Program PWSCF v.5.1.1 starts on 28Aug2015 at 16:38: 2 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: ./HC.save/ 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 24 13 4 539 222 37 Max 25 14 5 542 237 41 Sum 1191 661 205 25939 10889 1865 bravais-lattice index = 14 lattice parameter (alat) = 6.9586 a.u. unit-cell volume = 259.3858 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.958614 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 351 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( 0.0067568 -0.0047778 0.0082753), wk = 0.0028490 k( 3) = ( 0.0135135 -0.0095555 0.0165506), wk = 0.0028490 k( 4) = ( 0.0202703 -0.0143332 0.0248259), wk = 0.0028490 k( 5) = ( 0.0270270 -0.0191110 0.0331012), wk = 0.0028490 k( 6) = ( 0.0337838 -0.0238887 0.0413765), wk = 0.0028490 k( 7) = ( 0.0405405 -0.0286665 0.0496518), wk = 0.0028490 k( 8) = ( 0.0472973 -0.0334442 0.0579271), wk = 0.0028490 k( 9) = ( 0.0540540 -0.0382220 0.0662024), wk = 0.0028490 k( 10) = ( 0.0608108 -0.0429997 0.0744777), wk = 0.0028490 k( 11) = ( 0.0675676 -0.0477775 0.0827530), wk = 0.0028490 k( 12) = ( 0.0743243 -0.0525552 0.0910283), wk = 0.0028490 k( 13) = ( 0.0810811 -0.0573330 0.0993036), wk = 0.0028490 k( 14) = ( 0.0878378 -0.0621107 0.1075789), wk = 0.0028490 k( 15) = ( 0.0945946 -0.0668885 0.1158542), wk = 0.0028490 k( 16) = ( 0.1013514 -0.0716662 0.1241295), wk = 0.0028490 k( 17) = ( 0.1081081 -0.0764440 0.1324049), wk = 0.0028490 k( 18) = ( 0.1148649 -0.0812217 0.1406801), wk = 0.0028490 k( 19) = ( 0.1216216 -0.0859995 0.1489555), wk = 0.0028490 k( 20) = ( 0.1283784 -0.0907772 0.1572308), wk = 0.0028490 k( 21) = ( 0.1351351 -0.0955550 0.1655061), wk = 0.0028490 k( 22) = ( 0.1418919 -0.1003327 0.1737814), wk = 0.0028490 k( 23) = ( 0.1486486 -0.1051105 0.1820567), wk = 0.0028490 k( 24) = ( 0.1554054 -0.1098882 0.1903320), wk = 0.0028490 k( 25) = ( 0.1621622 -0.1146660 0.1986073), wk = 0.0028490 k( 26) = ( 0.1689189 -0.1194437 0.2068826), wk = 0.0028490 k( 27) = ( 0.1756757 -0.1242215 0.2151579), wk = 0.0028490 k( 28) = ( 0.1824324 -0.1289992 0.2234332), wk = 0.0028490 k( 29) = ( 0.1891892 -0.1337770 0.2317085), wk = 0.0028490 k( 30) = ( 0.1959460 -0.1385547 0.2399838), wk = 0.0028490 k( 31) = ( 0.2027027 -0.1433325 0.2482591), wk = 0.0028490 k( 32) = ( 0.2094595 -0.1481102 0.2565344), wk = 0.0028490 k( 33) = ( 0.2162162 -0.1528880 0.2648097), wk = 0.0028490 k( 34) = ( 0.2229730 -0.1576657 0.2730850), wk = 0.0028490 k( 35) = ( 0.2297297 -0.1624434 0.2813603), wk = 0.0028490 k( 36) = ( 0.2364865 -0.1672212 0.2896356), wk = 0.0028490 k( 37) = ( 0.2432432 -0.1719989 0.2979109), wk = 0.0028490 k( 38) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0028490 k( 39) = ( 0.2567568 -0.1815544 0.3144615), wk = 0.0028490 k( 40) = ( 0.2635135 -0.1863322 0.3227368), wk = 0.0028490 k( 41) = ( 0.2702703 -0.1911099 0.3310121), wk = 0.0028490 k( 42) = ( 0.2770270 -0.1958877 0.3392874), wk = 0.0028490 k( 43) = ( 0.2837838 -0.2006654 0.3475627), wk = 0.0028490 k( 44) = ( 0.2905405 -0.2054432 0.3558380), wk = 0.0028490 k( 45) = ( 0.2972973 -0.2102209 0.3641133), wk = 0.0028490 k( 46) = ( 0.3040541 -0.2149987 0.3723886), wk = 0.0028490 k( 47) = ( 0.3108108 -0.2197764 0.3806639), wk = 0.0028490 k( 48) = ( 0.3175676 -0.2245542 0.3889393), wk = 0.0028490 k( 49) = ( 0.3243243 -0.2293319 0.3972145), wk = 0.0028490 k( 50) = ( 0.3310811 -0.2341097 0.4054899), wk = 0.0028490 k( 51) = ( 0.3378378 -0.2388874 0.4137652), wk = 0.0028490 k( 52) = ( 0.3445946 -0.2436652 0.4220405), wk = 0.0028490 k( 53) = ( 0.3513514 -0.2484429 0.4303158), wk = 0.0028490 k( 54) = ( 0.3581081 -0.2532207 0.4385911), wk = 0.0028490 k( 55) = ( 0.3648649 -0.2579984 0.4468664), wk = 0.0028490 k( 56) = ( 0.3716216 -0.2627762 0.4551417), wk = 0.0028490 k( 57) = ( 0.3783784 -0.2675539 0.4634170), wk = 0.0028490 k( 58) = ( 0.3851351 -0.2723317 0.4716923), wk = 0.0028490 k( 59) = ( 0.3918919 -0.2771094 0.4799676), wk = 0.0028490 k( 60) = ( 0.3986486 -0.2818872 0.4882429), wk = 0.0028490 k( 61) = ( 0.4054054 -0.2866649 0.4965182), wk = 0.0028490 k( 62) = ( 0.4121622 -0.2914427 0.5047935), wk = 0.0028490 k( 63) = ( 0.4189189 -0.2962204 0.5130688), wk = 0.0028490 k( 64) = ( 0.4256757 -0.3009982 0.5213441), wk = 0.0028490 k( 65) = ( 0.4324324 -0.3057759 0.5296194), wk = 0.0028490 k( 66) = ( 0.4391892 -0.3105537 0.5378947), wk = 0.0028490 k( 67) = ( 0.4459459 -0.3153314 0.5461700), wk = 0.0028490 k( 68) = ( 0.4527027 -0.3201091 0.5544453), wk = 0.0028490 k( 69) = ( 0.4594595 -0.3248869 0.5627206), wk = 0.0028490 k( 70) = ( 0.4662162 -0.3296647 0.5709959), wk = 0.0028490 k( 71) = ( 0.4729730 -0.3344424 0.5792712), wk = 0.0028490 k( 72) = ( 0.4797297 -0.3392201 0.5875465), wk = 0.0028490 k( 73) = ( 0.4864865 -0.3439979 0.5958218), wk = 0.0028490 k( 74) = ( 0.4932432 -0.3487756 0.6040971), wk = 0.0028490 k( 75) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0028490 k( 76) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0028490 k( 77) = ( 0.4905660 -0.3468826 0.6123724), wk = 0.0028490 k( 78) = ( 0.4811321 -0.3402118 0.6123724), wk = 0.0028490 k( 79) = ( 0.4716981 -0.3335409 0.6123724), wk = 0.0028490 k( 80) = ( 0.4622641 -0.3268701 0.6123724), wk = 0.0028490 k( 81) = ( 0.4528302 -0.3201993 0.6123724), wk = 0.0028490 k( 82) = ( 0.4433962 -0.3135285 0.6123724), wk = 0.0028490 k( 83) = ( 0.4339623 -0.3068577 0.6123724), wk = 0.0028490 k( 84) = ( 0.4245283 -0.3001868 0.6123724), wk = 0.0028490 k( 85) = ( 0.4150943 -0.2935160 0.6123724), wk = 0.0028490 k( 86) = ( 0.4056604 -0.2868452 0.6123724), wk = 0.0028490 k( 87) = ( 0.3962264 -0.2801744 0.6123724), wk = 0.0028490 k( 88) = ( 0.3867925 -0.2735036 0.6123724), wk = 0.0028490 k( 89) = ( 0.3773585 -0.2668327 0.6123724), wk = 0.0028490 k( 90) = ( 0.3679245 -0.2601619 0.6123724), wk = 0.0028490 k( 91) = ( 0.3584906 -0.2534911 0.6123724), wk = 0.0028490 k( 92) = ( 0.3490566 -0.2468203 0.6123724), wk = 0.0028490 k( 93) = ( 0.3396226 -0.2401495 0.6123724), wk = 0.0028490 k( 94) = ( 0.3301887 -0.2334787 0.6123724), wk = 0.0028490 k( 95) = ( 0.3207547 -0.2268078 0.6123724), wk = 0.0028490 k( 96) = ( 0.3113207 -0.2201370 0.6123724), wk = 0.0028490 k( 97) = ( 0.3018868 -0.2134662 0.6123724), wk = 0.0028490 k( 98) = ( 0.2924528 -0.2067954 0.6123724), wk = 0.0028490 k( 99) = ( 0.2830189 -0.2001246 0.6123724), wk = 0.0028490 k( 100) = ( 0.2735849 -0.1934537 0.6123724), wk = 0.0028490 k( 101) = ( 0.2641509 -0.1867829 0.6123724), wk = 0.0028490 k( 102) = ( 0.2547170 -0.1801121 0.6123724), wk = 0.0028490 k( 103) = ( 0.2452830 -0.1734413 0.6123724), wk = 0.0028490 k( 104) = ( 0.2358491 -0.1667705 0.6123724), wk = 0.0028490 k( 105) = ( 0.2264151 -0.1600996 0.6123724), wk = 0.0028490 k( 106) = ( 0.2169811 -0.1534288 0.6123724), wk = 0.0028490 k( 107) = ( 0.2075472 -0.1467580 0.6123724), wk = 0.0028490 k( 108) = ( 0.1981132 -0.1400872 0.6123724), wk = 0.0028490 k( 109) = ( 0.1886792 -0.1334164 0.6123724), wk = 0.0028490 k( 110) = ( 0.1792453 -0.1267456 0.6123724), wk = 0.0028490 k( 111) = ( 0.1698113 -0.1200747 0.6123724), wk = 0.0028490 k( 112) = ( 0.1603774 -0.1134039 0.6123724), wk = 0.0028490 k( 113) = ( 0.1509434 -0.1067331 0.6123724), wk = 0.0028490 k( 114) = ( 0.1415094 -0.1000623 0.6123724), wk = 0.0028490 k( 115) = ( 0.1320755 -0.0933915 0.6123724), wk = 0.0028490 k( 116) = ( 0.1226415 -0.0867206 0.6123724), wk = 0.0028490 k( 117) = ( 0.1132076 -0.0800498 0.6123724), wk = 0.0028490 k( 118) = ( 0.1037736 -0.0733790 0.6123724), wk = 0.0028490 k( 119) = ( 0.0943396 -0.0667082 0.6123724), wk = 0.0028490 k( 120) = ( 0.0849057 -0.0600374 0.6123724), wk = 0.0028490 k( 121) = ( 0.0754717 -0.0533666 0.6123724), wk = 0.0028490 k( 122) = ( 0.0660377 -0.0466957 0.6123724), wk = 0.0028490 k( 123) = ( 0.0566038 -0.0400249 0.6123724), wk = 0.0028490 k( 124) = ( 0.0471698 -0.0333541 0.6123724), wk = 0.0028490 k( 125) = ( 0.0377359 -0.0266833 0.6123724), wk = 0.0028490 k( 126) = ( 0.0283019 -0.0200125 0.6123724), wk = 0.0028490 k( 127) = ( 0.0188679 -0.0133416 0.6123724), wk = 0.0028490 k( 128) = ( 0.0094340 -0.0066708 0.6123724), wk = 0.0028490 k( 129) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0028490 k( 130) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0028490 k( 131) = ( 0.0000000 0.0000000 0.6008182), wk = 0.0028490 k( 132) = ( 0.0000000 0.0000000 0.5892640), wk = 0.0028490 k( 133) = ( 0.0000000 0.0000000 0.5777098), wk = 0.0028490 k( 134) = ( 0.0000000 0.0000000 0.5661556), wk = 0.0028490 k( 135) = ( 0.0000000 0.0000000 0.5546015), wk = 0.0028490 k( 136) = ( 0.0000000 0.0000000 0.5430473), wk = 0.0028490 k( 137) = ( 0.0000000 0.0000000 0.5314931), wk = 0.0028490 k( 138) = ( 0.0000000 0.0000000 0.5199389), wk = 0.0028490 k( 139) = ( 0.0000000 0.0000000 0.5083847), wk = 0.0028490 k( 140) = ( 0.0000000 0.0000000 0.4968305), wk = 0.0028490 k( 141) = ( 0.0000000 0.0000000 0.4852763), wk = 0.0028490 k( 142) = ( 0.0000000 0.0000000 0.4737221), wk = 0.0028490 k( 143) = ( 0.0000000 0.0000000 0.4621679), wk = 0.0028490 k( 144) = ( 0.0000000 0.0000000 0.4506137), wk = 0.0028490 k( 145) = ( 0.0000000 0.0000000 0.4390595), wk = 0.0028490 k( 146) = ( 0.0000000 0.0000000 0.4275053), wk = 0.0028490 k( 147) = ( 0.0000000 0.0000000 0.4159511), wk = 0.0028490 k( 148) = ( 0.0000000 0.0000000 0.4043969), wk = 0.0028490 k( 149) = ( 0.0000000 0.0000000 0.3928427), wk = 0.0028490 k( 150) = ( 0.0000000 0.0000000 0.3812885), wk = 0.0028490 k( 151) = ( 0.0000000 0.0000000 0.3697343), wk = 0.0028490 k( 152) = ( 0.0000000 0.0000000 0.3581801), wk = 0.0028490 k( 153) = ( 0.0000000 0.0000000 0.3466259), wk = 0.0028490 k( 154) = ( 0.0000000 0.0000000 0.3350717), wk = 0.0028490 k( 155) = ( 0.0000000 0.0000000 0.3235175), wk = 0.0028490 k( 156) = ( 0.0000000 0.0000000 0.3119633), wk = 0.0028490 k( 157) = ( 0.0000000 0.0000000 0.3004091), wk = 0.0028490 k( 158) = ( 0.0000000 0.0000000 0.2888549), wk = 0.0028490 k( 159) = ( 0.0000000 0.0000000 0.2773007), wk = 0.0028490 k( 160) = ( 0.0000000 0.0000000 0.2657465), wk = 0.0028490 k( 161) = ( 0.0000000 0.0000000 0.2541923), wk = 0.0028490 k( 162) = ( 0.0000000 0.0000000 0.2426381), wk = 0.0028490 k( 163) = ( 0.0000000 0.0000000 0.2310839), wk = 0.0028490 k( 164) = ( 0.0000000 0.0000000 0.2195297), wk = 0.0028490 k( 165) = ( 0.0000000 0.0000000 0.2079755), wk = 0.0028490 k( 166) = ( 0.0000000 0.0000000 0.1964213), wk = 0.0028490 k( 167) = ( 0.0000000 0.0000000 0.1848672), wk = 0.0028490 k( 168) = ( 0.0000000 0.0000000 0.1733129), wk = 0.0028490 k( 169) = ( 0.0000000 0.0000000 0.1617588), wk = 0.0028490 k( 170) = ( 0.0000000 0.0000000 0.1502046), wk = 0.0028490 k( 171) = ( 0.0000000 0.0000000 0.1386504), wk = 0.0028490 k( 172) = ( 0.0000000 0.0000000 0.1270962), wk = 0.0028490 k( 173) = ( 0.0000000 0.0000000 0.1155420), wk = 0.0028490 k( 174) = ( 0.0000000 0.0000000 0.1039878), wk = 0.0028490 k( 175) = ( 0.0000000 0.0000000 0.0924336), wk = 0.0028490 k( 176) = ( 0.0000000 0.0000000 0.0808794), wk = 0.0028490 k( 177) = ( 0.0000000 0.0000000 0.0693252), wk = 0.0028490 k( 178) = ( 0.0000000 0.0000000 0.0577710), wk = 0.0028490 k( 179) = ( 0.0000000 0.0000000 0.0462168), wk = 0.0028490 k( 180) = ( 0.0000000 0.0000000 0.0346626), wk = 0.0028490 k( 181) = ( 0.0000000 0.0000000 0.0231084), wk = 0.0028490 k( 182) = ( 0.0000000 0.0000000 0.0115542), wk = 0.0028490 k( 183) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 185) = ( 0.0039062 0.0055243 0.0095683), wk = 0.0028490 k( 186) = ( 0.0078125 0.0110485 0.0191366), wk = 0.0028490 k( 187) = ( 0.0117188 0.0165728 0.0287050), wk = 0.0028490 k( 188) = ( 0.0156250 0.0220971 0.0382733), wk = 0.0028490 k( 189) = ( 0.0195312 0.0276214 0.0478416), wk = 0.0028490 k( 190) = ( 0.0234375 0.0331456 0.0574099), wk = 0.0028490 k( 191) = ( 0.0273438 0.0386699 0.0669782), wk = 0.0028490 k( 192) = ( 0.0312500 0.0441942 0.0765466), wk = 0.0028490 k( 193) = ( 0.0351562 0.0497184 0.0861149), wk = 0.0028490 k( 194) = ( 0.0390625 0.0552427 0.0956832), wk = 0.0028490 k( 195) = ( 0.0429688 0.0607670 0.1052515), wk = 0.0028490 k( 196) = ( 0.0468750 0.0662913 0.1148198), wk = 0.0028490 k( 197) = ( 0.0507812 0.0718155 0.1243882), wk = 0.0028490 k( 198) = ( 0.0546875 0.0773398 0.1339565), wk = 0.0028490 k( 199) = ( 0.0585938 0.0828641 0.1435248), wk = 0.0028490 k( 200) = ( 0.0625000 0.0883883 0.1530931), wk = 0.0028490 k( 201) = ( 0.0664062 0.0939126 0.1626614), wk = 0.0028490 k( 202) = ( 0.0703125 0.0994369 0.1722297), wk = 0.0028490 k( 203) = ( 0.0742188 0.1049612 0.1817981), wk = 0.0028490 k( 204) = ( 0.0781250 0.1104854 0.1913664), wk = 0.0028490 k( 205) = ( 0.0820312 0.1160097 0.2009347), wk = 0.0028490 k( 206) = ( 0.0859375 0.1215340 0.2105030), wk = 0.0028490 k( 207) = ( 0.0898438 0.1270582 0.2200713), wk = 0.0028490 k( 208) = ( 0.0937500 0.1325825 0.2296397), wk = 0.0028490 k( 209) = ( 0.0976562 0.1381068 0.2392080), wk = 0.0028490 k( 210) = ( 0.1015625 0.1436311 0.2487763), wk = 0.0028490 k( 211) = ( 0.1054688 0.1491553 0.2583446), wk = 0.0028490 k( 212) = ( 0.1093750 0.1546796 0.2679129), wk = 0.0028490 k( 213) = ( 0.1132812 0.1602039 0.2774813), wk = 0.0028490 k( 214) = ( 0.1171875 0.1657282 0.2870496), wk = 0.0028490 k( 215) = ( 0.1210938 0.1712524 0.2966179), wk = 0.0028490 k( 216) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0028490 k( 217) = ( 0.1289062 0.1823010 0.3157545), wk = 0.0028490 k( 218) = ( 0.1328125 0.1878252 0.3253229), wk = 0.0028490 k( 219) = ( 0.1367188 0.1933495 0.3348912), wk = 0.0028490 k( 220) = ( 0.1406250 0.1988738 0.3444595), wk = 0.0028490 k( 221) = ( 0.1445312 0.2043981 0.3540278), wk = 0.0028490 k( 222) = ( 0.1484375 0.2099223 0.3635961), wk = 0.0028490 k( 223) = ( 0.1523438 0.2154466 0.3731645), wk = 0.0028490 k( 224) = ( 0.1562500 0.2209709 0.3827328), wk = 0.0028490 k( 225) = ( 0.1601562 0.2264951 0.3923011), wk = 0.0028490 k( 226) = ( 0.1640625 0.2320194 0.4018694), wk = 0.0028490 k( 227) = ( 0.1679688 0.2375437 0.4114377), wk = 0.0028490 k( 228) = ( 0.1718750 0.2430680 0.4210060), wk = 0.0028490 k( 229) = ( 0.1757812 0.2485922 0.4305744), wk = 0.0028490 k( 230) = ( 0.1796875 0.2541165 0.4401427), wk = 0.0028490 k( 231) = ( 0.1835938 0.2596408 0.4497110), wk = 0.0028490 k( 232) = ( 0.1875000 0.2651650 0.4592793), wk = 0.0028490 k( 233) = ( 0.1914062 0.2706893 0.4688476), wk = 0.0028490 k( 234) = ( 0.1953125 0.2762136 0.4784160), wk = 0.0028490 k( 235) = ( 0.1992188 0.2817379 0.4879843), wk = 0.0028490 k( 236) = ( 0.2031250 0.2872621 0.4975526), wk = 0.0028490 k( 237) = ( 0.2070312 0.2927864 0.5071209), wk = 0.0028490 k( 238) = ( 0.2109375 0.2983107 0.5166892), wk = 0.0028490 k( 239) = ( 0.2148438 0.3038349 0.5262576), wk = 0.0028490 k( 240) = ( 0.2187500 0.3093592 0.5358259), wk = 0.0028490 k( 241) = ( 0.2226562 0.3148835 0.5453942), wk = 0.0028490 k( 242) = ( 0.2265625 0.3204078 0.5549625), wk = 0.0028490 k( 243) = ( 0.2304688 0.3259320 0.5645308), wk = 0.0028490 k( 244) = ( 0.2343750 0.3314563 0.5740992), wk = 0.0028490 k( 245) = ( 0.2382812 0.3369806 0.5836675), wk = 0.0028490 k( 246) = ( 0.2421875 0.3425048 0.5932358), wk = 0.0028490 k( 247) = ( 0.2460938 0.3480291 0.6028041), wk = 0.0028490 k( 248) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0028490 k( 249) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0028490 k( 250) = ( 0.2539062 0.3425048 0.6123724), wk = 0.0028490 k( 251) = ( 0.2578125 0.3314563 0.6123724), wk = 0.0028490 k( 252) = ( 0.2617188 0.3204078 0.6123724), wk = 0.0028490 k( 253) = ( 0.2656250 0.3093592 0.6123724), wk = 0.0028490 k( 254) = ( 0.2695312 0.2983107 0.6123724), wk = 0.0028490 k( 255) = ( 0.2734375 0.2872621 0.6123724), wk = 0.0028490 k( 256) = ( 0.2773438 0.2762136 0.6123724), wk = 0.0028490 k( 257) = ( 0.2812500 0.2651650 0.6123724), wk = 0.0028490 k( 258) = ( 0.2851562 0.2541165 0.6123724), wk = 0.0028490 k( 259) = ( 0.2890625 0.2430680 0.6123724), wk = 0.0028490 k( 260) = ( 0.2929688 0.2320194 0.6123724), wk = 0.0028490 k( 261) = ( 0.2968750 0.2209709 0.6123724), wk = 0.0028490 k( 262) = ( 0.3007812 0.2099223 0.6123724), wk = 0.0028490 k( 263) = ( 0.3046875 0.1988738 0.6123724), wk = 0.0028490 k( 264) = ( 0.3085938 0.1878252 0.6123724), wk = 0.0028490 k( 265) = ( 0.3125000 0.1767767 0.6123724), wk = 0.0028490 k( 266) = ( 0.3164062 0.1657282 0.6123724), wk = 0.0028490 k( 267) = ( 0.3203125 0.1546796 0.6123724), wk = 0.0028490 k( 268) = ( 0.3242188 0.1436311 0.6123724), wk = 0.0028490 k( 269) = ( 0.3281250 0.1325825 0.6123724), wk = 0.0028490 k( 270) = ( 0.3320312 0.1215340 0.6123724), wk = 0.0028490 k( 271) = ( 0.3359375 0.1104854 0.6123724), wk = 0.0028490 k( 272) = ( 0.3398438 0.0994369 0.6123724), wk = 0.0028490 k( 273) = ( 0.3437500 0.0883883 0.6123724), wk = 0.0028490 k( 274) = ( 0.3476562 0.0773398 0.6123724), wk = 0.0028490 k( 275) = ( 0.3515625 0.0662913 0.6123724), wk = 0.0028490 k( 276) = ( 0.3554688 0.0552427 0.6123724), wk = 0.0028490 k( 277) = ( 0.3593750 0.0441942 0.6123724), wk = 0.0028490 k( 278) = ( 0.3632812 0.0331456 0.6123724), wk = 0.0028490 k( 279) = ( 0.3671875 0.0220971 0.6123724), wk = 0.0028490 k( 280) = ( 0.3710938 0.0110485 0.6123724), wk = 0.0028490 k( 281) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0028490 k( 282) = ( 0.3789062 -0.0110485 0.6123724), wk = 0.0028490 k( 283) = ( 0.3828125 -0.0220971 0.6123724), wk = 0.0028490 k( 284) = ( 0.3867188 -0.0331456 0.6123724), wk = 0.0028490 k( 285) = ( 0.3906250 -0.0441942 0.6123724), wk = 0.0028490 k( 286) = ( 0.3945312 -0.0552427 0.6123724), wk = 0.0028490 k( 287) = ( 0.3984375 -0.0662913 0.6123724), wk = 0.0028490 k( 288) = ( 0.4023438 -0.0773398 0.6123724), wk = 0.0028490 k( 289) = ( 0.4062500 -0.0883883 0.6123724), wk = 0.0028490 k( 290) = ( 0.4101562 -0.0994369 0.6123724), wk = 0.0028490 k( 291) = ( 0.4140625 -0.1104854 0.6123724), wk = 0.0028490 k( 292) = ( 0.4179688 -0.1215340 0.6123724), wk = 0.0028490 k( 293) = ( 0.4218750 -0.1325825 0.6123724), wk = 0.0028490 k( 294) = ( 0.4257812 -0.1436311 0.6123724), wk = 0.0028490 k( 295) = ( 0.4296875 -0.1546796 0.6123724), wk = 0.0028490 k( 296) = ( 0.4335938 -0.1657282 0.6123724), wk = 0.0028490 k( 297) = ( 0.4375000 -0.1767767 0.6123724), wk = 0.0028490 k( 298) = ( 0.4414062 -0.1878252 0.6123724), wk = 0.0028490 k( 299) = ( 0.4453125 -0.1988738 0.6123724), wk = 0.0028490 k( 300) = ( 0.4492188 -0.2099223 0.6123724), wk = 0.0028490 k( 301) = ( 0.4531250 -0.2209709 0.6123724), wk = 0.0028490 k( 302) = ( 0.4570312 -0.2320194 0.6123724), wk = 0.0028490 k( 303) = ( 0.4609375 -0.2430680 0.6123724), wk = 0.0028490 k( 304) = ( 0.4648438 -0.2541165 0.6123724), wk = 0.0028490 k( 305) = ( 0.4687500 -0.2651650 0.6123724), wk = 0.0028490 k( 306) = ( 0.4726562 -0.2762136 0.6123724), wk = 0.0028490 k( 307) = ( 0.4765625 -0.2872621 0.6123724), wk = 0.0028490 k( 308) = ( 0.4804688 -0.2983107 0.6123724), wk = 0.0028490 k( 309) = ( 0.4843750 -0.3093592 0.6123724), wk = 0.0028490 k( 310) = ( 0.4882812 -0.3204078 0.6123724), wk = 0.0028490 k( 311) = ( 0.4921875 -0.3314563 0.6123724), wk = 0.0028490 k( 312) = ( 0.4960938 -0.3425048 0.6123724), wk = 0.0028490 k( 313) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0028490 k( 314) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0028490 k( 315) = ( 0.2432432 0.3439979 0.6123724), wk = 0.0028490 k( 316) = ( 0.2364865 0.3344424 0.6123724), wk = 0.0028490 k( 317) = ( 0.2297297 0.3248869 0.6123724), wk = 0.0028490 k( 318) = ( 0.2229730 0.3153314 0.6123724), wk = 0.0028490 k( 319) = ( 0.2162162 0.3057759 0.6123724), wk = 0.0028490 k( 320) = ( 0.2094595 0.2962204 0.6123724), wk = 0.0028490 k( 321) = ( 0.2027027 0.2866649 0.6123724), wk = 0.0028490 k( 322) = ( 0.1959460 0.2771094 0.6123724), wk = 0.0028490 k( 323) = ( 0.1891892 0.2675539 0.6123724), wk = 0.0028490 k( 324) = ( 0.1824324 0.2579984 0.6123724), wk = 0.0028490 k( 325) = ( 0.1756757 0.2484429 0.6123724), wk = 0.0028490 k( 326) = ( 0.1689189 0.2388874 0.6123724), wk = 0.0028490 k( 327) = ( 0.1621622 0.2293319 0.6123724), wk = 0.0028490 k( 328) = ( 0.1554054 0.2197764 0.6123724), wk = 0.0028490 k( 329) = ( 0.1486486 0.2102209 0.6123724), wk = 0.0028490 k( 330) = ( 0.1418919 0.2006654 0.6123724), wk = 0.0028490 k( 331) = ( 0.1351351 0.1911099 0.6123724), wk = 0.0028490 k( 332) = ( 0.1283784 0.1815544 0.6123724), wk = 0.0028490 k( 333) = ( 0.1216216 0.1719989 0.6123724), wk = 0.0028490 k( 334) = ( 0.1148649 0.1624434 0.6123724), wk = 0.0028490 k( 335) = ( 0.1081081 0.1528880 0.6123724), wk = 0.0028490 k( 336) = ( 0.1013514 0.1433325 0.6123724), wk = 0.0028490 k( 337) = ( 0.0945946 0.1337770 0.6123724), wk = 0.0028490 k( 338) = ( 0.0878378 0.1242215 0.6123724), wk = 0.0028490 k( 339) = ( 0.0810811 0.1146660 0.6123724), wk = 0.0028490 k( 340) = ( 0.0743243 0.1051105 0.6123724), wk = 0.0028490 k( 341) = ( 0.0675676 0.0955550 0.6123724), wk = 0.0028490 k( 342) = ( 0.0608108 0.0859995 0.6123724), wk = 0.0028490 k( 343) = ( 0.0540540 0.0764440 0.6123724), wk = 0.0028490 k( 344) = ( 0.0472973 0.0668885 0.6123724), wk = 0.0028490 k( 345) = ( 0.0405405 0.0573330 0.6123724), wk = 0.0028490 k( 346) = ( 0.0337838 0.0477775 0.6123724), wk = 0.0028490 k( 347) = ( 0.0270270 0.0382220 0.6123724), wk = 0.0028490 k( 348) = ( 0.0202703 0.0286665 0.6123724), wk = 0.0028490 k( 349) = ( 0.0135135 0.0191110 0.6123724), wk = 0.0028490 k( 350) = ( 0.0067568 0.0095555 0.6123724), wk = 0.0028490 k( 351) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0028490 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( 0.0067568 -0.0067568 0.0067568), wk = 0.0028490 k( 3) = ( 0.0135135 -0.0135135 0.0135135), wk = 0.0028490 k( 4) = ( 0.0202703 -0.0202703 0.0202703), wk = 0.0028490 k( 5) = ( 0.0270270 -0.0270270 0.0270270), wk = 0.0028490 k( 6) = ( 0.0337838 -0.0337838 0.0337838), wk = 0.0028490 k( 7) = ( 0.0405405 -0.0405405 0.0405405), wk = 0.0028490 k( 8) = ( 0.0472973 -0.0472973 0.0472973), wk = 0.0028490 k( 9) = ( 0.0540540 -0.0540540 0.0540541), wk = 0.0028490 k( 10) = ( 0.0608108 -0.0608108 0.0608108), wk = 0.0028490 k( 11) = ( 0.0675676 -0.0675676 0.0675676), wk = 0.0028490 k( 12) = ( 0.0743243 -0.0743243 0.0743243), wk = 0.0028490 k( 13) = ( 0.0810811 -0.0810811 0.0810811), wk = 0.0028490 k( 14) = ( 0.0878378 -0.0878378 0.0878378), wk = 0.0028490 k( 15) = ( 0.0945946 -0.0945946 0.0945946), wk = 0.0028490 k( 16) = ( 0.1013514 -0.1013514 0.1013514), wk = 0.0028490 k( 17) = ( 0.1081081 -0.1081081 0.1081081), wk = 0.0028490 k( 18) = ( 0.1148649 -0.1148649 0.1148649), wk = 0.0028490 k( 19) = ( 0.1216216 -0.1216216 0.1216216), wk = 0.0028490 k( 20) = ( 0.1283784 -0.1283784 0.1283784), wk = 0.0028490 k( 21) = ( 0.1351351 -0.1351351 0.1351351), wk = 0.0028490 k( 22) = ( 0.1418919 -0.1418919 0.1418919), wk = 0.0028490 k( 23) = ( 0.1486486 -0.1486486 0.1486486), wk = 0.0028490 k( 24) = ( 0.1554054 -0.1554054 0.1554054), wk = 0.0028490 k( 25) = ( 0.1621622 -0.1621622 0.1621622), wk = 0.0028490 k( 26) = ( 0.1689189 -0.1689189 0.1689189), wk = 0.0028490 k( 27) = ( 0.1756757 -0.1756757 0.1756757), wk = 0.0028490 k( 28) = ( 0.1824324 -0.1824324 0.1824324), wk = 0.0028490 k( 29) = ( 0.1891892 -0.1891892 0.1891892), wk = 0.0028490 k( 30) = ( 0.1959460 -0.1959459 0.1959460), wk = 0.0028490 k( 31) = ( 0.2027027 -0.2027027 0.2027027), wk = 0.0028490 k( 32) = ( 0.2094595 -0.2094595 0.2094595), wk = 0.0028490 k( 33) = ( 0.2162162 -0.2162162 0.2162162), wk = 0.0028490 k( 34) = ( 0.2229730 -0.2229730 0.2229730), wk = 0.0028490 k( 35) = ( 0.2297297 -0.2297297 0.2297297), wk = 0.0028490 k( 36) = ( 0.2364865 -0.2364865 0.2364865), wk = 0.0028490 k( 37) = ( 0.2432432 -0.2432432 0.2432432), wk = 0.0028490 k( 38) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0028490 k( 39) = ( 0.2567568 -0.2567568 0.2567568), wk = 0.0028490 k( 40) = ( 0.2635135 -0.2635135 0.2635135), wk = 0.0028490 k( 41) = ( 0.2702703 -0.2702703 0.2702703), wk = 0.0028490 k( 42) = ( 0.2770270 -0.2770270 0.2770270), wk = 0.0028490 k( 43) = ( 0.2837838 -0.2837838 0.2837838), wk = 0.0028490 k( 44) = ( 0.2905405 -0.2905405 0.2905405), wk = 0.0028490 k( 45) = ( 0.2972973 -0.2972973 0.2972973), wk = 0.0028490 k( 46) = ( 0.3040541 -0.3040540 0.3040541), wk = 0.0028490 k( 47) = ( 0.3108108 -0.3108108 0.3108108), wk = 0.0028490 k( 48) = ( 0.3175676 -0.3175676 0.3175676), wk = 0.0028490 k( 49) = ( 0.3243243 -0.3243243 0.3243243), wk = 0.0028490 k( 50) = ( 0.3310811 -0.3310811 0.3310811), wk = 0.0028490 k( 51) = ( 0.3378378 -0.3378378 0.3378378), wk = 0.0028490 k( 52) = ( 0.3445946 -0.3445946 0.3445946), wk = 0.0028490 k( 53) = ( 0.3513514 -0.3513513 0.3513514), wk = 0.0028490 k( 54) = ( 0.3581081 -0.3581081 0.3581081), wk = 0.0028490 k( 55) = ( 0.3648649 -0.3648649 0.3648649), wk = 0.0028490 k( 56) = ( 0.3716216 -0.3716216 0.3716216), wk = 0.0028490 k( 57) = ( 0.3783784 -0.3783784 0.3783784), wk = 0.0028490 k( 58) = ( 0.3851351 -0.3851351 0.3851351), wk = 0.0028490 k( 59) = ( 0.3918919 -0.3918919 0.3918919), wk = 0.0028490 k( 60) = ( 0.3986486 -0.3986486 0.3986487), wk = 0.0028490 k( 61) = ( 0.4054054 -0.4054054 0.4054054), wk = 0.0028490 k( 62) = ( 0.4121622 -0.4121622 0.4121622), wk = 0.0028490 k( 63) = ( 0.4189189 -0.4189189 0.4189189), wk = 0.0028490 k( 64) = ( 0.4256757 -0.4256757 0.4256757), wk = 0.0028490 k( 65) = ( 0.4324324 -0.4324324 0.4324324), wk = 0.0028490 k( 66) = ( 0.4391892 -0.4391892 0.4391892), wk = 0.0028490 k( 67) = ( 0.4459459 -0.4459459 0.4459459), wk = 0.0028490 k( 68) = ( 0.4527027 -0.4527027 0.4527027), wk = 0.0028490 k( 69) = ( 0.4594595 -0.4594595 0.4594595), wk = 0.0028490 k( 70) = ( 0.4662162 -0.4662162 0.4662162), wk = 0.0028490 k( 71) = ( 0.4729730 -0.4729730 0.4729730), wk = 0.0028490 k( 72) = ( 0.4797297 -0.4797297 0.4797297), wk = 0.0028490 k( 73) = ( 0.4864865 -0.4864865 0.4864865), wk = 0.0028490 k( 74) = ( 0.4932432 -0.4932432 0.4932432), wk = 0.0028490 k( 75) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0028490 k( 76) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0028490 k( 77) = ( 0.4905660 -0.4905660 0.5000000), wk = 0.0028490 k( 78) = ( 0.4811321 -0.4811321 0.5000000), wk = 0.0028490 k( 79) = ( 0.4716981 -0.4716981 0.5000000), wk = 0.0028490 k( 80) = ( 0.4622641 -0.4622641 0.5000000), wk = 0.0028490 k( 81) = ( 0.4528302 -0.4528302 0.5000000), wk = 0.0028490 k( 82) = ( 0.4433962 -0.4433962 0.5000000), wk = 0.0028490 k( 83) = ( 0.4339623 -0.4339623 0.5000000), wk = 0.0028490 k( 84) = ( 0.4245283 -0.4245283 0.5000000), wk = 0.0028490 k( 85) = ( 0.4150943 -0.4150943 0.5000000), wk = 0.0028490 k( 86) = ( 0.4056604 -0.4056604 0.5000000), wk = 0.0028490 k( 87) = ( 0.3962264 -0.3962264 0.5000000), wk = 0.0028490 k( 88) = ( 0.3867925 -0.3867924 0.5000000), wk = 0.0028490 k( 89) = ( 0.3773585 -0.3773585 0.5000000), wk = 0.0028490 k( 90) = ( 0.3679245 -0.3679245 0.5000000), wk = 0.0028490 k( 91) = ( 0.3584906 -0.3584906 0.5000000), wk = 0.0028490 k( 92) = ( 0.3490566 -0.3490566 0.5000000), wk = 0.0028490 k( 93) = ( 0.3396226 -0.3396226 0.5000000), wk = 0.0028490 k( 94) = ( 0.3301887 -0.3301887 0.5000000), wk = 0.0028490 k( 95) = ( 0.3207547 -0.3207547 0.5000000), wk = 0.0028490 k( 96) = ( 0.3113207 -0.3113207 0.5000000), wk = 0.0028490 k( 97) = ( 0.3018868 -0.3018868 0.5000000), wk = 0.0028490 k( 98) = ( 0.2924528 -0.2924528 0.5000000), wk = 0.0028490 k( 99) = ( 0.2830189 -0.2830189 0.5000000), wk = 0.0028490 k( 100) = ( 0.2735849 -0.2735849 0.5000000), wk = 0.0028490 k( 101) = ( 0.2641509 -0.2641509 0.5000000), wk = 0.0028490 k( 102) = ( 0.2547170 -0.2547170 0.5000000), wk = 0.0028490 k( 103) = ( 0.2452830 -0.2452830 0.5000000), wk = 0.0028490 k( 104) = ( 0.2358491 -0.2358491 0.5000000), wk = 0.0028490 k( 105) = ( 0.2264151 -0.2264151 0.5000000), wk = 0.0028490 k( 106) = ( 0.2169811 -0.2169811 0.5000000), wk = 0.0028490 k( 107) = ( 0.2075472 -0.2075472 0.5000000), wk = 0.0028490 k( 108) = ( 0.1981132 -0.1981132 0.5000000), wk = 0.0028490 k( 109) = ( 0.1886792 -0.1886792 0.5000000), wk = 0.0028490 k( 110) = ( 0.1792453 -0.1792453 0.5000000), wk = 0.0028490 k( 111) = ( 0.1698113 -0.1698113 0.5000000), wk = 0.0028490 k( 112) = ( 0.1603774 -0.1603774 0.5000000), wk = 0.0028490 k( 113) = ( 0.1509434 -0.1509434 0.5000000), wk = 0.0028490 k( 114) = ( 0.1415094 -0.1415094 0.5000000), wk = 0.0028490 k( 115) = ( 0.1320755 -0.1320755 0.5000000), wk = 0.0028490 k( 116) = ( 0.1226415 -0.1226415 0.5000000), wk = 0.0028490 k( 117) = ( 0.1132076 -0.1132075 0.5000000), wk = 0.0028490 k( 118) = ( 0.1037736 -0.1037736 0.5000000), wk = 0.0028490 k( 119) = ( 0.0943396 -0.0943396 0.5000000), wk = 0.0028490 k( 120) = ( 0.0849057 -0.0849057 0.5000000), wk = 0.0028490 k( 121) = ( 0.0754717 -0.0754717 0.5000000), wk = 0.0028490 k( 122) = ( 0.0660377 -0.0660377 0.5000000), wk = 0.0028490 k( 123) = ( 0.0566038 -0.0566038 0.5000000), wk = 0.0028490 k( 124) = ( 0.0471698 -0.0471698 0.5000000), wk = 0.0028490 k( 125) = ( 0.0377359 -0.0377359 0.5000000), wk = 0.0028490 k( 126) = ( 0.0283019 -0.0283019 0.5000000), wk = 0.0028490 k( 127) = ( 0.0188679 -0.0188679 0.5000000), wk = 0.0028490 k( 128) = ( 0.0094340 -0.0094340 0.5000000), wk = 0.0028490 k( 129) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 130) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 131) = ( 0.0000000 0.0000000 0.4905660), wk = 0.0028490 k( 132) = ( 0.0000000 0.0000000 0.4811321), wk = 0.0028490 k( 133) = ( 0.0000000 0.0000000 0.4716981), wk = 0.0028490 k( 134) = ( 0.0000000 0.0000000 0.4622642), wk = 0.0028490 k( 135) = ( 0.0000000 0.0000000 0.4528302), wk = 0.0028490 k( 136) = ( 0.0000000 0.0000000 0.4433962), wk = 0.0028490 k( 137) = ( 0.0000000 0.0000000 0.4339623), wk = 0.0028490 k( 138) = ( 0.0000000 0.0000000 0.4245283), wk = 0.0028490 k( 139) = ( 0.0000000 0.0000000 0.4150943), wk = 0.0028490 k( 140) = ( 0.0000000 0.0000000 0.4056604), wk = 0.0028490 k( 141) = ( 0.0000000 0.0000000 0.3962264), wk = 0.0028490 k( 142) = ( 0.0000000 0.0000000 0.3867925), wk = 0.0028490 k( 143) = ( 0.0000000 0.0000000 0.3773585), wk = 0.0028490 k( 144) = ( 0.0000000 0.0000000 0.3679245), wk = 0.0028490 k( 145) = ( 0.0000000 0.0000000 0.3584906), wk = 0.0028490 k( 146) = ( 0.0000000 0.0000000 0.3490566), wk = 0.0028490 k( 147) = ( 0.0000000 0.0000000 0.3396226), wk = 0.0028490 k( 148) = ( 0.0000000 0.0000000 0.3301887), wk = 0.0028490 k( 149) = ( 0.0000000 0.0000000 0.3207547), wk = 0.0028490 k( 150) = ( 0.0000000 0.0000000 0.3113208), wk = 0.0028490 k( 151) = ( 0.0000000 0.0000000 0.3018868), wk = 0.0028490 k( 152) = ( 0.0000000 0.0000000 0.2924528), wk = 0.0028490 k( 153) = ( 0.0000000 0.0000000 0.2830189), wk = 0.0028490 k( 154) = ( 0.0000000 0.0000000 0.2735849), wk = 0.0028490 k( 155) = ( 0.0000000 0.0000000 0.2641509), wk = 0.0028490 k( 156) = ( 0.0000000 0.0000000 0.2547170), wk = 0.0028490 k( 157) = ( 0.0000000 0.0000000 0.2452830), wk = 0.0028490 k( 158) = ( 0.0000000 0.0000000 0.2358491), wk = 0.0028490 k( 159) = ( 0.0000000 0.0000000 0.2264151), wk = 0.0028490 k( 160) = ( 0.0000000 0.0000000 0.2169811), wk = 0.0028490 k( 161) = ( 0.0000000 0.0000000 0.2075472), wk = 0.0028490 k( 162) = ( 0.0000000 0.0000000 0.1981132), wk = 0.0028490 k( 163) = ( 0.0000000 0.0000000 0.1886793), wk = 0.0028490 k( 164) = ( 0.0000000 0.0000000 0.1792453), wk = 0.0028490 k( 165) = ( 0.0000000 0.0000000 0.1698113), wk = 0.0028490 k( 166) = ( 0.0000000 0.0000000 0.1603774), wk = 0.0028490 k( 167) = ( 0.0000000 0.0000000 0.1509434), wk = 0.0028490 k( 168) = ( 0.0000000 0.0000000 0.1415094), wk = 0.0028490 k( 169) = ( 0.0000000 0.0000000 0.1320755), wk = 0.0028490 k( 170) = ( 0.0000000 0.0000000 0.1226415), wk = 0.0028490 k( 171) = ( 0.0000000 0.0000000 0.1132076), wk = 0.0028490 k( 172) = ( 0.0000000 0.0000000 0.1037736), wk = 0.0028490 k( 173) = ( 0.0000000 0.0000000 0.0943396), wk = 0.0028490 k( 174) = ( 0.0000000 0.0000000 0.0849057), wk = 0.0028490 k( 175) = ( 0.0000000 0.0000000 0.0754717), wk = 0.0028490 k( 176) = ( 0.0000000 0.0000000 0.0660377), wk = 0.0028490 k( 177) = ( 0.0000000 0.0000000 0.0566038), wk = 0.0028490 k( 178) = ( 0.0000000 0.0000000 0.0471698), wk = 0.0028490 k( 179) = ( 0.0000000 0.0000000 0.0377359), wk = 0.0028490 k( 180) = ( 0.0000000 0.0000000 0.0283019), wk = 0.0028490 k( 181) = ( 0.0000000 0.0000000 0.0188679), wk = 0.0028490 k( 182) = ( 0.0000000 0.0000000 0.0094340), wk = 0.0028490 k( 183) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 185) = ( 0.0039062 0.0039062 0.0039063), wk = 0.0028490 k( 186) = ( 0.0078125 0.0078125 0.0078125), wk = 0.0028490 k( 187) = ( 0.0117188 0.0117188 0.0117188), wk = 0.0028490 k( 188) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0028490 k( 189) = ( 0.0195312 0.0195312 0.0195312), wk = 0.0028490 k( 190) = ( 0.0234375 0.0234375 0.0234375), wk = 0.0028490 k( 191) = ( 0.0273438 0.0273438 0.0273437), wk = 0.0028490 k( 192) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0028490 k( 193) = ( 0.0351562 0.0351562 0.0351563), wk = 0.0028490 k( 194) = ( 0.0390625 0.0390625 0.0390625), wk = 0.0028490 k( 195) = ( 0.0429688 0.0429688 0.0429688), wk = 0.0028490 k( 196) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0028490 k( 197) = ( 0.0507812 0.0507812 0.0507812), wk = 0.0028490 k( 198) = ( 0.0546875 0.0546875 0.0546875), wk = 0.0028490 k( 199) = ( 0.0585938 0.0585938 0.0585937), wk = 0.0028490 k( 200) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0028490 k( 201) = ( 0.0664062 0.0664062 0.0664063), wk = 0.0028490 k( 202) = ( 0.0703125 0.0703125 0.0703125), wk = 0.0028490 k( 203) = ( 0.0742188 0.0742188 0.0742188), wk = 0.0028490 k( 204) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0028490 k( 205) = ( 0.0820312 0.0820312 0.0820312), wk = 0.0028490 k( 206) = ( 0.0859375 0.0859375 0.0859375), wk = 0.0028490 k( 207) = ( 0.0898438 0.0898438 0.0898437), wk = 0.0028490 k( 208) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0028490 k( 209) = ( 0.0976562 0.0976562 0.0976563), wk = 0.0028490 k( 210) = ( 0.1015625 0.1015625 0.1015625), wk = 0.0028490 k( 211) = ( 0.1054688 0.1054688 0.1054688), wk = 0.0028490 k( 212) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0028490 k( 213) = ( 0.1132812 0.1132812 0.1132813), wk = 0.0028490 k( 214) = ( 0.1171875 0.1171875 0.1171875), wk = 0.0028490 k( 215) = ( 0.1210938 0.1210938 0.1210938), wk = 0.0028490 k( 216) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028490 k( 217) = ( 0.1289062 0.1289062 0.1289063), wk = 0.0028490 k( 218) = ( 0.1328125 0.1328125 0.1328125), wk = 0.0028490 k( 219) = ( 0.1367188 0.1367188 0.1367188), wk = 0.0028490 k( 220) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0028490 k( 221) = ( 0.1445312 0.1445312 0.1445313), wk = 0.0028490 k( 222) = ( 0.1484375 0.1484375 0.1484375), wk = 0.0028490 k( 223) = ( 0.1523438 0.1523438 0.1523438), wk = 0.0028490 k( 224) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0028490 k( 225) = ( 0.1601562 0.1601562 0.1601562), wk = 0.0028490 k( 226) = ( 0.1640625 0.1640625 0.1640625), wk = 0.0028490 k( 227) = ( 0.1679688 0.1679688 0.1679687), wk = 0.0028490 k( 228) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0028490 k( 229) = ( 0.1757812 0.1757812 0.1757813), wk = 0.0028490 k( 230) = ( 0.1796875 0.1796875 0.1796875), wk = 0.0028490 k( 231) = ( 0.1835938 0.1835937 0.1835938), wk = 0.0028490 k( 232) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0028490 k( 233) = ( 0.1914062 0.1914062 0.1914062), wk = 0.0028490 k( 234) = ( 0.1953125 0.1953125 0.1953125), wk = 0.0028490 k( 235) = ( 0.1992188 0.1992188 0.1992188), wk = 0.0028490 k( 236) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0028490 k( 237) = ( 0.2070312 0.2070312 0.2070313), wk = 0.0028490 k( 238) = ( 0.2109375 0.2109375 0.2109375), wk = 0.0028490 k( 239) = ( 0.2148438 0.2148438 0.2148438), wk = 0.0028490 k( 240) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0028490 k( 241) = ( 0.2226562 0.2226562 0.2226562), wk = 0.0028490 k( 242) = ( 0.2265625 0.2265625 0.2265625), wk = 0.0028490 k( 243) = ( 0.2304688 0.2304687 0.2304688), wk = 0.0028490 k( 244) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0028490 k( 245) = ( 0.2382812 0.2382813 0.2382813), wk = 0.0028490 k( 246) = ( 0.2421875 0.2421875 0.2421875), wk = 0.0028490 k( 247) = ( 0.2460938 0.2460938 0.2460938), wk = 0.0028490 k( 248) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028490 k( 249) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028490 k( 250) = ( 0.2539062 0.2382812 0.2539063), wk = 0.0028490 k( 251) = ( 0.2578125 0.2265625 0.2578125), wk = 0.0028490 k( 252) = ( 0.2617188 0.2148437 0.2617188), wk = 0.0028490 k( 253) = ( 0.2656250 0.2031250 0.2656250), wk = 0.0028490 k( 254) = ( 0.2695312 0.1914062 0.2695312), wk = 0.0028490 k( 255) = ( 0.2734375 0.1796875 0.2734375), wk = 0.0028490 k( 256) = ( 0.2773438 0.1679688 0.2773438), wk = 0.0028490 k( 257) = ( 0.2812500 0.1562500 0.2812500), wk = 0.0028490 k( 258) = ( 0.2851562 0.1445312 0.2851562), wk = 0.0028490 k( 259) = ( 0.2890625 0.1328125 0.2890625), wk = 0.0028490 k( 260) = ( 0.2929688 0.1210938 0.2929688), wk = 0.0028490 k( 261) = ( 0.2968750 0.1093750 0.2968750), wk = 0.0028490 k( 262) = ( 0.3007812 0.0976563 0.3007813), wk = 0.0028490 k( 263) = ( 0.3046875 0.0859375 0.3046875), wk = 0.0028490 k( 264) = ( 0.3085938 0.0742188 0.3085938), wk = 0.0028490 k( 265) = ( 0.3125000 0.0625000 0.3125000), wk = 0.0028490 k( 266) = ( 0.3164062 0.0507812 0.3164063), wk = 0.0028490 k( 267) = ( 0.3203125 0.0390625 0.3203125), wk = 0.0028490 k( 268) = ( 0.3242188 0.0273438 0.3242188), wk = 0.0028490 k( 269) = ( 0.3281250 0.0156250 0.3281250), wk = 0.0028490 k( 270) = ( 0.3320312 0.0039063 0.3320313), wk = 0.0028490 k( 271) = ( 0.3359375 -0.0078125 0.3359375), wk = 0.0028490 k( 272) = ( 0.3398438 -0.0195312 0.3398438), wk = 0.0028490 k( 273) = ( 0.3437500 -0.0312500 0.3437500), wk = 0.0028490 k( 274) = ( 0.3476562 -0.0429687 0.3476562), wk = 0.0028490 k( 275) = ( 0.3515625 -0.0546875 0.3515625), wk = 0.0028490 k( 276) = ( 0.3554688 -0.0664062 0.3554688), wk = 0.0028490 k( 277) = ( 0.3593750 -0.0781250 0.3593750), wk = 0.0028490 k( 278) = ( 0.3632812 -0.0898437 0.3632812), wk = 0.0028490 k( 279) = ( 0.3671875 -0.1015625 0.3671875), wk = 0.0028490 k( 280) = ( 0.3710938 -0.1132812 0.3710938), wk = 0.0028490 k( 281) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0028490 k( 282) = ( 0.3789062 -0.1367187 0.3789062), wk = 0.0028490 k( 283) = ( 0.3828125 -0.1484375 0.3828125), wk = 0.0028490 k( 284) = ( 0.3867188 -0.1601562 0.3867188), wk = 0.0028490 k( 285) = ( 0.3906250 -0.1718750 0.3906250), wk = 0.0028490 k( 286) = ( 0.3945312 -0.1835937 0.3945312), wk = 0.0028490 k( 287) = ( 0.3984375 -0.1953125 0.3984375), wk = 0.0028490 k( 288) = ( 0.4023438 -0.2070312 0.4023438), wk = 0.0028490 k( 289) = ( 0.4062500 -0.2187500 0.4062500), wk = 0.0028490 k( 290) = ( 0.4101562 -0.2304687 0.4101562), wk = 0.0028490 k( 291) = ( 0.4140625 -0.2421875 0.4140625), wk = 0.0028490 k( 292) = ( 0.4179688 -0.2539062 0.4179688), wk = 0.0028490 k( 293) = ( 0.4218750 -0.2656250 0.4218750), wk = 0.0028490 k( 294) = ( 0.4257812 -0.2773438 0.4257812), wk = 0.0028490 k( 295) = ( 0.4296875 -0.2890625 0.4296875), wk = 0.0028490 k( 296) = ( 0.4335938 -0.3007812 0.4335938), wk = 0.0028490 k( 297) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0028490 k( 298) = ( 0.4414062 -0.3242187 0.4414062), wk = 0.0028490 k( 299) = ( 0.4453125 -0.3359375 0.4453125), wk = 0.0028490 k( 300) = ( 0.4492188 -0.3476562 0.4492188), wk = 0.0028490 k( 301) = ( 0.4531250 -0.3593750 0.4531250), wk = 0.0028490 k( 302) = ( 0.4570312 -0.3710938 0.4570312), wk = 0.0028490 k( 303) = ( 0.4609375 -0.3828125 0.4609375), wk = 0.0028490 k( 304) = ( 0.4648438 -0.3945312 0.4648438), wk = 0.0028490 k( 305) = ( 0.4687500 -0.4062500 0.4687500), wk = 0.0028490 k( 306) = ( 0.4726562 -0.4179688 0.4726562), wk = 0.0028490 k( 307) = ( 0.4765625 -0.4296875 0.4765625), wk = 0.0028490 k( 308) = ( 0.4804688 -0.4414062 0.4804687), wk = 0.0028490 k( 309) = ( 0.4843750 -0.4531250 0.4843750), wk = 0.0028490 k( 310) = ( 0.4882812 -0.4648438 0.4882812), wk = 0.0028490 k( 311) = ( 0.4921875 -0.4765625 0.4921875), wk = 0.0028490 k( 312) = ( 0.4960938 -0.4882812 0.4960938), wk = 0.0028490 k( 313) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0028490 k( 314) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028490 k( 315) = ( 0.2432432 0.2432432 0.2567568), wk = 0.0028490 k( 316) = ( 0.2364865 0.2364865 0.2635135), wk = 0.0028490 k( 317) = ( 0.2297297 0.2297297 0.2702703), wk = 0.0028490 k( 318) = ( 0.2229730 0.2229730 0.2770270), wk = 0.0028490 k( 319) = ( 0.2162162 0.2162162 0.2837838), wk = 0.0028490 k( 320) = ( 0.2094595 0.2094595 0.2905405), wk = 0.0028490 k( 321) = ( 0.2027027 0.2027027 0.2972973), wk = 0.0028490 k( 322) = ( 0.1959460 0.1959460 0.3040541), wk = 0.0028490 k( 323) = ( 0.1891892 0.1891892 0.3108108), wk = 0.0028490 k( 324) = ( 0.1824324 0.1824324 0.3175676), wk = 0.0028490 k( 325) = ( 0.1756757 0.1756757 0.3243243), wk = 0.0028490 k( 326) = ( 0.1689189 0.1689189 0.3310811), wk = 0.0028490 k( 327) = ( 0.1621622 0.1621622 0.3378378), wk = 0.0028490 k( 328) = ( 0.1554054 0.1554054 0.3445946), wk = 0.0028490 k( 329) = ( 0.1486486 0.1486486 0.3513514), wk = 0.0028490 k( 330) = ( 0.1418919 0.1418919 0.3581081), wk = 0.0028490 k( 331) = ( 0.1351351 0.1351351 0.3648649), wk = 0.0028490 k( 332) = ( 0.1283784 0.1283784 0.3716216), wk = 0.0028490 k( 333) = ( 0.1216216 0.1216216 0.3783784), wk = 0.0028490 k( 334) = ( 0.1148649 0.1148649 0.3851351), wk = 0.0028490 k( 335) = ( 0.1081081 0.1081081 0.3918919), wk = 0.0028490 k( 336) = ( 0.1013514 0.1013514 0.3986487), wk = 0.0028490 k( 337) = ( 0.0945946 0.0945946 0.4054054), wk = 0.0028490 k( 338) = ( 0.0878378 0.0878378 0.4121622), wk = 0.0028490 k( 339) = ( 0.0810811 0.0810811 0.4189189), wk = 0.0028490 k( 340) = ( 0.0743243 0.0743243 0.4256757), wk = 0.0028490 k( 341) = ( 0.0675676 0.0675676 0.4324324), wk = 0.0028490 k( 342) = ( 0.0608108 0.0608108 0.4391892), wk = 0.0028490 k( 343) = ( 0.0540540 0.0540540 0.4459459), wk = 0.0028490 k( 344) = ( 0.0472973 0.0472973 0.4527027), wk = 0.0028490 k( 345) = ( 0.0405405 0.0405405 0.4594595), wk = 0.0028490 k( 346) = ( 0.0337838 0.0337838 0.4662162), wk = 0.0028490 k( 347) = ( 0.0270270 0.0270270 0.4729730), wk = 0.0028490 k( 348) = ( 0.0202703 0.0202703 0.4797297), wk = 0.0028490 k( 349) = ( 0.0135135 0.0135135 0.4864865), wk = 0.0028490 k( 350) = ( 0.0067568 0.0067568 0.4932432), wk = 0.0028490 k( 351) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 Dense grid: 25939 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10889 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 66, 28) NL pseudopotentials 0.03 Mb ( 33, 64) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 542) G-vector shells 0.00 Mb ( 161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 66, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 64, 2, 28) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : ./HC.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 38.2 secs Computing kpt #: 2 total cpu time spent up to now is 38.5 secs Computing kpt #: 3 total cpu time spent up to now is 38.8 secs Computing kpt #: 4 total cpu time spent up to now is 39.1 secs Computing kpt #: 5 total cpu time spent up to now is 39.3 secs Computing kpt #: 6 total cpu time spent up to now is 39.6 secs Computing kpt #: 7 total cpu time spent up to now is 39.8 secs Computing kpt #: 8 total cpu time spent up to now is 40.1 secs Computing kpt #: 9 total cpu time spent up to now is 40.3 secs Computing kpt #: 10 total cpu time spent up to now is 40.5 secs Computing kpt #: 11 total cpu time spent up to now is 40.8 secs Computing kpt #: 12 total cpu time spent up to now is 41.1 secs Computing kpt #: 13 total cpu time spent up to now is 41.3 secs Computing kpt #: 14 total cpu time spent up to now is 41.6 secs Computing kpt #: 15 total cpu time spent up to now is 41.8 secs Computing kpt #: 16 total cpu time spent up to now is 42.1 secs Computing kpt #: 17 total cpu time spent up to now is 42.4 secs Computing kpt #: 18 total cpu time spent up to now is 42.6 secs Computing kpt #: 19 total cpu time spent up to now is 42.9 secs Computing kpt #: 20 total cpu time spent up to now is 43.2 secs Computing kpt #: 21 total cpu time spent up to now is 43.5 secs Computing kpt #: 22 total cpu time spent up to now is 43.8 secs Computing kpt #: 23 total cpu time spent up to now is 44.2 secs Computing kpt #: 24 total cpu time spent up to now is 44.5 secs Computing kpt #: 25 total cpu time spent up to now is 44.8 secs Computing kpt #: 26 total cpu time spent up to now is 45.1 secs Computing kpt #: 27 total cpu time spent up to now is 45.4 secs Computing kpt #: 28 total cpu time spent up to now is 45.7 secs Computing kpt #: 29 total cpu time spent up to now is 46.1 secs Computing kpt #: 30 total cpu time spent up to now is 46.4 secs Computing kpt #: 31 total cpu time spent up to now is 46.7 secs Computing kpt #: 32 total cpu time spent up to now is 47.0 secs Computing kpt #: 33 total cpu time spent up to now is 47.3 secs Computing kpt #: 34 total cpu time spent up to now is 47.6 secs Computing kpt #: 35 total cpu time spent up to now is 47.9 secs Computing kpt #: 36 total cpu time spent up to now is 48.2 secs Computing kpt #: 37 total cpu time spent up to now is 48.4 secs Computing kpt #: 38 total cpu time spent up to now is 48.8 secs Computing kpt #: 39 total cpu time spent up to now is 49.1 secs Computing kpt #: 40 total cpu time spent up to now is 49.4 secs Computing kpt #: 41 total cpu time spent up to now is 49.8 secs Computing kpt #: 42 total cpu time spent up to now is 50.3 secs Computing kpt #: 43 total cpu time spent up to now is 50.7 secs Computing kpt #: 44 total cpu time spent up to now is 51.1 secs Computing kpt #: 45 total cpu time spent up to now is 51.7 secs Computing kpt #: 46 total cpu time spent up to now is 52.2 secs Computing kpt #: 47 total cpu time spent up to now is 52.7 secs Computing kpt #: 48 total cpu time spent up to now is 53.2 secs Computing kpt #: 49 total cpu time spent up to now is 53.6 secs Computing kpt #: 50 total cpu time spent up to now is 54.1 secs Computing kpt #: 51 total cpu time spent up to now is 54.6 secs Computing kpt #: 52 total cpu time spent up to now is 55.0 secs Computing kpt #: 53 total cpu time spent up to now is 55.4 secs Computing kpt #: 54 total cpu time spent up to now is 55.8 secs Computing kpt #: 55 total cpu time spent up to now is 56.2 secs Computing kpt #: 56 total cpu time spent up to now is 56.5 secs Computing kpt #: 57 total cpu time spent up to now is 57.0 secs Computing kpt #: 58 total cpu time spent up to now is 57.4 secs Computing kpt #: 59 total cpu time spent up to now is 57.7 secs Computing kpt #: 60 total cpu time spent up to now is 58.1 secs Computing kpt #: 61 total cpu time spent up to now is 58.4 secs Computing kpt #: 62 total cpu time spent up to now is 58.7 secs Computing kpt #: 63 total cpu time spent up to now is 59.0 secs Computing kpt #: 64 total cpu time spent up to now is 59.3 secs Computing kpt #: 65 total cpu time spent up to now is 59.5 secs Computing kpt #: 66 total cpu time spent up to now is 59.8 secs Computing kpt #: 67 total cpu time spent up to now is 60.1 secs Computing kpt #: 68 total cpu time spent up to now is 60.4 secs Computing kpt #: 69 total cpu time spent up to now is 60.6 secs Computing kpt #: 70 total cpu time spent up to now is 60.9 secs Computing kpt #: 71 total cpu time spent up to now is 61.1 secs Computing kpt #: 72 total cpu time spent up to now is 61.5 secs Computing kpt #: 73 total cpu time spent up to now is 61.8 secs Computing kpt #: 74 total cpu time spent up to now is 62.1 secs Computing kpt #: 75 total cpu time spent up to now is 62.4 secs Computing kpt #: 76 total cpu time spent up to now is 62.7 secs Computing kpt #: 77 total cpu time spent up to now is 63.0 secs Computing kpt #: 78 total cpu time spent up to now is 63.3 secs Computing kpt #: 79 total cpu time spent up to now is 63.6 secs Computing kpt #: 80 total cpu time spent up to now is 64.0 secs Computing kpt #: 81 total cpu time spent up to now is 64.3 secs Computing kpt #: 82 total cpu time spent up to now is 64.5 secs Computing kpt #: 83 total cpu time spent up to now is 64.8 secs Computing kpt #: 84 total cpu time spent up to now is 65.1 secs Computing kpt #: 85 total cpu time spent up to now is 65.4 secs Computing kpt #: 86 total cpu time spent up to now is 65.6 secs Computing kpt #: 87 total cpu time spent up to now is 65.9 secs Computing kpt #: 88 total cpu time spent up to now is 66.2 secs Computing kpt #: 89 total cpu time spent up to now is 66.5 secs Computing kpt #: 90 total cpu time spent up to now is 66.8 secs Computing kpt #: 91 total cpu time spent up to now is 67.1 secs Computing kpt #: 92 total cpu time spent up to now is 67.5 secs Computing kpt #: 93 total cpu time spent up to now is 67.9 secs Computing kpt #: 94 total cpu time spent up to now is 68.2 secs Computing kpt #: 95 total cpu time spent up to now is 68.6 secs Computing kpt #: 96 total cpu time spent up to now is 69.1 secs Computing kpt #: 97 total cpu time spent up to now is 69.5 secs Computing kpt #: 98 total cpu time spent up to now is 70.0 secs Computing kpt #: 99 total cpu time spent up to now is 70.5 secs Computing kpt #: 100 total cpu time spent up to now is 70.9 secs Computing kpt #: 101 total cpu time spent up to now is 71.3 secs Computing kpt #: 102 total cpu time spent up to now is 71.8 secs Computing kpt #: 103 total cpu time spent up to now is 72.2 secs Computing kpt #: 104 total cpu time spent up to now is 72.6 secs Computing kpt #: 105 total cpu time spent up to now is 73.0 secs Computing kpt #: 106 total cpu time spent up to now is 73.5 secs Computing kpt #: 107 total cpu time spent up to now is 73.9 secs Computing kpt #: 108 total cpu time spent up to now is 74.4 secs Computing kpt #: 109 total cpu time spent up to now is 74.8 secs Computing kpt #: 110 total cpu time spent up to now is 75.2 secs Computing kpt #: 111 total cpu time spent up to now is 75.7 secs Computing kpt #: 112 total cpu time spent up to now is 76.0 secs Computing kpt #: 113 total cpu time spent up to now is 76.4 secs Computing kpt #: 114 total cpu time spent up to now is 76.8 secs Computing kpt #: 115 total cpu time spent up to now is 77.1 secs Computing kpt #: 116 total cpu time spent up to now is 77.5 secs Computing kpt #: 117 total cpu time spent up to now is 77.8 secs Computing kpt #: 118 total cpu time spent up to now is 78.2 secs Computing kpt #: 119 total cpu time spent up to now is 78.6 secs Computing kpt #: 120 total cpu time spent up to now is 78.9 secs Computing kpt #: 121 total cpu time spent up to now is 79.2 secs Computing kpt #: 122 total cpu time spent up to now is 79.6 secs Computing kpt #: 123 total cpu time spent up to now is 79.9 secs Computing kpt #: 124 total cpu time spent up to now is 80.3 secs Computing kpt #: 125 total cpu time spent up to now is 80.6 secs Computing kpt #: 126 total cpu time spent up to now is 81.0 secs Computing kpt #: 127 total cpu time spent up to now is 81.4 secs Computing kpt #: 128 total cpu time spent up to now is 81.7 secs Computing kpt #: 129 total cpu time spent up to now is 82.1 secs Computing kpt #: 130 total cpu time spent up to now is 82.4 secs Computing kpt #: 131 total cpu time spent up to now is 82.7 secs Computing kpt #: 132 total cpu time spent up to now is 83.1 secs Computing kpt #: 133 total cpu time spent up to now is 83.4 secs Computing kpt #: 134 total cpu time spent up to now is 83.9 secs Computing kpt #: 135 total cpu time spent up to now is 84.2 secs Computing kpt #: 136 total cpu time spent up to now is 84.6 secs Computing kpt #: 137 total cpu time spent up to now is 84.9 secs Computing kpt #: 138 total cpu time spent up to now is 85.4 secs Computing kpt #: 139 total cpu time spent up to now is 85.8 secs Computing kpt #: 140 total cpu time spent up to now is 86.2 secs Computing kpt #: 141 total cpu time spent up to now is 86.5 secs Computing kpt #: 142 total cpu time spent up to now is 87.0 secs Computing kpt #: 143 total cpu time spent up to now is 87.3 secs Computing kpt #: 144 total cpu time spent up to now is 87.7 secs Computing kpt #: 145 total cpu time spent up to now is 88.1 secs Computing kpt #: 146 total cpu time spent up to now is 88.4 secs Computing kpt #: 147 total cpu time spent up to now is 88.9 secs Computing kpt #: 148 total cpu time spent up to now is 89.2 secs Computing kpt #: 149 total cpu time spent up to now is 89.6 secs Computing kpt #: 150 total cpu time spent up to now is 90.0 secs Computing kpt #: 151 total cpu time spent up to now is 90.4 secs Computing kpt #: 152 total cpu time spent up to now is 91.0 secs Computing kpt #: 153 total cpu time spent up to now is 91.4 secs Computing kpt #: 154 total cpu time spent up to now is 91.8 secs Computing kpt #: 155 total cpu time spent up to now is 92.2 secs Computing kpt #: 156 total cpu time spent up to now is 92.5 secs Computing kpt #: 157 total cpu time spent up to now is 93.0 secs Computing kpt #: 158 total cpu time spent up to now is 93.3 secs Computing kpt #: 159 total cpu time spent up to now is 93.6 secs Computing kpt #: 160 total cpu time spent up to now is 93.9 secs Computing kpt #: 161 total cpu time spent up to now is 94.1 secs Computing kpt #: 162 total cpu time spent up to now is 94.5 secs Computing kpt #: 163 total cpu time spent up to now is 94.8 secs Computing kpt #: 164 total cpu time spent up to now is 95.1 secs Computing kpt #: 165 total cpu time spent up to now is 95.3 secs Computing kpt #: 166 total cpu time spent up to now is 95.6 secs Computing kpt #: 167 total cpu time spent up to now is 95.8 secs Computing kpt #: 168 total cpu time spent up to now is 96.2 secs Computing kpt #: 169 total cpu time spent up to now is 96.5 secs Computing kpt #: 170 total cpu time spent up to now is 96.7 secs Computing kpt #: 171 total cpu time spent up to now is 97.0 secs Computing kpt #: 172 total cpu time spent up to now is 97.2 secs Computing kpt #: 173 total cpu time spent up to now is 97.5 secs Computing kpt #: 174 total cpu time spent up to now is 97.8 secs Computing kpt #: 175 total cpu time spent up to now is 98.1 secs Computing kpt #: 176 total cpu time spent up to now is 98.4 secs Computing kpt #: 177 total cpu time spent up to now is 98.6 secs Computing kpt #: 178 total cpu time spent up to now is 98.9 secs Computing kpt #: 179 total cpu time spent up to now is 99.2 secs Computing kpt #: 180 total cpu time spent up to now is 99.4 secs Computing kpt #: 181 total cpu time spent up to now is 99.7 secs Computing kpt #: 182 total cpu time spent up to now is 99.9 secs Computing kpt #: 183 total cpu time spent up to now is 100.1 secs Computing kpt #: 184 total cpu time spent up to now is 100.3 secs Computing kpt #: 185 total cpu time spent up to now is 100.5 secs Computing kpt #: 186 total cpu time spent up to now is 100.7 secs Computing kpt #: 187 total cpu time spent up to now is 101.0 secs Computing kpt #: 188 total cpu time spent up to now is 101.2 secs Computing kpt #: 189 total cpu time spent up to now is 101.4 secs Computing kpt #: 190 total cpu time spent up to now is 101.6 secs Computing kpt #: 191 total cpu time spent up to now is 101.9 secs Computing kpt #: 192 total cpu time spent up to now is 102.1 secs Computing kpt #: 193 total cpu time spent up to now is 102.3 secs Computing kpt #: 194 total cpu time spent up to now is 102.6 secs Computing kpt #: 195 total cpu time spent up to now is 102.8 secs Computing kpt #: 196 total cpu time spent up to now is 103.0 secs Computing kpt #: 197 total cpu time spent up to now is 103.3 secs Computing kpt #: 198 total cpu time spent up to now is 103.5 secs Computing kpt #: 199 total cpu time spent up to now is 103.8 secs Computing kpt #: 200 total cpu time spent up to now is 104.1 secs Computing kpt #: 201 total cpu time spent up to now is 104.4 secs Computing kpt #: 202 total cpu time spent up to now is 104.7 secs Computing kpt #: 203 total cpu time spent up to now is 105.0 secs Computing kpt #: 204 total cpu time spent up to now is 105.3 secs Computing kpt #: 205 total cpu time spent up to now is 105.6 secs Computing kpt #: 206 total cpu time spent up to now is 105.9 secs Computing kpt #: 207 total cpu time spent up to now is 106.1 secs Computing kpt #: 208 total cpu time spent up to now is 106.4 secs Computing kpt #: 209 total cpu time spent up to now is 106.7 secs Computing kpt #: 210 total cpu time spent up to now is 106.9 secs Computing kpt #: 211 total cpu time spent up to now is 107.2 secs Computing kpt #: 212 total cpu time spent up to now is 107.5 secs Computing kpt #: 213 total cpu time spent up to now is 107.7 secs Computing kpt #: 214 total cpu time spent up to now is 108.0 secs Computing kpt #: 215 total cpu time spent up to now is 108.3 secs Computing kpt #: 216 total cpu time spent up to now is 108.6 secs Computing kpt #: 217 total cpu time spent up to now is 108.9 secs Computing kpt #: 218 total cpu time spent up to now is 109.2 secs Computing kpt #: 219 total cpu time spent up to now is 109.7 secs Computing kpt #: 220 total cpu time spent up to now is 110.1 secs Computing kpt #: 221 total cpu time spent up to now is 110.6 secs Computing kpt #: 222 total cpu time spent up to now is 111.1 secs Computing kpt #: 223 total cpu time spent up to now is 111.7 secs Computing kpt #: 224 total cpu time spent up to now is 112.1 secs Computing kpt #: 225 total cpu time spent up to now is 112.6 secs Computing kpt #: 226 total cpu time spent up to now is 113.1 secs Computing kpt #: 227 total cpu time spent up to now is 113.5 secs Computing kpt #: 228 total cpu time spent up to now is 114.0 secs Computing kpt #: 229 total cpu time spent up to now is 114.4 secs Computing kpt #: 230 total cpu time spent up to now is 114.8 secs Computing kpt #: 231 total cpu time spent up to now is 115.2 secs Computing kpt #: 232 total cpu time spent up to now is 115.7 secs Computing kpt #: 233 total cpu time spent up to now is 116.1 secs Computing kpt #: 234 total cpu time spent up to now is 116.6 secs Computing kpt #: 235 total cpu time spent up to now is 117.0 secs Computing kpt #: 236 total cpu time spent up to now is 117.5 secs Computing kpt #: 237 total cpu time spent up to now is 118.0 secs Computing kpt #: 238 total cpu time spent up to now is 118.5 secs Computing kpt #: 239 total cpu time spent up to now is 118.8 secs Computing kpt #: 240 total cpu time spent up to now is 119.2 secs Computing kpt #: 241 total cpu time spent up to now is 119.6 secs Computing kpt #: 242 total cpu time spent up to now is 120.0 secs Computing kpt #: 243 total cpu time spent up to now is 120.4 secs Computing kpt #: 244 total cpu time spent up to now is 120.8 secs Computing kpt #: 245 total cpu time spent up to now is 121.1 secs Computing kpt #: 246 total cpu time spent up to now is 121.5 secs Computing kpt #: 247 total cpu time spent up to now is 121.9 secs Computing kpt #: 248 total cpu time spent up to now is 122.2 secs Computing kpt #: 249 total cpu time spent up to now is 122.6 secs Computing kpt #: 250 total cpu time spent up to now is 122.9 secs Computing kpt #: 251 total cpu time spent up to now is 123.3 secs Computing kpt #: 252 total cpu time spent up to now is 123.7 secs Computing kpt #: 253 total cpu time spent up to now is 124.0 secs Computing kpt #: 254 total cpu time spent up to now is 124.4 secs Computing kpt #: 255 total cpu time spent up to now is 124.8 secs Computing kpt #: 256 total cpu time spent up to now is 125.2 secs Computing kpt #: 257 total cpu time spent up to now is 125.6 secs Computing kpt #: 258 total cpu time spent up to now is 126.1 secs Computing kpt #: 259 total cpu time spent up to now is 126.6 secs Computing kpt #: 260 total cpu time spent up to now is 127.1 secs Computing kpt #: 261 total cpu time spent up to now is 127.7 secs Computing kpt #: 262 total cpu time spent up to now is 128.3 secs Computing kpt #: 263 total cpu time spent up to now is 129.0 secs Computing kpt #: 264 total cpu time spent up to now is 129.7 secs Computing kpt #: 265 total cpu time spent up to now is 130.4 secs Computing kpt #: 266 total cpu time spent up to now is 131.1 secs Computing kpt #: 267 total cpu time spent up to now is 131.7 secs Computing kpt #: 268 total cpu time spent up to now is 132.2 secs Computing kpt #: 269 total cpu time spent up to now is 132.8 secs Computing kpt #: 270 total cpu time spent up to now is 133.5 secs Computing kpt #: 271 total cpu time spent up to now is 134.2 secs Computing kpt #: 272 total cpu time spent up to now is 134.7 secs Computing kpt #: 273 total cpu time spent up to now is 135.3 secs Computing kpt #: 274 total cpu time spent up to now is 135.8 secs Computing kpt #: 275 total cpu time spent up to now is 136.4 secs Computing kpt #: 276 total cpu time spent up to now is 136.9 secs Computing kpt #: 277 total cpu time spent up to now is 137.4 secs Computing kpt #: 278 total cpu time spent up to now is 137.9 secs Computing kpt #: 279 total cpu time spent up to now is 138.4 secs Computing kpt #: 280 total cpu time spent up to now is 139.0 secs Computing kpt #: 281 total cpu time spent up to now is 139.5 secs Computing kpt #: 282 total cpu time spent up to now is 140.1 secs Computing kpt #: 283 total cpu time spent up to now is 140.6 secs Computing kpt #: 284 total cpu time spent up to now is 141.3 secs Computing kpt #: 285 total cpu time spent up to now is 141.8 secs Computing kpt #: 286 total cpu time spent up to now is 142.2 secs Computing kpt #: 287 total cpu time spent up to now is 142.7 secs Computing kpt #: 288 total cpu time spent up to now is 143.1 secs Computing kpt #: 289 total cpu time spent up to now is 143.5 secs Computing kpt #: 290 total cpu time spent up to now is 143.9 secs Computing kpt #: 291 total cpu time spent up to now is 144.2 secs Computing kpt #: 292 total cpu time spent up to now is 144.6 secs Computing kpt #: 293 total cpu time spent up to now is 144.9 secs Computing kpt #: 294 total cpu time spent up to now is 145.4 secs Computing kpt #: 295 total cpu time spent up to now is 145.7 secs Computing kpt #: 296 total cpu time spent up to now is 146.2 secs Computing kpt #: 297 total cpu time spent up to now is 146.6 secs Computing kpt #: 298 total cpu time spent up to now is 147.0 secs Computing kpt #: 299 total cpu time spent up to now is 147.4 secs Computing kpt #: 300 total cpu time spent up to now is 147.8 secs Computing kpt #: 301 total cpu time spent up to now is 148.1 secs Computing kpt #: 302 total cpu time spent up to now is 148.4 secs Computing kpt #: 303 total cpu time spent up to now is 148.7 secs Computing kpt #: 304 total cpu time spent up to now is 149.0 secs Computing kpt #: 305 total cpu time spent up to now is 149.3 secs Computing kpt #: 306 total cpu time spent up to now is 149.5 secs Computing kpt #: 307 total cpu time spent up to now is 149.8 secs Computing kpt #: 308 total cpu time spent up to now is 150.1 secs Computing kpt #: 309 total cpu time spent up to now is 150.4 secs Computing kpt #: 310 total cpu time spent up to now is 150.6 secs Computing kpt #: 311 total cpu time spent up to now is 150.9 secs Computing kpt #: 312 total cpu time spent up to now is 151.1 secs Computing kpt #: 313 total cpu time spent up to now is 151.5 secs Computing kpt #: 314 total cpu time spent up to now is 152.0 secs Computing kpt #: 315 total cpu time spent up to now is 152.3 secs Computing kpt #: 316 total cpu time spent up to now is 152.7 secs Computing kpt #: 317 total cpu time spent up to now is 153.1 secs Computing kpt #: 318 total cpu time spent up to now is 153.5 secs Computing kpt #: 319 total cpu time spent up to now is 153.8 secs Computing kpt #: 320 total cpu time spent up to now is 154.2 secs Computing kpt #: 321 total cpu time spent up to now is 154.6 secs Computing kpt #: 322 total cpu time spent up to now is 154.9 secs Computing kpt #: 323 total cpu time spent up to now is 155.3 secs Computing kpt #: 324 total cpu time spent up to now is 155.6 secs Computing kpt #: 325 total cpu time spent up to now is 155.9 secs Computing kpt #: 326 total cpu time spent up to now is 156.3 secs Computing kpt #: 327 total cpu time spent up to now is 156.6 secs Computing kpt #: 328 total cpu time spent up to now is 157.0 secs Computing kpt #: 329 total cpu time spent up to now is 157.3 secs Computing kpt #: 330 total cpu time spent up to now is 157.8 secs Computing kpt #: 331 total cpu time spent up to now is 158.2 secs Computing kpt #: 332 total cpu time spent up to now is 158.6 secs Computing kpt #: 333 total cpu time spent up to now is 159.0 secs Computing kpt #: 334 total cpu time spent up to now is 159.5 secs Computing kpt #: 335 total cpu time spent up to now is 159.9 secs Computing kpt #: 336 total cpu time spent up to now is 160.3 secs Computing kpt #: 337 total cpu time spent up to now is 160.7 secs Computing kpt #: 338 total cpu time spent up to now is 161.2 secs Computing kpt #: 339 total cpu time spent up to now is 161.6 secs Computing kpt #: 340 total cpu time spent up to now is 162.0 secs Computing kpt #: 341 total cpu time spent up to now is 162.3 secs Computing kpt #: 342 total cpu time spent up to now is 162.7 secs Computing kpt #: 343 total cpu time spent up to now is 163.1 secs Computing kpt #: 344 total cpu time spent up to now is 163.5 secs Computing kpt #: 345 total cpu time spent up to now is 163.8 secs Computing kpt #: 346 total cpu time spent up to now is 164.2 secs Computing kpt #: 347 total cpu time spent up to now is 164.5 secs Computing kpt #: 348 total cpu time spent up to now is 164.9 secs Computing kpt #: 349 total cpu time spent up to now is 165.3 secs Computing kpt #: 350 total cpu time spent up to now is 165.6 secs Computing kpt #: 351 total cpu time spent up to now is 166.0 secs ethr = 5.00E-11, avg # of iterations = 25.3 total cpu time spent up to now is 166.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1409 PWs) bands (ev): -11.0011 -11.0011 -1.6788 -1.6788 -1.6773 -1.6773 -1.6773 -1.6773 1.9955 1.9955 1.9955 1.9955 2.1673 2.1673 2.1687 2.1687 2.1687 2.1687 3.0599 3.0599 11.5760 11.5760 11.5799 11.5799 11.5799 11.5799 16.0819 16.0819 k = 0.0068-0.0048 0.0083 ( 1409 PWs) bands (ev): -11.0000 -11.0000 -1.7579 -1.7569 -1.6812 -1.6812 -1.6011 -1.6001 1.9739 1.9759 1.9974 1.9976 2.1601 2.1610 2.1778 2.1787 2.1816 2.1840 3.0672 3.0674 11.4859 11.4885 11.5818 11.5819 11.6742 11.6767 16.0801 16.0801 k = 0.0135-0.0096 0.0166 ( 1409 PWs) bands (ev): -10.9967 -10.9967 -1.8399 -1.8390 -1.6915 -1.6914 -1.5265 -1.5254 1.9244 1.9271 2.0031 2.0035 2.1518 2.1525 2.1933 2.1941 2.2123 2.2157 3.0890 3.0894 11.4003 11.4028 11.5917 11.5918 11.7765 11.7791 16.0745 16.0746 k = 0.0203-0.0143 0.0248 ( 1409 PWs) bands (ev): -10.9911 -10.9911 -1.9243 -1.9233 -1.7085 -1.7083 -1.4544 -1.4533 1.8611 1.8640 2.0126 2.0131 2.1410 2.1415 2.2160 2.2167 2.2464 2.2502 3.1241 3.1247 11.3203 11.3229 11.6081 11.6083 11.8841 11.8867 16.0653 16.0654 k = 0.0270-0.0191 0.0331 ( 1409 PWs) bands (ev): -10.9833 -10.9833 -2.0107 -2.0098 -1.7321 -1.7318 -1.3847 -1.3836 1.7903 1.7931 2.0257 2.0264 2.1268 2.1272 2.2465 2.2471 2.2793 2.2832 3.1709 3.1715 11.2462 11.2487 11.6310 11.6312 11.9969 11.9996 16.0523 16.0525 k = 0.0338-0.0239 0.0414 ( 1417 PWs) bands (ev): -10.9734 -10.9734 -2.0992 -2.0983 -1.7619 -1.7616 -1.3175 -1.3164 1.7145 1.7171 2.0423 2.0432 2.1090 2.1093 2.2847 2.2852 2.3098 2.3137 3.2274 3.2281 11.1779 11.1804 11.6604 11.6606 12.1148 12.1175 16.0355 16.0357 k = 0.0405-0.0287 0.0497 ( 1409 PWs) bands (ev): -10.9612 -10.9612 -2.1895 -2.1887 -1.7977 -1.7973 -1.2526 -1.2514 1.6352 1.6377 2.0620 2.0631 2.0877 2.0879 2.3306 2.3311 2.3383 2.3421 3.2918 3.2925 11.1156 11.1181 11.6961 11.6964 12.2376 12.2403 16.0148 16.0151 k = 0.0473-0.0334 0.0579 ( 1397 PWs) bands (ev): -10.9468 -10.9468 -2.2814 -2.2806 -1.8392 -1.8387 -1.1898 -1.1887 1.5533 1.5557 2.0626 2.0626 2.0851 2.0864 2.3653 2.3689 2.3840 2.3845 3.3623 3.3629 11.0592 11.0616 11.7381 11.7384 12.3652 12.3679 15.9902 15.9905 k = 0.0541-0.0382 0.0662 ( 1397 PWs) bands (ev): -10.9302 -10.9302 -2.3747 -2.3740 -1.8859 -1.8855 -1.1291 -1.1279 1.4696 1.4718 2.0343 2.0343 2.1106 2.1120 2.3915 2.3950 2.4442 2.4446 3.4371 3.4377 11.0087 11.0112 11.7862 11.7866 12.4973 12.5000 15.9616 15.9619 k = 0.0608-0.0430 0.0745 ( 1393 PWs) bands (ev): -10.9114 -10.9114 -2.4694 -2.4686 -1.9376 -1.9371 -1.0701 -1.0690 1.3846 1.3867 2.0025 2.0026 2.1387 2.1402 2.4175 2.4208 2.5109 2.5113 3.5151 3.5155 10.9643 10.9666 11.8402 11.8407 12.6338 12.6365 15.9290 15.9294 k = 0.0676-0.0478 0.0828 ( 1393 PWs) bands (ev): -10.8904 -10.8904 -2.5650 -2.5643 -1.9939 -1.9933 -1.0129 -1.0118 1.2986 1.3006 1.9675 1.9677 2.1690 2.1706 2.4438 2.4469 2.5837 2.5840 3.5950 3.5954 10.9258 10.9281 11.9001 11.9006 12.7745 12.7772 15.8925 15.8929 k = 0.0743-0.0526 0.0910 ( 1393 PWs) bands (ev): -10.8673 -10.8673 -2.6616 -2.6609 -2.0542 -2.0537 -0.9572 -0.9560 1.2121 1.2139 1.9295 1.9297 2.2011 2.2028 2.4707 2.4737 2.6620 2.6624 3.6760 3.6763 10.8932 10.8955 11.9657 11.9662 12.9192 12.9219 15.8521 15.8526 k = 0.0811-0.0573 0.0993 ( 1385 PWs) bands (ev): -10.8419 -10.8419 -2.7587 -2.7581 -2.1183 -2.1177 -0.9026 -0.9015 1.1252 1.1269 1.8886 1.8889 2.2349 2.2367 2.4986 2.5015 2.7455 2.7458 3.7572 3.7574 10.8666 10.8689 12.0367 12.0373 13.0677 13.0704 15.8082 15.8087 k = 0.0878-0.0621 0.1076 ( 1385 PWs) bands (ev): -10.8144 -10.8144 -2.8564 -2.8558 -2.1858 -2.1851 -0.8492 -0.8481 1.0381 1.0397 1.8451 1.8454 2.2700 2.2718 2.5276 2.5304 2.8336 2.8339 3.8377 3.8378 10.8459 10.8481 12.1130 12.1136 13.2198 13.2225 15.7610 15.7616 k = 0.0946-0.0669 0.1159 ( 1385 PWs) bands (ev): -10.7847 -10.7847 -2.9544 -2.9538 -2.2562 -2.2555 -0.7967 -0.7956 0.9510 0.9526 1.7991 1.7994 2.3062 2.3080 2.5581 2.5607 2.9258 2.9261 3.9170 3.9171 10.8310 10.8333 12.1944 12.1950 13.3752 13.3780 15.7110 15.7116 k = 0.1014-0.0717 0.1241 ( 1373 PWs) bands (ev): -10.7529 -10.7529 -3.0526 -3.0520 -2.3292 -2.3286 -0.7449 -0.7437 0.8641 0.8656 1.7508 1.7512 2.3431 2.3450 2.5901 2.5925 3.0217 3.0220 3.9946 3.9946 10.8220 10.8242 12.2806 12.2813 13.5338 13.5367 15.6588 15.6594 k = 0.1081-0.0764 0.1324 ( 1377 PWs) bands (ev): -10.7189 -10.7189 -3.1507 -3.1502 -2.4046 -2.4039 -0.6937 -0.6925 0.7774 0.7788 1.7005 1.7009 2.3806 2.3824 2.6237 2.6260 3.1208 3.1210 4.0695 4.0695 10.8187 10.8208 12.3714 12.3721 13.6953 13.6981 15.6050 15.6056 k = 0.1149-0.0812 0.1407 ( 1377 PWs) bands (ev): -10.6828 -10.6828 -3.2487 -3.2482 -2.4819 -2.4813 -0.6429 -0.6418 0.6911 0.6925 1.6484 1.6488 2.4182 2.4201 2.6591 2.6612 3.2227 3.2229 4.1414 4.1415 10.8211 10.8232 12.4665 12.4672 13.8593 13.8622 15.5505 15.5512 k = 0.1216-0.0860 0.1490 ( 1377 PWs) bands (ev): -10.6446 -10.6446 -3.3464 -3.3459 -2.5610 -2.5603 -0.5926 -0.5914 0.6053 0.6066 1.5947 1.5952 2.4559 2.4577 2.6962 2.6982 3.3269 3.3271 4.2099 4.2100 10.8291 10.8312 12.5656 12.5665 14.0257 14.0286 15.4964 15.4970 k = 0.1284-0.0908 0.1572 ( 1377 PWs) bands (ev): -10.6044 -10.6044 -3.4437 -3.4432 -2.6414 -2.6407 -0.5425 -0.5414 0.5200 0.5213 1.5397 1.5402 2.4933 2.4950 2.7353 2.7371 3.4330 3.4332 4.2744 4.2746 10.8427 10.8447 12.6686 12.6695 14.1942 14.1971 15.4435 15.4442 k = 0.1351-0.0956 0.1655 ( 1373 PWs) bands (ev): -10.5619 -10.5619 -3.5404 -3.5400 -2.7230 -2.7223 -0.4927 -0.4915 0.4354 0.4366 1.4838 1.4843 2.5301 2.5317 2.7762 2.7779 3.5407 3.5408 4.3346 4.3348 10.8617 10.8637 12.7751 12.7759 14.3645 14.3675 15.3932 15.3939 k = 0.1419-0.1003 0.1738 ( 1373 PWs) bands (ev): -10.5175 -10.5175 -3.6365 -3.6361 -2.8055 -2.8048 -0.4431 -0.4420 0.3515 0.3527 1.4271 1.4277 2.5662 2.5676 2.8191 2.8205 3.6495 3.6495 4.3901 4.3903 10.8861 10.8880 12.8847 12.8856 14.5362 14.5392 15.3464 15.3471 k = 0.1486-0.1051 0.1821 ( 1381 PWs) bands (ev): -10.4710 -10.4710 -3.7319 -3.7315 -2.8887 -2.8881 -0.3939 -0.3928 0.2684 0.2696 1.3701 1.3707 2.6011 2.6025 2.8637 2.8650 3.7590 3.7590 4.4404 4.4407 10.9157 10.9175 12.9971 12.9980 14.7091 14.7121 15.3045 15.3052 k = 0.1554-0.1099 0.1903 ( 1385 PWs) bands (ev): -10.4225 -10.4225 -3.8264 -3.8260 -2.9725 -2.9718 -0.3451 -0.3440 0.1862 0.1873 1.3130 1.3137 2.6348 2.6361 2.9102 2.9114 3.8690 3.8690 4.4855 4.4858 10.9505 10.9523 13.1120 13.1129 14.8827 14.8858 15.2686 15.2693 k = 0.1622-0.1147 0.1986 ( 1385 PWs) bands (ev): -10.3719 -10.3719 -3.9199 -3.9195 -3.0565 -3.0559 -0.2969 -0.2957 0.1049 0.1060 1.2565 1.2572 2.6669 2.6681 2.9585 2.9595 3.9789 3.9790 4.5252 4.5254 10.9904 10.9921 13.2290 13.2299 15.0568 15.0599 15.2398 15.2406 k = 0.1689-0.1194 0.2069 ( 1385 PWs) bands (ev): -10.3194 -10.3194 -4.0124 -4.0120 -3.1407 -3.1401 -0.2495 -0.2484 0.0246 0.0257 1.2009 1.2017 2.6970 2.6981 3.0085 3.0094 4.0886 4.0887 4.5593 4.5595 11.0352 11.0369 13.3476 13.3486 15.2193 15.2200 15.2308 15.2340 k = 0.1757-0.1242 0.2152 ( 1385 PWs) bands (ev): -10.2649 -10.2649 -4.1038 -4.1034 -3.2249 -3.2243 -0.2034 -0.2022 -0.0546 -0.0536 1.1469 1.1477 2.7248 2.7258 3.0601 3.0609 4.1978 4.1979 4.5879 4.5881 11.0848 11.0864 13.4675 13.4686 15.2080 15.2087 15.4044 15.4077 k = 0.1824-0.1290 0.2234 ( 1385 PWs) bands (ev): -10.2084 -10.2084 -4.1940 -4.1936 -3.3090 -3.3083 -0.1590 -0.1578 -0.1327 -0.1317 1.0952 1.0960 2.7499 2.7508 3.1133 3.1140 4.3060 4.3061 4.6112 4.6114 11.1391 11.1407 13.5883 13.5893 15.2068 15.2076 15.5771 15.5805 k = 0.1892-0.1338 0.2317 ( 1385 PWs) bands (ev): -10.1500 -10.1500 -4.2829 -4.2826 -3.3927 -3.3921 -0.2096 -0.2086 -0.1170 -0.1158 1.0466 1.0474 2.7718 2.7726 3.1679 3.1686 4.4130 4.4131 4.6295 4.6296 11.1980 11.1995 13.7095 13.7105 15.2165 15.2174 15.7484 15.7518 k = 0.1959-0.1386 0.2400 ( 1389 PWs) bands (ev): -10.0897 -10.0897 -4.3706 -4.3703 -3.4761 -3.4755 -0.2852 -0.2842 -0.0783 -0.0771 1.0022 1.0031 2.7899 2.7906 3.2240 3.2246 4.5184 4.5187 4.6431 4.6432 11.2613 11.2628 13.8307 13.8318 15.2378 15.2386 15.9177 15.9212 k = 0.2027-0.1433 0.2483 ( 1389 PWs) bands (ev): -10.0276 -10.0276 -4.4568 -4.4565 -3.5590 -3.5584 -0.3595 -0.3585 -0.0441 -0.0429 0.9634 0.9643 2.8036 2.8042 3.2814 3.2820 4.6220 4.6224 4.6528 4.6529 11.3289 11.3303 13.9517 13.9527 15.2711 15.2720 16.0844 16.0880 k = 0.2095-0.1481 0.2565 ( 1389 PWs) bands (ev): -9.9636 -9.9636 -4.5417 -4.5414 -3.6413 -3.6407 -0.4324 -0.4314 -0.0157 -0.0145 0.9317 0.9326 2.8123 2.8128 3.3401 3.3407 4.6589 4.6590 4.7240 4.7242 11.4005 11.4019 14.0721 14.0731 15.3166 15.3175 16.2479 16.2515 k = 0.2162-0.1529 0.2648 ( 1381 PWs) bands (ev): -9.8978 -9.8978 -4.6251 -4.6248 -3.7229 -3.7223 -0.5039 -0.5029 0.0055 0.0067 0.9087 0.9096 2.8151 2.8156 3.4001 3.4007 4.6628 4.6629 4.8233 4.8235 11.4761 11.4775 14.1918 14.1928 15.3743 15.3753 16.4073 16.4111 k = 0.2230-0.1577 0.2731 ( 1381 PWs) bands (ev): -9.8302 -9.8302 -4.7069 -4.7067 -3.8037 -3.8031 -0.5738 -0.5728 0.0180 0.0192 0.8958 0.8967 2.8115 2.8119 3.4613 3.4618 4.6649 4.6651 4.9200 4.9203 11.5555 11.5568 14.3109 14.3119 15.4440 15.4450 16.5619 16.5657 k = 0.2297-0.1624 0.2814 ( 1381 PWs) bands (ev): -9.7609 -9.7609 -4.7872 -4.7870 -3.8837 -3.8831 -0.6422 -0.6412 0.0209 0.0220 0.8942 0.8950 2.8005 2.8008 3.5235 3.5241 4.6665 4.6668 5.0139 5.0142 11.6384 11.6396 14.4294 14.4304 15.5249 15.5261 16.7106 16.7145 k = 0.2365-0.1672 0.2896 ( 1381 PWs) bands (ev): -9.6899 -9.6899 -4.8659 -4.8657 -3.9628 -3.9623 -0.7089 -0.7079 0.0140 0.0149 0.9042 0.9049 2.7816 2.7819 3.5868 3.5874 4.6683 4.6688 5.1048 5.1051 11.7246 11.7258 14.5477 14.5487 15.6165 15.6177 16.8525 16.8566 k = 0.2432-0.1720 0.2979 ( 1381 PWs) bands (ev): -9.6173 -9.6173 -4.9429 -4.9427 -4.0410 -4.0404 -0.7739 -0.7729 -0.0024 -0.0015 0.9254 0.9261 2.7542 2.7543 3.6511 3.6518 4.6715 4.6720 5.1923 5.1927 11.8139 11.8151 14.6661 14.6670 15.7176 15.7189 16.9865 16.9906 k = 0.2500-0.1768 0.3062 ( 1365 PWs) bands (ev): -9.5431 -9.5431 -5.0182 -5.0180 -4.1181 -4.1175 -0.8371 -0.8362 -0.0269 -0.0261 0.9568 0.9574 2.7177 2.7178 3.7164 3.7171 4.6767 4.6774 5.2764 5.2768 11.9062 11.9073 14.7850 14.7859 15.8272 15.8286 17.1113 17.1156 k = 0.2568-0.1816 0.3145 ( 1365 PWs) bands (ev): -9.4673 -9.4673 -5.0919 -5.0916 -4.1942 -4.1936 -0.8985 -0.8976 -0.0582 -0.0575 0.9969 0.9974 2.6721 2.6721 3.7825 3.7832 4.6846 4.6854 5.3567 5.3571 12.0011 12.0022 14.9045 14.9054 15.9440 15.9455 17.2256 17.2300 k = 0.2635-0.1863 0.3227 ( 1365 PWs) bands (ev): -9.3900 -9.3900 -5.1638 -5.1636 -4.2692 -4.2687 -0.9581 -0.9571 -0.0948 -0.0942 1.0444 1.0448 2.6170 2.6171 3.8494 3.8502 4.6958 4.6967 5.4331 5.4335 12.0984 12.0995 15.0249 15.0258 16.0671 16.0687 17.3283 17.3327 k = 0.2703-0.1911 0.3310 ( 1365 PWs) bands (ev): -9.3113 -9.3113 -5.2339 -5.2337 -4.3432 -4.3426 -1.0156 -1.0146 -0.1354 -0.1349 1.0980 1.0983 2.5528 2.5529 3.9169 3.9178 4.7104 4.7115 5.5053 5.5058 12.1979 12.1990 15.1461 15.1470 16.1951 16.1968 17.4181 17.4226 k = 0.2770-0.1959 0.3393 ( 1365 PWs) bands (ev): -9.2312 -9.2312 -5.3022 -5.3020 -4.4159 -4.4154 -1.0711 -1.0701 -0.1788 -0.1784 1.1566 1.1568 2.4797 2.4799 3.9851 3.9861 4.7286 4.7299 5.5732 5.5737 12.2993 12.3003 15.2679 15.2687 16.3271 16.3289 17.4943 17.4989 k = 0.2838-0.2007 0.3476 ( 1361 PWs) bands (ev): -9.1498 -9.1498 -5.3687 -5.3685 -4.4876 -4.4870 -1.1245 -1.1235 -0.2242 -0.2238 1.2193 1.2195 2.3983 2.3986 4.0538 4.0549 4.7504 4.7518 5.6367 5.6372 12.4023 12.4033 15.3897 15.3905 16.4620 16.4639 17.4701 17.4720 k = 0.2905-0.2054 0.3558 ( 1365 PWs) bands (ev): -9.0672 -9.0671 -5.4333 -5.4332 -4.5580 -4.5575 -1.1758 -1.1748 -0.2708 -0.2705 1.2854 1.2856 2.3090 2.3094 4.1230 4.1241 4.7757 4.7772 5.6956 5.6961 12.5067 12.5077 15.5108 15.5115 16.5987 16.6008 17.4215 17.4233 k = 0.2973-0.2102 0.3641 ( 1365 PWs) bands (ev): -8.9833 -8.9833 -5.4961 -5.4960 -4.6274 -4.6268 -1.2247 -1.2237 -0.3181 -0.3178 1.3544 1.3545 2.2127 2.2131 4.1924 4.1937 4.8041 4.8057 5.7497 5.7502 12.6122 12.6132 15.6298 15.6305 16.7361 16.7383 17.3738 17.3756 k = 0.3041-0.2150 0.3724 ( 1365 PWs) bands (ev): -8.8983 -8.8983 -5.5570 -5.5568 -4.6956 -4.6950 -1.2714 -1.2704 -0.3656 -0.3654 1.4258 1.4259 2.1099 2.1104 4.2621 4.2634 4.8354 4.8372 5.7989 5.7994 12.7186 12.7195 15.7452 15.7460 16.8725 16.8749 17.3285 17.3303 k = 0.3108-0.2198 0.3807 ( 1373 PWs) bands (ev): -8.8124 -8.8123 -5.6160 -5.6158 -4.7626 -4.7621 -1.3157 -1.3147 -0.4130 -0.4128 1.4992 1.4993 2.0015 2.0020 4.3319 4.3333 4.8692 4.8711 5.8432 5.8437 12.8255 12.8265 15.8550 15.8558 17.0040 17.0065 17.2891 17.2908 k = 0.3176-0.2246 0.3889 ( 1365 PWs) bands (ev): -8.7254 -8.7254 -5.6730 -5.6729 -4.8285 -4.8280 -1.3575 -1.3564 -0.4599 -0.4597 1.5744 1.5745 1.8881 1.8886 4.4016 4.4031 4.9052 4.9072 5.8824 5.8830 12.9329 12.9339 15.9569 15.9576 17.1137 17.1155 17.2732 17.2740 k = 0.3243-0.2293 0.3972 ( 1365 PWs) bands (ev): -8.6376 -8.6376 -5.7281 -5.7280 -4.8933 -4.8928 -1.3967 -1.3957 -0.5061 -0.5059 1.6511 1.6511 1.7704 1.7710 4.4712 4.4728 4.9430 4.9452 5.9166 5.9172 13.0405 13.0415 16.0477 16.0484 17.1439 17.1443 17.3369 17.3386 k = 0.3311-0.2341 0.4055 ( 1369 PWs) bands (ev): -8.5491 -8.5490 -5.7812 -5.7811 -4.9570 -4.9565 -1.4333 -1.4322 -0.5515 -0.5513 1.6492 1.6498 1.7290 1.7290 4.5404 4.5422 4.9823 4.9846 5.9457 5.9462 13.1481 13.1491 16.1246 16.1252 17.1186 17.1197 17.4551 17.4577 k = 0.3378-0.2389 0.4138 ( 1368 PWs) bands (ev): -8.4598 -8.4598 -5.8324 -5.8323 -5.0197 -5.0192 -1.4671 -1.4661 -0.5958 -0.5957 1.5250 1.5256 1.8078 1.8079 4.6092 4.6111 5.0227 5.0252 5.9697 5.9702 13.2555 13.2566 16.1848 16.1855 17.0835 17.0846 17.5832 17.5862 k = 0.3446-0.2437 0.4220 ( 1360 PWs) bands (ev): -8.3700 -8.3700 -5.8815 -5.8814 -5.0813 -5.0808 -1.4981 -1.4970 -0.6390 -0.6389 1.3985 1.3992 1.8875 1.8876 4.6775 4.6795 5.0640 5.0666 5.9886 5.9892 13.3627 13.3638 16.2268 16.2274 17.0451 17.0462 17.6441 17.6481 k = 0.3514-0.2484 0.4303 ( 1360 PWs) bands (ev): -8.2798 -8.2798 -5.9287 -5.9286 -5.1421 -5.1416 -1.5262 -1.5251 -0.6809 -0.6808 1.2702 1.2709 1.9678 1.9678 4.7449 4.7471 5.1057 5.1085 6.0026 6.0031 13.4695 13.4706 16.2503 16.2508 17.0033 17.0042 17.6225 17.6264 k = 0.3581-0.2532 0.4386 ( 1360 PWs) bands (ev): -8.1893 -8.1892 -5.9738 -5.9737 -5.2019 -5.2014 -1.5512 -1.5501 -0.7214 -0.7213 1.1407 1.1415 2.0484 2.0484 4.8114 4.8137 5.1477 5.1506 6.0117 6.0122 13.5759 13.5771 16.2569 16.2573 16.9564 16.9571 17.5961 17.6000 k = 0.3649-0.2580 0.4469 ( 1360 PWs) bands (ev): -8.0986 -8.0985 -6.0169 -6.0168 -5.2610 -5.2604 -1.5730 -1.5719 -0.7604 -0.7603 1.0105 1.0113 2.1291 2.1291 4.8768 4.8792 5.1897 5.1927 6.0160 6.0165 13.6819 13.6831 16.2492 16.2495 16.9032 16.9038 17.5645 17.5683 k = 0.3716-0.2628 0.4551 ( 1360 PWs) bands (ev): -8.0078 -8.0077 -6.0580 -6.0579 -5.3192 -5.3187 -1.5917 -1.5905 -0.7979 -0.7978 0.8801 0.8809 2.2098 2.2098 4.9409 4.9435 5.2313 5.2345 6.0157 6.0162 13.7875 13.7887 16.2302 16.2305 16.8435 16.8439 17.5271 17.5309 k = 0.3784-0.2676 0.4634 ( 1360 PWs) bands (ev): -7.9170 -7.9169 -6.0970 -6.0969 -5.3769 -5.3764 -1.6069 -1.6058 -0.8338 -0.8337 0.7499 0.7507 2.2901 2.2901 5.0035 5.0063 5.2724 5.2757 6.0111 6.0116 13.8927 13.8939 16.2030 16.2032 16.7779 16.7781 17.4835 17.4871 k = 0.3851-0.2723 0.4717 ( 1360 PWs) bands (ev): -7.8264 -7.8263 -6.1339 -6.1339 -5.4339 -5.4334 -1.6186 -1.6175 -0.8680 -0.8679 0.6203 0.6211 2.3699 2.3699 5.0645 5.0674 5.3126 5.3160 6.0024 6.0028 13.9976 13.9988 16.1701 16.1703 16.7077 16.7078 17.4330 17.4366 k = 0.3919-0.2771 0.4800 ( 1352 PWs) bands (ev): -7.7362 -7.7361 -6.1688 -6.1687 -5.4905 -5.4900 -1.6267 -1.6256 -0.9004 -0.9004 0.4918 0.4926 2.4488 2.4488 5.1236 5.1267 5.3518 5.3554 5.9899 5.9903 14.1023 14.1036 16.1335 16.1336 16.6344 16.6344 17.3756 17.3790 k = 0.3986-0.2819 0.4882 ( 1352 PWs) bands (ev): -7.6464 -7.6463 -6.2016 -6.2015 -5.5468 -5.5463 -1.6310 -1.6299 -0.9311 -0.9311 0.3647 0.3656 2.5266 2.5266 5.1806 5.1839 5.3897 5.3934 5.9739 5.9743 14.2068 14.2082 16.0949 16.0950 16.5593 16.5593 17.3111 17.3144 k = 0.4054-0.2867 0.4965 ( 1352 PWs) bands (ev): -7.5572 -7.5571 -6.2323 -6.2323 -5.6028 -5.6023 -1.6315 -1.6303 -0.9600 -0.9599 0.2395 0.2403 2.6028 2.6028 5.2354 5.2388 5.4260 5.4300 5.9548 5.9552 14.3114 14.3128 16.0556 16.0556 16.4838 16.4839 17.2397 17.2430 k = 0.4122-0.2914 0.5048 ( 1352 PWs) bands (ev): -7.4688 -7.4687 -6.2610 -6.2609 -5.6587 -5.6582 -1.6279 -1.6267 -0.9870 -0.9870 0.1163 0.1172 2.6773 2.6773 5.2877 5.2914 5.4607 5.4648 5.9331 5.9335 14.4161 14.4175 16.0165 16.0165 16.4091 16.4093 17.1619 17.1650 k = 0.4189-0.2962 0.5131 ( 1352 PWs) bands (ev): -7.3813 -7.3811 -6.2875 -6.2874 -5.7146 -5.7142 -1.6201 -1.6189 -1.0122 -1.0121 -0.0043 -0.0034 2.7494 2.7494 5.3374 5.3413 5.4934 5.4977 5.9093 5.9096 14.5210 14.5225 15.9785 15.9786 16.3362 16.3364 17.0781 17.0812 k = 0.4257-0.3010 0.5213 ( 1344 PWs) bands (ev): -7.2947 -7.2946 -6.3119 -6.3119 -5.7707 -5.7703 -1.6080 -1.6069 -1.0354 -1.0353 -0.1221 -0.1211 2.8190 2.8190 5.3843 5.3883 5.5241 5.5286 5.8838 5.8841 14.6263 14.6278 15.9425 15.9425 16.2660 16.2662 16.9891 16.9920 k = 0.4324-0.3058 0.5296 ( 1348 PWs) bands (ev): -7.2094 -7.2092 -6.3342 -6.3342 -5.8271 -5.8267 -1.5916 -1.5904 -1.0567 -1.0567 -0.2368 -0.2358 2.8853 2.8853 5.4281 5.4323 5.5524 5.5571 5.8572 5.8575 14.7320 14.7336 15.9087 15.9088 16.1989 16.1992 16.8953 16.8982 k = 0.4392-0.3106 0.5379 ( 1348 PWs) bands (ev): -7.1253 -7.1252 -6.3544 -6.3544 -5.8840 -5.8836 -1.5705 -1.5694 -1.0760 -1.0760 -0.3481 -0.3471 2.9479 2.9479 5.4687 5.4732 5.5782 5.5830 5.8302 5.8304 14.8383 14.8399 15.8780 15.8781 16.1357 16.1360 16.7976 16.8003 k = 0.4459-0.3153 0.5462 ( 1348 PWs) bands (ev): -7.0427 -7.0425 -6.3725 -6.3725 -5.9415 -5.9411 -1.5448 -1.5436 -1.0934 -1.0933 -0.4558 -0.4548 3.0063 3.0063 5.5060 5.5107 5.6014 5.6063 5.8033 5.8036 14.9451 14.9468 15.8506 15.8507 16.0768 16.0770 16.6965 16.6991 k = 0.4527-0.3201 0.5544 ( 1348 PWs) bands (ev): -6.9615 -6.9613 -6.3885 -6.3885 -5.9998 -5.9994 -1.5143 -1.5131 -1.1087 -1.1087 -0.5595 -0.5585 3.0599 3.0599 5.5399 5.5447 5.6216 5.6268 5.7774 5.7776 15.0527 15.0544 15.8270 15.8271 16.0225 16.0228 16.5926 16.5951 k = 0.4595-0.3249 0.5627 ( 1348 PWs) bands (ev): -6.8820 -6.8817 -6.4024 -6.4023 -6.0590 -6.0586 -1.4789 -1.4777 -1.1220 -1.1220 -0.6591 -0.6581 3.1080 3.1080 5.5701 5.5751 5.6389 5.6442 5.7530 5.7531 15.1608 15.1626 15.8075 15.8077 15.9733 15.9735 16.4864 16.4889 k = 0.4662-0.3297 0.5710 ( 1348 PWs) bands (ev): -6.8041 -6.8038 -6.4141 -6.4141 -6.1193 -6.1189 -1.4384 -1.4373 -1.1333 -1.1333 -0.7543 -0.7533 3.1501 3.1501 5.5966 5.6018 5.6530 5.6585 5.7309 5.7310 15.2696 15.2714 15.7925 15.7926 15.9292 15.9295 16.3785 16.3809 k = 0.4730-0.3344 0.5793 ( 1348 PWs) bands (ev): -6.7279 -6.7276 -6.4237 -6.4237 -6.1807 -6.1803 -1.3930 -1.3918 -1.1426 -1.1426 -0.8451 -0.8440 3.1856 3.1856 5.6193 5.6247 5.6637 5.6694 5.7118 5.7118 15.3790 15.3809 15.7822 15.7823 15.8906 15.8909 16.2694 16.2717 k = 0.4797-0.3392 0.5875 ( 1348 PWs) bands (ev): -6.6535 -6.6532 -6.4311 -6.4311 -6.2435 -6.2431 -1.3424 -1.3412 -1.1498 -1.1498 -0.9311 -0.9300 3.2138 3.2138 5.6381 5.6437 5.6708 5.6769 5.6962 5.6964 15.4889 15.4908 15.7768 15.7769 15.8576 15.8578 16.1594 16.1616 k = 0.4865-0.3440 0.5958 ( 1348 PWs) bands (ev): -6.5809 -6.5806 -6.4365 -6.4365 -6.3077 -6.3074 -1.2866 -1.2855 -1.1549 -1.1549 -1.0122 -1.0111 3.2343 3.2343 5.6529 5.6589 5.6738 5.6808 5.6848 5.6857 15.5989 15.6008 15.7765 15.7767 15.8302 15.8304 16.0491 16.0513 k = 0.4932-0.3488 0.6041 ( 1368 PWs) bands (ev): -6.5100 -6.5097 -6.4397 -6.4397 -6.3735 -6.3732 -1.2257 -1.2246 -1.1581 -1.1581 -1.0885 -1.0874 3.2467 3.2467 5.6634 5.6701 5.6722 5.6782 5.6803 5.6810 15.7077 15.7097 15.7816 15.7818 15.8083 15.8085 15.9400 15.9420 k = 0.5000-0.3536 0.6124 ( 1368 PWs) bands (ev): -6.4411 -6.4411 -6.4406 -6.4406 -6.4406 -6.4406 -1.1597 -1.1597 -1.1597 -1.1597 -1.1580 -1.1580 3.2509 3.2509 5.6691 5.6691 5.6775 5.6775 5.6775 5.6775 15.7920 15.7920 15.7924 15.7924 15.7924 15.7924 15.8574 15.8574 k = 0.5000-0.3536 0.6124 ( 1368 PWs) bands (ev): -6.4411 -6.4411 -6.4406 -6.4406 -6.4406 -6.4406 -1.1597 -1.1597 -1.1597 -1.1597 -1.1580 -1.1580 3.2509 3.2509 5.6691 5.6691 5.6775 5.6775 5.6775 5.6775 15.7920 15.7920 15.7924 15.7924 15.7924 15.7924 15.8574 15.8574 k = 0.4906-0.3469 0.6124 ( 1368 PWs) bands (ev): -6.5084 -6.5081 -6.4412 -6.4412 -6.3736 -6.3733 -1.2255 -1.2244 -1.1569 -1.1569 -1.0901 -1.0889 3.2468 3.2468 5.6641 5.6707 5.6721 5.6764 5.6798 5.6820 15.7108 15.7128 15.7803 15.7805 15.8068 15.8070 15.9396 15.9416 k = 0.4811-0.3402 0.6124 ( 1358 PWs) bands (ev): -6.5759 -6.5756 -6.4425 -6.4425 -6.3066 -6.3062 -1.2874 -1.2863 -1.1503 -1.1503 -1.0167 -1.0156 3.2346 3.2346 5.6564 5.6623 5.6737 5.6768 5.6825 5.6854 15.6079 15.6099 15.7706 15.7709 15.8245 15.8248 16.0509 16.0531 k = 0.4717-0.3335 0.6124 ( 1350 PWs) bands (ev): -6.6435 -6.6432 -6.4447 -6.4447 -6.2398 -6.2395 -1.3453 -1.3442 -1.1393 -1.1392 -0.9399 -0.9388 3.2144 3.2144 5.6456 5.6508 5.6754 5.6779 5.6853 5.6884 15.5066 15.5086 15.7628 15.7632 15.8457 15.8460 16.1661 16.1683 k = 0.4623-0.3269 0.6124 ( 1346 PWs) bands (ev): -6.7111 -6.7108 -6.4479 -6.4478 -6.1734 -6.1731 -1.3991 -1.3980 -1.1239 -1.1238 -0.8597 -0.8586 3.1863 3.1863 5.6316 5.6363 5.6767 5.6791 5.6885 5.6916 15.4083 15.4102 15.7564 15.7569 15.8705 15.8709 16.2837 16.2860 k = 0.4528-0.3202 0.6124 ( 1346 PWs) bands (ev): -6.7785 -6.7782 -6.4519 -6.4518 -6.1074 -6.1071 -1.4487 -1.4476 -1.1042 -1.1041 -0.7762 -0.7751 3.1505 3.1505 5.6143 5.6185 5.6774 5.6797 5.6927 5.6958 15.3132 15.3152 15.7511 15.7516 15.8990 15.8995 16.4033 16.4055 k = 0.4434-0.3135 0.6124 ( 1342 PWs) bands (ev): -6.8458 -6.8455 -6.4569 -6.4568 -6.0418 -6.0415 -1.4940 -1.4929 -1.0801 -1.0799 -0.6896 -0.6885 3.1074 3.1074 5.5934 5.5971 5.6776 5.6796 5.6981 5.7011 15.2216 15.2236 15.7464 15.7470 15.9313 15.9319 16.5243 16.5266 k = 0.4340-0.3069 0.6124 ( 1342 PWs) bands (ev): -6.9127 -6.9124 -6.4628 -6.4627 -5.9767 -5.9763 -1.5350 -1.5339 -1.0517 -1.0515 -0.6001 -0.5990 3.0573 3.0573 5.5687 5.5722 5.6772 5.6789 5.7044 5.7074 15.1337 15.1356 15.7422 15.7428 15.9672 15.9679 16.6464 16.6487 k = 0.4245-0.3002 0.6124 ( 1342 PWs) bands (ev): -6.9793 -6.9790 -6.4696 -6.4695 -5.9120 -5.9116 -1.5716 -1.5705 -1.0190 -1.0188 -0.5078 -0.5066 3.0004 3.0005 5.5403 5.5435 5.6764 5.6778 5.7117 5.7146 15.0493 15.0512 15.7381 15.7387 16.0064 16.0071 16.7691 16.7715 k = 0.4151-0.2935 0.6124 ( 1350 PWs) bands (ev): -7.0455 -7.0452 -6.4775 -6.4774 -5.8478 -5.8474 -1.6038 -1.6028 -0.9821 -0.9818 -0.4128 -0.4117 2.9372 2.9373 5.5080 5.5110 5.6751 5.6762 5.7198 5.7227 14.9686 14.9706 15.7339 15.7346 16.0484 16.0492 16.8921 16.8944 k = 0.4057-0.2868 0.6124 ( 1356 PWs) bands (ev): -7.1111 -7.1109 -6.4864 -6.4862 -5.7840 -5.7836 -1.6316 -1.6305 -0.9410 -0.9407 -0.3154 -0.3142 2.8682 2.8683 5.4718 5.4747 5.6736 5.6743 5.7285 5.7314 14.8916 14.8936 15.7294 15.7302 16.0927 16.0936 17.0147 17.0170 k = 0.3962-0.2802 0.6124 ( 1358 PWs) bands (ev): -7.1762 -7.1759 -6.4962 -6.4960 -5.7206 -5.7203 -1.6549 -1.6539 -0.8957 -0.8954 -0.2156 -0.2145 2.7937 2.7938 5.4317 5.4345 5.6716 5.6722 5.7378 5.7408 14.8183 14.8202 15.7244 15.7253 16.1388 16.1397 17.1364 17.1386 k = 0.3868-0.2735 0.6124 ( 1358 PWs) bands (ev): -7.2405 -7.2403 -6.5070 -6.5068 -5.6576 -5.6573 -1.6738 -1.6728 -0.8464 -0.8460 -0.1138 -0.1126 2.7142 2.7143 5.3877 5.3905 5.6693 5.6697 5.7476 5.7506 14.7485 14.7505 15.7188 15.7197 16.1856 16.1865 17.2564 17.2585 k = 0.3774-0.2668 0.6124 ( 1358 PWs) bands (ev): -7.3041 -7.3039 -6.5188 -6.5186 -5.5950 -5.5946 -1.6883 -1.6873 -0.7931 -0.7927 -0.0100 -0.0088 2.6302 2.6303 5.3400 5.3427 5.6666 5.6670 5.7578 5.7608 14.6823 14.6844 15.7122 15.7132 16.2323 16.2332 17.3739 17.3759 k = 0.3679-0.2602 0.6124 ( 1358 PWs) bands (ev): -7.3669 -7.3667 -6.5315 -6.5313 -5.5326 -5.5323 -1.6985 -1.6975 -0.7359 -0.7355 0.0954 0.0966 2.5421 2.5423 5.2886 5.2913 5.6634 5.6639 5.7683 5.7713 14.6195 14.6216 15.7045 15.7055 16.2776 16.2786 17.4877 17.4896 k = 0.3585-0.2535 0.6124 ( 1354 PWs) bands (ev): -7.4288 -7.4286 -6.5452 -6.5450 -5.4704 -5.4701 -1.7044 -1.7034 -0.6749 -0.6745 0.2023 0.2035 2.4505 2.4506 5.2336 5.2363 5.6598 5.6604 5.7789 5.7820 14.5600 14.5622 15.6955 15.6966 16.3204 16.3213 17.5965 17.5981 k = 0.3491-0.2468 0.6124 ( 1354 PWs) bands (ev): -7.4898 -7.4896 -6.5599 -6.5597 -5.4083 -5.4080 -1.7061 -1.7052 -0.6103 -0.6099 0.3103 0.3115 2.3558 2.3559 5.1752 5.1779 5.6557 5.6564 5.7897 5.7928 14.5037 14.5059 15.6849 15.6860 16.3590 16.3599 17.6982 17.6995 k = 0.3396-0.2401 0.6124 ( 1354 PWs) bands (ev): -7.5497 -7.5495 -6.5754 -6.5752 -5.3463 -5.3460 -1.7038 -1.7029 -0.5423 -0.5418 0.4191 0.4203 2.2586 2.2587 5.1135 5.1163 5.6511 5.6520 5.8004 5.8035 14.4504 14.4527 15.6726 15.6737 16.3918 16.3927 17.7900 17.7909 k = 0.3302-0.2335 0.6124 ( 1354 PWs) bands (ev): -7.6086 -7.6084 -6.5918 -6.5916 -5.2843 -5.2840 -1.6974 -1.6966 -0.4710 -0.4705 0.5281 0.5293 2.1597 2.1598 5.0489 5.0517 5.6459 5.6468 5.8110 5.8142 14.3999 14.4022 15.6581 15.6593 16.4170 16.4178 17.8680 17.8684 k = 0.3208-0.2268 0.6124 ( 1354 PWs) bands (ev): -7.6664 -7.6662 -6.6089 -6.6087 -5.2221 -5.2219 -1.6872 -1.6864 -0.3966 -0.3961 0.6367 0.6379 2.0599 2.0601 4.9815 4.9843 5.6399 5.6410 5.8214 5.8246 14.3520 14.3544 15.6413 15.6425 16.4329 16.4337 17.9266 17.9273 k = 0.3113-0.2201 0.6124 ( 1362 PWs) bands (ev): -7.7230 -7.7228 -6.6269 -6.6267 -5.1598 -5.1595 -1.6733 -1.6725 -0.3194 -0.3189 0.7438 0.7450 1.9606 1.9608 4.9117 4.9144 5.6332 5.6344 5.8314 5.8346 14.3065 14.3091 15.6218 15.6230 16.4377 16.4385 17.9598 17.9613 k = 0.3019-0.2135 0.6124 ( 1362 PWs) bands (ev): -7.7783 -7.7781 -6.6454 -6.6452 -5.0971 -5.0969 -1.6558 -1.6550 -0.2397 -0.2391 0.8476 0.8489 1.8637 1.8639 4.8396 4.8424 5.6256 5.6269 5.8410 5.8442 14.2632 14.2659 15.5994 15.6006 16.4304 16.4312 17.9645 17.9666 k = 0.2925-0.2068 0.6124 ( 1362 PWs) bands (ev): -7.8324 -7.8322 -6.6646 -6.6644 -5.0341 -5.0338 -1.6348 -1.6341 -0.1579 -0.1572 0.9449 0.9462 1.7728 1.7731 4.7658 4.7685 5.6171 5.6184 5.8501 5.8533 14.2219 14.2246 15.5736 15.5749 16.4104 16.4113 17.9429 17.9452 k = 0.2830-0.2001 0.6124 ( 1356 PWs) bands (ev): -7.8851 -7.8849 -6.6843 -6.6841 -4.9705 -4.9703 -1.6106 -1.6099 -0.0743 -0.0737 1.0292 1.0306 1.6946 1.6950 4.6905 4.6932 5.6075 5.6089 5.8585 5.8617 14.1823 14.1850 15.5442 15.5455 16.3781 16.3791 17.9027 17.9049 k = 0.2736-0.1935 0.6124 ( 1356 PWs) bands (ev): -7.9364 -7.9363 -6.7044 -6.7042 -4.9065 -4.9063 -1.5832 -1.5825 0.0103 0.0110 1.0881 1.0895 1.6418 1.6423 4.6140 4.6167 5.5966 5.5981 5.8660 5.8692 14.1440 14.1469 15.5108 15.5121 16.3349 16.3360 17.8513 17.8531 k = 0.2642-0.1868 0.6124 ( 1356 PWs) bands (ev): -7.9864 -7.9862 -6.7248 -6.7246 -4.8418 -4.8416 -1.5529 -1.5522 0.0952 0.0958 1.1051 1.1064 1.6318 1.6324 4.5369 4.5396 5.5845 5.5860 5.8726 5.8758 14.1069 14.1099 15.4731 15.4744 16.2826 16.2838 17.7928 17.7943 k = 0.2547-0.1801 0.6124 ( 1356 PWs) bands (ev): -8.0349 -8.0347 -6.7455 -6.7453 -4.7765 -4.7763 -1.5198 -1.5191 0.1789 0.1795 1.0755 1.0767 1.6701 1.6708 4.4597 4.4624 5.5708 5.5725 5.8781 5.8814 14.0707 14.0737 15.4309 15.4322 16.2237 16.2251 17.7296 17.7309 k = 0.2453-0.1734 0.6124 ( 1362 PWs) bands (ev): -8.0819 -8.0818 -6.7664 -6.7662 -4.7104 -4.7102 -1.4842 -1.4835 0.2592 0.2598 1.0153 1.0163 1.7428 1.7435 4.3828 4.3854 5.5556 5.5573 5.8824 5.8856 14.0350 14.0381 15.3840 15.3853 16.1607 16.1623 17.6630 17.6642 k = 0.2358-0.1668 0.6124 ( 1362 PWs) bands (ev): -8.1274 -8.1273 -6.7873 -6.7871 -4.6435 -4.6433 -1.4461 -1.4454 0.3317 0.3323 0.9442 0.9450 1.8340 1.8347 4.3068 4.3095 5.5387 5.5405 5.8854 5.8886 13.9996 14.0027 15.3325 15.3338 16.0959 16.0977 17.5943 17.5955 k = 0.2264-0.1601 0.6124 ( 1366 PWs) bands (ev): -8.1713 -8.1712 -6.8082 -6.8080 -4.5758 -4.5757 -1.4058 -1.4052 0.3876 0.3882 0.8800 0.8807 1.9342 1.9350 4.2325 4.2351 5.5199 5.5217 5.8869 5.8901 13.9643 13.9674 15.2768 15.2781 16.0312 16.0331 17.5246 17.5259 k = 0.2170-0.1534 0.6124 ( 1362 PWs) bands (ev): -8.2136 -8.2135 -6.8290 -6.8288 -4.5073 -4.5072 -1.3637 -1.3631 0.4108 0.4114 0.8429 0.8434 2.0388 2.0396 4.1604 4.1630 5.4991 5.5009 5.8868 5.8899 13.9287 13.9318 15.2174 15.2187 15.9680 15.9701 17.4549 17.4561 k = 0.2075-0.1468 0.6124 ( 1362 PWs) bands (ev): -8.2544 -8.2543 -6.8496 -6.8494 -4.4379 -4.4378 -1.3198 -1.3192 0.3872 0.3879 0.8488 0.8494 2.1451 2.1458 4.0915 4.0941 5.4761 5.4780 5.8849 5.8880 13.8926 13.8958 15.1551 15.1563 15.9072 15.9094 17.3859 17.3871 k = 0.1981-0.1401 0.6124 ( 1362 PWs) bands (ev): -8.2935 -8.2934 -6.8698 -6.8697 -4.3677 -4.3676 -1.2746 -1.2740 0.3239 0.3248 0.8914 0.8921 2.2516 2.2523 4.0266 4.0292 5.4508 5.4527 5.8812 5.8843 13.8558 13.8590 15.0909 15.0921 15.8493 15.8516 17.3182 17.3194 k = 0.1887-0.1334 0.6124 ( 1358 PWs) bands (ev): -8.3309 -8.3308 -6.8897 -6.8896 -4.2966 -4.2965 -1.2285 -1.2278 0.2387 0.2397 0.9535 0.9543 2.3571 2.3578 3.9669 3.9694 5.4231 5.4250 5.8755 5.8786 13.8184 13.8215 15.0259 15.0271 15.7945 15.7969 17.2523 17.2536 k = 0.1792-0.1267 0.6124 ( 1358 PWs) bands (ev): -8.3666 -8.3666 -6.9092 -6.9090 -4.2247 -4.2246 -1.1818 -1.1812 0.1434 0.1445 1.0231 1.0239 2.4608 2.4616 3.9135 3.9160 5.3927 5.3946 5.8678 5.8709 13.7800 13.7831 14.9611 14.9622 15.7429 15.7453 17.1887 17.1899 k = 0.1698-0.1201 0.6124 ( 1358 PWs) bands (ev): -8.4007 -8.4006 -6.9281 -6.9279 -4.1521 -4.1520 -1.1354 -1.1346 0.0442 0.0453 1.0939 1.0948 2.5621 2.5629 3.8677 3.8701 5.3596 5.3616 5.8580 5.8610 13.7409 13.7439 14.8975 14.8986 15.6942 15.6966 17.1276 17.1289 k = 0.1604-0.1134 0.6124 ( 1356 PWs) bands (ev): -8.4330 -8.4329 -6.9464 -6.9462 -4.0788 -4.0786 -1.0900 -1.0892 -0.0555 -0.0543 1.1624 1.1633 2.6603 2.6611 3.8308 3.8332 5.3236 5.3256 5.8461 5.8489 13.7012 13.7041 14.8359 14.8368 15.6484 15.6508 17.0694 17.0706 k = 0.1509-0.1067 0.6124 ( 1356 PWs) bands (ev): -8.4635 -8.4634 -6.9640 -6.9638 -4.0048 -4.0047 -1.0470 -1.0461 -0.1529 -0.1515 1.2262 1.2270 2.7549 2.7558 3.8041 3.8065 5.2846 5.2866 5.8319 5.8347 13.6610 13.6638 14.7769 14.7778 15.6054 15.6077 17.0141 17.0153 k = 0.1415-0.1001 0.6124 ( 1356 PWs) bands (ev): -8.4923 -8.4922 -6.9808 -6.9807 -3.9305 -3.9304 -1.0085 -1.0074 -0.2451 -0.2436 1.2833 1.2842 2.8456 2.8466 3.7887 3.7911 5.2425 5.2445 5.8155 5.8183 13.6207 13.6234 14.7209 14.7218 15.5650 15.5673 16.9620 16.9631 k = 0.1321-0.0934 0.6124 ( 1356 PWs) bands (ev): -8.5193 -8.5192 -6.9969 -6.9968 -3.8558 -3.8558 -0.9778 -0.9766 -0.3284 -0.3267 1.3324 1.3332 2.9325 2.9336 3.7854 3.7877 5.1973 5.1992 5.7971 5.7997 13.5807 13.5832 14.6683 14.6691 15.5273 15.5295 16.9130 16.9141 k = 0.1226-0.0867 0.6124 ( 1356 PWs) bands (ev): -8.5445 -8.5444 -7.0121 -7.0120 -3.7811 -3.7810 -0.9599 -0.9585 -0.3974 -0.3955 1.3724 1.3732 3.0158 3.0171 3.7943 3.7965 5.1488 5.1507 5.7766 5.7791 13.5414 13.5437 14.6191 14.6199 15.4922 15.4943 16.8674 16.8684 k = 0.1132-0.0800 0.6124 ( 1358 PWs) bands (ev): -8.5679 -8.5678 -7.0264 -7.0263 -3.7066 -3.7065 -0.9611 -0.9597 -0.4456 -0.4437 1.4028 1.4035 3.0965 3.0979 3.8146 3.8168 5.0970 5.0989 5.7542 5.7567 13.5032 13.5054 14.5735 14.5742 15.4597 15.4617 16.8251 16.8261 k = 0.1038-0.0734 0.6124 ( 1356 PWs) bands (ev): -8.5894 -8.5894 -7.0397 -7.0396 -3.6326 -3.6325 -0.9857 -0.9843 -0.4685 -0.4667 1.4233 1.4240 3.1756 3.1771 3.8450 3.8472 5.0421 5.0440 5.7302 5.7326 13.4667 13.4687 14.5313 14.5320 15.4298 15.4317 16.7863 16.7872 k = 0.0943-0.0667 0.6124 ( 1364 PWs) bands (ev): -8.6092 -8.6091 -7.0520 -7.0519 -3.5596 -3.5595 -1.0319 -1.0307 -0.4680 -0.4663 1.4345 1.4351 3.2542 3.2559 3.8832 3.8854 4.9840 4.9859 5.7048 5.7070 13.4321 13.4340 14.4927 14.4933 15.4026 15.4043 16.7507 16.7516 k = 0.0849-0.0600 0.6124 ( 1364 PWs) bands (ev): -8.6270 -8.6270 -7.0633 -7.0632 -3.4880 -3.4879 -1.0928 -1.0918 -0.4506 -0.4492 1.4374 1.4379 3.3335 3.3352 3.9269 3.9290 4.9230 4.9248 5.6784 5.6805 13.4001 13.4017 14.4575 14.4581 15.3781 15.3797 16.7186 16.7194 k = 0.0755-0.0534 0.6124 ( 1360 PWs) bands (ev): -8.6430 -8.6430 -7.0734 -7.0734 -3.4186 -3.4185 -1.1612 -1.1604 -0.4234 -0.4222 1.4332 1.4337 3.4141 3.4159 3.9734 3.9755 4.8594 4.8613 5.6516 5.6535 13.3707 13.3721 14.4257 14.4263 15.3562 15.3577 16.6899 16.6906 k = 0.0660-0.0467 0.6124 ( 1360 PWs) bands (ev): -8.6572 -8.6572 -7.0825 -7.0824 -3.3522 -3.3522 -1.2318 -1.2311 -0.3918 -0.3908 1.4236 1.4240 3.4962 3.4980 4.0200 4.0220 4.7938 4.7956 5.6248 5.6266 13.3444 13.3456 14.3975 14.3980 15.3370 15.3383 16.6646 16.6652 k = 0.0566-0.0400 0.6124 ( 1364 PWs) bands (ev): -8.6695 -8.6695 -7.0904 -7.0903 -3.2899 -3.2898 -1.3007 -1.3001 -0.3591 -0.3582 1.4104 1.4107 3.5795 3.5814 4.0640 4.0659 4.7270 4.7287 5.5988 5.6004 13.3213 13.3223 14.3727 14.3732 15.3205 15.3216 16.6426 16.6432 k = 0.0472-0.0334 0.6124 ( 1358 PWs) bands (ev): -8.6799 -8.6799 -7.0971 -7.0970 -3.2329 -3.2328 -1.3648 -1.3644 -0.3278 -0.3271 1.3953 1.3956 3.6635 3.6655 4.1026 4.1045 4.6604 4.6619 5.5744 5.5758 13.3015 13.3024 14.3516 14.3520 15.3066 15.3075 16.6241 16.6245 k = 0.0377-0.0267 0.6124 ( 1358 PWs) bands (ev): -8.6884 -8.6884 -7.1026 -7.1026 -3.1827 -3.1827 -1.4217 -1.4214 -0.2997 -0.2992 1.3801 1.3804 3.7472 3.7491 4.1325 4.1344 4.5962 4.5976 5.5525 5.5536 13.2853 13.2860 14.3341 14.3345 15.2953 15.2961 16.6089 16.6093 k = 0.0283-0.0200 0.6124 ( 1360 PWs) bands (ev): -8.6950 -8.6950 -7.1069 -7.1069 -3.1411 -3.1410 -1.4691 -1.4688 -0.2764 -0.2760 1.3664 1.3666 3.8288 3.8307 4.1496 4.1515 4.5383 4.5394 5.5341 5.5350 13.2727 13.2732 14.3204 14.3207 15.2866 15.2872 16.5971 16.5974 k = 0.0189-0.0133 0.6124 ( 1352 PWs) bands (ev): -8.6998 -8.6998 -7.1099 -7.1099 -3.1097 -3.1096 -1.5048 -1.5046 -0.2588 -0.2585 1.3556 1.3557 3.9055 3.9074 4.1498 4.1516 4.4922 4.4930 5.5202 5.5208 13.2637 13.2640 14.3106 14.3108 15.2805 15.2808 16.5887 16.5889 k = 0.0094-0.0067 0.6124 ( 1352 PWs) bands (ev): -8.7026 -8.7026 -7.1118 -7.1118 -3.0901 -3.0901 -1.5270 -1.5269 -0.2479 -0.2477 1.3487 1.3487 3.9705 3.9720 4.1330 4.1345 4.4633 4.4637 5.5116 5.5119 13.2583 13.2584 14.3047 14.3048 15.2768 15.2770 16.5837 16.5838 k = 0.0000 0.0000 0.6124 ( 1352 PWs) bands (ev): -8.7036 -8.7036 -7.1124 -7.1124 -3.0834 -3.0834 -1.5345 -1.5345 -0.2441 -0.2441 1.3463 1.3463 4.0023 4.0023 4.1188 4.1188 4.4538 4.4538 5.5087 5.5087 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5820 16.5820 k = 0.0000 0.0000 0.6124 ( 1352 PWs) bands (ev): -8.7036 -8.7036 -7.1124 -7.1124 -3.0834 -3.0834 -1.5345 -1.5345 -0.2441 -0.2441 1.3463 1.3463 4.0023 4.0023 4.1188 4.1188 4.4538 4.4538 5.5087 5.5087 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5820 16.5820 k = 0.0000 0.0000 0.6008 ( 1352 PWs) bands (ev): -8.7101 -8.7101 -7.1044 -7.1044 -3.0825 -3.0825 -1.5339 -1.5338 -0.2430 -0.2430 1.3464 1.3465 3.9994 3.9995 4.1179 4.1180 4.4529 4.4529 5.5077 5.5078 13.2490 13.2493 14.3029 14.3031 15.2747 15.2748 16.5854 16.5857 k = 0.0000 0.0000 0.5893 ( 1360 PWs) bands (ev): -8.7292 -8.7292 -7.0807 -7.0807 -3.0799 -3.0799 -1.5318 -1.5318 -0.2398 -0.2398 1.3469 1.3470 3.9907 3.9910 4.1152 4.1154 4.4501 4.4502 5.5049 5.5051 13.2271 13.2277 14.3033 14.3036 15.2722 15.2724 16.5952 16.5958 k = 0.0000 0.0000 0.5777 ( 1360 PWs) bands (ev): -8.7599 -8.7599 -7.0425 -7.0425 -3.0756 -3.0756 -1.5284 -1.5283 -0.2344 -0.2343 1.3477 1.3478 3.9767 3.9771 4.1107 4.1111 4.4452 4.4453 5.5003 5.5006 13.1918 13.1928 14.3028 14.3031 15.2693 15.2695 16.6094 16.6104 k = 0.0000 0.0000 0.5662 ( 1360 PWs) bands (ev): -8.8007 -8.8007 -6.9912 -6.9912 -3.0695 -3.0695 -1.5237 -1.5236 -0.2268 -0.2267 1.3488 1.3490 3.9576 3.9581 4.1045 4.1050 4.4380 4.4381 5.4939 5.4943 13.1446 13.1458 14.2999 14.3003 15.2672 15.2675 16.6251 16.6263 k = 0.0000 0.0000 0.5546 ( 1356 PWs) bands (ev): -8.8497 -8.8497 -6.9286 -6.9286 -3.0617 -3.0616 -1.5176 -1.5174 -0.2170 -0.2169 1.3502 1.3505 3.9338 3.9344 4.0966 4.0972 4.4280 4.4282 5.4857 5.4861 13.0871 13.0885 14.2932 14.2935 15.2673 15.2678 16.6382 16.6398 k = 0.0000 0.0000 0.5430 ( 1354 PWs) bands (ev): -8.9053 -8.9053 -6.8564 -6.8564 -3.0521 -3.0520 -1.5101 -1.5100 -0.2051 -0.2050 1.3520 1.3522 3.9059 3.9066 4.0869 4.0877 4.4148 4.4150 5.4757 5.4762 13.0208 13.0224 14.2812 14.2815 15.2710 15.2716 16.6446 16.6466 k = 0.0000 0.0000 0.5315 ( 1356 PWs) bands (ev): -8.9662 -8.9662 -6.7761 -6.7760 -3.0408 -3.0408 -1.5014 -1.5012 -0.1910 -0.1909 1.3540 1.3543 3.8742 3.8750 4.0755 4.0765 4.3981 4.3983 5.4639 5.4644 12.9473 12.9490 14.2633 14.2636 15.2788 15.2796 16.6411 16.6433 k = 0.0000 0.0000 0.5199 ( 1362 PWs) bands (ev): -9.0309 -9.0309 -6.6890 -6.6889 -3.0279 -3.0278 -1.4914 -1.4912 -0.1747 -0.1746 1.3563 1.3567 3.8393 3.8402 4.0625 4.0635 4.3776 4.3778 5.4502 5.4508 12.8680 12.8697 14.2391 14.2394 15.2908 15.2919 16.6258 16.6283 k = 0.0000 0.0000 0.5084 ( 1362 PWs) bands (ev): -9.0984 -9.0984 -6.5961 -6.5961 -3.0132 -3.0131 -1.4802 -1.4799 -0.1564 -0.1562 1.3589 1.3593 3.8016 3.8025 4.0477 4.0489 4.3530 4.3534 5.4346 5.4352 12.7839 12.7857 14.2089 14.2093 15.3066 15.3078 16.5995 16.6021 k = 0.0000 0.0000 0.4968 ( 1362 PWs) bands (ev): -9.1678 -9.1678 -6.4984 -6.4984 -2.9968 -2.9968 -1.4678 -1.4675 -0.1358 -0.1356 1.3618 1.3622 3.7614 3.7624 4.0313 4.0326 4.3243 4.3247 5.4170 5.4177 12.6962 12.6981 14.1733 14.1738 15.3248 15.3263 16.5646 16.5672 k = 0.0000 0.0000 0.4853 ( 1366 PWs) bands (ev): -9.2385 -9.2385 -6.3966 -6.3966 -2.9788 -2.9788 -1.4542 -1.4538 -0.1132 -0.1130 1.3649 1.3653 3.7191 3.7201 4.0131 4.0146 4.2914 4.2919 5.3973 5.3980 12.6057 12.6076 14.1331 14.1336 15.3438 15.3455 16.5251 16.5277 k = 0.0000 0.0000 0.4737 ( 1362 PWs) bands (ev): -9.3099 -9.3099 -6.2913 -6.2913 -2.9592 -2.9591 -1.4395 -1.4391 -0.0884 -0.0882 1.3682 1.3687 3.6750 3.6761 3.9933 3.9950 4.2544 4.2550 5.3755 5.3762 12.5132 12.5151 14.0888 14.0895 15.3612 15.3632 16.4855 16.4879 k = 0.0000 0.0000 0.4622 ( 1362 PWs) bands (ev): -9.3815 -9.3815 -6.1830 -6.1830 -2.9379 -2.9378 -1.4237 -1.4233 -0.0615 -0.0612 1.3718 1.3723 3.6293 3.6305 3.9718 3.9736 4.2132 4.2140 5.3513 5.3520 12.4194 12.4214 14.0414 14.0421 15.3746 15.3767 16.4504 16.4527 k = 0.0000 0.0000 0.4506 ( 1360 PWs) bands (ev): -9.4530 -9.4530 -6.0721 -6.0720 -2.9151 -2.9150 -1.4069 -1.4065 -0.0325 -0.0322 1.3755 1.3761 3.5824 3.5836 3.9485 3.9505 4.1683 4.1692 5.3247 5.3254 12.3249 12.3269 13.9912 13.9919 15.3812 15.3835 16.4244 16.4264 k = 0.0000 0.0000 0.4391 ( 1360 PWs) bands (ev): -9.5241 -9.5241 -5.9589 -5.9588 -2.8907 -2.8906 -1.3892 -1.3887 -0.0014 -0.0011 1.3795 1.3801 3.5345 3.5356 3.9232 3.9255 4.1198 4.1209 5.2955 5.2962 12.2302 12.2323 13.9385 13.9393 15.3786 15.3812 16.4112 16.4130 k = 0.0000 0.0000 0.4275 ( 1364 PWs) bands (ev): -9.5946 -9.5946 -5.8437 -5.8436 -2.8648 -2.8646 -1.3706 -1.3701 0.0317 0.0320 1.3836 1.3843 3.4856 3.4868 3.8959 3.8984 4.0682 4.0695 5.2635 5.2643 12.1360 12.1380 13.8837 13.8845 15.3655 15.3682 16.4134 16.4149 k = 0.0000 0.0000 0.4160 ( 1364 PWs) bands (ev): -9.6641 -9.6641 -5.7268 -5.7267 -2.8374 -2.8372 -1.3513 -1.3508 0.0669 0.0672 1.3879 1.3887 3.4361 3.4374 3.8661 3.8689 4.0141 4.0158 5.2288 5.2296 12.0426 12.0446 13.8267 13.8276 15.3420 15.3447 16.4319 16.4332 k = 0.0000 0.0000 0.4044 ( 1364 PWs) bands (ev): -9.7326 -9.7326 -5.6084 -5.6083 -2.8085 -2.8083 -1.3312 -1.3307 0.1041 0.1044 1.3924 1.3932 3.3861 3.3874 3.8331 3.8363 3.9585 3.9606 5.1913 5.1920 11.9504 11.9525 13.7675 13.7684 15.3092 15.3119 16.4659 16.4670 k = 0.0000 0.0000 0.3928 ( 1364 PWs) bands (ev): -9.8000 -9.8000 -5.4888 -5.4887 -2.7782 -2.7780 -1.3106 -1.3100 0.1433 0.1437 1.3970 1.3979 3.3358 3.3371 3.7958 3.7993 3.9030 3.9054 5.1508 5.1515 11.8600 11.8621 13.7058 13.7067 15.2692 15.2719 16.5131 16.5139 k = 0.0000 0.0000 0.3813 ( 1364 PWs) bands (ev): -9.8660 -9.8660 -5.3680 -5.3679 -2.7465 -2.7464 -1.2895 -1.2888 0.1845 0.1849 1.4018 1.4027 3.2852 3.2865 3.7524 3.7560 3.8498 3.8525 5.1073 5.1080 11.7716 11.7737 13.6415 13.6425 15.2243 15.2269 16.5696 16.5703 k = 0.0000 0.0000 0.3697 ( 1360 PWs) bands (ev): -9.9306 -9.9306 -5.2463 -5.2462 -2.7136 -2.7134 -1.2680 -1.2673 0.2277 0.2281 1.4068 1.4077 3.2346 3.2359 3.7012 3.7046 3.8010 3.8036 5.0608 5.0616 11.6857 11.6878 13.5745 13.5755 15.1765 15.1790 16.6284 16.6290 k = 0.0000 0.0000 0.3582 ( 1356 PWs) bands (ev): -9.9937 -9.9937 -5.1238 -5.1237 -2.6793 -2.6791 -1.2463 -1.2456 0.2728 0.2732 1.4119 1.4129 3.1839 3.1853 3.6425 3.6453 3.7566 3.7589 5.0115 5.0122 11.6026 11.6047 13.5045 13.5055 15.1272 15.1295 16.6705 16.6716 k = 0.0000 0.0000 0.3466 ( 1356 PWs) bands (ev): -10.0553 -10.0553 -5.0007 -5.0006 -2.6439 -2.6437 -1.2245 -1.2237 0.3197 0.3202 1.4173 1.4183 3.1334 3.1348 3.5781 3.5804 3.7148 3.7169 4.9592 4.9599 11.5226 11.5247 13.4315 13.4325 15.0768 15.0791 16.6512 16.6531 k = 0.0000 0.0000 0.3351 ( 1360 PWs) bands (ev): -10.1152 -10.1152 -4.8771 -4.8770 -2.6074 -2.6072 -1.2028 -1.2020 0.3685 0.3690 1.4228 1.4239 3.0832 3.0845 3.5099 3.5118 3.6739 3.6758 4.9042 4.9049 11.4460 11.4482 13.3555 13.3566 15.0254 15.0275 16.5555 16.5577 k = 0.0000 0.0000 0.3235 ( 1366 PWs) bands (ev): -10.1735 -10.1735 -4.7532 -4.7531 -2.5698 -2.5696 -1.1814 -1.1806 0.4192 0.4197 1.4286 1.4298 3.0332 3.0346 3.4393 3.4408 3.6329 3.6348 4.8464 4.8471 11.3731 11.3753 13.2766 13.2778 14.9719 14.9740 16.4289 16.4309 k = 0.0000 0.0000 0.3120 ( 1374 PWs) bands (ev): -10.2300 -10.2300 -4.6292 -4.6290 -2.5312 -2.5310 -1.1604 -1.1596 0.4716 0.4721 1.4347 1.4359 2.9837 2.9851 3.3672 3.3685 3.5912 3.5931 4.7860 4.7868 11.3043 11.3065 13.1953 13.1964 14.9146 14.9167 16.2983 16.3000 k = 0.0000 0.0000 0.3004 ( 1374 PWs) bands (ev): -10.2847 -10.2847 -4.5050 -4.5048 -2.4918 -2.4916 -1.1401 -1.1392 0.5257 0.5263 1.4410 1.4423 2.9347 2.9361 3.2943 3.2954 3.5485 3.5505 4.7233 4.7240 11.2397 11.2420 13.1117 13.1129 14.8513 14.8534 16.1743 16.1758 k = 0.0000 0.0000 0.2889 ( 1374 PWs) bands (ev): -10.3376 -10.3376 -4.3809 -4.3807 -2.4516 -2.4514 -1.1206 -1.1197 0.5815 0.5821 1.4478 1.4492 2.8864 2.8877 3.2210 3.2220 3.5046 3.5067 4.6583 4.6591 11.1797 11.1820 13.0264 13.0276 14.7793 14.7814 16.0627 16.0639 k = 0.0000 0.0000 0.2773 ( 1378 PWs) bands (ev): -10.3886 -10.3886 -4.2570 -4.2568 -2.4107 -2.4105 -1.1023 -1.1013 0.6389 0.6395 1.4551 1.4565 2.8387 2.8400 3.1479 3.1488 3.4593 3.4616 4.5912 4.5920 11.1245 11.1268 12.9398 12.9410 14.6960 14.6983 15.9671 15.9681 k = 0.0000 0.0000 0.2657 ( 1378 PWs) bands (ev): -10.4377 -10.4377 -4.1334 -4.1332 -2.3692 -2.3690 -1.0853 -1.0843 0.6978 0.6985 1.4629 1.4643 2.7918 2.7931 3.0753 3.0761 3.4127 3.4151 4.5222 4.5230 11.0743 11.0766 12.8524 12.8536 14.5999 14.6022 15.8900 15.8907 k = 0.0000 0.0000 0.2542 ( 1378 PWs) bands (ev): -10.4849 -10.4849 -4.0102 -4.0100 -2.3274 -2.3271 -1.0700 -1.0690 0.7582 0.7589 1.4713 1.4728 2.7458 2.7471 3.0036 3.0043 3.3647 3.3672 4.4515 4.4523 11.0293 11.0316 12.7648 12.7660 14.4905 14.4930 15.8317 15.8322 k = 0.0000 0.0000 0.2426 ( 1372 PWs) bands (ev): -10.5301 -10.5301 -3.8876 -3.8874 -2.2851 -2.2849 -1.0567 -1.0556 0.8199 0.8207 1.4805 1.4821 2.7007 2.7020 2.9332 2.9338 3.3153 3.3178 4.3794 4.3802 10.9897 10.9921 12.6775 12.6787 14.3691 14.3716 15.7913 15.7916 k = 0.0000 0.0000 0.2311 ( 1376 PWs) bands (ev): -10.5734 -10.5734 -3.7658 -3.7655 -2.2428 -2.2426 -1.0456 -1.0445 0.8830 0.8838 1.4906 1.4923 2.6567 2.6580 2.8643 2.8648 3.2643 3.2670 4.3058 4.3067 10.9557 10.9581 12.5909 12.5921 14.2374 14.2400 15.7666 15.7669 k = 0.0000 0.0000 0.2195 ( 1376 PWs) bands (ev): -10.6146 -10.6146 -3.6447 -3.6444 -2.2005 -2.2003 -1.0371 -1.0359 0.9472 0.9481 1.5017 1.5035 2.6138 2.6150 2.7973 2.7977 3.2120 3.2147 4.2313 4.2322 10.9275 10.9299 12.5055 12.5067 14.0978 14.1004 15.7551 15.7554 k = 0.0000 0.0000 0.2080 ( 1376 PWs) bands (ev): -10.6538 -10.6538 -3.5246 -3.5243 -2.1584 -2.1581 -1.0315 -1.0303 1.0125 1.0134 1.5140 1.5159 2.5721 2.5733 2.7325 2.7329 3.1582 3.1610 4.1558 4.1567 10.9052 10.9076 12.4219 12.4230 13.9525 13.9552 15.7544 15.7548 k = 0.0000 0.0000 0.1964 ( 1376 PWs) bands (ev): -10.6910 -10.6910 -3.4056 -3.4053 -2.1166 -2.1163 -1.0291 -1.0279 1.0786 1.0797 1.5277 1.5297 2.5318 2.5330 2.6701 2.6705 3.1031 3.1060 4.0797 4.0807 10.8889 10.8913 12.3404 12.3415 13.8036 13.8063 15.7622 15.7626 k = 0.0000 0.0000 0.1849 ( 1376 PWs) bands (ev): -10.7262 -10.7262 -3.2878 -3.2875 -2.0753 -2.0751 -1.0303 -1.0291 1.1455 1.1467 1.5430 1.5450 2.4929 2.4940 2.6106 2.6108 3.0468 3.0497 4.0032 4.0041 10.8787 10.8812 12.2615 12.2625 13.6527 13.6554 15.7766 15.7770 k = 0.0000 0.0000 0.1733 ( 1384 PWs) bands (ev): -10.7592 -10.7592 -3.1714 -3.1710 -2.0349 -2.0347 -1.0354 -1.0341 1.2130 1.2142 1.5600 1.5621 2.4555 2.4565 2.5539 2.5542 2.9892 2.9922 3.9264 3.9273 10.8747 10.8772 12.1854 12.1864 13.5010 13.5037 15.7959 15.7963 k = 0.0000 0.0000 0.1618 ( 1385 PWs) bands (ev): -10.7902 -10.7902 -3.0564 -3.0560 -1.9954 -1.9952 -1.0446 -1.0433 1.2807 1.2821 1.5790 1.5812 2.4197 2.4206 2.5005 2.5008 2.9306 2.9336 3.8496 3.8506 10.8771 10.8796 12.1127 12.1136 13.3498 13.3524 15.8188 15.8192 k = 0.0000 0.0000 0.1502 ( 1385 PWs) bands (ev): -10.8191 -10.8191 -2.9430 -2.9425 -1.9572 -1.9569 -1.0582 -1.0569 1.3485 1.3500 1.6002 1.6024 2.3856 2.3865 2.4506 2.4509 2.8711 2.8742 3.7731 3.7741 10.8858 10.8883 12.0435 12.0443 13.1998 13.2025 15.8441 15.8445 k = 0.0000 0.0000 0.1387 ( 1389 PWs) bands (ev): -10.8460 -10.8460 -2.8313 -2.8308 -1.9204 -1.9202 -1.0765 -1.0752 1.4158 1.4175 1.6239 1.6262 2.3534 2.3541 2.4043 2.4047 2.8109 2.8140 3.6971 3.6981 10.9009 10.9035 11.9781 11.9789 13.0518 13.0544 15.8708 15.8712 k = 0.0000 0.0000 0.1271 ( 1389 PWs) bands (ev): -10.8706 -10.8706 -2.7215 -2.7209 -1.8853 -1.8851 -1.0995 -1.0982 1.4823 1.4841 1.6504 1.6527 2.3229 2.3235 2.3620 2.3625 2.7501 2.7532 3.6220 3.6230 10.9225 10.9250 11.9170 11.9178 12.9063 12.9090 15.8981 15.8985 k = 0.0000 0.0000 0.1155 ( 1385 PWs) bands (ev): -10.8932 -10.8932 -2.6136 -2.6130 -1.8521 -1.8519 -1.1276 -1.1263 1.5471 1.5491 1.6802 1.6825 2.2943 2.2947 2.3239 2.3245 2.6889 2.6920 3.5481 3.5491 10.9505 10.9531 11.8603 11.8610 12.7639 12.7666 15.9252 15.9256 k = 0.0000 0.0000 0.1040 ( 1397 PWs) bands (ev): -10.9137 -10.9137 -2.5079 -2.5073 -1.8212 -1.8210 -1.1607 -1.1594 1.6092 1.6114 1.7137 1.7159 2.2674 2.2675 2.2904 2.2910 2.6276 2.6307 3.4758 3.4768 10.9849 10.9875 11.8082 11.8089 12.6249 12.6275 15.9515 15.9518 k = 0.0000 0.0000 0.0924 ( 1397 PWs) bands (ev): -10.9320 -10.9320 -2.4045 -2.4038 -1.7927 -1.7925 -1.1989 -1.1976 1.6675 1.6698 1.7516 1.7536 2.2419 2.2424 2.2618 2.2623 2.5664 2.5694 3.4057 3.4067 11.0258 11.0283 11.7611 11.7616 12.4898 12.4924 15.9764 15.9768 k = 0.0000 0.0000 0.0809 ( 1401 PWs) bands (ev): -10.9481 -10.9481 -2.3035 -2.3028 -1.7669 -1.7667 -1.2422 -1.2409 1.7209 1.7233 1.7941 1.7957 2.2185 2.2196 2.2378 2.2382 2.5055 2.5086 3.3386 3.3395 11.0730 11.0756 11.7190 11.7195 12.3588 12.3614 15.9995 15.9998 k = 0.0000 0.0000 0.0693 ( 1405 PWs) bands (ev): -10.9622 -10.9622 -2.2051 -2.2043 -1.7440 -1.7439 -1.2905 -1.2893 1.7698 1.7723 1.8391 1.8406 2.1985 2.2000 2.2178 2.2181 2.4455 2.4484 3.2752 3.2761 11.1266 11.1291 11.6822 11.6826 12.2322 12.2347 16.0203 16.0206 k = 0.0000 0.0000 0.0578 ( 1411 PWs) bands (ev): -10.9741 -10.9741 -2.1094 -2.1086 -1.7242 -1.7241 -1.3437 -1.3425 1.8159 1.8184 1.8833 1.8849 2.1826 2.1845 2.2013 2.2015 2.3865 2.3894 3.2168 3.2176 11.1864 11.1890 11.6507 11.6511 12.1102 12.1128 16.0385 16.0387 k = 0.0000 0.0000 0.0462 ( 1411 PWs) bands (ev): -10.9838 -10.9838 -2.0166 -2.0158 -1.7078 -1.7076 -1.4018 -1.4006 1.8606 1.8632 1.9230 1.9248 2.1717 2.1739 2.1881 2.1882 2.3295 2.3322 3.1649 3.1656 11.2525 11.2551 11.6249 11.6252 11.9931 11.9957 16.0538 16.0540 k = 0.0000 0.0000 0.0347 ( 1409 PWs) bands (ev): -10.9914 -10.9914 -1.9270 -1.9261 -1.6948 -1.6947 -1.4644 -1.4633 1.9044 1.9069 1.9551 1.9569 2.1662 2.1682 2.1778 2.1780 2.2753 2.2778 3.1213 3.1219 11.3247 11.3273 11.6047 11.6049 11.8811 11.8837 16.0660 16.0661 k = 0.0000 0.0000 0.0231 ( 1409 PWs) bands (ev): -10.9968 -10.9968 -1.8405 -1.8396 -1.6854 -1.6853 -1.5315 -1.5304 1.9458 1.9481 1.9778 1.9793 2.1652 2.1667 2.1706 2.1710 2.2261 2.2281 3.0880 3.0884 11.4030 11.4056 11.5902 11.5903 11.7744 11.7769 16.0748 16.0749 k = 0.0000 0.0000 0.0116 ( 1409 PWs) bands (ev): -11.0000 -11.0000 -1.7576 -1.7566 -1.6797 -1.6797 -1.6029 -1.6018 1.9801 1.9817 1.9910 1.9919 2.1655 2.1664 2.1674 2.1684 2.1874 2.1883 3.0670 3.0672 11.4872 11.4898 11.5814 11.5815 11.6731 11.6756 16.0801 16.0802 k = 0.0000 0.0000 0.0000 ( 1409 PWs) bands (ev): -11.0011 -11.0011 -1.6788 -1.6788 -1.6773 -1.6773 -1.6773 -1.6773 1.9955 1.9955 1.9955 1.9955 2.1673 2.1673 2.1687 2.1687 2.1687 2.1687 3.0599 3.0599 11.5760 11.5760 11.5799 11.5799 11.5799 11.5799 16.0819 16.0819 k = 0.0000 0.0000 0.0000 ( 1409 PWs) bands (ev): -11.0011 -11.0011 -1.6788 -1.6788 -1.6773 -1.6773 -1.6773 -1.6773 1.9955 1.9955 1.9955 1.9955 2.1673 2.1673 2.1687 2.1687 2.1687 2.1687 3.0599 3.0599 11.5760 11.5760 11.5799 11.5799 11.5799 11.5799 16.0819 16.0819 k = 0.0039 0.0055 0.0096 ( 1409 PWs) bands (ev): -11.0000 -11.0000 -1.7590 -1.7580 -1.6792 -1.6792 -1.6021 -1.6010 1.9843 1.9857 1.9861 1.9875 2.1617 2.1620 2.1717 2.1737 2.1876 2.1878 3.0672 3.0674 11.4860 11.4886 11.5814 11.5815 11.6745 11.6771 16.0801 16.0801 k = 0.0078 0.0110 0.0191 ( 1409 PWs) bands (ev): -10.9966 -10.9966 -1.8438 -1.8429 -1.6836 -1.6836 -1.5306 -1.5295 1.9566 1.9585 1.9661 1.9682 2.1432 2.1436 2.1977 2.2002 2.2219 2.2227 3.0887 3.0891 11.4009 11.4035 11.5901 11.5902 11.7775 11.7801 16.0746 16.0747 k = 0.0117 0.0166 0.0287 ( 1409 PWs) bands (ev): -10.9911 -10.9911 -1.9326 -1.9317 -1.6909 -1.6909 -1.4642 -1.4630 1.9205 1.9225 1.9432 1.9457 2.1144 2.1150 2.2374 2.2399 2.2637 2.2648 3.1225 3.1231 11.3220 11.3246 11.6046 11.6046 11.8862 11.8888 16.0656 16.0657 k = 0.0156 0.0221 0.0383 ( 1412 PWs) bands (ev): -10.9833 -10.9833 -2.0249 -2.0241 -1.7012 -1.7011 -1.4031 -1.4019 1.8812 1.8832 1.9209 1.9236 2.0778 2.0784 2.2853 2.2878 2.3091 2.3105 3.1664 3.1672 11.2495 11.2521 11.6246 11.6247 12.0004 12.0029 16.0533 16.0535 k = 0.0195 0.0276 0.0478 ( 1415 PWs) bands (ev): -10.9733 -10.9733 -2.1205 -2.1197 -1.7145 -1.7144 -1.3475 -1.3462 1.8411 1.8430 1.9007 1.9036 2.0355 2.0363 2.3392 2.3415 2.3566 2.3580 3.2181 3.2190 11.1835 11.1861 11.6502 11.6503 12.1198 12.1224 16.0379 16.0381 k = 0.0234 0.0331 0.0574 ( 1409 PWs) bands (ev): -10.9611 -10.9611 -2.2190 -2.2183 -1.7307 -1.7306 -1.2976 -1.2963 1.8014 1.8033 1.8832 1.8862 1.9898 1.9906 2.3978 2.3996 2.4057 2.4066 3.2756 3.2766 11.1240 11.1266 11.6813 11.6813 12.2444 12.2469 16.0199 16.0201 k = 0.0273 0.0387 0.0670 ( 1397 PWs) bands (ev): -10.9466 -10.9466 -2.3202 -2.3195 -1.7501 -1.7500 -1.2537 -1.2524 1.7629 1.7647 1.8687 1.8718 1.9423 1.9431 2.4538 2.4560 2.4605 2.4633 3.3374 3.3385 11.0712 11.0738 11.7175 11.7176 12.3739 12.3764 15.9995 15.9998 k = 0.0312 0.0442 0.0765 ( 1391 PWs) bands (ev): -10.9300 -10.9300 -2.4238 -2.4232 -1.7726 -1.7725 -1.2159 -1.2146 1.7262 1.7279 1.8573 1.8604 1.8942 1.8951 2.5037 2.5057 2.5266 2.5291 3.4021 3.4032 11.0251 11.0277 11.7587 11.7588 12.5080 12.5106 15.9773 15.9776 k = 0.0352 0.0497 0.0861 ( 1391 PWs) bands (ev): -10.9112 -10.9112 -2.5296 -2.5290 -1.7982 -1.7981 -1.1845 -1.1831 1.6915 1.6932 1.8465 1.8476 1.8491 1.8522 2.5538 2.5557 2.5960 2.5983 3.4688 3.4700 10.9858 10.9884 11.8047 11.8048 12.6466 12.6491 15.9536 15.9539 k = 0.0391 0.0552 0.0957 ( 1385 PWs) bands (ev): -10.8901 -10.8901 -2.6372 -2.6367 -1.8271 -1.8270 -1.1594 -1.1580 1.6594 1.6610 1.8006 1.8014 1.8436 1.8469 2.6039 2.6058 2.6681 2.6703 3.5367 3.5379 10.9532 10.9558 11.8551 11.8552 12.7894 12.7919 15.9292 15.9295 k = 0.0430 0.0608 0.1053 ( 1385 PWs) bands (ev): -10.8669 -10.8669 -2.7464 -2.7459 -1.8592 -1.8591 -1.1408 -1.1395 1.6302 1.6316 1.7565 1.7573 1.8413 1.8446 2.6541 2.6560 2.7426 2.7446 3.6053 3.6066 10.9275 10.9301 11.9095 11.9097 12.9361 12.9386 15.9044 15.9048 k = 0.0469 0.0663 0.1148 ( 1385 PWs) bands (ev): -10.8415 -10.8415 -2.8571 -2.8566 -1.8946 -1.8944 -1.1288 -1.1275 1.6040 1.6053 1.7150 1.7158 1.8419 1.8453 2.7044 2.7063 2.8191 2.8211 3.6741 3.6753 10.9085 10.9111 11.9677 11.9679 13.0865 13.0890 15.8800 15.8803 k = 0.0508 0.0718 0.1244 ( 1379 PWs) bands (ev): -10.8139 -10.8139 -2.9688 -2.9684 -1.9331 -1.9329 -1.1233 -1.1220 1.5812 1.5823 1.6765 1.6773 1.8453 1.8487 2.7546 2.7565 2.8974 2.8993 3.7427 3.7440 10.8963 10.8989 12.0292 12.0294 13.2403 13.2429 15.8566 15.8569 k = 0.0547 0.0773 0.1340 ( 1379 PWs) bands (ev): -10.7842 -10.7842 -3.0815 -3.0811 -1.9749 -1.9747 -1.1243 -1.1231 1.5619 1.5629 1.6414 1.6421 1.8514 1.8549 2.8048 2.8067 2.9770 2.9788 3.8108 3.8121 10.8909 10.8934 12.0935 12.0936 13.3972 13.3998 15.8348 15.8351 k = 0.0586 0.0829 0.1435 ( 1379 PWs) bands (ev): -10.7523 -10.7523 -3.1950 -3.1945 -2.0198 -2.0196 -1.1317 -1.1306 1.5464 1.5472 1.6098 1.6106 1.8602 1.8637 2.8550 2.8568 3.0576 3.0594 3.8782 3.8795 10.8921 10.8946 12.1600 12.1602 13.5569 13.5594 15.8153 15.8157 k = 0.0625 0.0884 0.1531 ( 1379 PWs) bands (ev): -10.7183 -10.7183 -3.3089 -3.3085 -2.0679 -2.0676 -1.1454 -1.1443 1.5346 1.5353 1.5821 1.5828 1.8715 1.8751 2.9050 2.9069 3.1389 3.1405 3.9446 3.9460 10.8998 10.9024 12.2282 12.2284 13.7189 13.7215 15.7989 15.7992 k = 0.0664 0.0939 0.1627 ( 1373 PWs) bands (ev): -10.6822 -10.6822 -3.4233 -3.4229 -2.1188 -2.1186 -1.1652 -1.1641 1.5267 1.5273 1.5584 1.5590 1.8853 1.8889 2.9551 2.9569 3.2205 3.2221 4.0100 4.0113 10.9141 10.9166 12.2975 12.2978 13.8831 13.8857 15.7862 15.7865 k = 0.0703 0.0994 0.1722 ( 1373 PWs) bands (ev): -10.6439 -10.6439 -3.5378 -3.5375 -2.1727 -2.1724 -1.1908 -1.1898 1.5228 1.5232 1.5387 1.5393 1.9014 1.9050 3.0050 3.0068 3.3021 3.3036 4.0740 4.0754 10.9346 10.9371 12.3672 12.3675 14.0488 14.0514 15.7780 15.7783 k = 0.0742 0.1050 0.1818 ( 1373 PWs) bands (ev): -10.6036 -10.6036 -3.6524 -3.6521 -2.2292 -2.2289 -1.2220 -1.2211 1.5226 1.5226 1.5231 1.5240 1.9198 1.9235 3.0548 3.0567 3.3833 3.3848 4.1367 4.1381 10.9613 10.9638 12.4367 12.4370 14.2157 14.2183 15.7751 15.7753 k = 0.0781 0.1105 0.1914 ( 1373 PWs) bands (ev): -10.5612 -10.5612 -3.7669 -3.7666 -2.2883 -2.2880 -1.2584 -1.2576 1.5116 1.5121 1.5263 1.5264 1.9404 1.9441 3.1046 3.1064 3.4639 3.4654 4.1980 4.1993 10.9939 10.9964 12.5053 12.5056 14.3832 14.3858 15.7780 15.7783 k = 0.0820 0.1160 0.2009 ( 1373 PWs) bands (ev): -10.5167 -10.5167 -3.8812 -3.8809 -2.3498 -2.3495 -1.2998 -1.2991 1.5043 1.5048 1.5336 1.5336 1.9631 1.9668 3.1543 3.1561 3.5437 3.5450 4.2576 4.2590 11.0323 11.0347 12.5722 12.5726 14.5507 14.5534 15.7875 15.7877 k = 0.0859 0.1215 0.2105 ( 1373 PWs) bands (ev): -10.4702 -10.4702 -3.9951 -3.9948 -2.4134 -2.4131 -1.3458 -1.3451 1.5010 1.5014 1.5443 1.5445 1.9878 1.9916 3.2038 3.2057 3.6222 3.6235 4.3156 4.3170 11.0761 11.0785 12.6368 12.6372 14.7176 14.7203 15.8043 15.8044 k = 0.0898 0.1271 0.2201 ( 1373 PWs) bands (ev): -10.4217 -10.4217 -4.1085 -4.1082 -2.4790 -2.4786 -1.3960 -1.3954 1.5016 1.5021 1.5584 1.5588 2.0145 2.0182 3.2533 3.2551 3.6993 3.7006 4.3719 4.3732 11.1251 11.1275 12.6986 12.6990 14.8831 14.8858 15.8287 15.8288 k = 0.0938 0.1326 0.2296 ( 1367 PWs) bands (ev): -10.3712 -10.3712 -4.2213 -4.2210 -2.5462 -2.5459 -1.4501 -1.4496 1.5062 1.5066 1.5758 1.5763 2.0430 2.0468 3.3027 3.3045 3.7747 3.7759 4.4264 4.4278 11.1789 11.1813 12.7569 12.7573 15.0463 15.0490 15.8613 15.8614 k = 0.0977 0.1381 0.2392 ( 1361 PWs) bands (ev): -10.3187 -10.3187 -4.3335 -4.3332 -2.6150 -2.6146 -1.5077 -1.5072 1.5146 1.5150 1.5962 1.5969 2.0733 2.0771 3.3520 3.3538 3.8482 3.8494 4.4791 4.4805 11.2373 11.2397 12.8113 12.8118 15.2061 15.2089 15.9023 15.9023 k = 0.1016 0.1436 0.2488 ( 1361 PWs) bands (ev): -10.2643 -10.2642 -4.4448 -4.4446 -2.6851 -2.6847 -1.5684 -1.5680 1.5267 1.5270 1.6195 1.6203 2.1053 2.1091 3.4012 3.4030 3.9195 3.9207 4.5299 4.5312 11.2998 11.3021 12.8616 12.8621 15.3613 15.3641 15.9517 15.9518 k = 0.1055 0.1492 0.2583 ( 1367 PWs) bands (ev): -10.2079 -10.2079 -4.5553 -4.5551 -2.7562 -2.7558 -1.6320 -1.6317 1.5422 1.5426 1.6455 1.6465 2.1389 2.1428 3.4502 3.4520 3.9884 3.9896 4.5787 4.5800 11.3661 11.3683 12.9075 12.9081 15.5103 15.5132 16.0095 16.0096 k = 0.1094 0.1547 0.2679 ( 1367 PWs) bands (ev): -10.1497 -10.1497 -4.6649 -4.6646 -2.8282 -2.8277 -1.6981 -1.6978 1.5612 1.5615 1.6741 1.6752 2.1741 2.1780 3.4991 3.5009 4.0549 4.0560 4.6256 4.6269 11.4356 11.4378 12.9491 12.9497 15.6516 15.6545 16.0754 16.0755 k = 0.1133 0.1602 0.2775 ( 1367 PWs) bands (ev): -10.0897 -10.0897 -4.7734 -4.7732 -2.9007 -2.9002 -1.7663 -1.7661 1.5835 1.5838 1.7051 1.7063 2.2108 2.2146 3.5478 3.5496 4.1186 4.1197 4.6704 4.6717 11.5080 11.5101 12.9864 12.9871 15.7832 15.7861 16.1489 16.1491 k = 0.1172 0.1657 0.2870 ( 1373 PWs) bands (ev): -10.0279 -10.0279 -4.8808 -4.8806 -2.9736 -2.9731 -1.8365 -1.8363 1.6089 1.6092 1.7383 1.7397 2.2488 2.2527 3.5964 3.5981 4.1794 4.1805 4.7132 4.7145 11.5826 11.5847 13.0198 13.0205 15.9029 15.9058 16.2292 16.2295 k = 0.1211 0.1713 0.2966 ( 1373 PWs) bands (ev): -9.9643 -9.9643 -4.9871 -4.9868 -3.0466 -3.0462 -1.9082 -1.9081 1.6374 1.6376 1.7736 1.7751 2.2882 2.2921 3.6448 3.6465 4.2371 4.2382 4.7539 4.7552 11.6591 11.6611 13.0494 13.0502 16.0086 16.0115 16.3156 16.3159 k = 0.1250 0.1768 0.3062 ( 1376 PWs) bands (ev): -9.8990 -9.8990 -5.0921 -5.0919 -3.1196 -3.1191 -1.9814 -1.9813 1.6687 1.6688 1.8109 1.8125 2.3288 2.3327 3.6929 3.6946 4.2916 4.2926 4.7925 4.7938 11.7368 11.7388 13.0758 13.0766 16.0984 16.1012 16.4070 16.4073 k = 0.1289 0.1823 0.3158 ( 1367 PWs) bands (ev): -9.8320 -9.8320 -5.1958 -5.1956 -3.1923 -3.1918 -2.0556 -2.0556 1.7027 1.7029 1.8500 1.8517 2.3706 2.3745 3.7408 3.7425 4.3428 4.3438 4.8290 4.8303 11.8152 11.8171 13.0994 13.1002 16.1709 16.1735 16.5021 16.5025 k = 0.1328 0.1878 0.3253 ( 1367 PWs) bands (ev): -9.7634 -9.7634 -5.2982 -5.2980 -3.2645 -3.2640 -2.1308 -2.1307 1.7394 1.7394 1.8908 1.8926 2.4134 2.4173 3.7884 3.7901 4.3903 4.3913 4.8632 4.8645 11.8936 11.8955 13.1206 13.1214 16.2254 16.2280 16.5994 16.5998 k = 0.1367 0.1933 0.3349 ( 1367 PWs) bands (ev): -9.6933 -9.6933 -5.3992 -5.3990 -3.3360 -3.3355 -2.2066 -2.2066 1.7784 1.7785 1.9332 1.9351 2.4573 2.4612 3.8358 3.8374 4.4341 4.4351 4.8952 4.8965 11.9717 11.9735 13.1399 13.1408 16.2627 16.2652 16.6974 16.6978 k = 0.1406 0.1989 0.3445 ( 1367 PWs) bands (ev): -9.6217 -9.6217 -5.4987 -5.4985 -3.4066 -3.4061 -2.2830 -2.2829 1.8199 1.8199 1.9771 1.9791 2.5020 2.5060 3.8827 3.8844 4.4741 4.4750 4.9250 4.9262 12.0487 12.0504 13.1579 13.1588 16.2844 16.2867 16.7941 16.7946 k = 0.1445 0.2044 0.3540 ( 1367 PWs) bands (ev): -9.5487 -9.5486 -5.5968 -5.5966 -3.4762 -3.4757 -2.3597 -2.3596 1.8635 1.8635 2.0224 2.0244 2.5476 2.5516 3.9294 3.9310 4.5100 4.5109 4.9525 4.9537 12.1240 12.1257 13.1748 13.1757 16.2927 16.2948 16.8874 16.8878 k = 0.1484 0.2099 0.3636 ( 1367 PWs) bands (ev): -9.4743 -9.4743 -5.6933 -5.6931 -3.5445 -3.5439 -2.4365 -2.4364 1.9091 1.9092 2.0689 2.0711 2.5940 2.5979 3.9755 3.9772 4.5418 4.5427 4.9777 4.9789 12.1973 12.1988 13.1911 13.1920 16.2902 16.2922 16.9745 16.9750 k = 0.1523 0.2154 0.3732 ( 1367 PWs) bands (ev): -9.3987 -9.3987 -5.7882 -5.7880 -3.6113 -3.6108 -2.5134 -2.5132 1.9567 1.9568 2.1166 2.1189 2.6410 2.6449 4.0213 4.0229 4.5691 4.5700 5.0005 5.0017 12.2678 12.2693 13.2071 13.2081 16.2796 16.2814 16.9426 16.9441 k = 0.1562 0.2210 0.3827 ( 1361 PWs) bands (ev): -9.3219 -9.3219 -5.8816 -5.8813 -3.6764 -3.6759 -2.5901 -2.5899 2.0061 2.0063 2.1655 2.1678 2.6886 2.6925 4.0665 4.0681 4.5920 4.5929 5.0210 5.0222 12.3353 12.3367 13.2232 13.2241 16.2630 16.2647 16.8771 16.8787 k = 0.1602 0.2265 0.3923 ( 1358 PWs) bands (ev): -9.2441 -9.2441 -5.9732 -5.9730 -3.7397 -3.7392 -2.6665 -2.6663 2.0572 2.0574 2.2154 2.2178 2.7366 2.7406 4.1112 4.1128 4.6102 4.6111 5.0392 5.0403 12.3994 12.4006 13.2394 13.2403 16.2425 16.2441 16.8150 16.8166 k = 0.1641 0.2320 0.4019 ( 1364 PWs) bands (ev): -9.1654 -9.1653 -6.0633 -6.0631 -3.8010 -3.8005 -2.7426 -2.7424 2.1099 2.1101 2.2661 2.2686 2.7850 2.7890 4.1553 4.1569 4.6236 4.6245 5.0549 5.0560 12.4596 12.4607 13.2560 13.2569 16.2195 16.2210 16.7563 16.7579 k = 0.1680 0.2375 0.4114 ( 1364 PWs) bands (ev): -9.0858 -9.0857 -6.1516 -6.1514 -3.8600 -3.8595 -2.8182 -2.8179 2.1640 2.1642 2.3177 2.3203 2.8337 2.8377 4.1988 4.2003 4.6320 4.6328 5.0683 5.0693 12.5158 12.5169 13.2731 13.2740 16.1954 16.1967 16.7012 16.7028 k = 0.1719 0.2431 0.4210 ( 1358 PWs) bands (ev): -9.0055 -9.0054 -6.2381 -6.2379 -3.9165 -3.9160 -2.8931 -2.8928 2.2193 2.2196 2.3701 2.3728 2.8826 2.8865 4.2416 4.2430 4.6353 4.6361 5.0792 5.0803 12.5679 12.5689 13.2906 13.2916 16.1711 16.1724 16.6497 16.6514 k = 0.1758 0.2486 0.4306 ( 1361 PWs) bands (ev): -8.9246 -8.9246 -6.3229 -6.3227 -3.9705 -3.9699 -2.9673 -2.9671 2.2758 2.2761 2.4232 2.4259 2.9315 2.9354 4.2836 4.2850 4.6333 4.6341 5.0878 5.0888 12.6159 12.6168 13.3087 13.3096 16.1474 16.1486 16.6019 16.6035 k = 0.1797 0.2541 0.4401 ( 1364 PWs) bands (ev): -8.8434 -8.8434 -6.4059 -6.4057 -4.0215 -4.0210 -3.0408 -3.0405 2.3333 2.3337 2.4769 2.4797 2.9804 2.9843 4.3248 4.3262 4.6259 4.6267 5.0940 5.0950 12.6599 12.6606 13.3270 13.3280 16.1250 16.1261 16.5578 16.5595 k = 0.1836 0.2596 0.4497 ( 1364 PWs) bands (ev): -8.7620 -8.7619 -6.4871 -6.4869 -4.0695 -4.0690 -3.1134 -3.1130 2.3917 2.3921 2.5311 2.5339 3.0291 3.0330 4.3651 4.3665 4.6130 4.6138 5.0978 5.0987 12.7000 12.7007 13.3455 13.3465 16.1043 16.1053 16.5177 16.5194 k = 0.1875 0.2652 0.4593 ( 1358 PWs) bands (ev): -8.6805 -8.6805 -6.5665 -6.5663 -4.1141 -4.1135 -3.1849 -3.1846 2.4508 2.4512 2.5857 2.5886 3.0776 3.0814 4.4046 4.4059 4.5945 4.5953 5.0993 5.1002 12.7367 12.7372 13.3639 13.3649 16.0857 16.0867 16.4816 16.4833 k = 0.1914 0.2707 0.4688 ( 1358 PWs) bands (ev): -8.5992 -8.5991 -6.6439 -6.6438 -4.1551 -4.1546 -3.2555 -3.2552 2.5104 2.5109 2.6407 2.6437 3.1256 3.1295 4.4431 4.4443 4.5703 4.5711 5.0984 5.0993 12.7701 12.7705 13.3819 13.3828 16.0695 16.0704 16.4497 16.4513 k = 0.1953 0.2762 0.4784 ( 1358 PWs) bands (ev): -8.5183 -8.5182 -6.7196 -6.7194 -4.1923 -4.1918 -3.3250 -3.3246 2.5703 2.5709 2.6960 2.6990 3.1732 3.1769 4.4804 4.4818 4.5404 4.5412 5.0953 5.0961 12.8008 12.8012 13.3988 13.3997 16.0559 16.0567 16.4219 16.4236 k = 0.1992 0.2817 0.4880 ( 1358 PWs) bands (ev): -8.4380 -8.4379 -6.7933 -6.7931 -4.2254 -4.2249 -3.3933 -3.3929 2.6305 2.6311 2.7514 2.7545 3.2200 3.2238 4.5047 4.5047 4.5176 4.5181 5.0899 5.0906 12.8293 12.8296 13.4144 13.4153 16.0450 16.0458 16.3985 16.4001 k = 0.2031 0.2873 0.4976 ( 1364 PWs) bands (ev): -8.3586 -8.3585 -6.8651 -6.8649 -4.2542 -4.2537 -3.4604 -3.4600 2.6906 2.6912 2.8069 2.8100 3.2661 3.2698 4.4633 4.4638 4.5523 4.5533 5.0823 5.0830 12.8562 12.8563 13.4279 13.4287 16.0370 16.0377 16.3793 16.3810 k = 0.2070 0.2928 0.5071 ( 1370 PWs) bands (ev): -8.2803 -8.2802 -6.9349 -6.9347 -4.2783 -4.2778 -3.5262 -3.5259 2.7504 2.7512 2.8623 2.8655 3.3112 3.3148 4.4162 4.4168 4.5863 4.5872 5.0726 5.0732 12.8819 12.8820 13.4386 13.4394 16.0318 16.0325 16.3646 16.3663 k = 0.2109 0.2983 0.5167 ( 1373 PWs) bands (ev): -8.2034 -8.2033 -7.0028 -7.0026 -4.2974 -4.2969 -3.5907 -3.5904 2.8098 2.8106 2.9176 2.9208 3.3552 3.3588 4.3634 4.3641 4.6192 4.6200 5.0609 5.0614 12.9070 12.9070 13.4458 13.4466 16.0296 16.0302 16.3409 16.3411 k = 0.2148 0.3038 0.5263 ( 1373 PWs) bands (ev): -8.1282 -8.1281 -7.0688 -7.0686 -4.3113 -4.3108 -3.6538 -3.6535 2.8685 2.8694 2.9725 2.9758 3.3980 3.4015 4.3053 4.3059 4.6507 4.6515 5.0474 5.0478 12.9321 12.9321 13.4488 13.4496 16.0301 16.0308 16.2580 16.2584 k = 0.2188 0.3094 0.5358 ( 1364 PWs) bands (ev): -8.0550 -8.0549 -7.1327 -7.1325 -4.3196 -4.3191 -3.7155 -3.7152 2.9262 2.9272 3.0268 3.0302 3.4394 3.4428 4.2420 4.2426 4.6811 4.6817 5.0321 5.0325 12.9576 12.9577 13.4469 13.4477 16.0334 16.0340 16.1848 16.1852 k = 0.2227 0.3149 0.5454 ( 1364 PWs) bands (ev): -7.9840 -7.9839 -7.1947 -7.1945 -4.3221 -4.3216 -3.7758 -3.7754 2.9825 2.9836 3.0803 3.0837 3.4791 3.4824 4.1738 4.1744 4.7101 4.7106 5.0152 5.0155 12.9842 12.9843 13.4395 13.4402 16.0390 16.0395 16.1225 16.1230 k = 0.2266 0.3204 0.5550 ( 1364 PWs) bands (ev): -7.9156 -7.9155 -7.2547 -7.2545 -4.3184 -4.3179 -3.8346 -3.8342 3.0372 3.0384 3.1325 3.1359 3.5171 3.5203 4.1013 4.1019 4.7377 4.7381 4.9970 4.9972 13.0121 13.0123 13.4262 13.4268 16.0465 16.0470 16.0724 16.0729 k = 0.2305 0.3259 0.5645 ( 1364 PWs) bands (ev): -7.8500 -7.8499 -7.3126 -7.3124 -4.3083 -4.3079 -3.8918 -3.8915 3.0898 3.0911 3.1828 3.1861 3.5531 3.5562 4.0252 4.0258 4.7639 4.7642 4.9776 4.9777 13.0419 13.0421 13.4067 13.4073 16.0350 16.0356 16.0552 16.0556 k = 0.2344 0.3315 0.5741 ( 1376 PWs) bands (ev): -7.7875 -7.7874 -7.3686 -7.3684 -4.2916 -4.2912 -3.9476 -3.9472 3.1399 3.1413 3.2299 3.2332 3.5870 3.5899 3.9468 3.9475 4.7887 4.7888 4.9572 4.9573 13.0739 13.0741 13.3811 13.3816 16.0108 16.0114 16.0639 16.0643 k = 0.2383 0.3370 0.5837 ( 1382 PWs) bands (ev): -7.7283 -7.7282 -7.4225 -7.4223 -4.2680 -4.2676 -4.0018 -4.0014 3.1871 3.1886 3.2717 3.2749 3.6184 3.6212 3.8685 3.8694 4.8122 4.8123 4.9363 4.9365 13.1083 13.1086 13.3498 13.3503 15.9999 16.0005 16.0707 16.0711 k = 0.2422 0.3425 0.5932 ( 1400 PWs) bands (ev): -7.6726 -7.6724 -7.4744 -7.4742 -4.2375 -4.2371 -4.0545 -4.0541 3.2306 3.2323 3.3040 3.3070 3.6473 3.6499 3.7945 3.7957 4.8342 4.8344 4.9152 4.9155 13.1455 13.1459 13.3134 13.3139 16.0017 16.0024 16.0724 16.0728 k = 0.2461 0.3480 0.6028 ( 1400 PWs) bands (ev): -7.6204 -7.6202 -7.5242 -7.5240 -4.1997 -4.1994 -4.1054 -4.1051 3.2701 3.2719 3.3190 3.3215 3.6733 3.6756 3.7332 3.7349 4.8550 4.8554 4.8945 4.8950 13.1857 13.1861 13.2728 13.2733 16.0160 16.0167 16.0644 16.0650 k = 0.2500 0.3536 0.6124 ( 1400 PWs) bands (ev): -7.5721 -7.5717 -7.5717 -7.5717 -4.1548 -4.1548 -4.1548 -4.1541 3.3030 3.3068 3.3068 3.3068 3.6961 3.6962 3.6962 3.7007 4.8740 4.8753 4.8753 4.8753 13.2291 13.2291 13.2291 13.2299 16.0410 16.0425 16.0425 16.0425 k = 0.2500 0.3536 0.6124 ( 1400 PWs) bands (ev): -7.5721 -7.5717 -7.5717 -7.5717 -4.1548 -4.1548 -4.1548 -4.1541 3.3030 3.3068 3.3068 3.3068 3.6961 3.6962 3.6962 3.7007 4.8740 4.8753 4.8753 4.8753 13.2291 13.2291 13.2291 13.2299 16.0410 16.0425 16.0425 16.0425 k = 0.2539 0.3425 0.6124 ( 1400 PWs) bands (ev): -7.6175 -7.6174 -7.5270 -7.5268 -4.2025 -4.2022 -4.1026 -4.1023 3.2554 3.2567 3.3342 3.3362 3.6901 3.6929 3.7157 3.7180 4.8562 4.8570 4.8932 4.8940 13.1832 13.1836 13.2757 13.2762 16.0020 16.0030 16.0779 16.0787 k = 0.2578 0.3315 0.6124 ( 1400 PWs) bands (ev): -7.6611 -7.6609 -7.4859 -7.4856 -4.2486 -4.2482 -4.0434 -4.0430 3.1772 3.1780 3.3572 3.3594 3.7086 3.7118 3.7316 3.7336 4.8398 4.8407 4.9107 4.9118 13.1364 13.1368 13.3257 13.3262 15.9481 15.9494 16.1236 16.1244 k = 0.2617 0.3204 0.6124 ( 1388 PWs) bands (ev): -7.7026 -7.7024 -7.4482 -7.4480 -4.2930 -4.2927 -3.9770 -3.9767 3.0806 3.0812 3.3734 3.3757 3.7414 3.7434 3.7436 3.7470 4.8260 4.8271 4.9274 4.9287 13.0898 13.0901 13.3793 13.3798 15.8856 15.8871 16.1777 16.1786 k = 0.2656 0.3094 0.6124 ( 1382 PWs) bands (ev): -7.7420 -7.7418 -7.4140 -7.4137 -4.3358 -4.3354 -3.9038 -3.9035 2.9728 2.9732 3.3821 3.3845 3.7514 3.7528 3.7818 3.7858 4.8154 4.8166 4.9434 4.9449 13.0443 13.0446 13.4363 13.4368 15.8195 15.8211 16.2391 16.2400 k = 0.2695 0.2983 0.6124 ( 1370 PWs) bands (ev): -7.7792 -7.7791 -7.3830 -7.3828 -4.3769 -4.3765 -3.8239 -3.8236 2.8576 2.8579 3.3827 3.3852 3.7548 3.7560 3.8262 3.8302 4.8085 4.8099 4.9587 4.9605 13.0009 13.0011 13.4969 13.4974 15.7531 15.7548 16.3068 16.3077 k = 0.2734 0.2873 0.6124 ( 1364 PWs) bands (ev): -7.8145 -7.8143 -7.3551 -7.3548 -4.4163 -4.4160 -3.7377 -3.7374 2.7370 2.7373 3.3747 3.3773 3.7536 3.7546 3.8726 3.8767 4.8055 4.8070 4.9736 4.9757 12.9603 12.9606 13.5610 13.5616 15.6886 15.6904 16.3797 16.3806 k = 0.2773 0.2762 0.6124 ( 1364 PWs) bands (ev): -7.8476 -7.8474 -7.3300 -7.3297 -4.4542 -4.4538 -3.6454 -3.6451 2.6124 2.6126 3.3581 3.3607 3.7475 3.7482 3.9201 3.9243 4.8067 4.8082 4.9882 4.9905 12.9234 12.9236 13.6286 13.6292 15.6273 15.6292 16.4567 16.4577 k = 0.2812 0.2652 0.6124 ( 1370 PWs) bands (ev): -7.8786 -7.8784 -7.3075 -7.3072 -4.4904 -4.4901 -3.5473 -3.5470 2.4845 2.4847 3.3327 3.3354 3.7363 3.7368 3.9682 3.9724 4.8120 4.8136 5.0026 5.0052 12.8907 12.8909 13.6997 13.7003 15.5700 15.5720 16.5370 16.5379 k = 0.2852 0.2541 0.6124 ( 1370 PWs) bands (ev): -7.9075 -7.9073 -7.2873 -7.2869 -4.5250 -4.5247 -3.4437 -3.4435 2.3540 2.3542 3.2988 3.3016 3.7198 3.7201 4.0163 4.0206 4.8212 4.8228 5.0170 5.0199 12.8627 12.8629 13.7742 13.7748 15.5174 15.5194 16.6194 16.6204 k = 0.2891 0.2431 0.6124 ( 1370 PWs) bands (ev): -7.9343 -7.9341 -7.2690 -7.2687 -4.5580 -4.5576 -3.3350 -3.3348 2.2214 2.2215 3.2568 3.2595 3.6980 3.6981 4.0645 4.0688 4.8341 4.8357 5.0315 5.0346 12.8399 12.8401 13.8521 13.8527 15.4698 15.4719 16.7031 16.7041 k = 0.2930 0.2320 0.6124 ( 1370 PWs) bands (ev): -7.9590 -7.9588 -7.2525 -7.2522 -4.5894 -4.5891 -3.2216 -3.2213 2.0870 2.0871 3.2071 3.2098 3.6706 3.6708 4.1123 4.1167 4.8502 4.8518 5.0462 5.0495 12.8226 12.8228 13.9333 13.9339 15.4275 15.4295 16.7868 16.7879 k = 0.2969 0.2210 0.6124 ( 1376 PWs) bands (ev): -7.9815 -7.9813 -7.2375 -7.2372 -4.6192 -4.6189 -3.1036 -3.1034 1.9512 1.9513 3.1502 3.1529 3.6377 3.6380 4.1598 4.1642 4.8689 4.8705 5.0611 5.0646 12.8110 12.8111 14.0177 14.0184 15.3904 15.3926 16.8695 16.8707 k = 0.3008 0.2099 0.6124 ( 1376 PWs) bands (ev): -8.0020 -8.0018 -7.2237 -7.2234 -4.6475 -4.6472 -2.9815 -2.9813 1.8144 1.8144 3.0868 3.0895 3.5993 3.5998 4.2069 4.2114 4.8900 4.8915 5.0763 5.0800 12.8052 12.8053 14.1053 14.1059 15.3588 15.3610 16.9501 16.9514 k = 0.3047 0.1989 0.6124 ( 1370 PWs) bands (ev): -8.0203 -8.0201 -7.2110 -7.2106 -4.6744 -4.6740 -2.8556 -2.8554 1.6768 1.6768 3.0175 3.0201 3.5556 3.5562 4.2535 4.2580 4.9128 4.9143 5.0918 5.0957 12.8055 12.8056 14.1958 14.1965 15.3326 15.3349 17.0274 17.0288 k = 0.3086 0.1878 0.6124 ( 1370 PWs) bands (ev): -8.0365 -8.0363 -7.1990 -7.1986 -4.6997 -4.6994 -2.7262 -2.7260 1.5387 1.5387 2.9428 2.9454 3.5065 3.5073 4.2996 4.3041 4.9369 4.9383 5.1077 5.1118 12.8117 12.8118 14.2893 14.2900 15.3118 15.3140 17.1002 17.1016 k = 0.3125 0.1768 0.6124 ( 1376 PWs) bands (ev): -8.0506 -8.0504 -7.1876 -7.1872 -4.7237 -4.7234 -2.5936 -2.5934 1.4004 1.4004 2.8633 2.8658 3.4522 3.4531 4.3451 4.3496 4.9619 4.9633 5.1239 5.1281 12.8238 12.8239 14.3856 14.3863 15.2961 15.2984 17.1673 17.1688 k = 0.3164 0.1657 0.6124 ( 1373 PWs) bands (ev): -8.0625 -8.0623 -7.1766 -7.1762 -4.7463 -4.7460 -2.4581 -2.4579 1.2621 1.2621 2.7796 2.7820 3.3929 3.3940 4.3900 4.3946 4.9876 4.9889 5.1404 5.1448 12.8419 12.8419 14.4845 14.4852 15.2855 15.2879 17.2279 17.2294 k = 0.3203 0.1547 0.6124 ( 1361 PWs) bands (ev): -8.0723 -8.0721 -7.1658 -7.1654 -4.7675 -4.7672 -2.3200 -2.3198 1.1241 1.1241 2.6922 2.6945 3.3288 3.3300 4.4343 4.4389 5.0136 5.0149 5.1572 5.1617 12.8656 12.8657 14.5859 14.5866 15.2798 15.2822 17.2811 17.2826 k = 0.3242 0.1436 0.6124 ( 1361 PWs) bands (ev): -8.0801 -8.0799 -7.1552 -7.1548 -4.7876 -4.7873 -2.1796 -2.1795 0.9866 0.9867 2.6014 2.6037 3.2601 3.2613 4.4779 4.4826 5.0398 5.0410 5.1743 5.1789 12.8948 12.8949 14.6896 14.6903 15.2787 15.2811 17.3263 17.3278 k = 0.3281 0.1326 0.6124 ( 1361 PWs) bands (ev): -8.0857 -8.0855 -7.1445 -7.1441 -4.8064 -4.8062 -2.0373 -2.0371 0.8498 0.8499 2.5079 2.5100 3.1869 3.1882 4.5209 4.5256 5.0658 5.0670 5.1916 5.1962 12.9293 12.9294 14.7954 14.7961 15.2819 15.2844 17.3634 17.3650 k = 0.3320 0.1215 0.6124 ( 1355 PWs) bands (ev): -8.0892 -8.0890 -7.1336 -7.1332 -4.8242 -4.8240 -1.8932 -1.8931 0.7141 0.7142 2.4119 2.4140 3.1096 3.1109 4.5633 4.5681 5.0917 5.0928 5.2090 5.2138 12.9688 12.9689 14.9031 14.9038 15.2892 15.2917 17.3928 17.3945 k = 0.3359 0.1105 0.6124 ( 1355 PWs) bands (ev): -8.0907 -8.0904 -7.1224 -7.1220 -4.8410 -4.8407 -1.7478 -1.7477 0.5795 0.5797 2.3141 2.3161 3.0283 3.0296 4.6051 4.6098 5.1172 5.1183 5.2266 5.2315 13.0130 13.0130 15.0124 15.0132 15.3002 15.3027 17.4151 17.4168 k = 0.3398 0.0994 0.6124 ( 1367 PWs) bands (ev): -8.0900 -8.0898 -7.1109 -7.1105 -4.8569 -4.8567 -1.6014 -1.6012 0.4464 0.4466 2.2147 2.2167 2.9432 2.9446 4.6461 4.6509 5.1423 5.1433 5.2443 5.2492 13.0614 13.0614 15.1231 15.1239 15.3145 15.3170 17.4311 17.4329 k = 0.3438 0.0884 0.6124 ( 1367 PWs) bands (ev): -8.0873 -8.0870 -7.0990 -7.0986 -4.8720 -4.8718 -1.4542 -1.4541 0.3150 0.3152 2.1144 2.1163 2.8547 2.8562 4.6865 4.6913 5.1669 5.1679 5.2621 5.2670 13.1138 13.1138 15.2348 15.2356 15.3319 15.3344 17.4422 17.4440 k = 0.3477 0.0773 0.6124 ( 1370 PWs) bands (ev): -8.0824 -8.0822 -7.0866 -7.0862 -4.8864 -4.8862 -1.3068 -1.3066 0.1855 0.1857 2.0136 2.0154 2.7631 2.7645 4.7262 4.7311 5.1910 5.1920 5.2799 5.2849 13.1697 13.1697 15.3469 15.3479 15.3518 15.3546 17.4494 17.4513 k = 0.3516 0.0663 0.6124 ( 1370 PWs) bands (ev): -8.0755 -8.0752 -7.0736 -7.0732 -4.9002 -4.9000 -1.1595 -1.1594 0.0581 0.0584 1.9127 1.9145 2.6684 2.6699 4.7653 4.7702 5.2146 5.2155 5.2977 5.3027 13.2286 13.2286 15.3739 15.3764 15.4596 15.4603 17.4541 17.4560 k = 0.3555 0.0552 0.6124 ( 1370 PWs) bands (ev): -8.0664 -8.0662 -7.0600 -7.0595 -4.9135 -4.9134 -1.0129 -1.0128 -0.0668 -0.0666 1.8125 1.8142 2.5711 2.5726 4.8038 4.8087 5.2375 5.2384 5.3155 5.3206 13.2901 13.2902 15.3978 15.4003 15.5715 15.5722 17.4575 17.4595 k = 0.3594 0.0442 0.6124 ( 1370 PWs) bands (ev): -8.0553 -8.0551 -7.0457 -7.0453 -4.9266 -4.9265 -0.8677 -0.8675 -0.1892 -0.1889 1.7135 1.7152 2.4713 2.4728 4.8415 4.8465 5.2600 5.2608 5.3332 5.3383 13.3538 13.3538 15.4231 15.4255 15.6823 15.6830 17.4608 17.4629 k = 0.3633 0.0331 0.6124 ( 1370 PWs) bands (ev): -8.0422 -8.0420 -7.0308 -7.0304 -4.9396 -4.9395 -0.7246 -0.7245 -0.3086 -0.3083 1.6167 1.6183 2.3694 2.3709 4.8786 4.8836 5.2818 5.2826 5.3509 5.3560 13.4191 13.4191 15.4492 15.4517 15.7909 15.7915 17.4650 17.4672 k = 0.3672 0.0221 0.6124 ( 1364 PWs) bands (ev): -8.0270 -8.0267 -7.0152 -7.0148 -4.9527 -4.9525 -0.5847 -0.5846 -0.4248 -0.4245 1.5232 1.5248 2.2654 2.2669 4.9150 4.9200 5.3031 5.3038 5.3684 5.3735 13.4856 13.4856 15.4759 15.4784 15.8962 15.8969 17.4713 17.4735 k = 0.3711 0.0110 0.6124 ( 1364 PWs) bands (ev): -8.0097 -8.0095 -6.9989 -6.9985 -4.9659 -4.9658 -0.5377 -0.5373 -0.4496 -0.4495 1.4345 1.4360 2.1596 2.1611 4.9508 4.9558 5.3238 5.3245 5.3858 5.3909 13.5527 13.5527 15.5027 15.5051 15.9970 15.9976 17.4803 17.4826 k = 0.3750-0.0000 0.6124 ( 1364 PWs) bands (ev): -7.9904 -7.9902 -6.9820 -6.9815 -4.9797 -4.9796 -0.6469 -0.6464 -0.3214 -0.3213 1.3526 1.3541 2.0524 2.0539 4.9858 4.9909 5.3439 5.3446 5.4029 5.4081 13.6200 13.6201 15.5292 15.5316 16.0914 16.0919 17.4930 17.4953 k = 0.3789-0.0110 0.6124 ( 1364 PWs) bands (ev): -7.9691 -7.9688 -6.9643 -6.9639 -4.9941 -4.9940 -0.7520 -0.7516 -0.2028 -0.2028 1.2806 1.2820 1.9438 1.9453 5.0202 5.0253 5.3635 5.3642 5.4199 5.4251 13.6870 13.6871 15.5550 15.5574 16.1776 16.1780 17.5098 17.5121 k = 0.3828-0.0221 0.6124 ( 1364 PWs) bands (ev): -7.9457 -7.9455 -6.9460 -6.9456 -5.0093 -5.0093 -0.8530 -0.8525 -0.0981 -0.0981 1.2224 1.2236 1.8341 1.8356 5.0539 5.0590 5.3825 5.3832 5.4366 5.4418 13.7534 13.7536 15.5798 15.5821 16.2535 16.2539 17.5313 17.5337 k = 0.3867-0.0331 0.6124 ( 1364 PWs) bands (ev): -7.9205 -7.9202 -6.9271 -6.9267 -5.0257 -5.0257 -0.9493 -0.9488 -0.0126 -0.0125 1.1833 1.1845 1.7235 1.7250 5.0869 5.0920 5.4010 5.4016 5.4531 5.4583 13.8188 13.8190 15.6034 15.6056 16.3173 16.3175 17.5579 17.5603 k = 0.3906-0.0442 0.6124 ( 1364 PWs) bands (ev): -7.8931 -7.8929 -6.9075 -6.9071 -5.0434 -5.0434 -1.0409 -1.0404 0.0480 0.0482 1.1692 1.1702 1.6123 1.6137 5.1192 5.1244 5.4190 5.4196 5.4693 5.4745 13.8829 13.8831 15.6254 15.6275 16.3675 16.3676 17.5896 17.5920 k = 0.3945-0.0552 0.6124 ( 1364 PWs) bands (ev): -7.8639 -7.8636 -6.8874 -6.8870 -5.0627 -5.0627 -1.1273 -1.1268 0.0793 0.0796 1.1842 1.1851 1.5005 1.5019 5.1508 5.1559 5.4364 5.4370 5.4851 5.4903 13.9455 13.9458 15.6456 15.6477 16.4035 16.4035 17.6263 17.6288 k = 0.3984-0.0663 0.6124 ( 1370 PWs) bands (ev): -7.8326 -7.8324 -6.8668 -6.8664 -5.0838 -5.0838 -1.2084 -1.2078 0.0811 0.0815 1.2286 1.2293 1.3883 1.3898 5.1816 5.1868 5.4533 5.4538 5.5006 5.5059 14.0064 14.0067 15.6639 15.6659 16.4256 16.4257 17.6675 17.6700 k = 0.4023-0.0773 0.6124 ( 1364 PWs) bands (ev): -7.7994 -7.7992 -6.8457 -6.8453 -5.1069 -5.1068 -1.2837 -1.2831 0.0574 0.0579 1.2761 1.2775 1.2983 1.2989 5.2117 5.2169 5.4696 5.4702 5.5158 5.5210 14.0656 14.0660 15.6801 15.6821 16.4351 16.4353 17.7126 17.7151 k = 0.4062-0.0884 0.6124 ( 1358 PWs) bands (ev): -7.7643 -7.7641 -6.8242 -6.8238 -5.1322 -5.1321 -1.3532 -1.3525 0.0145 0.0151 1.1638 1.1652 1.3869 1.3874 5.2410 5.2463 5.4855 5.4860 5.5305 5.5357 14.1231 14.1236 15.6943 15.6961 16.4337 16.4341 17.7599 17.7624 k = 0.4102-0.0994 0.6124 ( 1358 PWs) bands (ev): -7.7274 -7.7271 -6.8023 -6.8019 -5.1600 -5.1599 -1.4165 -1.4158 -0.0416 -0.0410 1.0517 1.0531 1.4883 1.4887 5.2696 5.2749 5.5007 5.5012 5.5448 5.5500 14.1790 14.1796 15.7064 15.7081 16.4234 16.4238 17.8072 17.8096 k = 0.4141-0.1105 0.6124 ( 1358 PWs) bands (ev): -7.6885 -7.6883 -6.7802 -6.7798 -5.1904 -5.1903 -1.4734 -1.4727 -0.1062 -0.1055 0.9400 0.9413 1.5977 1.5980 5.2974 5.3027 5.5154 5.5159 5.5585 5.5637 14.2337 14.2343 15.7164 15.7180 16.4058 16.4062 17.8512 17.8535 k = 0.4180-0.1215 0.6124 ( 1358 PWs) bands (ev): -7.6478 -7.6476 -6.7579 -6.7576 -5.2235 -5.2233 -1.5238 -1.5231 -0.1758 -0.1752 0.8287 0.8301 1.7116 1.7119 5.3244 5.3297 5.5295 5.5300 5.5718 5.5770 14.2872 14.2879 15.7244 15.7260 16.3827 16.3831 17.8871 17.8892 k = 0.4219-0.1326 0.6124 ( 1358 PWs) bands (ev): -7.6053 -7.6051 -6.7356 -6.7352 -5.2594 -5.2593 -1.5676 -1.5668 -0.2483 -0.2476 0.7180 0.7194 1.8276 1.8278 5.3505 5.3559 5.5430 5.5435 5.5845 5.5897 14.3400 14.3408 15.7307 15.7321 16.3554 16.3558 17.9086 17.9103 k = 0.4258-0.1436 0.6124 ( 1358 PWs) bands (ev): -7.5610 -7.5608 -6.7132 -6.7128 -5.2983 -5.2981 -1.6046 -1.6038 -0.3218 -0.3211 0.6082 0.6095 1.9438 1.9440 5.3758 5.3812 5.5560 5.5564 5.5966 5.6018 14.3924 14.3933 15.7352 15.7366 16.3249 16.3253 17.9091 17.9103 k = 0.4297-0.1547 0.6124 ( 1358 PWs) bands (ev): -7.5150 -7.5147 -6.6909 -6.6906 -5.3401 -5.3399 -1.6349 -1.6340 -0.3952 -0.3945 0.4992 0.5005 2.0589 2.0591 5.4003 5.4057 5.5683 5.5687 5.6081 5.6133 14.4449 14.4459 15.7383 15.7396 16.2923 16.2927 17.8839 17.8844 k = 0.4336-0.1657 0.6124 ( 1358 PWs) bands (ev): -7.4672 -7.4669 -6.6689 -6.6685 -5.3848 -5.3846 -1.6583 -1.6574 -0.4676 -0.4670 0.3913 0.3926 2.1719 2.1721 5.4238 5.4293 5.5799 5.5804 5.6190 5.6242 14.4979 14.4989 15.7401 15.7413 16.2582 16.2586 17.8323 17.8324 k = 0.4375-0.1768 0.6124 ( 1346 PWs) bands (ev): -7.4177 -7.4174 -6.6471 -6.6468 -5.4323 -5.4321 -1.6750 -1.6741 -0.5383 -0.5377 0.2845 0.2858 2.2821 2.2822 5.4465 5.4520 5.5910 5.5915 5.6292 5.6344 14.5518 14.5530 15.7409 15.7420 16.2232 16.2236 17.7574 17.7580 k = 0.4414-0.1878 0.6124 ( 1346 PWs) bands (ev): -7.3666 -7.3663 -6.6258 -6.6255 -5.4826 -5.4824 -1.6850 -1.6841 -0.6067 -0.6062 0.1791 0.1804 2.3885 2.3886 5.4683 5.4738 5.6013 5.6018 5.6386 5.6438 14.6072 14.6084 15.7409 15.7419 16.1880 16.1883 17.6647 17.6658 k = 0.4453-0.1989 0.6124 ( 1346 PWs) bands (ev): -7.3138 -7.3135 -6.6051 -6.6048 -5.5356 -5.5353 -1.6884 -1.6875 -0.6725 -0.6720 0.0751 0.0764 2.4908 2.4909 5.4891 5.4946 5.6110 5.6115 5.6473 5.6525 14.6644 14.6656 15.7403 15.7412 16.1528 16.1531 17.5591 17.5604 k = 0.4492-0.2099 0.6124 ( 1346 PWs) bands (ev): -7.2595 -7.2592 -6.5850 -6.5848 -5.5910 -5.5907 -1.6855 -1.6845 -0.7352 -0.7347 -0.0274 -0.0261 2.5883 2.5883 5.5089 5.5145 5.6200 5.6205 5.6552 5.6604 14.7238 14.7251 15.7394 15.7402 16.1180 16.1183 17.4442 17.4458 k = 0.4531-0.2210 0.6124 ( 1355 PWs) bands (ev): -7.2037 -7.2034 -6.5658 -6.5656 -5.6487 -5.6484 -1.6763 -1.6753 -0.7945 -0.7940 -0.1282 -0.1269 2.6806 2.6806 5.5277 5.5333 5.6282 5.6287 5.6622 5.6674 14.7858 14.7872 15.7384 15.7391 16.0840 16.0843 17.3228 17.3247 k = 0.4570-0.2320 0.6124 ( 1355 PWs) bands (ev): -7.1465 -7.1462 -6.5476 -6.5473 -5.7085 -5.7082 -1.6611 -1.6601 -0.8501 -0.8497 -0.2271 -0.2259 2.7671 2.7672 5.5456 5.5512 5.6357 5.6363 5.6684 5.6736 14.8508 14.8523 15.7375 15.7382 16.0510 16.0512 17.1972 17.1992 k = 0.4609-0.2431 0.6124 ( 1358 PWs) bands (ev): -7.0878 -7.0875 -6.5304 -6.5301 -5.7701 -5.7698 -1.6401 -1.6391 -0.9017 -0.9013 -0.3242 -0.3230 2.8476 2.8477 5.5624 5.5680 5.6426 5.6432 5.6738 5.6789 14.9191 14.9207 15.7371 15.7377 16.0191 16.0193 17.0689 17.0709 k = 0.4648-0.2541 0.6124 ( 1358 PWs) bands (ev): -7.0278 -7.0275 -6.5143 -6.5141 -5.8334 -5.8331 -1.6135 -1.6125 -0.9492 -0.9488 -0.4192 -0.4179 2.9217 2.9217 5.5781 5.5838 5.6487 5.6494 5.6782 5.6833 14.9910 14.9926 15.7372 15.7377 15.9886 15.9888 16.9391 16.9412 k = 0.4688-0.2652 0.6124 ( 1352 PWs) bands (ev): -6.9665 -6.9662 -6.4996 -6.4994 -5.8981 -5.8978 -1.5815 -1.5805 -0.9922 -0.9918 -0.5119 -0.5107 2.9890 2.9890 5.5929 5.5986 5.6541 5.6549 5.6817 5.6867 15.0667 15.0684 15.7381 15.7386 15.9596 15.9598 16.8088 16.8109 k = 0.4727-0.2762 0.6124 ( 1346 PWs) bands (ev): -6.9040 -6.9037 -6.4863 -6.4861 -5.9640 -5.9636 -1.5444 -1.5434 -1.0306 -1.0303 -0.6024 -0.6012 3.0492 3.0492 5.6065 5.6123 5.6589 5.6598 5.6842 5.6892 15.1464 15.1482 15.7399 15.7404 15.9323 15.9325 16.6788 16.6809 k = 0.4766-0.2873 0.6124 ( 1346 PWs) bands (ev): -6.8404 -6.8401 -6.4745 -6.4744 -6.0308 -6.0305 -1.5024 -1.5014 -1.0642 -1.0640 -0.6905 -0.6893 3.1019 3.1019 5.6191 5.6249 5.6629 5.6639 5.6858 5.6907 15.2302 15.2321 15.7429 15.7433 15.9067 15.9069 16.5498 16.5520 k = 0.4805-0.2983 0.6124 ( 1346 PWs) bands (ev): -6.7758 -6.7755 -6.4644 -6.4643 -6.0984 -6.0981 -1.4557 -1.4547 -1.0929 -1.0927 -0.7759 -0.7747 3.1470 3.1470 5.6305 5.6364 5.6662 5.6674 5.6863 5.6911 15.3182 15.3201 15.7472 15.7476 15.8829 15.8830 16.4225 16.4246 k = 0.4844-0.3094 0.6124 ( 1352 PWs) bands (ev): -6.7102 -6.7099 -6.4560 -6.4559 -6.1666 -6.1663 -1.4046 -1.4036 -1.1166 -1.1165 -0.8587 -0.8575 3.1841 3.1842 5.6408 5.6469 5.6688 5.6703 5.6859 5.6905 15.4105 15.4124 15.7529 15.7532 15.8609 15.8611 16.2973 16.2995 k = 0.4883-0.3204 0.6124 ( 1352 PWs) bands (ev): -6.6439 -6.6435 -6.4494 -6.4493 -6.2351 -6.2348 -1.3493 -1.3482 -1.1352 -1.1350 -0.9386 -0.9374 3.2133 3.2133 5.6499 5.6562 5.6707 5.6726 5.6845 5.6889 15.5068 15.5088 15.7602 15.7605 15.8409 15.8410 16.1749 16.1770 k = 0.4922-0.3315 0.6124 ( 1355 PWs) bands (ev): -6.5768 -6.5764 -6.4446 -6.4446 -6.3038 -6.3034 -1.2899 -1.2887 -1.1484 -1.1484 -1.0155 -1.0143 3.2341 3.2341 5.6578 5.6644 5.6717 5.6745 5.6823 5.6862 15.6071 15.6091 15.7691 15.7693 15.8227 15.8229 16.0558 16.0579 k = 0.4961-0.3425 0.6124 ( 1367 PWs) bands (ev): -6.5091 -6.5088 -6.4417 -6.4417 -6.3724 -6.3721 -1.2266 -1.2255 -1.1565 -1.1564 -1.0893 -1.0881 3.2467 3.2467 5.6643 5.6714 5.6715 5.6759 5.6797 5.6823 15.7099 15.7119 15.7797 15.7799 15.8065 15.8067 15.9415 15.9435 k = 0.5000-0.3536 0.6124 ( 1368 PWs) bands (ev): -6.4411 -6.4411 -6.4406 -6.4406 -6.4406 -6.4406 -1.1597 -1.1597 -1.1597 -1.1597 -1.1580 -1.1580 3.2509 3.2509 5.6691 5.6691 5.6775 5.6775 5.6775 5.6775 15.7920 15.7920 15.7924 15.7924 15.7924 15.7924 15.8574 15.8574 k = 0.2500 0.3536 0.6124 ( 1400 PWs) bands (ev): -7.5721 -7.5717 -7.5717 -7.5717 -4.1548 -4.1548 -4.1548 -4.1541 3.3030 3.3068 3.3068 3.3068 3.6961 3.6962 3.6962 3.7007 4.8740 4.8753 4.8753 4.8753 13.2291 13.2291 13.2291 13.2299 16.0410 16.0425 16.0425 16.0425 k = 0.2432 0.3440 0.6124 ( 1400 PWs) bands (ev): -7.6189 -7.6187 -7.5257 -7.5255 -4.2010 -4.2007 -4.1041 -4.1038 3.2633 3.2648 3.3256 3.3278 3.6829 3.6854 3.7237 3.7257 4.8557 4.8563 4.8938 4.8944 13.1845 13.1849 13.2742 13.2747 16.0099 16.0107 16.0699 16.0705 k = 0.2365 0.3344 0.6124 ( 1400 PWs) bands (ev): -7.6664 -7.6663 -7.4806 -7.4804 -4.2426 -4.2422 -4.0494 -4.0490 3.2062 3.2072 3.3225 3.3247 3.6874 3.6901 3.7600 3.7614 4.8376 4.8382 4.9124 4.9130 13.1410 13.1414 13.3196 13.3201 15.9798 15.9806 16.0868 16.0870 k = 0.2297 0.3249 0.6124 ( 1384 PWs) bands (ev): -7.7143 -7.7141 -7.4367 -7.4365 -4.2792 -4.2788 -3.9906 -3.9902 3.1374 3.1382 3.2985 3.3006 3.7073 3.7098 3.8004 3.8014 4.8212 4.8216 4.9299 4.9305 13.0990 13.0993 13.3649 13.3654 15.9545 15.9553 16.0862 16.0864 k = 0.2230 0.3153 0.6124 ( 1376 PWs) bands (ev): -7.7623 -7.7622 -7.3945 -7.3943 -4.3106 -4.3102 -3.9281 -3.9278 3.0597 3.0602 3.2599 3.2617 3.7364 3.7385 3.8421 3.8427 4.8068 4.8072 4.9457 4.9463 13.0590 13.0593 13.4097 13.4102 15.9356 15.9364 16.0688 16.0694 k = 0.2162 0.3058 0.6124 ( 1376 PWs) bands (ev): -7.8103 -7.8102 -7.3541 -7.3539 -4.3366 -4.3362 -3.8623 -3.8620 2.9745 2.9748 3.2121 3.2136 3.7695 3.7713 3.8831 3.8834 4.7954 4.7957 4.9591 4.9597 13.0214 13.0216 13.4539 13.4544 15.9239 15.9246 16.0404 16.0414 k = 0.2095 0.2962 0.6124 ( 1368 PWs) bands (ev): -7.8580 -7.8579 -7.3158 -7.3156 -4.3569 -4.3565 -3.7933 -3.7929 2.8829 2.8831 3.1586 3.1598 3.8035 3.8051 3.9222 3.9222 4.7876 4.7877 4.9699 4.9704 12.9866 12.9868 13.4972 13.4978 15.9197 15.9204 16.0063 16.0075 k = 0.2027 0.2867 0.6124 ( 1366 PWs) bands (ev): -7.9054 -7.9052 -7.2798 -7.2796 -4.3714 -4.3710 -3.7212 -3.7209 2.7856 2.7856 3.1012 3.1022 3.8369 3.8383 3.9581 3.9583 4.7839 4.7840 4.9774 4.9779 12.9552 12.9553 13.5396 13.5402 15.9231 15.9238 15.9697 15.9710 k = 0.1959 0.2771 0.6124 ( 1370 PWs) bands (ev): -7.9522 -7.9520 -7.2464 -7.2462 -4.3797 -4.3793 -3.6464 -3.6461 2.6831 2.6831 3.0411 3.0420 3.8688 3.8700 3.9902 3.9906 4.7848 4.7850 4.9815 4.9819 12.9273 12.9275 13.5810 13.5815 15.9321 15.9331 15.9347 15.9349 k = 0.1892 0.2676 0.6124 ( 1370 PWs) bands (ev): -7.9983 -7.9981 -7.2157 -7.2155 -4.3819 -4.3815 -3.5690 -3.5687 2.5761 2.5761 2.9791 2.9799 3.8989 3.8998 4.0180 4.0186 4.7909 4.7912 4.9818 4.9821 12.9035 12.9036 13.6212 13.6217 15.8956 15.8970 15.9521 15.9527 k = 0.1824 0.2580 0.6124 ( 1370 PWs) bands (ev): -8.0435 -8.0434 -7.1880 -7.1877 -4.3777 -4.3773 -3.4892 -3.4889 2.4650 2.4651 2.9155 2.9161 3.9269 3.9277 4.0412 4.0420 4.8022 4.8027 4.9783 4.9786 12.8837 12.8838 13.6602 13.6608 15.8597 15.8613 15.9771 15.9777 k = 0.1757 0.2484 0.6124 ( 1368 PWs) bands (ev): -8.0879 -8.0877 -7.1631 -7.1629 -4.3672 -4.3668 -3.4072 -3.4069 2.3503 2.3504 2.8506 2.8511 3.9529 3.9535 4.0597 4.0605 4.8188 4.8194 4.9710 4.9711 12.8683 12.8684 13.6982 13.6987 15.8252 15.8268 16.0086 16.0092 k = 0.1689 0.2389 0.6124 ( 1360 PWs) bands (ev): -8.1311 -8.1310 -7.1413 -7.1411 -4.3502 -4.3498 -3.3232 -3.3229 2.2324 2.2325 2.7846 2.7850 3.9768 3.9773 4.0735 4.0745 4.8405 4.8411 4.9598 4.9599 12.8574 12.8574 13.7350 13.7354 15.7923 15.7939 16.0462 16.0468 k = 0.1622 0.2293 0.6124 ( 1364 PWs) bands (ev): -8.1733 -8.1732 -7.1225 -7.1223 -4.3271 -4.3267 -3.2374 -3.2372 2.1117 2.1118 2.7175 2.7180 3.9989 3.9991 4.0831 4.0842 4.8665 4.8673 4.9449 4.9449 12.8508 12.8508 13.7706 13.7710 15.7609 15.7626 16.0893 16.0899 k = 0.1554 0.2198 0.6124 ( 1360 PWs) bands (ev): -8.2142 -8.2141 -7.1067 -7.1065 -4.2978 -4.2974 -3.1501 -3.1498 1.9888 1.9889 2.6496 2.6500 4.0190 4.0191 4.0890 4.0901 4.8964 4.8972 4.9265 4.9266 12.8486 12.8486 13.8051 13.8055 15.7311 15.7328 16.1374 16.1380 k = 0.1486 0.2102 0.6124 ( 1360 PWs) bands (ev): -8.2538 -8.2537 -7.0938 -7.0935 -4.2626 -4.2622 -3.0614 -3.0611 1.8639 1.8640 2.5809 2.5812 4.0373 4.0373 4.0918 4.0929 4.9047 4.9050 4.9296 4.9303 12.8505 12.8506 13.8386 13.8390 15.7028 15.7045 16.1897 16.1903 k = 0.1419 0.2007 0.6124 ( 1364 PWs) bands (ev): -8.2921 -8.2920 -7.0835 -7.0833 -4.2218 -4.2214 -2.9716 -2.9713 1.7376 1.7378 2.5114 2.5116 4.0538 4.0540 4.0919 4.0930 4.8804 4.8808 4.9649 4.9657 12.8566 12.8566 13.8710 13.8713 15.6759 15.6776 16.2455 16.2462 k = 0.1351 0.1911 0.6124 ( 1356 PWs) bands (ev): -8.3289 -8.3288 -7.0757 -7.0755 -4.1757 -4.1753 -2.8808 -2.8806 1.6104 1.6105 2.4412 2.4414 4.0687 4.0689 4.0900 4.0911 4.8537 4.8542 5.0021 5.0028 12.8664 12.8664 13.9024 13.9027 15.6501 15.6518 16.3038 16.3046 k = 0.1284 0.1816 0.6124 ( 1360 PWs) bands (ev): -8.3642 -8.3641 -7.0703 -7.0701 -4.1247 -4.1243 -2.7894 -2.7892 1.4825 1.4826 2.3704 2.3706 4.0817 4.0822 4.0868 4.0878 4.8250 4.8256 5.0402 5.0410 12.8797 12.8797 13.9329 13.9332 15.6253 15.6271 16.3637 16.3644 k = 0.1216 0.1720 0.6124 ( 1360 PWs) bands (ev): -8.3980 -8.3979 -7.0669 -7.0667 -4.0692 -4.0688 -2.6977 -2.6975 1.3545 1.3546 2.2991 2.2993 4.0817 4.0827 4.0939 4.0944 4.7949 4.7956 5.0789 5.0797 12.8962 12.8962 13.9624 13.9627 15.6014 15.6031 16.4238 16.4246 k = 0.1149 0.1624 0.6124 ( 1360 PWs) bands (ev): -8.4301 -8.4301 -7.0653 -7.0651 -4.0096 -4.0093 -2.6059 -2.6057 1.2268 1.2268 2.2275 2.2276 4.0762 4.0772 4.1041 4.1047 4.7639 4.7647 5.1177 5.1184 12.9155 12.9156 13.9911 13.9913 15.5780 15.5797 16.4825 16.4833 k = 0.1081 0.1529 0.6124 ( 1364 PWs) bands (ev): -8.4607 -8.4606 -7.0652 -7.0651 -3.9466 -3.9463 -2.5144 -2.5142 1.0998 1.0999 2.1557 2.1558 4.0702 4.0711 4.1128 4.1136 4.7325 4.7333 5.1560 5.1567 12.9373 12.9373 14.0190 14.0191 15.5550 15.5567 16.5380 16.5388 k = 0.1014 0.1433 0.6124 ( 1360 PWs) bands (ev): -8.4895 -8.4895 -7.0665 -7.0663 -3.8805 -3.8802 -2.4235 -2.4233 0.9742 0.9743 2.0839 2.0840 4.0638 4.0647 4.1202 4.1210 4.7012 4.7021 5.1936 5.1942 12.9611 12.9611 14.0460 14.0462 15.5322 15.5339 16.5880 16.5889 k = 0.0946 0.1338 0.6124 ( 1360 PWs) bands (ev): -8.5167 -8.5166 -7.0688 -7.0686 -3.8122 -3.8119 -2.3336 -2.3334 0.8504 0.8504 2.0123 2.0124 4.0573 4.0581 4.1261 4.1271 4.6704 4.6714 5.2301 5.2307 12.9865 12.9865 14.0723 14.0724 15.5096 15.5112 16.6304 16.6313 k = 0.0878 0.1242 0.6124 ( 1360 PWs) bands (ev): -8.5420 -8.5420 -7.0719 -7.0718 -3.7420 -3.7418 -2.2452 -2.2450 0.7290 0.7290 1.9414 1.9415 4.0507 4.0515 4.1307 4.1317 4.6407 4.6418 5.2651 5.2657 13.0130 13.0130 14.0978 14.0979 15.4869 15.4884 16.6629 16.6638 k = 0.0811 0.1147 0.6124 ( 1366 PWs) bands (ev): -8.5657 -8.5656 -7.0757 -7.0756 -3.6709 -3.6706 -2.1588 -2.1586 0.6105 0.6105 1.8714 1.8715 4.0443 4.0450 4.1339 4.1350 4.6125 4.6136 5.2986 5.2991 13.0402 13.0402 14.1225 14.1225 15.4642 15.4657 16.6844 16.6852 k = 0.0743 0.1051 0.6124 ( 1366 PWs) bands (ev): -8.5875 -8.5874 -7.0798 -7.0797 -3.5994 -3.5991 -2.0749 -2.0747 0.4958 0.4958 1.8029 1.8030 4.0382 4.0388 4.1358 4.1370 4.5861 4.5873 5.3301 5.3306 13.0676 13.0676 14.1463 14.1463 15.4416 15.4430 16.6948 16.6955 k = 0.0676 0.0956 0.6124 ( 1362 PWs) bands (ev): -8.6075 -8.6074 -7.0842 -7.0841 -3.5284 -3.5282 -1.9941 -1.9940 0.3856 0.3856 1.7364 1.7365 4.0324 4.0330 4.1365 4.1377 4.5619 4.5631 5.3596 5.3601 13.0948 13.0948 14.1693 14.1693 15.4191 15.4204 16.6954 16.6961 k = 0.0608 0.0860 0.6124 ( 1364 PWs) bands (ev): -8.6256 -8.6256 -7.0886 -7.0885 -3.4589 -3.4587 -1.9172 -1.9171 0.2806 0.2806 1.6726 1.6726 4.0269 4.0275 4.1361 4.1373 4.5401 4.5413 5.3868 5.3872 13.1212 13.1212 14.1911 14.1911 15.3970 15.3982 16.6883 16.6889 k = 0.0541 0.0764 0.6124 ( 1364 PWs) bands (ev): -8.6419 -8.6419 -7.0930 -7.0929 -3.3918 -3.3916 -1.8449 -1.8448 0.1820 0.1820 1.6120 1.6120 4.0219 4.0224 4.1348 4.1359 4.5208 4.5219 5.4116 5.4120 13.1464 13.1465 14.2117 14.2118 15.3756 15.3767 16.6759 16.6764 k = 0.0473 0.0669 0.6124 ( 1362 PWs) bands (ev): -8.6563 -8.6563 -7.0971 -7.0970 -3.3282 -3.3280 -1.7781 -1.7779 0.0906 0.0906 1.5555 1.5556 4.0175 4.0179 4.1327 4.1337 4.5041 4.5052 5.4338 5.4341 13.1700 13.1701 14.2310 14.2310 15.3551 15.3561 16.6603 16.6608 k = 0.0405 0.0573 0.6124 ( 1366 PWs) bands (ev): -8.6688 -8.6688 -7.1009 -7.1008 -3.2693 -3.2691 -1.7175 -1.7174 0.0077 0.0078 1.5040 1.5040 4.0135 4.0138 4.1301 4.1311 4.4900 4.4910 5.4533 5.4536 13.1915 13.1915 14.2485 14.2486 15.3361 15.3370 16.6435 16.6439 k = 0.0338 0.0478 0.6124 ( 1360 PWs) bands (ev): -8.6794 -8.6794 -7.1043 -7.1042 -3.2164 -3.2162 -1.6641 -1.6640 -0.0654 -0.0654 1.4583 1.4584 4.0101 4.0104 4.1273 4.1282 4.4784 4.4793 5.4700 5.4703 13.2105 13.2105 14.2641 14.2642 15.3189 15.3196 16.6269 16.6273 k = 0.0270 0.0382 0.6124 ( 1360 PWs) bands (ev): -8.6881 -8.6881 -7.1071 -7.1071 -3.1707 -3.1706 -1.6189 -1.6188 -0.1276 -0.1276 1.4194 1.4194 4.0073 4.0075 4.1246 4.1253 4.4692 4.4699 5.4838 5.4840 13.2266 13.2266 14.2774 14.2775 15.3040 15.3046 16.6119 16.6122 k = 0.0203 0.0287 0.6124 ( 1360 PWs) bands (ev): -8.6949 -8.6949 -7.1094 -7.1094 -3.1335 -3.1335 -1.5827 -1.5826 -0.1776 -0.1776 1.3881 1.3881 4.0051 4.0053 4.1222 4.1227 4.4623 4.4628 5.4946 5.4948 13.2395 13.2395 14.2882 14.2883 15.2919 15.2923 16.5993 16.5995 k = 0.0135 0.0191 0.6124 ( 1356 PWs) bands (ev): -8.6997 -8.6997 -7.1111 -7.1111 -3.1060 -3.1060 -1.5561 -1.5561 -0.2142 -0.2142 1.3651 1.3651 4.0035 4.0037 4.1203 4.1207 4.4574 4.4578 5.5024 5.5025 13.2489 13.2489 14.2962 14.2962 15.2829 15.2832 16.5898 16.5900 k = 0.0068 0.0096 0.6124 ( 1352 PWs) bands (ev): -8.7026 -8.7026 -7.1121 -7.1121 -3.0891 -3.0891 -1.5400 -1.5399 -0.2366 -0.2366 1.3510 1.3510 4.0026 4.0027 4.1192 4.1194 4.4546 4.4548 5.5071 5.5072 13.2546 13.2546 14.3011 14.3011 15.2774 15.2776 16.5840 16.5840 k = 0.0000 0.0000 0.6124 ( 1352 PWs) bands (ev): -8.7036 -8.7036 -7.1124 -7.1124 -3.0834 -3.0834 -1.5345 -1.5345 -0.2441 -0.2441 1.3463 1.3463 4.0023 4.0023 4.1188 4.1188 4.4538 4.4538 5.5087 5.5087 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5820 16.5820 Writing output data file HC.save init_run : 1.65s CPU 10.17s WALL ( 1 calls) electrons : 128.20s CPU 131.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.12s WALL ( 1 calls) potinit : 0.31s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 128.16s CPU 131.15s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.93s WALL ( 1 calls) v_h : 0.02s CPU 0.07s WALL ( 1 calls) v_xc : 0.07s CPU 0.52s WALL ( 1 calls) newd : 0.08s CPU 0.34s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 351 calls) cegterg : 113.54s CPU 114.38s WALL ( 598 calls) Called by sum_band: Called by *egterg: h_psi : 52.32s CPU 55.72s WALL ( 9819 calls) s_psi : 1.87s CPU 2.65s WALL ( 9819 calls) g_psi : 0.07s CPU 0.13s WALL ( 8870 calls) cdiaghg : 45.92s CPU 44.01s WALL ( 9221 calls) cegterg:over : 9.48s CPU 8.05s WALL ( 8870 calls) cegterg:upda : 0.34s CPU 1.25s WALL ( 8870 calls) cegterg:last : 0.43s CPU 0.92s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 42.89s CPU 47.09s WALL ( 9819 calls) h_psi:vnl : 9.40s CPU 8.53s WALL ( 9819 calls) add_vuspsi : 0.87s CPU 2.05s WALL ( 9819 calls) General routines calbec : 8.50s CPU 6.40s WALL ( 9819 calls) fft : 0.16s CPU 1.61s WALL ( 19 calls) ffts : 0.00s CPU 0.06s WALL ( 4 calls) fftw : 40.75s CPU 44.52s WALL ( 564948 calls) interpolate : 0.04s CPU 0.10s WALL ( 4 calls) davcio : 0.02s CPU 0.88s WALL ( 702 calls) Parallel routines fft_scatter : 33.36s CPU 36.38s WALL ( 564971 calls) PWSCF : 2m36.08s CPU 3m58.36s WALL This run was terminated on: 16:41:59 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=