.3956 14.3956 k = 0.2222-0.1283 0.1814 ( 1615 PWs) bands (ev): -6.1655 -6.1655 -0.8803 -0.8803 -0.7386 -0.7386 0.4071 0.4071 0.9544 0.9544 1.1770 1.1770 4.3845 4.3845 5.7121 5.7121 5.9250 5.9250 9.0596 9.0596 11.0272 11.0272 13.7405 13.7405 14.4866 14.4866 k = 0.2315-0.1336 0.1890 ( 1612 PWs) bands (ev): -6.1451 -6.1451 -0.8745 -0.8745 -0.7237 -0.7237 0.4161 0.4161 0.9543 0.9543 1.1859 1.1859 4.2925 4.2925 5.6442 5.6442 5.8588 5.8588 9.1468 9.1468 10.9658 10.9658 13.8337 13.8337 14.5802 14.5802 k = 0.2407-0.1390 0.1966 ( 1612 PWs) bands (ev): -6.1245 -6.1245 -0.8686 -0.8686 -0.7082 -0.7082 0.4251 0.4251 0.9548 0.9548 1.1953 1.1953 4.2004 4.2004 5.5766 5.5766 5.7924 5.7924 9.2311 9.2311 10.9065 10.9065 13.9298 13.9298 14.6763 14.6763 k = 0.2500-0.1443 0.2041 ( 1612 PWs) bands (ev): -6.1038 -6.1038 -0.8626 -0.8626 -0.6920 -0.6920 0.4340 0.4340 0.9562 0.9562 1.2050 1.2050 4.1083 4.1083 5.5095 5.5095 5.7260 5.7260 9.3124 9.3124 10.8493 10.8493 14.0286 14.0286 14.7747 14.7747 k = 0.2593-0.1497 0.2117 ( 1612 PWs) bands (ev): -6.0831 -6.0831 -0.8564 -0.8564 -0.6753 -0.6753 0.4428 0.4428 0.9585 0.9585 1.2153 1.2153 4.0162 4.0162 5.4430 5.4430 5.6598 5.6598 9.3902 9.3902 10.7947 10.7947 14.1299 14.1299 14.8754 14.8754 k = 0.2685-0.1550 0.2192 ( 1612 PWs) bands (ev): -6.0624 -6.0624 -0.8501 -0.8501 -0.6579 -0.6579 0.4515 0.4515 0.9617 0.9617 1.2259 1.2259 3.9242 3.9242 5.3773 5.3773 5.5939 5.5939 9.4644 9.4644 10.7426 10.7426 14.2333 14.2333 14.9782 14.9782 k = 0.2778-0.1604 0.2268 ( 1612 PWs) bands (ev): -6.0417 -6.0417 -0.8437 -0.8437 -0.6400 -0.6400 0.4599 0.4599 0.9659 0.9659 1.2371 1.2371 3.8323 3.8323 5.3127 5.3127 5.5286 5.5286 9.5347 9.5347 10.6931 10.6931 14.3387 14.3387 15.0832 15.0832 k = 0.2870-0.1657 0.2344 ( 1612 PWs) bands (ev): -6.0212 -6.0212 -0.8373 -0.8373 -0.6215 -0.6215 0.4680 0.4680 0.9711 0.9711 1.2488 1.2488 3.7407 3.7407 5.2492 5.2492 5.4640 5.4640 9.6009 9.6009 10.6465 10.6465 14.4459 14.4459 15.1335 15.1335 k = 0.2963-0.1711 0.2419 ( 1612 PWs) bands (ev): -6.0010 -6.0010 -0.8309 -0.8309 -0.6024 -0.6024 0.4758 0.4758 0.9773 0.9773 1.2609 1.2609 3.6493 3.6493 5.1870 5.1870 5.4003 5.4003 9.6628 9.6628 10.6027 10.6027 14.5546 14.5546 15.1028 15.1028 k = 0.3056-0.1764 0.2495 ( 1620 PWs) bands (ev): -5.9811 -5.9811 -0.8246 -0.8246 -0.5828 -0.5828 0.4832 0.4832 0.9846 0.9846 1.2737 1.2737 3.5583 3.5583 5.1262 5.1262 5.3377 5.3377 9.7203 9.7203 10.5618 10.5618 14.6646 14.6646 15.0794 15.0794 k = 0.3148-0.1818 0.2570 ( 1620 PWs) bands (ev): -5.9615 -5.9615 -0.8183 -0.8183 -0.5627 -0.5627 0.4901 0.4901 0.9929 0.9929 1.2870 1.2870 3.4679 3.4679 5.0672 5.0672 5.2763 5.2763 9.7732 9.7732 10.5238 10.5238 14.7756 14.7756 15.0634 15.0634 k = 0.3241-0.1871 0.2646 ( 1616 PWs) bands (ev): -5.9424 -5.9424 -0.8122 -0.8122 -0.5421 -0.5421 0.4965 0.4965 1.0022 1.0022 1.3010 1.3010 3.3781 3.3781 5.0099 5.0099 5.2164 5.2164 9.8215 9.8215 10.4887 10.4887 14.8869 14.8869 15.0549 15.0549 k = 0.3333-0.1925 0.2722 ( 1624 PWs) bands (ev): -5.9238 -5.9238 -0.8061 -0.8061 -0.5212 -0.5212 0.5025 0.5025 1.0125 1.0125 1.3157 1.3157 3.2891 3.2891 4.9545 4.9545 5.1580 5.1580 9.8651 9.8651 10.4565 10.4565 14.9949 14.9949 15.0569 15.0569 k = 0.3426-0.1978 0.2797 ( 1624 PWs) bands (ev): -5.9058 -5.9058 -0.8003 -0.8003 -0.5000 -0.5000 0.5079 0.5079 1.0236 1.0236 1.3311 1.3311 3.2009 3.2009 4.9012 4.9012 5.1015 5.1015 9.9042 9.9042 10.4272 10.4272 15.0467 15.0467 15.1219 15.1219 k = 0.3519-0.2031 0.2873 ( 1616 PWs) bands (ev): -5.8885 -5.8885 -0.7947 -0.7947 -0.4786 -0.4786 0.5129 0.5129 1.0355 1.0355 1.3473 1.3473 3.1139 3.1139 4.8501 4.8501 5.0468 5.0468 9.9387 9.9387 10.4007 10.4007 15.0593 15.0593 15.2319 15.2319 k = 0.3611-0.2085 0.2948 ( 1624 PWs) bands (ev): -5.8718 -5.8718 -0.7893 -0.7893 -0.4572 -0.4572 0.5173 0.5173 1.0480 1.0480 1.3644 1.3644 3.0280 3.0280 4.8014 4.8014 4.9943 4.9943 9.9689 9.9689 10.3770 10.3770 15.0744 15.0744 15.3444 15.3444 k = 0.3704-0.2138 0.3024 ( 1624 PWs) bands (ev): -5.8559 -5.8559 -0.7841 -0.7841 -0.4358 -0.4358 0.5212 0.5212 1.0610 1.0610 1.3825 1.3825 2.9436 2.9436 4.7552 4.7552 4.9440 4.9440 9.9948 9.9948 10.3560 10.3560 15.0936 15.0936 15.4568 15.4568 k = 0.3796-0.2192 0.3100 ( 1624 PWs) bands (ev): -5.8409 -5.8409 -0.7793 -0.7793 -0.4146 -0.4146 0.5247 0.5247 1.0742 1.0742 1.4017 1.4017 2.8607 2.8607 4.7116 4.7116 4.8962 4.8962 10.0168 10.0168 10.3375 10.3375 15.1165 15.1165 15.5682 15.5682 k = 0.3889-0.2245 0.3175 ( 1608 PWs) bands (ev): -5.8267 -5.8267 -0.7747 -0.7747 -0.3938 -0.3938 0.5277 0.5277 1.0876 1.0876 1.4221 1.4221 2.7797 2.7797 4.6707 4.6707 4.8510 4.8510 10.0351 10.0351 10.3216 10.3216 15.1426 15.1426 15.6781 15.6781 k = 0.3981-0.2299 0.3251 ( 1608 PWs) bands (ev): -5.8135 -5.8135 -0.7705 -0.7705 -0.3735 -0.3735 0.5303 0.5303 1.1008 1.1008 1.4437 1.4437 2.7007 2.7007 4.6327 4.6327 4.8086 4.8086 10.0501 10.0501 10.3078 10.3078 15.1710 15.1710 15.7858 15.7858 k = 0.4074-0.2352 0.3326 ( 1612 PWs) bands (ev): -5.8013 -5.8013 -0.7666 -0.7666 -0.3540 -0.3540 0.5325 0.5325 1.1137 1.1137 1.4667 1.4667 2.6239 2.6239 4.5977 4.5977 4.7692 4.7692 10.0621 10.0621 10.2962 10.2962 15.2009 15.2009 15.8906 15.8906 k = 0.4167-0.2406 0.3402 ( 1608 PWs) bands (ev): -5.7901 -5.7901 -0.7630 -0.7630 -0.3354 -0.3354 0.5344 0.5344 1.1261 1.1261 1.4910 1.4910 2.5498 2.5498 4.5658 4.5658 4.7328 4.7328 10.0715 10.0715 10.2864 10.2864 15.2316 15.2316 15.9915 15.9915 k = 0.4259-0.2459 0.3478 ( 1608 PWs) bands (ev): -5.7799 -5.7799 -0.7598 -0.7598 -0.3181 -0.3181 0.5359 0.5359 1.1377 1.1377 1.5167 1.5167 2.4785 2.4785 4.5370 4.5370 4.6998 4.6998 10.0788 10.0788 10.2783 10.2783 15.2620 15.2620 16.0876 16.0876 k = 0.4352-0.2513 0.3553 ( 1608 PWs) bands (ev): -5.7709 -5.7709 -0.7569 -0.7569 -0.3021 -0.3021 0.5371 0.5371 1.1484 1.1484 1.5435 1.5435 2.4107 2.4107 4.5115 4.5115 4.6702 4.6702 10.0843 10.0843 10.2715 10.2715 15.2914 15.2914 16.1777 16.1777 k = 0.4444-0.2566 0.3629 ( 1608 PWs) bands (ev): -5.7630 -5.7630 -0.7545 -0.7545 -0.2877 -0.2877 0.5381 0.5381 1.1580 1.1580 1.5712 1.5712 2.3468 2.3468 4.4893 4.4893 4.6442 4.6442 10.0885 10.0885 10.2659 10.2659 15.3189 15.3189 16.2604 16.2604 k = 0.4537-0.2619 0.3704 ( 1608 PWs) bands (ev): -5.7563 -5.7563 -0.7524 -0.7524 -0.2751 -0.2751 0.5389 0.5389 1.1664 1.1664 1.5994 1.5994 2.2877 2.2877 4.4704 4.4704 4.6219 4.6219 10.0915 10.0915 10.2614 10.2614 15.3438 15.3438 16.3343 16.3343 k = 0.4630-0.2673 0.3780 ( 1604 PWs) bands (ev): -5.7507 -5.7507 -0.7507 -0.7507 -0.2645 -0.2645 0.5394 0.5394 1.1734 1.1734 1.6269 1.6269 2.2344 2.2344 4.4549 4.4549 4.6035 4.6035 10.0937 10.0937 10.2579 10.2579 15.3653 15.3653 16.3978 16.3978 k = 0.4722-0.2726 0.3856 ( 1604 PWs) bands (ev): -5.7464 -5.7464 -0.7493 -0.7493 -0.2561 -0.2561 0.5398 0.5398 1.1789 1.1789 1.6526 1.6526 2.1886 2.1886 4.4428 4.4428 4.5890 4.5890 10.0953 10.0953 10.2551 10.2551 15.3827 15.3827 16.4493 16.4493 k = 0.4815-0.2780 0.3931 ( 1596 PWs) bands (ev): -5.7433 -5.7433 -0.7484 -0.7484 -0.2500 -0.2500 0.5401 0.5401 1.1829 1.1829 1.6741 1.6741 2.1526 2.1526 4.4342 4.4342 4.5786 4.5786 10.0964 10.0964 10.2532 10.2532 15.3955 15.3955 16.4874 16.4874 k = 0.4907-0.2833 0.4007 ( 1596 PWs) bands (ev): -5.7415 -5.7415 -0.7478 -0.7478 -0.2462 -0.2462 0.5403 0.5403 1.1854 1.1854 1.6889 1.6889 2.1291 2.1291 4.4290 4.4290 4.5723 4.5723 10.0969 10.0969 10.2520 10.2520 15.4034 15.4034 16.5108 16.5108 k = 0.5000-0.2887 0.4082 ( 1604 PWs) bands (ev): -5.7408 -5.7408 -0.7476 -0.7476 -0.2450 -0.2450 0.5403 0.5403 1.1862 1.1862 1.6942 1.6942 2.1209 2.1209 4.4273 4.4273 4.5702 4.5702 10.0971 10.0971 10.2516 10.2516 15.4060 15.4060 16.5186 16.5186 k = 0.5000-0.2887 0.4082 ( 1604 PWs) bands (ev): -5.7408 -5.7408 -0.7476 -0.7476 -0.2450 -0.2450 0.5403 0.5403 1.1862 1.1862 1.6942 1.6942 2.1209 2.1209 4.4273 4.4273 4.5702 4.5702 10.0971 10.0971 10.2516 10.2516 15.4060 15.4060 16.5186 16.5186 k = 0.5000-0.2780 0.4158 ( 1596 PWs) bands (ev): -5.7414 -5.7402 -0.7529 -0.7416 -0.2619 -0.2285 0.5337 0.5484 1.1682 1.2040 1.6919 1.6969 2.1154 2.1244 4.4195 4.4320 4.5620 4.5783 10.0988 10.0990 10.2492 10.2623 15.4006 15.4068 16.4894 16.5355 k = 0.5000-0.2673 0.4234 ( 1596 PWs) bands (ev): -5.7420 -5.7397 -0.7574 -0.7350 -0.2790 -0.2126 0.5285 0.5579 1.1501 1.2215 1.6899 1.7002 2.1082 2.1258 4.4087 4.4342 4.5533 4.5865 10.1039 10.1044 10.2551 10.2810 15.3905 15.4029 16.4465 16.5400 k = 0.5000-0.2566 0.4309 ( 1604 PWs) bands (ev): -5.7426 -5.7391 -0.7613 -0.7277 -0.2964 -0.1972 0.5249 0.5687 1.1321 1.2385 1.6878 1.7044 2.0995 2.1251 4.3945 4.4342 4.5438 4.5948 10.1126 10.1131 10.2691 10.3075 15.3758 15.3945 16.3883 16.5311 k = 0.5000-0.2459 0.4385 ( 1612 PWs) bands (ev): -5.7433 -5.7386 -0.7644 -0.7198 -0.3140 -0.1825 0.5228 0.5807 1.1144 1.2549 1.6856 1.7094 2.0896 2.1221 4.3772 4.4326 4.5330 4.6034 10.1249 10.1252 10.2914 10.3417 15.3568 15.3816 16.3136 16.5064 k = 0.5000-0.2352 0.4460 ( 1616 PWs) bands (ev): -5.7439 -5.7381 -0.7669 -0.7113 -0.3317 -0.1685 0.5222 0.5940 1.0969 1.2705 1.6829 1.7155 2.0788 2.1168 4.3569 4.4298 4.5208 4.6121 10.1405 10.1405 10.3217 10.3833 15.3337 15.3647 16.2220 16.4630 k = 0.5000-0.2245 0.4536 ( 1616 PWs) bands (ev): -5.7445 -5.7376 -0.7685 -0.7023 -0.3493 -0.1553 0.5232 0.6085 1.0799 1.2851 1.6794 1.7227 2.0676 2.1093 4.3339 4.4261 4.5069 4.6210 10.1589 10.1595 10.3598 10.4319 15.3066 15.3438 16.1145 16.3984 k = 0.5000-0.2138 0.4612 ( 1616 PWs) bands (ev): -5.7451 -5.7371 -0.7695 -0.6929 -0.3669 -0.1430 0.5257 0.6240 1.0634 1.2986 1.6748 1.7312 2.0562 2.0997 4.3084 4.4220 4.4911 4.6299 10.1802 10.1817 10.4057 10.4873 15.2761 15.3191 15.9931 16.3125 k = 0.5000-0.2031 0.4687 ( 1614 PWs) bands (ev): -5.7457 -5.7367 -0.7698 -0.6830 -0.3844 -0.1315 0.5297 0.6406 1.0476 1.3109 1.6688 1.7409 2.0453 2.0879 4.2808 4.4177 4.4736 4.6387 10.2042 10.2067 10.4589 10.5492 15.2424 15.2907 15.8607 16.2077 k = 0.5000-0.1925 0.4763 ( 1622 PWs) bands (ev): -5.7463 -5.7362 -0.7693 -0.6729 -0.4017 -0.1209 0.5349 0.6581 1.0326 1.3218 1.6610 1.7518 2.0351 2.0742 4.2515 4.4133 4.4544 4.6473 10.2306 10.2344 10.5194 10.6172 15.2058 15.2582 15.7202 16.0879 k = 0.5000-0.1818 0.4838 ( 1620 PWs) bands (ev): -5.7469 -5.7358 -0.7682 -0.6624 -0.4188 -0.1113 0.5414 0.6766 1.0185 1.3314 1.6513 1.7640 2.0262 2.0588 4.2208 4.4090 4.4337 4.6556 10.2591 10.2644 10.5869 10.6909 15.1668 15.2207 15.5753 15.9568 k = 0.5000-0.1711 0.4914 ( 1620 PWs) bands (ev): -5.7475 -5.7354 -0.7664 -0.6518 -0.4356 -0.1024 0.5489 0.6958 1.0054 1.3395 1.6395 1.7772 2.0187 2.0418 4.1891 4.4047 4.4119 4.6637 10.2894 10.2963 10.6610 10.7699 15.1256 15.1743 15.4322 15.8180 k = 0.5000-0.1604 0.4990 ( 1618 PWs) bands (ev): -5.7480 -5.7351 -0.7640 -0.6411 -0.4522 -0.0945 0.5573 0.7159 0.9936 1.3461 1.6254 1.7913 2.0130 2.0235 4.1567 4.3883 4.4015 4.6714 10.3209 10.3299 10.7415 10.8538 15.0824 15.1073 15.3043 15.6742 k = 0.5000-0.1497 0.5065 ( 1622 PWs) bands (ev): -5.7486 -5.7347 -0.7609 -0.6304 -0.4685 -0.0873 0.5662 0.7365 0.9830 1.3512 1.6091 1.8062 2.0042 2.0090 4.1241 4.3645 4.3979 4.6786 10.3534 10.3646 10.8280 10.9421 15.0008 15.0374 15.2124 15.5280 k = 0.5000-0.1390 0.5141 ( 1618 PWs) bands (ev): -5.7491 -5.7344 -0.7573 -0.6199 -0.4844 -0.0808 0.5754 0.7577 0.9740 1.3548 1.5908 1.8216 1.9842 2.0068 4.0916 4.3402 4.3947 4.6855 10.3864 10.4001 10.9204 11.0344 14.8598 14.9900 15.1528 15.3819 k = 0.5000-0.1283 0.5217 ( 1618 PWs) bands (ev): -5.7496 -5.7341 -0.7531 -0.6095 -0.4999 -0.0750 0.5847 0.7793 0.9667 1.3571 1.5708 1.8371 1.9639 2.0063 4.0596 4.3158 4.3919 4.6918 10.4195 10.4359 11.0180 11.1300 14.7039 14.9388 15.1075 15.2393 k = 0.5000-0.1176 0.5292 ( 1618 PWs) bands (ev): -5.7500 -5.7338 -0.7483 -0.5995 -0.5150 -0.0698 0.5938 0.8011 0.9612 1.3580 1.5495 1.8523 1.9439 2.0071 4.0284 4.2916 4.3895 4.6977 10.4523 10.4715 11.1207 11.2283 14.5423 14.8791 15.0682 15.1064 k = 0.5000-0.1069 0.5368 ( 1618 PWs) bands (ev): -5.7504 -5.7336 -0.7429 -0.5899 -0.5298 -0.0652 0.6023 0.8230 0.9576 1.3575 1.5272 1.8661 1.9252 2.0091 3.9985 4.2680 4.3873 4.7030 10.4842 10.5063 11.2278 11.3285 14.3790 14.8009 14.9952 15.0324 k = 0.5000-0.0962 0.5443 ( 1618 PWs) bands (ev): -5.7508 -5.7334 -0.7371 -0.5808 -0.5441 -0.0611 0.6100 0.8448 0.9561 1.3558 1.5043 1.8753 1.9112 2.0119 3.9701 4.2453 4.3854 4.7078 10.5148 10.5399 11.3389 11.4297 14.2157 14.6963 14.9154 14.9993 k = 0.5000-0.0855 0.5519 ( 1618 PWs) bands (ev): -5.7512 -5.7332 -0.7308 -0.5724 -0.5579 -0.0574 0.6168 0.8661 0.9565 1.3530 1.4815 1.8713 1.9107 2.0154 3.9437 4.2239 4.3839 4.7122 10.5437 10.5718 11.4534 11.5308 14.0539 14.5744 14.8594 14.9688 k = 0.5000-0.0748 0.5595 ( 1622 PWs) bands (ev): -5.7515 -5.7330 -0.7241 -0.5713 -0.5647 -0.0542 0.6225 0.8868 0.9587 1.3492 1.4592 1.8578 1.9200 2.0191 3.9195 4.2041 4.3825 4.7159 10.5704 10.6014 11.5704 11.6305 13.8946 14.4485 14.8163 14.9410 k = 0.5000-0.0642 0.5670 ( 1618 PWs) bands (ev): -5.7518 -5.7329 -0.7170 -0.5841 -0.5578 -0.0515 0.6272 0.9063 0.9624 1.3447 1.4378 1.8430 1.9309 2.0229 3.8979 4.1862 4.3814 4.7192 10.5945 10.6282 11.6887 11.7269 13.7394 14.3260 14.7809 14.9162 k = 0.5000-0.0535 0.5746 ( 1616 PWs) bands (ev): -5.7521 -5.7327 -0.7096 -0.5963 -0.5519 -0.0491 0.6308 0.9243 0.9671 1.3397 1.4181 1.8294 1.9412 2.0266 3.8790 4.1706 4.3805 4.7220 10.6157 10.6518 11.8069 11.8177 13.5899 14.2115 14.7515 14.8947 k = 0.5000-0.0428 0.5821 ( 1616 PWs) bands (ev): -5.7523 -5.7326 -0.7019 -0.6079 -0.5469 -0.0472 0.6334 0.9402 0.9724 1.3346 1.4007 1.8177 1.9501 2.0299 3.8632 4.1574 4.3798 4.7243 10.6335 10.6718 11.9001 11.9220 13.4490 14.1091 14.7275 14.8766 k = 0.5000-0.0321 0.5897 ( 1616 PWs) bands (ev): -5.7524 -5.7326 -0.6943 -0.6186 -0.5430 -0.0457 0.6353 0.9535 0.9776 1.3299 1.3861 1.8083 1.9573 2.0326 3.8507 4.1469 4.3793 4.7260 10.6477 10.6877 11.9707 12.0299 13.3210 14.0226 14.7087 14.8623 k = 0.5000-0.0214 0.5973 ( 1616 PWs) bands (ev): -5.7525 -5.7325 -0.6872 -0.6278 -0.5401 -0.0446 0.6365 0.9635 0.9819 1.3260 1.3751 1.8014 1.9625 2.0347 3.8417 4.1392 4.3790 4.7272 10.6580 10.6993 12.0253 12.1230 13.2136 13.9565 14.6951 14.8519 k = 0.5000-0.0107 0.6048 ( 1614 PWs) bands (ev): -5.7526 -5.7325 -0.6816 -0.6348 -0.5384 -0.0440 0.6372 0.9698 0.9848 1.3234 1.3682 1.7972 1.9657 2.0360 3.8362 4.1346 4.3787 4.7280 10.6643 10.7064 12.0601 12.1891 13.1388 13.9147 14.6870 14.8457 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -5.7526 -5.7324 -0.6793 -0.6375 -0.5378 -0.0437 0.6374 0.9719 0.9858 1.3225 1.3658 1.7958 1.9668 2.0364 3.8344 4.1330 4.3787 4.7283 10.6664 10.7087 12.0721 12.2137 13.1114 13.9004 14.6843 14.8436 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -5.7526 -5.7324 -0.6793 -0.6375 -0.5378 -0.0437 0.6374 0.9719 0.9858 1.3225 1.3658 1.7958 1.9668 2.0364 3.8344 4.1330 4.3787 4.7283 10.6664 10.7087 12.0721 12.2137 13.1114 13.9004 14.6843 14.8436 k = 0.4934 0.0114 0.6124 ( 1611 PWs) bands (ev): -5.7527 -5.7326 -0.6807 -0.6364 -0.5379 -0.0439 0.6373 0.9626 0.9932 1.3226 1.3676 1.7956 1.9617 2.0411 3.8349 4.1337 4.3808 4.7305 10.6642 10.7062 12.0663 12.2017 13.1242 13.9046 14.6889 14.8503 k = 0.4868 0.0228 0.6124 ( 1611 PWs) bands (ev): -5.7531 -5.7330 -0.6844 -0.6336 -0.5379 -0.0444 0.6369 0.9461 1.0046 1.3232 1.3724 1.7949 1.9499 2.0511 3.8360 4.1356 4.3876 4.7372 10.6574 10.6985 12.0490 12.1677 13.1622 13.9187 14.7022 14.8688 k = 0.4803 0.0342 0.6124 ( 1615 PWs) bands (ev): -5.7537 -5.7337 -0.6898 -0.6296 -0.5380 -0.0452 0.6363 0.9272 1.0160 1.3246 1.3795 1.7936 1.9354 2.0622 3.8371 4.1381 4.3993 4.7484 10.6457 10.6854 12.0210 12.1175 13.2218 13.9440 14.7233 14.8964 k = 0.4737 0.0456 0.6124 ( 1615 PWs) bands (ev): -5.7545 -5.7346 -0.6962 -0.6251 -0.5380 -0.0461 0.6353 0.9072 1.0270 1.3267 1.3884 1.7916 1.9201 2.0722 3.8376 4.1409 4.4163 4.7637 10.6290 10.6669 11.9837 12.0581 13.2981 13.9810 14.7511 14.9309 k = 0.4671 0.0570 0.6124 ( 1613 PWs) bands (ev): -5.7553 -5.7356 -0.7031 -0.6204 -0.5379 -0.0471 0.6340 0.8869 1.0374 1.3293 1.3989 1.7887 1.9046 2.0807 3.8373 4.1433 4.4390 4.7827 10.6070 10.6430 11.9389 11.9955 13.3870 14.0292 14.7844 14.9705 k = 0.4605 0.0684 0.6124 ( 1611 PWs) bands (ev): -5.7563 -5.7368 -0.7103 -0.6159 -0.5377 -0.0480 0.6321 0.8669 1.0473 1.3324 1.4107 1.7852 1.8890 2.0873 3.8360 4.1449 4.4673 4.8048 10.5798 10.6141 11.8887 11.9344 13.4852 14.0878 14.8220 15.0138 k = 0.4539 0.0798 0.6124 ( 1611 PWs) bands (ev): -5.7574 -5.7380 -0.7175 -0.6117 -0.5374 -0.0490 0.6298 0.8479 1.0566 1.3358 1.4237 1.7809 1.8734 2.0921 3.8338 4.1455 4.5008 4.8292 10.5473 10.5809 11.8360 11.8772 13.5906 14.1554 14.8625 15.0592 k = 0.4474 0.0912 0.6124 ( 1613 PWs) bands (ev): -5.7584 -5.7393 -0.7245 -0.6079 -0.5369 -0.0498 0.6269 0.8303 1.0652 1.3393 1.4376 1.7762 1.8578 2.0952 3.8309 4.1450 4.5387 4.8549 10.5101 10.5441 11.7841 11.8245 13.7015 14.2306 14.9047 15.1057 k = 0.4408 0.1026 0.6124 ( 1613 PWs) bands (ev): -5.7595 -5.7407 -0.7313 -0.6046 -0.5362 -0.0505 0.6234 0.8142 1.0733 1.3428 1.4525 1.7711 1.8421 2.0969 3.8276 4.1436 4.5800 4.8811 10.4691 10.5046 11.7359 11.7760 13.8166 14.3118 14.9475 15.1520 k = 0.4342 0.1140 0.6124 ( 1610 PWs) bands (ev): -5.7606 -5.7419 -0.7378 -0.6017 -0.5353 -0.0512 0.6194 0.8000 1.0806 1.3462 1.4680 1.7659 1.8263 2.0974 3.8239 4.1415 4.6236 4.9068 10.4257 10.4631 11.6929 11.7320 13.9349 14.3974 14.9896 15.1970 k = 0.4276 0.1253 0.6124 ( 1612 PWs) bands (ev): -5.7616 -5.7432 -0.7438 -0.5994 -0.5343 -0.0516 0.6148 0.7878 1.0872 1.3495 1.4841 1.7606 1.8104 2.0970 3.8202 4.1389 4.6683 4.9310 10.3816 10.4208 11.6557 11.6926 14.0557 14.4857 15.0299 15.2393 k = 0.4211 0.1367 0.6124 ( 1612 PWs) bands (ev): -5.7626 -5.7444 -0.7492 -0.5975 -0.5333 -0.0520 0.6100 0.7775 1.0932 1.3526 1.5005 1.7555 1.7944 2.0959 3.8166 4.1362 4.7129 4.9531 10.3384 10.3787 11.6242 11.6580 14.1779 14.5750 15.0672 15.2772 k = 0.4145 0.1481 0.6124 ( 1618 PWs) bands (ev): -5.7635 -5.7454 -0.7541 -0.5960 -0.5322 -0.0522 0.6051 0.7690 1.0983 1.3554 1.5172 1.7507 1.7785 2.0944 3.8132 4.1334 4.7562 4.9720 10.2979 10.3381 11.5982 11.6283 14.3007 14.6632 15.1001 15.3087 k = 0.4079 0.1595 0.6124 ( 1618 PWs) bands (ev): -5.7642 -5.7464 -0.7583 -0.5949 -0.5311 -0.0524 0.6004 0.7622 1.1028 1.3579 1.5337 1.7461 1.7630 2.0927 3.8101 4.1309 4.7970 4.9873 10.2616 10.3004 11.5774 11.6033 14.4227 14.7481 15.1273 15.3307 k = 0.4013 0.1709 0.6124 ( 1615 PWs) bands (ev): -5.7649 -5.7472 -0.7618 -0.5940 -0.5301 -0.0525 0.5961 0.7570 1.1064 1.3600 1.5497 1.7406 1.7495 2.0911 3.8075 4.1286 4.8342 4.9985 10.2307 10.2668 11.5612 11.5830 14.5421 14.8271 15.1470 15.3398 k = 0.3947 0.1823 0.6124 ( 1619 PWs) bands (ev): -5.7654 -5.7478 -0.7645 -0.5934 -0.5293 -0.0525 0.5925 0.7531 1.1093 1.3617 1.5645 1.7304 1.7425 2.0896 3.8055 4.1267 4.8664 5.0055 10.2062 10.2387 11.5493 11.5671 14.6557 14.8976 15.1564 15.3334 k = 0.3882 0.1937 0.6124 ( 1616 PWs) bands (ev): -5.7657 -5.7483 -0.7665 -0.5931 -0.5286 -0.0525 0.5898 0.7505 1.1114 1.3629 1.5771 1.7190 1.7396 2.0884 3.8039 4.1253 4.8920 5.0087 10.1886 10.2174 11.5412 11.5557 14.7576 14.9579 15.1508 15.3145 k = 0.3816 0.2051 0.6124 ( 1616 PWs) bands (ev): -5.7660 -5.7486 -0.7677 -0.5928 -0.5282 -0.0525 0.5881 0.7489 1.1126 1.3637 1.5859 1.7106 1.7381 2.0877 3.8030 4.1244 4.9090 5.0093 10.1781 10.2039 11.5367 11.5487 14.8344 15.0093 15.1252 15.2950 k = 0.3750 0.2165 0.6124 ( 1608 PWs) bands (ev): -5.7660 -5.7487 -0.7681 -0.5928 -0.5281 -0.0525 0.5875 0.7484 1.1130 1.3639 1.5892 1.7075 1.7376 2.0874 3.8027 4.1242 4.9151 5.0092 10.1747 10.1993 11.5353 11.5463 14.8643 15.0427 15.0972 15.2873 k = 0.3750 0.2165 0.6124 ( 1608 PWs) bands (ev): -5.7660 -5.7487 -0.7681 -0.5928 -0.5281 -0.0525 0.5875 0.7484 1.1130 1.3639 1.5892 1.7075 1.7376 2.0874 3.8027 4.1242 4.9151 5.0092 10.1747 10.1993 11.5353 11.5463 14.8643 15.0427 15.0972 15.2873 k = 0.3684 0.2127 0.6016 ( 1620 PWs) bands (ev): -5.7696 -5.7518 -0.7672 -0.6031 -0.5230 -0.0518 0.5971 0.7413 1.1407 1.3640 1.5530 1.6854 1.7227 2.1158 3.7911 4.1058 4.9569 5.0549 10.1721 10.1959 11.6202 11.6268 14.7602 15.0159 15.0511 15.2017 k = 0.3618 0.2089 0.5909 ( 1620 PWs) bands (ev): -5.7736 -5.7555 -0.7663 -0.6152 -0.5166 -0.0524 0.6070 0.7331 1.1681 1.3634 1.5159 1.6362 1.7370 2.1459 3.7848 4.0912 5.0001 5.1018 10.1677 10.1904 11.6897 11.7142 14.6509 14.9867 14.9910 15.1187 k = 0.3553 0.2051 0.5801 ( 1608 PWs) bands (ev): -5.7780 -5.7596 -0.7654 -0.6281 -0.5102 -0.0545 0.6173 0.7245 1.1940 1.3615 1.4790 1.5851 1.7565 2.1774 3.7837 4.0807 5.0447 5.1498 10.1613 10.1827 11.7546 11.7971 14.5391 14.9174 14.9511 15.0384 k = 0.3487 0.2013 0.5694 ( 1608 PWs) bands (ev): -5.7829 -5.7643 -0.7647 -0.6412 -0.5045 -0.0581 0.6277 0.7156 1.2174 1.3569 1.4442 1.5334 1.7813 2.2100 3.7878 4.0748 5.0904 5.1987 10.1526 10.1724 11.8152 11.8754 14.4259 14.8326 14.9081 14.9600 k = 0.3421 0.1975 0.5587 ( 1608 PWs) bands (ev): -5.7883 -5.7696 -0.7640 -0.6543 -0.4997 -0.0634 0.6382 0.7066 1.2371 1.3458 1.4157 1.4815 1.8119 2.2438 3.7970 4.0735 5.1372 5.2485 10.1413 10.1593 11.8719 11.9492 14.3118 14.7390 14.8582 14.8833 k = 0.3355 0.1937 0.5479 ( 1612 PWs) bands (ev): -5.7943 -5.7756 -0.7635 -0.6673 -0.4962 -0.0703 0.6486 0.6977 1.2527 1.3232 1.3988 1.4304 1.8486 2.2787 3.8112 4.0771 5.1850 5.2991 10.1275 10.1435 11.9250 12.0187 14.1973 14.6389 14.8032 14.8083 k = 0.3289 0.1899 0.5372 ( 1612 PWs) bands (ev): -5.8008 -5.7821 -0.7631 -0.6800 -0.4940 -0.0790 0.6588 0.6890 1.2632 1.2914 1.3810 1.3917 1.8915 2.3147 3.8302 4.0857 5.2336 5.3502 10.1107 10.1245 11.9751 12.0844 14.0828 14.5341 14.7351 14.7446 k = 0.3224 0.1861 0.5264 ( 1608 PWs) bands (ev): -5.8080 -5.7894 -0.7629 -0.6926 -0.4934 -0.0896 0.6685 0.6805 1.2558 1.2665 1.3361 1.3891 1.9404 2.3520 3.8539 4.0994 5.2829 5.4019 10.0911 10.1025 12.0228 12.1467 13.9685 14.4260 14.6641 14.6838 k = 0.3158 0.1823 0.5157 ( 1608 PWs) bands (ev): -5.8158 -5.7973 -0.7628 -0.7048 -0.4942 -0.1021 0.6721 0.6775 1.2195 1.2537 1.3052 1.3884 1.9949 2.3905 3.8822 4.1183 5.3328 5.4539 10.0684 10.0773 12.0685 12.2061 13.8550 14.3157 14.5953 14.6221 k = 0.3092 0.1785 0.5049 ( 1612 PWs) bands (ev): -5.8242 -5.8059 -0.7629 -0.7168 -0.4967 -0.1166 0.6639 0.6856 1.1838 1.2197 1.2943 1.3886 2.0546 2.4306 3.9149 4.1422 5.3832 5.5062 10.0426 10.0488 12.1128 12.2632 13.7425 14.2041 14.5289 14.5603 k = 0.3026 0.1747 0.4942 ( 1604 PWs) bands (ev): -5.8332 -5.8152 -0.7632 -0.7284 -0.5007 -0.1329 0.6558 0.6925 1.1494 1.1794 1.2893 1.3891 2.1190 2.4725 3.9518 4.1713 5.4339 5.5587 10.0137 10.0170 12.1562 12.3183 13.6315 14.0922 14.4648 14.4990 k = 0.2961 0.1709 0.4835 ( 1604 PWs) bands (ev): -5.8429 -5.8252 -0.7637 -0.7398 -0.5062 -0.1511 0.6477 0.6979 1.1168 1.1397 1.2841 1.3896 2.1877 2.5162 3.9929 4.2053 5.4849 5.6113 9.9817 9.9820 12.1989 12.3719 13.5224 13.9806 14.4031 14.4387 k = 0.2895 0.1671 0.4727 ( 1610 PWs) bands (ev): -5.8533 -5.8360 -0.7644 -0.7509 -0.5133 -0.1711 0.6394 0.7015 1.0867 1.1023 1.2776 1.3899 2.2601 2.5622 4.0379 4.2441 5.5360 5.6638 9.9439 9.9467 12.2413 12.4240 13.4159 13.8700 14.3439 14.3795 k = 0.2829 0.1633 0.4620 ( 1610 PWs) bands (ev): -5.8644 -5.8475 -0.7653 -0.7617 -0.5218 -0.1928 0.6308 0.7028 1.0595 1.0679 1.2697 1.3898 2.3360 2.6105 4.0868 4.2876 5.5872 5.7161 9.9026 9.9086 12.2834 12.4745 13.3127 13.7608 14.2870 14.3218 k = 0.2763 0.1595 0.4512 ( 1608 PWs) bands (ev): -5.8761 -5.8597 -0.7722 -0.7664 -0.5315 -0.2161 0.6219 0.7017 1.0354 1.0367 1.2607 1.3893 2.4150 2.6615 4.1394 4.3356 5.6384 5.7682 9.8584 9.8676 12.3253 12.5227 13.2140 13.6537 14.2325 14.2655 k = 0.2697 0.1557 0.4405 ( 1608 PWs) bands (ev): -5.8885 -5.8726 -0.7824 -0.7677 -0.5425 -0.2408 0.6124 0.6978 1.0091 1.0149 1.2506 1.3881 2.4968 2.7153 4.1956 4.3878 5.6894 5.8199 9.8112 9.8238 12.3669 12.5673 13.1217 13.5491 14.1804 14.2108 k = 0.2632 0.1519 0.4297 ( 1602 PWs) bands (ev): -5.9016 -5.8862 -0.7923 -0.7693 -0.5546 -0.2668 0.6024 0.6911 0.9849 0.9981 1.2397 1.3862 2.5811 2.7720 4.2552 4.4440 5.7401 5.8712 9.7613 9.7774 12.4080 12.6046 13.0397 13.4476 14.1307 14.1578 k = 0.2566 0.1481 0.4190 ( 1604 PWs) bands (ev): -5.9153 -5.9005 -0.8019 -0.7710 -0.5676 -0.2937 0.5917 0.6816 0.9644 0.9849 1.2281 1.3835 2.6679 2.8318 4.3180 4.5040 5.7905 5.9219 9.7086 9.7283 12.4479 12.6273 12.9755 13.3499 14.0834 14.1063 k = 0.2500 0.1443 0.4082 ( 1604 PWs) bands (ev): -5.9296 -5.9154 -0.8113 -0.7730 -0.5815 -0.3215 0.5804 0.6697 0.9472 0.9750 1.2160 1.3800 2.7568 2.8948 4.3840 4.5675 5.8404 5.9719 9.6535 9.6767 12.4859 12.6238 12.9410 13.2567 14.0386 14.0565 k = 0.2434 0.1405 0.3975 ( 1604 PWs) bands (ev): -5.9445 -5.9310 -0.8203 -0.7752 -0.5960 -0.3498 0.5685 0.6557 0.9332 0.9681 1.2036 1.3756 2.8477 2.9609 4.4530 4.6344 5.8899 6.0212 9.5959 9.6229 12.5209 12.5887 12.9414 13.1693 13.9963 14.0083 k = 0.2368 0.1367 0.3868 ( 1608 PWs) bands (ev): -5.9600 -5.9471 -0.8291 -0.7776 -0.6110 -0.3786 0.5561 0.6401 0.9222 0.9637 1.1909 1.3704 2.9405 3.0302 4.5248 4.7042 5.9387 6.0696 9.5360 9.5668 12.5319 12.5508 12.9669 13.0895 13.9567 13.9619 k = 0.2303 0.1329 0.3760 ( 1602 PWs) bands (ev): -5.9761 -5.9639 -0.8376 -0.7803 -0.6264 -0.4075 0.5434 0.6234 0.9139 0.9613 1.1781 1.3644 3.0349 3.1027 4.5993 4.7768 5.9868 6.1171 9.4739 9.5086 12.4657 12.5728 13.0051 13.0199 13.9172 13.9198 k = 0.2237 0.1291 0.3653 ( 1598 PWs) bands (ev): -5.9927 -5.9811 -0.8458 -0.7832 -0.6420 -0.4364 0.5304 0.6060 0.9079 0.9605 1.1653 1.3575 3.1309 3.1783 4.6762 4.8518 6.0342 6.1636 9.4098 9.4484 12.3969 12.5822 12.9647 13.0486 13.8745 13.8858 k = 0.2171 0.1253 0.3545 ( 1594 PWs) bands (ev): -6.0097 -5.9988 -0.8537 -0.7862 -0.6578 -0.4651 0.5174 0.5882 0.9040 0.9609 1.1527 1.3500 3.2283 3.2569 4.7554 4.9291 6.0807 6.2090 9.3437 9.3864 12.3289 12.5746 12.9282 13.0936 13.8340 13.8550 k = 0.2105 0.1215 0.3438 ( 1602 PWs) bands (ev): -6.0271 -6.0169 -0.8613 -0.7895 -0.6735 -0.4934 0.5044 0.5704 0.9019 0.9623 1.1402 1.3418 3.3270 3.3383 4.8367 5.0083 6.1263 6.2532 9.2758 9.3225 12.2633 12.5486 12.9110 13.1378 13.7961 13.8273 k = 0.2039 0.1177 0.3330 ( 1602 PWs) bands (ev): -6.0449 -6.0354 -0.8686 -0.7930 -0.6892 -0.5212 0.4915 0.5527 0.9014 0.9644 1.1280 1.3330 3.4226 3.4268 4.9199 5.0892 6.1710 6.2962 9.2062 9.2570 12.2011 12.5084 12.9086 13.1794 13.7615 13.8031 k = 0.1974 0.1140 0.3223 ( 1608 PWs) bands (ev): -6.0631 -6.0542 -0.8757 -0.7967 -0.7046 -0.5484 0.4789 0.5353 0.9021 0.9671 1.1162 1.3236 3.5095 3.5278 5.0047 5.1715 6.2146 6.3378 9.1351 9.1898 12.1427 12.4604 12.9142 13.2163 13.7309 13.7824 k = 0.1908 0.1102 0.3116 ( 1604 PWs) bands (ev): -6.0815 -6.0733 -0.8824 -0.8006 -0.7197 -0.5748 0.4665 0.5183 0.9040 0.9702 1.1048 1.3139 3.5989 3.6297 5.0909 5.2548 6.2572 6.3781 9.0625 9.1212 12.0887 12.4094 12.9225 13.2467 13.7055 13.7652 k = 0.1842 0.1064 0.3008 ( 1604 PWs) bands (ev): -6.1001 -6.0925 -0.8888 -0.8047 -0.7345 -0.6004 0.4544 0.5018 0.9067 0.9736 1.0939 1.3037 3.6906 3.7325 5.1782 5.3389 6.2986 6.4170 8.9885 9.0512 12.0392 12.3583 12.9303 13.2687 13.6865 13.7514 k = 0.1776 0.1026 0.2901 ( 1604 PWs) bands (ev): -6.1188 -6.1119 -0.8949 -0.8089 -0.7489 -0.6251 0.4427 0.4858 0.9103 0.9773 1.0835 1.2932 3.7846 3.8360 5.2664 5.4235 6.3388 6.4544 8.9133 8.9798 11.9944 12.3089 12.9359 13.2808 13.6746 13.7404 k = 0.1711 0.0988 0.2793 ( 1604 PWs) bands (ev): -6.1376 -6.1313 -0.9007 -0.8133 -0.7628 -0.6488 0.4314 0.4704 0.9145 0.9811 1.0738 1.2825 3.8806 3.9403 5.3551 5.5083 6.3779 6.4903 8.8370 8.9071 11.9544 12.2622 12.9385 13.2826 13.6696 13.7317 k = 0.1645 0.0950 0.2686 ( 1604 PWs) bands (ev): -6.1564 -6.1508 -0.9062 -0.8179 -0.7762 -0.6715 0.4205 0.4555 0.9193 0.9851 1.0646 1.2717 3.9785 4.0451 5.4441 5.5928 6.4157 6.5247 8.7597 8.8333 11.9192 12.2187 12.9379 13.2750 13.6700 13.7244 k = 0.1579 0.0912 0.2578 ( 1604 PWs) bands (ev): -6.1752 -6.1701 -0.9113 -0.8225 -0.7890 -0.6932 0.4099 0.4413 0.9245 0.9892 1.0561 1.2607 4.0782 4.1504 5.5330 5.6769 6.4523 6.5574 8.6816 8.7584 11.8888 12.1787 12.9344 13.2600 13.6734 13.7177 k = 0.1513 0.0874 0.2471 ( 1604 PWs) bands (ev): -6.1939 -6.1893 -0.9161 -0.8273 -0.8013 -0.7138 0.3998 0.4278 0.9301 0.9934 1.0483 1.2497 4.1794 4.2560 5.6216 5.7602 6.4876 6.5885 8.6027 8.6825 11.8632 12.1422 12.9288 13.2399 13.6773 13.7105 k = 0.1447 0.0836 0.2364 ( 1600 PWs) bands (ev): -6.2123 -6.2082 -0.9205 -0.8322 -0.8131 -0.7333 0.3901 0.4148 0.9359 0.9975 1.0412 1.2386 4.2821 4.3621 5.7095 5.8423 6.5217 6.6180 8.5231 8.6056 11.8422 12.1092 12.9216 13.2167 13.6794 13.7021 k = 0.1382 0.0798 0.2256 ( 1600 PWs) bands (ev): -6.2305 -6.2269 -0.9246 -0.8372 -0.8243 -0.7518 0.3809 0.4026 0.9420 1.0017 1.0347 1.2276 4.3860 4.4683 5.7963 5.9229 6.5544 6.6459 8.4429 8.5277 11.8257 12.0795 12.9138 13.1919 13.6783 13.6915 k = 0.1316 0.0760 0.2149 ( 1600 PWs) bands (ev): -6.2484 -6.2452 -0.9283 -0.8423 -0.8349 -0.7692 0.3721 0.3910 0.9482 1.0058 1.0290 1.2166 4.4911 4.5746 5.8817 6.0016 6.5859 6.6721 8.3623 8.4491 11.8134 12.0529 12.9063 13.1668 13.6729 13.6783 k = 0.1250 0.0722 0.2041 ( 1592 PWs) bands (ev): -6.2659 -6.2631 -0.9317 -0.8474 -0.8449 -0.7856 0.3637 0.3800 0.9545 1.0099 1.0240 1.2058 4.5972 4.6810 5.9653 6.0781 6.6161 6.6967 8.2813 8.3696 11.8049 12.0291 12.8999 13.1423 13.6620 13.6629 k = 0.1184 0.0684 0.1934 ( 1600 PWs) bands (ev): -6.2829 -6.2806 -0.9347 -0.8543 -0.8525 -0.8009 0.3558 0.3698 0.9608 1.0138 1.0198 1.1951 4.7040 4.7873 6.0469 6.1521 6.6450 6.7195 8.2000 8.2894 11.8000 12.0077 12.8956 13.1194 13.6426 13.6482 k = 0.1118 0.0646 0.1826 ( 1600 PWs) bands (ev): -6.2994 -6.2974 -0.9373 -0.8632 -0.8577 -0.8153 0.3483 0.3601 0.9672 1.0162 1.0177 1.1845 4.8115 4.8934 6.1261 6.2232 6.6727 6.7408 8.1185 8.2084 11.7980 11.9883 12.8940 13.0988 13.6203 13.6289 k = 0.1053 0.0608 0.1719 ( 1592 PWs) bands (ev): -6.3154 -6.3137 -0.9396 -0.8716 -0.8629 -0.8286 0.3412 0.3512 0.9734 1.0133 1.0214 1.1742 4.9195 4.9992 6.2026 6.2912 6.6991 6.7603 8.0367 8.1267 11.7985 11.9704 12.8959 13.0812 13.5952 13.6057 k = 0.0987 0.0570 0.1612 ( 1592 PWs) bands (ev): -6.3306 -6.3292 -0.9415 -0.8793 -0.8680 -0.8410 0.3346 0.3429 0.9796 1.0112 1.0250 1.1640 5.0278 5.1047 6.2760 6.3557 6.7243 6.7782 7.9548 8.0444 11.8009 11.9537 12.9020 13.0673 13.5678 13.5791 k = 0.0921 0.0532 0.1504 ( 1588 PWs) bands (ev): -6.3452 -6.3441 -0.9431 -0.8866 -0.8732 -0.8524 0.3284 0.3352 0.9856 1.0097 1.0283 1.1541 5.1363 5.2096 6.3461 6.4164 6.7483 6.7946 7.8728 7.9614 11.8044 11.9378 12.9124 13.0575 13.5386 13.5498 k = 0.0855 0.0494 0.1397 ( 1592 PWs) bands (ev): -6.3591 -6.3581 -0.9443 -0.8933 -0.8783 -0.8630 0.3227 0.3281 0.9914 1.0089 1.0314 1.1443 5.2447 5.3140 6.4126 6.4731 6.7711 6.8092 7.7907 7.8778 11.8085 11.9224 12.9276 13.0524 13.5083 13.5189 k = 0.0789 0.0456 0.1289 ( 1593 PWs) bands (ev): -6.3721 -6.3714 -0.9452 -0.8994 -0.8834 -0.8726 0.3174 0.3217 0.9968 1.0089 1.0343 1.1349 5.3529 5.4175 6.4753 6.5256 6.7927 6.8224 7.7085 7.7935 11.8124 11.9073 12.9474 13.0525 13.4775 13.4870 k = 0.0724 0.0418 0.1182 ( 1589 PWs) bands (ev): -6.3843 -6.3837 -0.9457 -0.9050 -0.8885 -0.8813 0.3125 0.3159 1.0017 1.0098 1.0370 1.1257 5.4608 5.5202 6.5340 6.5738 6.8131 6.8339 7.6263 7.7086 11.8156 11.8925 12.9716 13.0577 13.4468 13.4549 k = 0.0658 0.0380 0.1074 ( 1589 PWs) bands (ev): -6.3956 -6.3952 -0.9459 -0.9101 -0.8937 -0.8889 0.3081 0.3106 1.0056 1.0120 1.0393 1.1167 5.5680 5.6217 6.5884 6.6176 6.8322 6.8440 7.5442 7.6232 11.8178 11.8781 12.9997 13.0682 13.4168 13.4235 k = 0.0592 0.0342 0.0967 ( 1599 PWs) bands (ev): -6.4059 -6.4056 -0.9457 -0.9147 -0.8992 -0.8953 0.3041 0.3059 1.0085 1.0155 1.0414 1.1080 5.6743 5.7220 6.6383 6.6568 6.8499 6.8525 7.4622 7.5374 11.8185 11.8641 13.0309 13.0835 13.3880 13.3934 k = 0.0526 0.0304 0.0859 ( 1599 PWs) bands (ev): -6.4153 -6.4151 -0.9453 -0.9187 -0.9049 -0.9006 0.3005 0.3018 1.0110 1.0196 1.0431 1.0996 5.7794 5.8208 6.6835 6.6916 6.8596 6.8660 7.3804 7.4513 11.8178 11.8508 13.0642 13.1029 13.3610 13.3651 k = 0.0461 0.0266 0.0752 ( 1605 PWs) bands (ev): -6.4237 -6.4235 -0.9445 -0.9222 -0.9103 -0.9053 0.2974 0.2982 1.0137 1.0237 1.0445 1.0915 5.8830 5.9178 6.7222 6.7240 6.8654 6.8801 7.2993 7.3651 11.8158 11.8384 13.0984 13.1254 13.3363 13.3392 k = 0.0395 0.0228 0.0645 ( 1615 PWs) bands (ev): -6.4310 -6.4309 -0.9434 -0.9251 -0.9152 -0.9097 0.2946 0.2952 1.0168 1.0276 1.0456 1.0837 5.9845 6.0125 6.7486 6.7592 6.8698 6.8919 7.2192 7.2794 11.8127 11.8272 13.1322 13.1499 13.3140 13.3160 k = 0.0329 0.0190 0.0537 ( 1625 PWs) bands (ev): -6.4372 -6.4371 -0.9421 -0.9275 -0.9194 -0.9138 0.2923 0.2926 1.0203 1.0312 1.0462 1.0763 6.0830 6.1043 6.7713 6.7887 6.8731 6.9006 7.1413 7.1951 11.8088 11.8174 13.1641 13.1747 13.2947 13.2960 k = 0.0263 0.0152 0.0430 ( 1633 PWs) bands (ev): -6.4423 -6.4423 -0.9404 -0.9294 -0.9230 -0.9177 0.2904 0.2905 1.0241 1.0345 1.0465 1.0691 6.1772 6.1919 6.7904 6.8120 6.8752 6.9047 7.0679 7.1139 11.8048 11.8092 13.1926 13.1982 13.2786 13.2793 k = 0.0197 0.0114 0.0322 ( 1637 PWs) bands (ev): -6.4463 -6.4463 -0.9385 -0.9307 -0.9260 -0.9214 0.2889 0.2890 1.0284 1.0373 1.0464 1.0622 6.2647 6.2733 6.8063 6.8281 6.8751 6.9001 7.0051 7.0398 11.8009 11.8028 13.2165 13.2189 13.2658 13.2661 k = 0.0132 0.0076 0.0215 ( 1639 PWs) bands (ev): -6.4492 -6.4492 -0.9362 -0.9314 -0.9283 -0.9248 0.2878 0.2878 1.0331 1.0399 1.0459 1.0557 6.3407 6.3443 6.8192 6.8366 6.8682 6.8787 6.9654 6.9819 11.7977 11.7982 13.2343 13.2351 13.2565 13.2567 k = 0.0066 0.0038 0.0107 ( 1639 PWs) bands (ev): -6.4510 -6.4510 -0.9338 -0.9315 -0.9300 -0.9281 0.2872 0.2872 1.0382 1.0420 1.0450 1.0495 6.3960 6.3966 6.8290 6.8386 6.8483 6.8494 6.9502 6.9525 11.7955 11.7956 13.2453 13.2454 13.2509 13.2510 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -6.4515 -6.4515 -0.9310 -0.9310 -0.9310 -0.9310 0.2870 0.2870 1.0437 1.0437 1.0437 1.0437 6.4169 6.4169 6.8357 6.8357 6.8357 6.8357 6.9462 6.9462 11.7947 11.7947 13.2490 13.2490 13.2490 13.2490 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -6.4515 -6.4515 -0.9310 -0.9310 -0.9310 -0.9310 0.2870 0.2870 1.0437 1.0437 1.0437 1.0437 6.4169 6.4169 6.8357 6.8357 6.8357 6.8357 6.9462 6.9462 11.7947 11.7947 13.2490 13.2490 13.2490 13.2490 k = 0.0106 0.0061 0.0043 ( 1639 PWs) bands (ev): -6.4510 -6.4510 -0.9339 -0.9307 -0.9307 -0.9280 0.2872 0.2872 1.0381 1.0435 1.0435 1.0497 6.3967 6.3967 6.8291 6.8400 6.8479 6.8479 6.9512 6.9512 11.7955 11.7955 13.2457 13.2457 13.2506 13.2507 k = 0.0213 0.0123 0.0087 ( 1639 PWs) bands (ev): -6.4493 -6.4493 -0.9365 -0.9298 -0.9298 -0.9248 0.2878 0.2878 1.0330 1.0428 1.0428 1.0561 6.3435 6.3435 6.8202 6.8420 6.8705 6.8705 6.9728 6.9728 11.7979 11.7979 13.2358 13.2358 13.2555 13.2556 k = 0.0319 0.0184 0.0130 ( 1633 PWs) bands (ev): -6.4464 -6.4464 -0.9388 -0.9282 -0.9282 -0.9213 0.2889 0.2889 1.0283 1.0417 1.0417 1.0628 6.2702 6.2702 6.8090 6.8416 6.8818 6.8818 7.0197 7.0197 11.8019 11.8019 13.2201 13.2201 13.2636 13.2636 k = 0.0426 0.0246 0.0174 ( 1630 PWs) bands (ev): -6.4425 -6.4425 -0.9409 -0.9261 -0.9261 -0.9178 0.2904 0.2904 1.0241 1.0401 1.0401 1.0699 6.1853 6.1853 6.7956 6.8389 6.8809 6.8809 7.0843 7.0843 11.8072 11.8072 13.1996 13.1996 13.2748 13.2748 k = 0.0532 0.0307 0.0217 ( 1630 PWs) bands (ev): -6.4375 -6.4375 -0.9428 -0.9232 -0.9232 -0.9140 0.2923 0.2923 1.0204 1.0381 1.0381 1.0774 6.0932 6.0932 6.7802 6.8339 6.8735 6.8735 7.1567 7.1567 11.8138 11.8138 13.1754 13.1754 13.2889 13.2891 k = 0.0638 0.0369 0.0261 ( 1615 PWs) bands (ev): -6.4313 -6.4313 -0.9444 -0.9198 -0.9198 -0.9101 0.2948 0.2948 1.0172 1.0357 1.0357 1.0852 5.9961 5.9961 6.7627 6.8266 6.8621 6.8621 7.2322 7.2322 11.8216 11.8216 13.1488 13.1488 13.3058 13.3063 k = 0.0745 0.0430 0.0304 ( 1606 PWs) bands (ev): -6.4241 -6.4241 -0.9458 -0.9156 -0.9156 -0.9061 0.2976 0.2976 1.0146 1.0328 1.0328 1.0932 5.8952 5.8952 6.7433 6.8171 6.8477 6.8477 7.3084 7.3084 11.8305 11.8305 13.1215 13.1215 13.3253 13.3262 k = 0.0851 0.0491 0.0347 ( 1600 PWs) bands (ev): -6.4159 -6.4159 -0.9469 -0.9108 -0.9108 -0.9020 0.3009 0.3009 1.0125 1.0297 1.0297 1.1016 5.7911 5.7911 6.7220 6.8054 6.8307 6.8307 7.3843 7.3843 11.8401 11.8401 13.0945 13.0945 13.3473 13.3487 k = 0.0957 0.0553 0.0391 ( 1606 PWs) bands (ev): -6.4067 -6.4067 -0.9477 -0.9053 -0.9053 -0.8979 0.3047 0.3047 1.0110 1.0261 1.0261 1.1101 5.6844 5.6844 6.6990 6.7915 6.8115 6.8115 7.4592 7.4592 11.8505 11.8505 13.0693 13.0693 13.3714 13.3735 k = 0.1064 0.0614 0.0434 ( 1606 PWs) bands (ev): -6.3966 -6.3966 -0.9483 -0.8990 -0.8990 -0.8937 0.3090 0.3090 1.0101 1.0222 1.0222 1.1190 5.5754 5.5754 6.6744 6.7757 6.7902 6.7902 7.5326 7.5326 11.8617 11.8617 13.0468 13.0468 13.3974 13.4003 k = 0.1170 0.0676 0.0478 ( 1594 PWs) bands (ev): -6.3855 -6.3855 -0.9486 -0.8921 -0.8921 -0.8895 0.3138 0.3138 1.0098 1.0180 1.0180 1.1280 5.4642 5.4642 6.6484 6.7579 6.7671 6.7671 7.6041 7.6041 11.8736 11.8736 13.0280 13.0280 13.4251 13.4289 k = 0.1277 0.0737 0.0521 ( 1594 PWs) bands (ev): -6.3735 -6.3735 -0.9487 -0.8853 -0.8843 -0.8843 0.3191 0.3191 1.0102 1.0136 1.0136 1.1372 5.3510 5.3510 6.6210 6.7383 6.7422 6.7422 7.6735 7.6735 11.8863 11.8863 13.0133 13.0133 13.4541 13.4590 k = 0.1383 0.0798 0.0565 ( 1594 PWs) bands (ev): -6.3607 -6.3607 -0.9486 -0.8811 -0.8757 -0.8757 0.3249 0.3249 1.0089 1.0089 1.0112 1.1466 5.2360 5.2360 6.5923 6.7158 6.7158 6.7169 7.7405 7.7405 11.9001 11.9001 13.0033 13.0033 13.4841 13.4901 k = 0.1489 0.0860 0.0608 ( 1588 PWs) bands (ev): -6.3471 -6.3471 -0.9482 -0.8770 -0.8663 -0.8663 0.3313 0.3313 1.0040 1.0040 1.0129 1.1561 5.1194 5.1194 6.5626 6.6879 6.6879 6.6939 7.8049 7.8049 11.9153 11.9153 12.9981 12.9981 13.5147 13.5219 k = 0.1596 0.0921 0.0651 ( 1591 PWs) bands (ev): -6.3328 -6.3328 -0.9476 -0.8730 -0.8561 -0.8561 0.3381 0.3381 0.9990 0.9990 1.0153 1.1658 5.0012 5.0012 6.5320 6.6589 6.6589 6.6695 7.8664 7.8664 11.9323 11.9323 12.9976 12.9976 13.5457 13.5542 k = 0.1702 0.0983 0.0695 ( 1591 PWs) bands (ev): -6.3178 -6.3178 -0.9468 -0.8690 -0.8449 -0.8449 0.3455 0.3455 0.9939 0.9939 1.0183 1.1755 4.8818 4.8818 6.5005 6.6286 6.6286 6.6436 7.9249 7.9249 11.9516 11.9516 13.0016 13.0016 13.5766 13.5863 k = 0.1809 0.1044 0.0738 ( 1594 PWs) bands (ev): -6.3022 -6.3022 -0.9457 -0.8652 -0.8328 -0.8328 0.3534 0.3534 0.9887 0.9887 1.0221 1.1853 4.7611 4.7611 6.4685 6.5975 6.5975 6.6165 7.9802 7.9802 11.9736 11.9736 13.0097 13.0097 13.6071 13.6181 k = 0.1915 0.1106 0.0782 ( 1600 PWs) bands (ev): -6.2861 -6.2861 -0.9445 -0.8616 -0.8198 -0.8198 0.3617 0.3617 0.9835 0.9835 1.0265 1.1951 4.6394 4.6394 6.4358 6.5655 6.5655 6.5882 8.0321 8.0321 11.9987 11.9987 13.0217 13.0217 13.6369 13.6490 k = 0.2021 0.1167 0.0825 ( 1606 PWs) bands (ev): -6.2695 -6.2695 -0.9430 -0.8581 -0.8058 -0.8058 0.3706 0.3706 0.9783 0.9783 1.0316 1.2049 4.5168 4.5168 6.4029 6.5329 6.5329 6.5590 8.0805 8.0805 12.0275 12.0275 13.0368 13.0368 13.6655 13.6787 k = 0.2128 0.1228 0.0869 ( 1606 PWs) bands (ev): -6.2525 -6.2525 -0.9414 -0.8549 -0.7907 -0.7907 0.3799 0.3799 0.9733 0.9733 1.0374 1.2147 4.3936 4.3936 6.3698 6.4997 6.4997 6.5288 8.1255 8.1255 12.0602 12.0602 13.0547 13.0547 13.6928 13.7069 k = 0.2234 0.1290 0.0912 ( 1606 PWs) bands (ev): -6.2352 -6.2352 -0.9396 -0.8518 -0.7747 -0.7747 0.3897 0.3897 0.9685 0.9685 1.0439 1.2244 4.2698 4.2698 6.3365 6.4662 6.4662 6.4980 8.1669 8.1669 12.0971 12.0971 13.0749 13.0749 13.7184 13.7332 k = 0.2340 0.1351 0.0955 ( 1612 PWs) bands (ev): -6.2177 -6.2177 -0.9376 -0.8490 -0.7576 -0.7576 0.3998 0.3998 0.9640 0.9640 1.0510 1.2340 4.1458 4.1458 6.3034 6.4325 6.4325 6.4665 8.2047 8.2047 12.1383 12.1383 13.0968 13.0968 13.7420 13.7574 k = 0.2447 0.1413 0.0999 ( 1603 PWs) bands (ev): -6.1999 -6.1999 -0.9355 -0.8464 -0.7394 -0.7394 0.4103 0.4103 0.9598 0.9598 1.0588 1.2434 4.0216 4.0216 6.2705 6.3987 6.3987 6.4346 8.2391 8.2391 12.1838 12.1838 13.1201 13.1201 13.7636 13.7792 k = 0.2553 0.1474 0.1042 ( 1609 PWs) bands (ev): -6.1821 -6.1821 -0.9332 -0.8441 -0.7201 -0.7201 0.4211 0.4211 0.9562 0.9562 1.0672 1.2527 3.8975 3.8975 6.2379 6.3650 6.3650 6.4023 8.2700 8.2700 12.2336 12.2336 13.1445 13.1445 13.7828 13.7985 k = 0.2660 0.1536 0.1086 ( 1606 PWs) bands (ev): -6.1642 -6.1642 -0.9308 -0.8421 -0.6998 -0.6998 0.4322 0.4322 0.9531 0.9531 1.0762 1.2617 3.7737 3.7737 6.2059 6.3315 6.3315 6.3699 8.2977 8.2977 12.2873 12.2873 13.1696 13.1696 13.7997 13.8152 k = 0.2766 0.1597 0.1129 ( 1606 PWs) bands (ev): -6.1464 -6.1464 -0.9283 -0.8404 -0.6785 -0.6785 0.4434 0.4434 0.9507 0.9507 1.0857 1.2704 3.6504 3.6504 6.1745 6.2984 6.2984 6.3373 8.3222 8.3222 12.3446 12.3446 13.1954 13.1954 13.8142 13.8293 k = 0.2872 0.1658 0.1173 ( 1615 PWs) bands (ev): -6.1287 -6.1287 -0.9256 -0.8389 -0.6561 -0.6561 0.4547 0.4547 0.9492 0.9492 1.0957 1.2787 3.5277 3.5277 6.1438 6.2657 6.2657 6.3048 8.3437 8.3437 12.4049 12.4049 13.2217 13.2217 13.8262 13.8408 k = 0.2979 0.1720 0.1216 ( 1615 PWs) bands (ev): -6.1113 -6.1113 -0.9229 -0.8377 -0.6328 -0.6328 0.4659 0.4659 0.9488 0.9488 1.1062 1.2868 3.4060 3.4060 6.1140 6.2336 6.2336 6.2725 8.3625 8.3625 12.4676 12.4676 13.2486 13.2486 13.8360 13.8497 k = 0.3085 0.1781 0.1259 ( 1609 PWs) bands (ev): -6.0942 -6.0942 -0.9200 -0.8368 -0.6086 -0.6086 0.4771 0.4771 0.9496 0.9496 1.1172 1.2943 3.2855 3.2855 6.0853 6.2023 6.2023 6.2406 8.3788 8.3788 12.5319 12.5319 13.2763 13.2763 13.8435 13.8564 k = 0.3191 0.1843 0.1303 ( 1609 PWs) bands (ev): -6.0775 -6.0775 -0.9171 -0.8362 -0.5836 -0.5836 0.4879 0.4879 0.9518 0.9518 1.1284 1.3014 3.1662 3.1662 6.0577 6.1719 6.1719 6.2090 8.3927 8.3927 12.5967 12.5967 13.3050 13.3050 13.8490 13.8608 k = 0.3298 0.1904 0.1346 ( 1609 PWs) bands (ev): -6.0612 -6.0612 -0.9141 -0.8359 -0.5579 -0.5579 0.4984 0.4984 0.9557 0.9557 1.1400 1.3080 3.0486 3.0486 6.0314 6.1425 6.1425 6.1781 8.4046 8.4046 12.6611 12.6611 13.3352 13.3352 13.8526 13.8633 k = 0.3404 0.1965 0.1390 ( 1610 PWs) bands (ev): -6.0455 -6.0455 -0.9110 -0.8359 -0.5317 -0.5317 0.5084 0.5084 0.9615 0.9615 1.1518 1.3140 2.9327 2.9327 6.0065 6.1142 6.1142 6.1479 8.4146 8.4146 12.7239 12.7239 13.3673 13.3673 13.8545 13.8642 k = 0.3511 0.2027 0.1433 ( 1610 PWs) bands (ev): -6.0305 -6.0305 -0.9078 -0.8362 -0.5051 -0.5051 0.5177 0.5177 0.9695 0.9695 1.1638 1.3193 2.8189 2.8189 5.9830 6.0871 6.0871 6.1185 8.4229 8.4229 12.7837 12.7837 13.4018 13.4018 13.8550 13.8635 k = 0.3617 0.2088 0.1477 ( 1610 PWs) bands (ev): -6.0161 -6.0161 -0.9046 -0.8367 -0.4783 -0.4783 0.5263 0.5263 0.9799 0.9799 1.1759 1.3240 2.7073 2.7073 5.9612 6.0614 6.0614 6.0900 8.4297 8.4297 12.8394 12.8394 13.4392 13.4392 13.8542 13.8617 k = 0.3723 0.2150 0.1520 ( 1610 PWs) bands (ev): -6.0025 -6.0025 -0.9014 -0.8375 -0.4516 -0.4516 0.5339 0.5339 0.9929 0.9929 1.1881 1.3280 2.5982 2.5982 5.9410 6.0371 6.0371 6.0627 8.4353 8.4353 12.8899 12.8899 13.4796 13.4796 13.8525 13.8589 k = 0.3830 0.2211 0.1564 ( 1607 PWs) bands (ev): -5.9897 -5.9897 -0.8981 -0.8385 -0.4252 -0.4252 0.5407 0.5407 1.0088 1.0088 1.2002 1.3312 2.4919 2.4919 5.9227 6.0143 6.0143 6.0365 8.4398 8.4398 12.9347 12.9347 13.5230 13.5230 13.8500 13.8554 k = 0.3936 0.2273 0.1607 ( 1607 PWs) bands (ev): -5.9778 -5.9778 -0.8948 -0.8397 -0.3994 -0.3994 0.5464 0.5464 1.0278 1.0278 1.2122 1.3336 2.3887 2.3887 5.9062 5.9933 5.9933 6.0116 8.4434 8.4434 12.9734 12.9734 13.5688 13.5688 13.8469 13.8514 k = 0.4043 0.2334 0.1650 ( 1601 PWs) bands (ev): -5.9668 -5.9668 -0.8915 -0.8412 -0.3746 -0.3746 0.5512 0.5512 1.0500 1.0500 1.2240 1.3353 2.2889 2.2889 5.8916 5.9739 5.9739 5.9881 8.4461 8.4461 13.0061 13.0061 13.6161 13.6161 13.8435 13.8472 k = 0.4149 0.2395 0.1694 ( 1601 PWs) bands (ev): -5.9569 -5.9569 -0.8882 -0.8429 -0.3510 -0.3510 0.5550 0.5550 1.0753 1.0753 1.2355 1.3360 2.1929 2.1929 5.8791 5.9563 5.9563 5.9662 8.4483 8.4483 13.0332 13.0332 13.6636 13.6636 13.8399 13.8429 k = 0.4255 0.2457 0.1737 ( 1607 PWs) bands (ev): -5.9480 -5.9480 -0.8849 -0.8449 -0.3291 -0.3291 0.5580 0.5580 1.1038 1.1038 1.2468 1.3359 2.1010 2.1010 5.8686 5.9406 5.9406 5.9458 8.4499 8.4499 13.0554 13.0554 13.7097 13.7097 13.8363 13.8387 k = 0.4362 0.2518 0.1781 ( 1610 PWs) bands (ev): -5.9402 -5.9402 -0.8816 -0.8469 -0.3091 -0.3091 0.5603 0.5603 1.1352 1.1352 1.2576 1.3349 2.0139 2.0139 5.8602 5.9269 5.9269 5.9272 8.4511 8.4511 13.0732 13.0732 13.7532 13.7532 13.8329 13.8347 k = 0.4468 0.2580 0.1824 ( 1610 PWs) bands (ev): -5.9335 -5.9335 -0.8783 -0.8492 -0.2915 -0.2915 0.5619 0.5619 1.1690 1.1690 1.2679 1.3330 1.9324 1.9324 5.8539 5.9103 5.9152 5.9152 8.4520 8.4520 13.0872 13.0872 13.7925 13.7925 13.8297 13.8312 k = 0.4574 0.2641 0.1868 ( 1610 PWs) bands (ev): -5.9280 -5.9280 -0.8750 -0.8516 -0.2766 -0.2766 0.5630 0.5630 1.2043 1.2043 1.2777 1.3302 1.8577 1.8577 5.8499 5.8953 5.9055 5.9055 8.4526 8.4526 13.0981 13.0981 13.8264 13.8264 13.8271 13.8281 k = 0.4681 0.2702 0.1911 ( 1604 PWs) bands (ev): -5.9237 -5.9237 -0.8718 -0.8542 -0.2646 -0.2646 0.5638 0.5638 1.2394 1.2394 1.2869 1.3266 1.7917 1.7917 5.8480 5.8823 5.8980 5.8980 8.4530 8.4530 13.1061 13.1061 13.8249 13.8256 13.8540 13.8540 k = 0.4787 0.2764 0.1954 ( 1604 PWs) bands (ev): -5.9206 -5.9206 -0.8687 -0.8569 -0.2558 -0.2558 0.5642 0.5642 1.2712 1.2712 1.2954 1.3220 1.7377 1.7377 5.8483 5.8713 5.8926 5.8926 8.4533 8.4533 13.1116 13.1116 13.8233 13.8238 13.8742 13.8742 k = 0.4894 0.2825 0.1998 ( 1616 PWs) bands (ev): -5.9188 -5.9188 -0.8656 -0.8597 -0.2505 -0.2505 0.5644 0.5644 1.2946 1.2946 1.3032 1.3166 1.7009 1.7009 5.8508 5.8623 5.8893 5.8893 8.4535 8.4535 13.1148 13.1148 13.8223 13.8226 13.8866 13.8866 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -5.9181 -5.9181 -0.8626 -0.8626 -0.2487 -0.2487 0.5645 0.5645 1.3034 1.3034 1.3103 1.3103 1.6876 1.6876 5.8555 5.8555 5.8882 5.8882 8.4535 8.4535 13.1158 13.1158 13.8221 13.8221 13.8908 13.8908 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -5.9181 -5.9181 -0.8626 -0.8626 -0.2487 -0.2487 0.5645 0.5645 1.3034 1.3034 1.3103 1.3103 1.6876 1.6876 5.8555 5.8555 5.8882 5.8882 8.4535 8.4535 13.1158 13.1158 13.8221 13.8221 13.8908 13.8908 k = 0.5038 0.2777 0.2103 ( 1617 PWs) bands (ev): -5.9183 -5.9173 -0.8623 -0.8623 -0.2594 -0.2383 0.5611 0.5685 1.2918 1.2923 1.3217 1.3224 1.6786 1.6973 5.8454 5.8494 5.8802 5.8960 8.4531 8.4677 13.0961 13.1331 13.8041 13.8124 13.8853 13.9205 k = 0.5076 0.2668 0.2165 ( 1605 PWs) bands (ev): -5.9180 -5.9159 -0.8615 -0.8614 -0.2702 -0.2280 0.5583 0.5730 1.2782 1.2787 1.3360 1.3381 1.6703 1.7079 5.8147 5.8346 5.8770 5.8961 8.4666 8.4950 13.0733 13.1480 13.7613 13.7964 13.9009 13.9536 k = 0.5114 0.2559 0.2227 ( 1601 PWs) bands (ev): -5.9170 -5.9140 -0.8602 -0.8600 -0.2811 -0.2180 0.5562 0.5780 1.2651 1.2655 1.3503 1.3545 1.6626 1.7196 5.7696 5.8118 5.8733 5.8880 8.4936 8.5345 13.0466 13.1603 13.7103 13.7817 13.9218 13.9838 k = 0.5152 0.2449 0.2289 ( 1602 PWs) bands (ev): -5.9155 -5.9115 -0.8583 -0.8579 -0.2920 -0.2083 0.5548 0.5833 1.2527 1.2528 1.3642 1.3715 1.6553 1.7324 5.7134 5.7800 5.8670 5.8738 8.5332 8.5850 13.0154 13.1690 13.6570 13.7711 13.9437 14.0100 k = 0.5189 0.2340 0.2351 ( 1612 PWs) bands (ev): -5.9134 -5.9084 -0.8561 -0.8552 -0.3030 -0.1990 0.5542 0.5890 1.2408 1.2411 1.3777 1.3890 1.6485 1.7464 5.6479 5.7385 5.8553 5.8579 8.5842 8.6448 12.9791 13.1720 13.6055 13.7660 13.9659 14.0322 k = 0.5227 0.2231 0.2412 ( 1607 PWs) bands (ev): -5.9108 -5.9048 -0.8534 -0.8518 -0.3140 -0.1899 0.5543 0.5950 1.2296 1.2304 1.3905 1.4071 1.6421 1.7619 5.5746 5.6874 5.8339 5.8459 8.6451 8.7126 12.9377 13.1659 13.5603 13.7674 13.9882 14.0511 k = 0.5265 0.2121 0.2474 ( 1607 PWs) bands (ev): -5.9076 -5.9007 -0.8503 -0.8478 -0.3249 -0.1812 0.5552 0.6011 1.2193 1.2206 1.4025 1.4255 1.6360 1.7787 5.4949 5.6276 5.8103 5.8312 8.7145 8.7869 12.8912 13.1466 13.5265 13.7757 14.0109 14.0672 k = 0.5303 0.2012 0.2536 ( 1609 PWs) bands (ev): -5.9039 -5.8961 -0.8468 -0.8431 -0.3357 -0.1729 0.5569 0.6073 1.2099 1.2117 1.4136 1.4443 1.6304 1.7971 5.4100 5.5603 5.7846 5.8137 8.7908 8.8662 12.8401 13.1115 13.5074 13.7909 14.0344 14.0813 k = 0.5341 0.1903 0.2598 ( 1609 PWs) bands (ev): -5.8998 -5.8911 -0.8430 -0.8378 -0.3464 -0.1649 0.5594 0.6135 1.2015 1.2039 1.4237 1.4631 1.6254 1.8169 5.3211 5.4871 5.7570 5.7938 8.8726 8.9494 12.7852 13.0616 13.5028 13.8127 14.0593 14.0944 k = 0.5379 0.1793 0.2660 ( 1607 PWs) bands (ev): -5.8952 -5.8856 -0.8389 -0.8318 -0.3569 -0.1573 0.5627 0.6195 1.1940 1.1973 1.4326 1.4818 1.6211 1.8381 5.2291 5.4090 5.7276 5.7714 8.9585 9.0352 12.7273 13.0005 13.5096 13.8405 14.0861 14.1072 k = 0.5417 0.1684 0.2722 ( 1599 PWs) bands (ev): -5.8902 -5.8797 -0.8346 -0.8251 -0.3672 -0.1501 0.5669 0.6253 1.1876 1.1920 1.4406 1.4998 1.6179 1.8605 5.1349 5.3273 5.6965 5.7468 9.0472 9.1225 12.6672 12.9321 13.5243 13.8738 14.1155 14.1208 k = 0.5455 0.1575 0.2784 ( 1595 PWs) bands (ev): -5.8848 -5.8735 -0.8302 -0.8178 -0.3774 -0.1431 0.5718 0.6307 1.1822 1.1880 1.4475 1.5165 1.6165 1.8841 5.0394 5.2430 5.6638 5.7201 9.1376 9.2103 12.6059 12.8595 13.5445 13.9117 14.1362 14.1480 k = 0.5492 0.1465 0.2845 ( 1594 PWs) bands (ev): -5.8790 -5.8670 -0.8255 -0.8098 -0.3873 -0.1365 0.5776 0.6356 1.1777 1.1855 1.4533 1.5305 1.6180 1.9085 4.9434 5.1571 5.6295 5.6915 9.2285 9.2977 12.5440 12.7849 13.5686 13.9530 14.1547 14.1839 k = 0.5530 0.1356 0.2907 ( 1596 PWs) bands (ev): -5.8730 -5.8602 -0.8208 -0.8012 -0.3970 -0.1302 0.5841 0.6399 1.1743 1.1847 1.4583 1.5406 1.6236 1.9336 4.8475 5.0704 5.5940 5.6612 9.3190 9.3837 12.4822 12.7095 13.5956 13.9967 14.1776 14.2235 k = 0.5568 0.1247 0.2969 ( 1598 PWs) bands (ev): -5.8666 -5.8532 -0.8160 -0.7920 -0.4064 -0.1241 0.5913 0.6435 1.1719 1.1855 1.4624 1.5461 1.6339 1.9590 4.7523 4.9836 5.5572 5.6293 9.4082 9.4677 12.4210 12.6344 13.6254 14.0414 14.2064 14.2669 k = 0.5606 0.1137 0.3031 ( 1598 PWs) bands (ev): -5.8601 -5.8460 -0.8112 -0.7822 -0.4156 -0.1182 0.5992 0.6463 1.1704 1.1882 1.4658 1.5479 1.6479 1.9845 4.6586 4.8976 5.5195 5.5961 9.4950 9.5487 12.3609 12.5603 13.6579 14.0857 14.2427 14.3140 k = 0.5644 0.1028 0.3093 ( 1598 PWs) bands (ev): -5.8534 -5.8387 -0.8065 -0.7719 -0.4246 -0.1125 0.6077 0.6482 1.1697 1.1927 1.4685 1.5473 1.6641 2.0097 4.5668 4.8129 5.4810 5.5617 9.5787 9.6262 12.3021 12.4876 13.6935 14.1292 14.2871 14.3646 k = 0.5682 0.0919 0.3155 ( 1598 PWs) bands (ev): -5.8466 -5.8313 -0.8019 -0.7610 -0.4332 -0.1070 0.6168 0.6492 1.1699 1.1990 1.4707 1.5455 1.6813 2.0343 4.4776 4.7302 5.4419 5.5263 9.6586 9.6995 12.2450 12.4166 13.7326 14.1725 14.3391 14.4184 k = 0.5720 0.0809 0.3217 ( 1599 PWs) bands (ev): -5.8397 -5.8239 -0.7974 -0.7497 -0.4416 -0.1016 0.6263 0.6493 1.1707 1.2073 1.4725 1.5434 1.6984 2.0578 4.3915 4.6502 5.4023 5.4901 9.7339 9.7680 12.1896 12.3476 13.7757 14.2169 14.3974 14.4748 k = 0.5758 0.0700 0.3278 ( 1607 PWs) bands (ev): -5.8328 -5.8166 -0.7931 -0.7379 -0.4497 -0.0964 0.6362 0.6484 1.1721 1.2174 1.4739 1.5414 1.7149 2.0798 4.3092 4.5735 5.3625 5.4533 9.8041 9.8314 12.1362 12.2805 13.8234 14.2640 14.4604 14.5333 k = 0.5795 0.0590 0.3340 ( 1603 PWs) bands (ev): -5.8259 -5.8093 -0.7891 -0.7258 -0.4576 -0.0912 0.6464 0.6466 1.1739 1.2292 1.4752 1.5402 1.7301 2.1000 4.2312 4.5008 5.3227 5.4161 9.8687 9.8891 12.0846 12.2155 13.8764 14.3149 14.5268 14.5932 k = 0.5833 0.0481 0.3402 ( 1607 PWs) bands (ev): -5.8191 -5.8021 -0.7853 -0.7134 -0.4652 -0.0862 0.6440 0.6568 1.1757 1.2426 1.4765 1.5401 1.7437 2.1178 4.1581 4.4327 5.2831 5.3787 9.9274 9.9412 12.0347 12.1524 13.9349 14.3704 14.5954 14.6537 k = 0.5871 0.0372 0.3464 ( 1607 PWs) bands (ev): -5.8125 -5.7952 -0.7818 -0.7008 -0.4726 -0.0813 0.6407 0.6672 1.1773 1.2573 1.4780 1.5415 1.7553 2.1328 4.0905 4.3699 5.2438 5.3413 9.9798 9.9873 11.9865 12.0912 13.9993 14.4308 14.6654 14.7141 k = 0.5909 0.0262 0.3526 ( 1611 PWs) bands (ev): -5.8061 -5.7885 -0.7787 -0.6881 -0.4797 -0.0766 0.6367 0.6775 1.1783 1.2730 1.4800 1.5450 1.7644 2.1445 4.0290 4.3130 5.2051 5.3040 10.0260 10.0276 11.9397 12.0316 14.0698 14.4962 14.7359 14.7733 k = 0.5947 0.0153 0.3588 ( 1613 PWs) bands (ev): -5.7999 -5.7822 -0.7760 -0.6753 -0.4866 -0.0720 0.6321 0.6877 1.1784 1.2893 1.4829 1.5510 1.7708 2.1527 3.9740 4.2624 5.1672 5.2672 10.0622 10.0659 11.8942 11.9734 14.1463 14.5664 14.8062 14.8301 k = 0.5985 0.0044 0.3649 ( 1617 PWs) bands (ev): -5.7940 -5.7762 -0.7736 -0.6627 -0.4932 -0.0678 0.6271 0.6976 1.1771 1.3055 1.4872 1.5600 1.7743 2.1569 3.9260 4.2188 5.1303 5.2309 10.0913 10.0998 11.8496 11.9165 14.2286 14.6405 14.8756 14.8831 k = 0.6023-0.0066 0.3711 ( 1617 PWs) bands (ev): -5.7886 -5.7706 -0.7716 -0.6503 -0.4995 -0.0638 0.6217 0.7071 1.1741 1.3209 1.4935 1.5724 1.7746 2.1571 3.8854 4.1826 5.0945 5.1954 10.1152 10.1278 11.8058 11.8606 14.3162 14.7176 14.9309 14.9434 k = 0.6061-0.0175 0.3773 ( 1611 PWs) bands (ev): -5.7835 -5.7655 -0.7700 -0.6384 -0.5056 -0.0602 0.6161 0.7160 1.1692 1.3347 1.5025 1.5884 1.7718 2.1531 3.8525 4.1539 5.0601 5.1609 10.1344 10.1505 11.7625 11.8055 14.4084 14.7961 14.9715 15.0088 k = 0.6098-0.0284 0.3835 ( 1610 PWs) bands (ev): -5.7788 -5.7609 -0.7689 -0.6270 -0.5113 -0.0572 0.6103 0.7243 1.1621 1.3461 1.5146 1.6084 1.7659 2.1452 3.8273 4.1330 5.0273 5.1275 10.1493 10.1683 11.7194 11.7510 14.5041 14.8736 15.0030 15.0710 k = 0.6136-0.0394 0.3897 ( 1616 PWs) bands (ev): -5.7748 -5.7569 -0.7681 -0.6164 -0.5166 -0.0548 0.6045 0.7318 1.1528 1.3546 1.5300 1.6322 1.7573 2.1338 3.8099 4.1198 4.9962 5.0955 10.1603 10.1815 11.6764 11.6968 14.6016 14.9472 15.0240 15.1296 k = 0.6174-0.0503 0.3959 ( 1618 PWs) bands (ev): -5.7712 -5.7535 -0.7677 -0.6069 -0.5213 -0.0531 0.5987 0.7385 1.1414 1.3602 1.5483 1.6599 1.7462 2.1196 3.8002 4.1142 4.9670 5.0649 10.1679 10.1908 11.6333 11.6429 14.6985 15.0125 15.0341 15.1845 k = 0.6212-0.0612 0.4021 ( 1618 PWs) bands (ev): -5.7683 -5.7507 -0.7678 -0.5989 -0.5253 -0.0523 0.5930 0.7440 1.1281 1.3632 1.5685 1.6901 1.7344 2.1037 3.7979 4.1158 4.9399 5.0361 10.1726 10.1965 11.5891 11.5899 14.7902 15.0365 15.0641 15.2367 k = 0.6250-0.0722 0.4082 ( 1608 PWs) bands (ev): -5.7660 -5.7487 -0.7681 -0.5928 -0.5281 -0.0525 0.5875 0.7484 1.1130 1.3639 1.5892 1.7075 1.7376 2.0874 3.8027 4.1242 4.9151 5.0092 10.1747 10.1993 11.5353 11.5463 14.8643 15.0427 15.0972 15.2873 k = 0.6250-0.0722 0.4082 ( 1608 PWs) bands (ev): -5.7660 -5.7487 -0.7681 -0.5928 -0.5281 -0.0525 0.5875 0.7484 1.1130 1.3639 1.5892 1.7075 1.7376 2.0874 3.8027 4.1242 4.9151 5.0092 10.1747 10.1993 11.5353 11.5463 14.8643 15.0427 15.0972 15.2873 k = 0.6184-0.0684 0.4190 ( 1616 PWs) bands (ev): -5.7660 -5.7486 -0.7677 -0.5928 -0.5282 -0.0525 0.5881 0.7489 1.1126 1.3637 1.5859 1.7106 1.7381 2.0877 3.8030 4.1244 4.9090 5.0093 10.1781 10.2039 11.5367 11.5487 14.8344 15.0093 15.1252 15.2950 k = 0.6118-0.0646 0.4297 ( 1616 PWs) bands (ev): -5.7657 -5.7483 -0.7665 -0.5931 -0.5286 -0.0525 0.5898 0.7505 1.1114 1.3629 1.5771 1.7190 1.7396 2.0884 3.8039 4.1253 4.8920 5.0087 10.1886 10.2174 11.5412 11.5557 14.7576 14.9579 15.1508 15.3145 k = 0.6053-0.0608 0.4405 ( 1619 PWs) bands (ev): -5.7654 -5.7478 -0.7645 -0.5934 -0.5293 -0.0525 0.5925 0.7531 1.1093 1.3617 1.5645 1.7304 1.7425 2.0896 3.8055 4.1267 4.8664 5.0055 10.2062 10.2387 11.5493 11.5671 14.6557 14.8976 15.1564 15.3334 k = 0.5987-0.0570 0.4512 ( 1615 PWs) bands (ev): -5.7649 -5.7472 -0.7618 -0.5940 -0.5301 -0.0525 0.5961 0.7570 1.1064 1.3600 1.5497 1.7406 1.7495 2.0911 3.8075 4.1286 4.8342 4.9985 10.2307 10.2668 11.5612 11.5830 14.5421 14.8271 15.1470 15.3398 k = 0.5921-0.0532 0.4620 ( 1618 PWs) bands (ev): -5.7642 -5.7464 -0.7583 -0.5949 -0.5311 -0.0524 0.6004 0.7622 1.1028 1.3579 1.5337 1.7461 1.7630 2.0927 3.8101 4.1309 4.7970 4.9873 10.2616 10.3004 11.5774 11.6033 14.4227 14.7481 15.1273 15.3307 k = 0.5855-0.0494 0.4727 ( 1618 PWs) bands (ev): -5.7635 -5.7454 -0.7541 -0.5960 -0.5322 -0.0522 0.6051 0.7690 1.0983 1.3554 1.5172 1.7507 1.7785 2.0944 3.8132 4.1334 4.7562 4.9720 10.2979 10.3381 11.5982 11.6283 14.3007 14.6632 15.1001 15.3087 k = 0.5789-0.0456 0.4835 ( 1612 PWs) bands (ev): -5.7626 -5.7444 -0.7492 -0.5975 -0.5333 -0.0520 0.6100 0.7775 1.0932 1.3526 1.5005 1.7555 1.7944 2.0959 3.8166 4.1362 4.7129 4.9531 10.3384 10.3787 11.6242 11.6580 14.1779 14.5750 15.0672 15.2772 k = 0.5724-0.0418 0.4942 ( 1612 PWs) bands (ev): -5.7616 -5.7432 -0.7438 -0.5994 -0.5343 -0.0516 0.6148 0.7878 1.0872 1.3495 1.4841 1.7606 1.8104 2.0970 3.8202 4.1389 4.6683 4.9310 10.3816 10.4208 11.6557 11.6926 14.0557 14.4857 15.0299 15.2393 k = 0.5658-0.0380 0.5049 ( 1610 PWs) bands (ev): -5.7606 -5.7419 -0.7378 -0.6017 -0.5353 -0.0512 0.6194 0.8000 1.0806 1.3462 1.4680 1.7659 1.8263 2.0974 3.8239 4.1415 4.6236 4.9068 10.4257 10.4631 11.6929 11.7320 13.9349 14.3974 14.9896 15.1970 k = 0.5592-0.0342 0.5157 ( 1613 PWs) bands (ev): -5.7595 -5.7407 -0.7313 -0.6046 -0.5362 -0.0505 0.6234 0.8142 1.0733 1.3428 1.4525 1.7711 1.8421 2.0969 3.8276 4.1436 4.5800 4.8811 10.4691 10.5046 11.7359 11.7760 13.8166 14.3118 14.9475 15.1520 k = 0.5526-0.0304 0.5264 ( 1613 PWs) bands (ev): -5.7584 -5.7393 -0.7245 -0.6079 -0.5369 -0.0498 0.6269 0.8303 1.0652 1.3393 1.4376 1.7762 1.8578 2.0952 3.8309 4.1450 4.5387 4.8549 10.5101 10.5441 11.7841 11.8245 13.7015 14.2306 14.9047 15.1057 k = 0.5461-0.0266 0.5372 ( 1611 PWs) bands (ev): -5.7574 -5.7380 -0.7175 -0.6117 -0.5374 -0.0490 0.6298 0.8479 1.0566 1.3358 1.4237 1.7809 1.8734 2.0921 3.8338 4.1455 4.5008 4.8292 10.5473 10.5809 11.8360 11.8772 13.5906 14.1554 14.8625 15.0592 k = 0.5395-0.0228 0.5479 ( 1611 PWs) bands (ev): -5.7563 -5.7368 -0.7103 -0.6159 -0.5377 -0.0480 0.6321 0.8669 1.0473 1.3324 1.4107 1.7852 1.8890 2.0873 3.8360 4.1449 4.4673 4.8048 10.5798 10.6141 11.8887 11.9344 13.4852 14.0878 14.8220 15.0138 k = 0.5329-0.0190 0.5587 ( 1613 PWs) bands (ev): -5.7553 -5.7356 -0.7031 -0.6204 -0.5379 -0.0471 0.6340 0.8869 1.0374 1.3293 1.3989 1.7887 1.9046 2.0807 3.8373 4.1433 4.4390 4.7827 10.6070 10.6430 11.9389 11.9955 13.3870 14.0292 14.7844 14.9705 k = 0.5263-0.0152 0.5694 ( 1615 PWs) bands (ev): -5.7545 -5.7346 -0.6962 -0.6251 -0.5380 -0.0461 0.6353 0.9072 1.0270 1.3267 1.3884 1.7916 1.9201 2.0722 3.8376 4.1409 4.4163 4.7637 10.6290 10.6669 11.9837 12.0581 13.2981 13.9810 14.7511 14.9309 k = 0.5197-0.0114 0.5801 ( 1615 PWs) bands (ev): -5.7537 -5.7337 -0.6898 -0.6296 -0.5380 -0.0452 0.6363 0.9272 1.0160 1.3246 1.3795 1.7936 1.9354 2.0622 3.8371 4.1381 4.3993 4.7484 10.6457 10.6854 12.0210 12.1175 13.2218 13.9440 14.7233 14.8964 k = 0.5132-0.0076 0.5909 ( 1611 PWs) bands (ev): -5.7531 -5.7330 -0.6844 -0.6336 -0.5379 -0.0444 0.6369 0.9461 1.0046 1.3232 1.3724 1.7949 1.9499 2.0511 3.8360 4.1356 4.3876 4.7372 10.6574 10.6985 12.0490 12.1677 13.1622 13.9187 14.7022 14.8688 k = 0.5066-0.0038 0.6016 ( 1611 PWs) bands (ev): -5.7527 -5.7326 -0.6807 -0.6364 -0.5379 -0.0439 0.6373 0.9626 0.9932 1.3226 1.3676 1.7956 1.9617 2.0411 3.8349 4.1337 4.3808 4.7305 10.6642 10.7062 12.0663 12.2017 13.1242 13.9046 14.6889 14.8503 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -5.7526 -5.7324 -0.6793 -0.6375 -0.5378 -0.0437 0.6374 0.9719 0.9858 1.3225 1.3658 1.7958 1.9668 2.0364 3.8344 4.1330 4.3787 4.7283 10.6664 10.7087 12.0721 12.2137 13.1114 13.9004 14.6843 14.8436 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -5.7526 -5.7324 -0.6793 -0.6375 -0.5378 -0.0437 0.6374 0.9719 0.9858 1.3225 1.3658 1.7958 1.9668 2.0364 3.8344 4.1330 4.3787 4.7283 10.6664 10.7087 12.0721 12.2137 13.1114 13.9004 14.6843 14.8436 k = 0.5000 0.0076 0.6016 ( 1610 PWs) bands (ev): -5.7529 -5.7327 -0.6796 -0.6382 -0.5373 -0.0439 0.6374 0.9591 0.9978 1.3216 1.3672 1.7940 1.9578 2.0463 3.8338 4.1329 4.3828 4.7329 10.6642 10.7062 12.0727 12.2148 13.1082 13.8936 14.6909 14.8557 k = 0.5000 0.0152 0.5909 ( 1610 PWs) bands (ev): -5.7538 -5.7337 -0.6805 -0.6404 -0.5359 -0.0445 0.6374 0.9406 1.0138 1.3193 1.3710 1.7883 1.9396 2.0672 3.8326 4.1327 4.3952 4.7464 10.6575 10.6985 12.0746 12.2182 13.0991 13.8743 14.7113 14.8902 k = 0.5000 0.0228 0.5801 ( 1610 PWs) bands (ev): -5.7553 -5.7352 -0.6821 -0.6439 -0.5336 -0.0456 0.6374 0.9213 1.0290 1.3165 1.3763 1.7782 1.9210 2.0907 3.8314 4.1325 4.4155 4.7681 10.6463 10.6858 12.0776 12.2237 13.0853 13.8452 14.7454 14.9428 k = 0.5000 0.0304 0.5694 ( 1610 PWs) bands (ev): -5.7574 -5.7373 -0.6842 -0.6486 -0.5305 -0.0470 0.6374 0.9018 1.0427 1.3139 1.3823 1.7632 1.9054 2.1137 3.8313 4.1332 4.4433 4.7969 10.6306 10.6678 12.0817 12.2311 13.0682 13.8099 14.7924 15.0089 k = 0.5000 0.0380 0.5587 ( 1608 PWs) bands (ev): -5.7600 -5.7401 -0.6869 -0.6543 -0.5269 -0.0487 0.6373 0.8822 1.0548 1.3119 1.3886 1.7438 1.8934 2.1348 3.8336 4.1355 4.4778 4.8316 10.6104 10.6447 12.0867 12.2403 13.0498 13.7716 14.8506 15.0840 k = 0.5000 0.0456 0.5479 ( 1610 PWs) bands (ev): -5.7632 -5.7434 -0.6902 -0.6608 -0.5227 -0.0509 0.6373 0.8628 1.0651 1.3108 1.3948 1.7213 1.8842 2.1532 3.8392 4.1405 4.5181 4.8711 10.5855 10.6164 12.0927 12.2510 13.0318 13.7331 14.9176 15.1644 k = 0.5000 0.0532 0.5372 ( 1608 PWs) bands (ev): -5.7669 -5.7472 -0.6941 -0.6680 -0.5182 -0.0534 0.6373 0.8437 1.0738 1.3104 1.4007 1.6970 1.8767 2.1682 3.8492 4.1494 4.5630 4.9144 10.5560 10.5829 12.0996 12.2632 13.0160 13.6967 14.9906 15.2463 k = 0.5000 0.0608 0.5264 ( 1602 PWs) bands (ev): -5.7711 -5.7515 -0.6985 -0.6757 -0.5133 -0.0563 0.6373 0.8250 1.0808 1.3107 1.4062 1.6725 1.8698 2.1796 3.8642 4.1631 4.6119 4.9606 10.5215 10.5442 12.1073 12.2765 13.0037 13.6639 15.0665 15.3256 k = 0.5000 0.0684 0.5157 ( 1602 PWs) bands (ev): -5.7758 -5.7564 -0.7035 -0.6839 -0.5081 -0.0594 0.6372 0.8068 1.0865 1.3112 1.4111 1.6489 1.8625 2.1869 3.8848 4.1822 4.6638 5.0090 10.4821 10.5006 12.1160 12.2909 12.9958 13.6358 15.1413 15.3969 k = 0.5000 0.0760 0.5049 ( 1602 PWs) bands (ev): -5.7809 -5.7617 -0.7090 -0.6924 -0.5026 -0.0629 0.6371 0.7893 1.0909 1.3114 1.4154 1.6270 1.8543 2.1902 3.9113 4.2073 4.7181 5.0588 10.4372 10.4524 12.1259 12.3066 12.9931 13.6133 15.2102 15.4528 k = 0.5000 0.0836 0.4942 ( 1608 PWs) bands (ev): -5.7864 -5.7674 -0.7149 -0.7011 -0.4968 -0.0666 0.6368 0.7724 1.0945 1.3107 1.4193 1.6075 1.8448 2.1893 3.9440 4.2387 4.7742 5.1097 10.3863 10.4004 12.1371 12.3236 12.9957 13.5967 15.2664 15.4830 k = 0.5000 0.0912 0.4835 ( 1608 PWs) bands (ev): -5.7923 -5.7735 -0.7213 -0.7100 -0.4908 -0.0705 0.6363 0.7562 1.0975 1.3085 1.4229 1.5910 1.8338 2.1845 3.9830 4.2764 4.8317 5.1610 10.3290 10.3450 12.1500 12.3422 13.0038 13.5862 15.3021 15.4766 k = 0.5000 0.0988 0.4727 ( 1610 PWs) bands (ev): -5.7984 -5.7799 -0.7280 -0.7190 -0.4846 -0.0746 0.6355 0.7409 1.1002 1.3044 1.4263 1.5777 1.8211 2.1758 4.0282 4.3204 4.8900 5.2124 10.2657 10.2862 12.1649 12.3628 13.0168 13.5817 15.3086 15.4321 k = 0.5000 0.1064 0.4620 ( 1606 PWs) bands (ev): -5.8048 -5.7867 -0.7351 -0.7281 -0.4780 -0.0789 0.6344 0.7266 1.1028 1.2983 1.4296 1.5676 1.8067 2.1637 4.0795 4.3704 4.9487 5.2635 10.1973 10.2234 12.1823 12.3858 13.0345 13.5831 15.2766 15.3643 k = 0.5000 0.1140 0.4512 ( 1606 PWs) bands (ev): -5.8115 -5.7936 -0.7425 -0.7370 -0.4712 -0.0834 0.6326 0.7133 1.1054 1.2902 1.4330 1.5605 1.7909 2.1484 4.1367 4.4262 5.0075 5.3139 10.1243 10.1566 12.2024 12.4116 13.0561 13.5898 15.2009 15.2939 k = 0.5000 0.1215 0.4405 ( 1608 PWs) bands (ev): -5.8182 -5.8008 -0.7502 -0.7459 -0.4642 -0.0880 0.6301 0.7012 1.1083 1.2806 1.4364 1.5560 1.7736 2.1304 4.1994 4.4872 5.0661 5.3634 10.0472 10.0857 12.2254 12.4405 13.0810 13.6014 15.0975 15.2204 k = 0.5000 0.1291 0.4297 ( 1602 PWs) bands (ev): -5.8252 -5.8082 -0.7580 -0.7546 -0.4568 -0.0927 0.6266 0.6905 1.1115 1.2700 1.4397 1.5535 1.7551 2.1101 4.2673 4.5530 5.1241 5.4116 9.9664 10.0110 12.2518 12.4729 13.1084 13.6173 14.9841 15.1384 k = 0.5000 0.1367 0.4190 ( 1610 PWs) bands (ev): -5.8321 -5.8156 -0.7660 -0.7631 -0.4492 -0.0975 0.6221 0.6811 1.1151 1.2591 1.4427 1.5527 1.7357 2.0879 4.3400 4.6231 5.1813 5.4584 9.8823 9.9327 12.2815 12.5089 13.1376 13.6367 14.8683 15.0494 k = 0.5000 0.1443 0.4082 ( 1614 PWs) bands (ev): -5.8392 -5.8232 -0.7741 -0.7714 -0.4412 -0.1025 0.6167 0.6731 1.1191 1.2484 1.4452 1.5529 1.7157 2.0641 4.4171 4.6971 5.2374 5.5034 9.7954 9.8511 12.3147 12.5488 13.1680 13.6590 14.7535 14.9565 k = 0.5000 0.1519 0.3975 ( 1606 PWs) bands (ev): -5.8461 -5.8307 -0.7820 -0.7795 -0.4330 -0.1077 0.6104 0.6662 1.1237 1.2384 1.4471 1.5538 1.6955 2.0392 4.4981 4.7742 5.2922 5.5466 9.7060 9.7667 12.3514 12.5927 13.1988 13.6836 14.6419 14.8623 k = 0.5000 0.1595 0.3868 ( 1604 PWs) bands (ev): -5.8530 -5.8382 -0.7898 -0.7874 -0.4245 -0.1130 0.6035 0.6601 1.1289 1.2295 1.4482 1.5547 1.6755 2.0135 4.5826 4.8541 5.3454 5.5876 9.6145 9.6797 12.3915 12.6404 13.2295 13.7096 14.5348 14.7688 k = 0.5000 0.1671 0.3760 ( 1602 PWs) bands (ev): -5.8598 -5.8455 -0.7974 -0.7951 -0.4156 -0.1185 0.5965 0.6545 1.1346 1.2218 1.4484 1.5550 1.6566 1.9874 4.6700 4.9360 5.3970 5.6265 9.5215 9.5907 12.4348 12.6917 13.2593 13.7362 14.4332 14.6779 k = 0.5000 0.1747 0.3653 ( 1600 PWs) bands (ev): -5.8663 -5.8528 -0.8047 -0.8025 -0.4065 -0.1242 0.5896 0.6491 1.1409 1.2157 1.4476 1.5533 1.6400 1.9613 4.7599 5.0194 5.4466 5.6629 9.4275 9.5001 12.4810 12.7463 13.2877 13.7625 14.3381 14.5908 k = 0.5000 0.1823 0.3545 ( 1602 PWs) bands (ev): -5.8727 -5.8599 -0.8117 -0.8097 -0.3972 -0.1302 0.5831 0.6436 1.1478 1.2112 1.4458 1.5480 1.6274 1.9353 4.8517 5.1037 5.4943 5.6969 9.3328 9.4083 12.5298 12.8036 13.3144 13.7877 14.2504 14.5085 k = 0.5000 0.1899 0.3438 ( 1602 PWs) bands (ev): -5.8788 -5.8667 -0.8183 -0.8165 -0.3875 -0.1365 0.5770 0.6380 1.1553 1.2084 1.4429 1.5379 1.6199 1.9098 4.9448 5.1881 5.5397 5.7283 9.2382 9.3160 12.5807 12.8628 13.3391 13.8104 14.1715 14.4318 k = 0.5000 0.1975 0.3330 ( 1602 PWs) bands (ev): -5.8846 -5.8733 -0.8245 -0.8230 -0.3776 -0.1430 0.5715 0.6322 1.1634 1.2074 1.4388 1.5234 1.6174 1.8851 5.0385 5.2719 5.5829 5.7570 9.1444 9.2237 12.6333 12.9228 13.3619 13.8288 14.1028 14.3615 k = 0.5000 0.2051 0.3223 ( 1606 PWs) bands (ev): -5.8900 -5.8795 -0.8303 -0.8290 -0.3675 -0.1499 0.5667 0.6263 1.1721 1.2080 1.4335 1.5060 1.6182 1.8614 5.1322 5.3542 5.6237 5.7830 9.0519 9.1322 12.6868 12.9820 13.3834 13.8403 14.0469 14.2977 k = 0.5000 0.2127 0.3116 ( 1606 PWs) bands (ev): -5.8951 -5.8854 -0.8357 -0.8347 -0.3571 -0.1572 0.5626 0.6201 1.1815 1.2104 1.4269 1.4870 1.6212 1.8387 5.2251 5.4341 5.6622 5.8062 8.9618 9.0421 12.7405 13.0381 13.4051 13.8414 14.0072 14.2408 k = 0.5000 0.2203 0.3008 ( 1606 PWs) bands (ev): -5.8997 -5.8909 -0.8407 -0.8399 -0.3466 -0.1648 0.5593 0.6139 1.1914 1.2143 1.4191 1.4674 1.6254 1.8174 5.3164 5.5105 5.6982 5.8266 8.8750 8.9542 12.7935 13.0878 13.4294 13.8304 13.9849 14.1905 k = 0.5000 0.2279 0.2901 ( 1610 PWs) bands (ev): -5.9039 -5.8960 -0.8452 -0.8446 -0.3359 -0.1727 0.5568 0.6076 1.2020 1.2198 1.4101 1.4478 1.6304 1.7975 5.4050 5.5820 5.7320 5.8441 8.7926 8.8696 12.8448 13.1276 13.4596 13.8123 13.9747 14.1466 k = 0.5000 0.2355 0.2793 ( 1606 PWs) bands (ev): -5.9075 -5.9006 -0.8492 -0.8487 -0.3251 -0.1811 0.5552 0.6013 1.2133 1.2266 1.4000 1.4282 1.6360 1.7791 5.4901 5.6472 5.7637 5.8589 8.7159 8.7892 12.8934 13.1548 13.4979 13.7944 13.9688 14.1082 k = 0.5000 0.2431 0.2686 ( 1606 PWs) bands (ev): -5.9107 -5.9047 -0.8527 -0.8524 -0.3141 -0.1898 0.5543 0.5951 1.2251 1.2348 1.3887 1.4091 1.6420 1.7621 5.5702 5.7044 5.7934 5.8708 8.6461 8.7142 12.9385 13.1692 13.5446 13.7813 13.9620 14.0744 k = 0.5000 0.2507 0.2578 ( 1606 PWs) bands (ev): -5.9134 -5.9084 -0.8557 -0.8555 -0.3032 -0.1988 0.5542 0.5891 1.2375 1.2443 1.3765 1.3904 1.6484 1.7466 5.6442 5.7517 5.8213 5.8802 8.5849 8.6458 12.9793 13.1731 13.5973 13.7751 13.9517 14.0439 k = 0.5000 0.2583 0.2471 ( 1604 PWs) bands (ev): -5.9155 -5.9114 -0.8581 -0.8581 -0.2921 -0.2082 0.5548 0.5834 1.2505 1.2548 1.3636 1.3724 1.6552 1.7325 5.7106 5.7886 5.8462 5.8873 8.5337 8.5856 13.0152 13.1694 13.6529 13.7762 13.9372 14.0149 k = 0.5000 0.2659 0.2364 ( 1602 PWs) bands (ev): -5.9170 -5.9140 -0.8601 -0.8600 -0.2812 -0.2180 0.5562 0.5780 1.2639 1.2664 1.3499 1.3550 1.6625 1.7197 5.7677 5.8161 5.8651 5.8929 8.4939 8.5349 13.0464 13.1605 13.7083 13.7840 13.9195 13.9855 k = 0.5000 0.2735 0.2256 ( 1610 PWs) bands (ev): -5.9180 -5.9159 -0.8615 -0.8615 -0.2702 -0.2280 0.5583 0.5730 1.2778 1.2790 1.3359 1.3383 1.6703 1.7080 5.8138 5.8360 5.8752 5.8969 8.4667 8.4952 13.0731 13.1481 13.7605 13.7971 13.9005 13.9541 k = 0.5000 0.2811 0.2149 ( 1618 PWs) bands (ev): -5.9183 -5.9173 -0.8623 -0.8623 -0.2594 -0.2382 0.5611 0.5685 1.2918 1.2923 1.3217 1.3225 1.6786 1.6973 5.8452 5.8496 5.8801 5.8960 8.4531 8.4677 13.0960 13.1331 13.8039 13.8124 13.8853 13.9206 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -5.9181 -5.9181 -0.8626 -0.8626 -0.2487 -0.2487 0.5645 0.5645 1.3034 1.3034 1.3103 1.3103 1.6876 1.6876 5.8555 5.8555 5.8882 5.8882 8.4535 8.4535 13.1158 13.1158 13.8221 13.8221 13.8908 13.8908 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -5.9181 -5.9181 -0.8626 -0.8626 -0.2487 -0.2487 0.5645 0.5645 1.3034 1.3034 1.3103 1.3103 1.6876 1.6876 5.8555 5.8555 5.8882 5.8882 8.4535 8.4535 13.1158 13.1158 13.8221 13.8221 13.8908 13.8908 k = 0.4962 0.2865 0.2165 ( 1617 PWs) bands (ev): -5.9183 -5.9173 -0.8623 -0.8623 -0.2594 -0.2383 0.5611 0.5685 1.2918 1.2923 1.3217 1.3224 1.6786 1.6973 5.8454 5.8494 5.8802 5.8960 8.4531 8.4677 13.0961 13.1331 13.8041 13.8124 13.8853 13.9205 k = 0.4924 0.2843 0.2289 ( 1605 PWs) bands (ev): -5.9180 -5.9159 -0.8615 -0.8614 -0.2702 -0.2280 0.5583 0.5730 1.2782 1.2787 1.3360 1.3381 1.6703 1.7079 5.8147 5.8346 5.8770 5.8961 8.4666 8.4950 13.0733 13.1480 13.7613 13.7964 13.9009 13.9536 k = 0.4886 0.2821 0.2412 ( 1601 PWs) bands (ev): -5.9170 -5.9140 -0.8602 -0.8600 -0.2811 -0.2180 0.5562 0.5780 1.2651 1.2655 1.3503 1.3545 1.6626 1.7196 5.7696 5.8118 5.8733 5.8880 8.4936 8.5345 13.0466 13.1603 13.7103 13.7817 13.9218 13.9838 k = 0.4848 0.2799 0.2536 ( 1602 PWs) bands (ev): -5.9155 -5.9115 -0.8583 -0.8579 -0.2920 -0.2083 0.5548 0.5833 1.2527 1.2528 1.3642 1.3715 1.6553 1.7324 5.7134 5.7800 5.8670 5.8738 8.5332 8.5850 13.0154 13.1690 13.6570 13.7711 13.9437 14.0100 k = 0.4811 0.2777 0.2660 ( 1612 PWs) bands (ev): -5.9134 -5.9084 -0.8561 -0.8552 -0.3030 -0.1990 0.5542 0.5890 1.2408 1.2411 1.3777 1.3890 1.6485 1.7464 5.6479 5.7385 5.8553 5.8579 8.5842 8.6448 12.9791 13.1720 13.6055 13.7660 13.9659 14.0322 k = 0.4773 0.2756 0.2784 ( 1607 PWs) bands (ev): -5.9108 -5.9048 -0.8534 -0.8518 -0.3140 -0.1899 0.5543 0.5950 1.2296 1.2304 1.3905 1.4071 1.6421 1.7619 5.5746 5.6874 5.8339 5.8459 8.6451 8.7126 12.9377 13.1659 13.5603 13.7674 13.9882 14.0511 k = 0.4735 0.2734 0.2907 ( 1607 PWs) bands (ev): -5.9076 -5.9007 -0.8503 -0.8478 -0.3249 -0.1812 0.5552 0.6011 1.2193 1.2206 1.4025 1.4255 1.6360 1.7787 5.4949 5.6276 5.8103 5.8312 8.7145 8.7869 12.8912 13.1466 13.5265 13.7757 14.0109 14.0672 k = 0.4697 0.2712 0.3031 ( 1609 PWs) bands (ev): -5.9039 -5.8961 -0.8468 -0.8431 -0.3357 -0.1729 0.5569 0.6073 1.2099 1.2117 1.4136 1.4443 1.6304 1.7971 5.4100 5.5603 5.7846 5.8137 8.7908 8.8662 12.8401 13.1115 13.5074 13.7909 14.0344 14.0813 k = 0.4659 0.2690 0.3155 ( 1609 PWs) bands (ev): -5.8998 -5.8911 -0.8430 -0.8378 -0.3464 -0.1649 0.5594 0.6135 1.2015 1.2039 1.4237 1.4631 1.6254 1.8169 5.3211 5.4871 5.7570 5.7938 8.8726 8.9494 12.7852 13.0616 13.5028 13.8127 14.0593 14.0944 k = 0.4621 0.2668 0.3278 ( 1607 PWs) bands (ev): -5.8952 -5.8856 -0.8389 -0.8318 -0.3569 -0.1573 0.5627 0.6195 1.1940 1.1973 1.4326 1.4818 1.6211 1.8381 5.2291 5.4090 5.7276 5.7714 8.9585 9.0352 12.7273 13.0005 13.5096 13.8405 14.0861 14.1072 k = 0.4583 0.2646 0.3402 ( 1599 PWs) bands (ev): -5.8902 -5.8797 -0.8346 -0.8251 -0.3672 -0.1501 0.5669 0.6253 1.1876 1.1920 1.4406 1.4998 1.6179 1.8605 5.1349 5.3273 5.6965 5.7468 9.0472 9.1225 12.6672 12.9321 13.5243 13.8738 14.1155 14.1208 k = 0.4545 0.2624 0.3526 ( 1595 PWs) bands (ev): -5.8848 -5.8735 -0.8302 -0.8178 -0.3774 -0.1431 0.5718 0.6307 1.1822 1.1880 1.4475 1.5165 1.6165 1.8841 5.0394 5.2430 5.6638 5.7201 9.1376 9.2103 12.6059 12.8595 13.5445 13.9117 14.1362 14.1480 k = 0.4508 0.2602 0.3649 ( 1594 PWs) bands (ev): -5.8790 -5.8670 -0.8255 -0.8098 -0.3873 -0.1365 0.5776 0.6356 1.1777 1.1855 1.4533 1.5305 1.6180 1.9085 4.9434 5.1571 5.6295 5.6915 9.2285 9.2977 12.5440 12.7849 13.5686 13.9530 14.1547 14.1839 k = 0.4470 0.2581 0.3773 ( 1596 PWs) bands (ev): -5.8730 -5.8602 -0.8208 -0.8012 -0.3970 -0.1302 0.5841 0.6399 1.1743 1.1847 1.4583 1.5406 1.6236 1.9336 4.8475 5.0704 5.5940 5.6612 9.3190 9.3837 12.4822 12.7095 13.5956 13.9967 14.1776 14.2235 k = 0.4432 0.2559 0.3897 ( 1598 PWs) bands (ev): -5.8666 -5.8532 -0.8160 -0.7920 -0.4064 -0.1241 0.5913 0.6435 1.1719 1.1855 1.4624 1.5461 1.6339 1.9590 4.7523 4.9836 5.5572 5.6293 9.4082 9.4677 12.4210 12.6344 13.6254 14.0414 14.2064 14.2669 k = 0.4394 0.2537 0.4021 ( 1598 PWs) bands (ev): -5.8601 -5.8460 -0.8112 -0.7822 -0.4156 -0.1182 0.5992 0.6463 1.1704 1.1882 1.4658 1.5479 1.6479 1.9845 4.6586 4.8976 5.5195 5.5961 9.4950 9.5487 12.3609 12.5603 13.6579 14.0857 14.2427 14.3140 k = 0.4356 0.2515 0.4144 ( 1598 PWs) bands (ev): -5.8534 -5.8387 -0.8065 -0.7719 -0.4246 -0.1125 0.6077 0.6482 1.1697 1.1927 1.4685 1.5473 1.6641 2.0097 4.5668 4.8129 5.4810 5.5617 9.5787 9.6262 12.3021 12.4876 13.6935 14.1292 14.2871 14.3646 k = 0.4318 0.2493 0.4268 ( 1598 PWs) bands (ev): -5.8466 -5.8313 -0.8019 -0.7610 -0.4332 -0.1070 0.6168 0.6492 1.1699 1.1990 1.4707 1.5455 1.6813 2.0343 4.4776 4.7302 5.4419 5.5263 9.6586 9.6995 12.2450 12.4166 13.7326 14.1725 14.3391 14.4184 k = 0.4280 0.2471 0.4392 ( 1599 PWs) bands (ev): -5.8397 -5.8239 -0.7974 -0.7497 -0.4416 -0.1016 0.6263 0.6493 1.1707 1.2073 1.4725 1.5434 1.6984 2.0578 4.3915 4.6502 5.4023 5.4901 9.7339 9.7680 12.1896 12.3476 13.7757 14.2169 14.3974 14.4748 k = 0.4242 0.2449 0.4515 ( 1607 PWs) bands (ev): -5.8328 -5.8166 -0.7931 -0.7379 -0.4497 -0.0964 0.6362 0.6484 1.1721 1.2174 1.4739 1.5414 1.7149 2.0798 4.3092 4.5735 5.3625 5.4533 9.8041 9.8314 12.1362 12.2805 13.8234 14.2640 14.4604 14.5333 k = 0.4205 0.2427 0.4639 ( 1603 PWs) bands (ev): -5.8259 -5.8093 -0.7891 -0.7258 -0.4576 -0.0912 0.6464 0.6466 1.1739 1.2292 1.4752 1.5402 1.7301 2.1000 4.2312 4.5008 5.3227 5.4161 9.8687 9.8891 12.0846 12.2155 13.8764 14.3149 14.5268 14.5932 k = 0.4167 0.2406 0.4763 ( 1607 PWs) bands (ev): -5.8191 -5.8021 -0.7853 -0.7134 -0.4652 -0.0862 0.6440 0.6568 1.1757 1.2426 1.4765 1.5401 1.7437 2.1178 4.1581 4.4327 5.2831 5.3787 9.9274 9.9412 12.0347 12.1524 13.9349 14.3704 14.5954 14.6537 k = 0.4129 0.2384 0.4887 ( 1607 PWs) bands (ev): -5.8125 -5.7952 -0.7818 -0.7008 -0.4726 -0.0813 0.6407 0.6672 1.1773 1.2573 1.4780 1.5415 1.7553 2.1328 4.0905 4.3699 5.2438 5.3413 9.9798 9.9873 11.9865 12.0912 13.9993 14.4308 14.6654 14.7141 k = 0.4091 0.2362 0.5010 ( 1611 PWs) bands (ev): -5.8061 -5.7885 -0.7787 -0.6881 -0.4797 -0.0766 0.6367 0.6775 1.1783 1.2730 1.4800 1.5450 1.7644 2.1445 4.0290 4.3130 5.2051 5.3040 10.0260 10.0276 11.9397 12.0316 14.0698 14.4962 14.7359 14.7733 k = 0.4053 0.2340 0.5134 ( 1613 PWs) bands (ev): -5.7999 -5.7822 -0.7760 -0.6753 -0.4866 -0.0720 0.6321 0.6877 1.1784 1.2893 1.4829 1.5510 1.7708 2.1527 3.9740 4.2624 5.1672 5.2672 10.0622 10.0659 11.8942 11.9734 14.1463 14.5664 14.8062 14.8301 k = 0.4015 0.2318 0.5258 ( 1617 PWs) bands (ev): -5.7940 -5.7762 -0.7736 -0.6627 -0.4932 -0.0678 0.6271 0.6976 1.1771 1.3055 1.4872 1.5600 1.7743 2.1569 3.9260 4.2188 5.1303 5.2309 10.0913 10.0998 11.8496 11.9165 14.2286 14.6405 14.8756 14.8831 k = 0.3977 0.2296 0.5381 ( 1617 PWs) bands (ev): -5.7886 -5.7706 -0.7716 -0.6503 -0.4995 -0.0638 0.6217 0.7071 1.1741 1.3209 1.4935 1.5724 1.7746 2.1571 3.8854 4.1826 5.0945 5.1954 10.1152 10.1278 11.8058 11.8606 14.3162 14.7176 14.9309 14.9434 k = 0.3939 0.2274 0.5505 ( 1611 PWs) bands (ev): -5.7835 -5.7655 -0.7700 -0.6384 -0.5056 -0.0602 0.6161 0.7160 1.1692 1.3347 1.5025 1.5884 1.7718 2.1531 3.8525 4.1539 5.0601 5.1609 10.1344 10.1505 11.7625 11.8055 14.4084 14.7961 14.9715 15.0088 k = 0.3902 0.2253 0.5629 ( 1610 PWs) bands (ev): -5.7788 -5.7609 -0.7689 -0.6270 -0.5113 -0.0572 0.6103 0.7243 1.1621 1.3461 1.5146 1.6084 1.7659 2.1452 3.8273 4.1330 5.0273 5.1275 10.1493 10.1683 11.7194 11.7510 14.5041 14.8736 15.0030 15.0710 k = 0.3864 0.2231 0.5753 ( 1616 PWs) bands (ev): -5.7748 -5.7569 -0.7681 -0.6164 -0.5166 -0.0548 0.6045 0.7318 1.1528 1.3546 1.5300 1.6322 1.7573 2.1338 3.8099 4.1198 4.9962 5.0955 10.1603 10.1815 11.6764 11.6968 14.6016 14.9472 15.0240 15.1296 k = 0.3826 0.2209 0.5876 ( 1618 PWs) bands (ev): -5.7712 -5.7535 -0.7677 -0.6069 -0.5213 -0.0531 0.5987 0.7385 1.1414 1.3602 1.5483 1.6599 1.7462 2.1196 3.8002 4.1142 4.9670 5.0649 10.1679 10.1908 11.6333 11.6429 14.6985 15.0125 15.0341 15.1845 k = 0.3788 0.2187 0.6000 ( 1618 PWs) bands (ev): -5.7683 -5.7507 -0.7678 -0.5989 -0.5253 -0.0523 0.5930 0.7440 1.1281 1.3632 1.5685 1.6901 1.7344 2.1037 3.7979 4.1158 4.9399 5.0361 10.1726 10.1965 11.5891 11.5899 14.7902 15.0365 15.0641 15.2367 k = 0.3750 0.2165 0.6124 ( 1608 PWs) bands (ev): -5.7660 -5.7487 -0.7681 -0.5928 -0.5281 -0.0525 0.5875 0.7484 1.1130 1.3639 1.5892 1.7075 1.7376 2.0874 3.8027 4.1242 4.9151 5.0092 10.1747 10.1993 11.5353 11.5463 14.8643 15.0427 15.0972 15.2873 k = 0.6250-0.0722 0.4082 ( 1608 PWs) bands (ev): -5.7660 -5.7487 -0.7681 -0.5928 -0.5281 -0.0525 0.5875 0.7484 1.1130 1.3639 1.5892 1.7075 1.7376 2.0874 3.8027 4.1242 4.9151 5.0092 10.1747 10.1993 11.5353 11.5463 14.8643 15.0427 15.0972 15.2873 k = 0.6184-0.0836 0.4082 ( 1612 PWs) bands (ev): -5.7629 -5.7460 -0.7691 -0.5865 -0.5297 -0.0545 0.5784 0.7541 1.0863 1.3633 1.6237 1.7001 1.7829 2.0610 3.8195 4.1460 4.8749 4.9648 10.1756 10.2008 11.4402 11.4680 14.9539 15.0788 15.1308 15.3753 k = 0.6118-0.0950 0.4082 ( 1612 PWs) bands (ev): -5.7601 -5.7437 -0.7701 -0.5864 -0.5254 -0.0576 0.5698 0.7575 1.0619 1.3622 1.6557 1.6940 1.8268 2.0373 3.8413 4.1707 4.8365 4.9218 10.1751 10.2007 11.3422 11.3857 15.0105 15.1452 15.1550 15.4652 k = 0.6053-0.1064 0.4082 ( 1612 PWs) bands (ev): -5.7577 -5.7419 -0.7711 -0.5919 -0.5157 -0.0618 0.5618 0.7579 1.0413 1.3605 1.6845 1.6895 1.8682 2.0167 3.8680 4.1978 4.7999 4.8804 10.1735 10.1992 11.2422 11.3000 15.0402 15.1730 15.2378 15.5565 k = 0.5987-0.1177 0.4082 ( 1604 PWs) bands (ev): -5.7555 -5.7404 -0.7719 -0.6008 -0.5027 -0.0671 0.5543 0.7546 1.0255 1.3580 1.6864 1.7090 1.9067 2.0005 3.8993 4.2268 4.7654 4.8407 10.1708 10.1964 11.1412 11.2116 15.0624 15.1879 15.3388 15.6489 k = 0.5921-0.1291 0.4082 ( 1606 PWs) bands (ev): -5.7536 -5.7392 -0.7727 -0.6113 -0.4880 -0.0733 0.5475 0.7470 1.0153 1.3547 1.6844 1.7281 1.9420 1.9895 3.9347 4.2569 4.7332 4.8028 10.1674 10.1927 11.0403 11.1213 15.0841 15.2019 15.4417 15.7419 k = 0.5855-0.1405 0.4082 ( 1606 PWs) bands (ev): -5.7520 -5.7383 -0.7733 -0.6227 -0.4722 -0.0805 0.5413 0.7354 1.0109 1.3505 1.6831 1.7410 1.9741 1.9847 3.9738 4.2875 4.7034 4.7668 10.1634 10.1882 10.9406 11.0301 15.1076 15.2167 15.5443 15.8351 k = 0.5789-0.1519 0.4082 ( 1614 PWs) bands (ev): -5.7505 -5.7377 -0.7738 -0.6344 -0.4558 -0.0885 0.5358 0.7204 1.0117 1.3451 1.6824 1.7476 1.9862 2.0029 4.0159 4.3177 4.6763 4.7329 10.1589 10.1829 10.8433 10.9390 15.1333 15.2328 15.6457 15.9276 k = 0.5724-0.1633 0.4082 ( 1614 PWs) bands (ev): -5.7492 -5.7373 -0.7740 -0.6462 -0.4388 -0.0974 0.5311 0.7031 1.0169 1.3385 1.6821 1.7485 1.9934 2.0283 4.0603 4.3466 4.6523 4.7012 10.1541 10.1772 10.7496 10.8492 15.1611 15.2505 15.7453 16.0189 k = 0.5658-0.1747 0.4082 ( 1614 PWs) bands (ev): -5.7481 -5.7371 -0.7739 -0.6579 -0.4215 -0.1072 0.5271 0.6846 1.0254 1.3306 1.6822 1.7455 2.0045 2.0506 4.1062 4.3731 4.6317 4.6719 10.1490 10.1709 10.6607 10.7617 15.1905 15.2697 15.8425 16.1078 k = 0.5592-0.1861 0.4082 ( 1610 PWs) bands (ev): -5.7471 -5.7371 -0.7735 -0.6693 -0.4040 -0.1177 0.5239 0.6656 1.0366 1.3213 1.6826 1.7400 2.0182 2.0697 4.1529 4.3962 4.6151 4.6451 10.1438 10.1643 10.5779 10.6778 15.2207 15.2900 15.9369 16.1930 k = 0.5526-0.1975 0.4082 ( 1612 PWs) bands (ev): -5.7462 -5.7372 -0.7727 -0.6804 -0.3862 -0.1291 0.5215 0.6468 1.0498 1.3106 1.6831 1.7334 2.0330 2.0857 4.1992 4.4148 4.6029 4.6211 10.1384 10.1571 10.5023 10.5985 15.2510 15.3107 16.0276 16.2730 k = 0.5461-0.2089 0.4082 ( 1614 PWs) bands (ev): -5.7454 -5.7374 -0.7715 -0.6910 -0.3683 -0.1412 0.5200 0.6288 1.0645 1.2985 1.6839 1.7265 2.0479 2.0989 4.2442 4.4280 4.5952 4.6001 10.1329 10.1494 10.4351 10.5251 15.2805 15.3311 16.1140 16.3459 k = 0.5395-0.2203 0.4082 ( 1614 PWs) bands (ev): -5.7447 -5.7378 -0.7698 -0.7011 -0.3504 -0.1541 0.5195 0.6119 1.0803 1.2851 1.6848 1.7199 2.0624 2.1093 4.2866 4.4359 4.5825 4.5914 10.1272 10.1410 10.3775 10.4587 15.3085 15.3504 16.1952 16.4096 k = 0.5329-0.2317 0.4082 ( 1614 PWs) bands (ev): -5.7440 -5.7382 -0.7676 -0.7105 -0.3324 -0.1677 0.5200 0.5962 1.0969 1.2706 1.6858 1.7139 2.0759 2.1171 4.3254 4.4393 4.5688 4.5902 10.1213 10.1318 10.3304 10.4004 15.3341 15.3680 16.2703 16.4621 k = 0.5263-0.2431 0.4082 ( 1606 PWs) bands (ev): -5.7433 -5.7386 -0.7649 -0.7193 -0.3145 -0.1820 0.5216 0.5820 1.1142 1.2551 1.6870 1.7086 2.0881 2.1223 4.3590 4.4396 4.5595 4.5895 10.1152 10.1220 10.2946 10.3511 15.3567 15.3831 16.3384 16.5017 k = 0.5197-0.2545 0.4082 ( 1606 PWs) bands (ev): -5.7427 -5.7391 -0.7615 -0.7274 -0.2968 -0.1969 0.5243 0.5693 1.1319 1.2387 1.6884 1.7040 2.0989 2.1253 4.3862 4.4382 4.5555 4.5879 10.1090 10.1123 10.2697 10.3117 15.3756 15.3949 16.3983 16.5273 k = 0.5132-0.2659 0.4082 ( 1600 PWs) bands (ev): -5.7420 -5.7397 -0.7575 -0.7349 -0.2792 -0.2124 0.5283 0.5581 1.1499 1.2217 1.6900 1.7002 2.1080 2.1259 4.4061 4.4357 4.5568 4.5841 10.1033 10.1042 10.2550 10.2823 15.3904 15.4030 16.4491 16.5384 k = 0.5066-0.2773 0.4082 ( 1600 PWs) bands (ev): -5.7414 -5.7402 -0.7529 -0.7416 -0.2619 -0.2285 0.5336 0.5484 1.1681 1.2041 1.6919 1.6969 2.1154 2.1244 4.4192 4.4323 4.5624 4.5780 10.0988 10.0989 10.2492 10.2625 15.4005 15.4068 16.4896 16.5352 k = 0.5000-0.2887 0.4082 ( 1604 PWs) bands (ev): -5.7408 -5.7408 -0.7476 -0.7476 -0.2450 -0.2450 0.5403 0.5403 1.1862 1.1862 1.6942 1.6942 2.1209 2.1209 4.4273 4.4273 4.5702 4.5702 10.0971 10.0971 10.2516 10.2516 15.4060 15.4060 16.5186 16.5186 Writing output data file HgS.save init_run : 2.07s CPU 13.24s WALL ( 1 calls) electrons : 220.54s CPU 226.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.36s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 220.50s CPU 226.49s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.87s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.11s CPU 0.52s WALL ( 1 calls) newd : 0.16s CPU 0.43s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 356 calls) cegterg : 173.91s CPU 175.53s WALL ( 708 calls) Called by sum_band: Called by *egterg: h_psi : 95.56s CPU 101.31s WALL ( 10450 calls) s_psi : 8.56s CPU 9.00s WALL ( 10450 calls) g_psi : 0.13s CPU 0.25s WALL ( 9386 calls) cdiaghg : 46.31s CPU 44.85s WALL ( 9742 calls) cegterg:over : 15.49s CPU 12.74s WALL ( 9386 calls) cegterg:upda : 0.75s CPU 2.19s WALL ( 9386 calls) cegterg:last : 0.89s CPU 1.77s WALL ( 2505 calls) Called by h_psi: h_psi:vloc : 80.23s CPU 85.28s WALL ( 10450 calls) h_psi:vnl : 15.29s CPU 15.86s WALL ( 10450 calls) add_vuspsi : 3.46s CPU 6.19s WALL ( 10450 calls) General routines calbec : 11.81s CPU 9.55s WALL ( 10450 calls) fft : 0.21s CPU 1.00s WALL ( 19 calls) ffts : 0.01s CPU 0.09s WALL ( 4 calls) fftw : 74.40s CPU 78.52s WALL ( 812844 calls) interpolate : 0.06s CPU 0.16s WALL ( 4 calls) davcio : 0.01s CPU 2.97s WALL ( 712 calls) Parallel routines fft_scatter : 50.42s CPU 53.77s WALL ( 812867 calls) PWSCF : 4m 9.29s CPU 5m47.60s WALL This run was terminated on: 20:25:50 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=