Program PWSCF v.5.1.1 starts on 26Aug2015 at 8:22:45 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: ./InP.save/ file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 15 4 400 257 41 Max 20 16 5 406 271 46 Sum 955 721 211 19339 12627 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.9693 a.u. unit-cell volume = 357.8899 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.969324 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 In 13.00 114.81800 In( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028329 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028329 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028329 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028329 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028329 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028329 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028329 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028329 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028329 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028329 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028329 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028329 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028329 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028329 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028329 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028329 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028329 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028329 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028329 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028329 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028329 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028329 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028329 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028329 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028329 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028329 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028329 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028329 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028329 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028329 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028329 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028329 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028329 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028329 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028329 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028329 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028329 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028329 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028329 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028329 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028329 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028329 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028329 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028329 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028329 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028329 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028329 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028329 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028329 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028329 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028329 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028329 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028329 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028329 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028329 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028329 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028329 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028329 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028329 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028329 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028329 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028329 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028329 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028329 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028329 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028329 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028329 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028329 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028329 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028329 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028329 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028329 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028329 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028329 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028329 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028329 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028329 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028329 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028329 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028329 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028329 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028329 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028329 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028329 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028329 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028329 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028329 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028329 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028329 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028329 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028329 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028329 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028329 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028329 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028329 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028329 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028329 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028329 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028329 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028329 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028329 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028329 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028329 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028329 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028329 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028329 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028329 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028329 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028329 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028329 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028329 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028329 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028329 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028329 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028329 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028329 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028329 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028329 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028329 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028329 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028329 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028329 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028329 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028329 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028329 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028329 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028329 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028329 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028329 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028329 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028329 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028329 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028329 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028329 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028329 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028329 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028329 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028329 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028329 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028329 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028329 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028329 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028329 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028329 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028329 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028329 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028329 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028329 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028329 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028329 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028329 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028329 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028329 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028329 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028329 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028329 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028329 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028329 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028329 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028329 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028329 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028329 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028329 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028329 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028329 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028329 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028329 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028329 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028329 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028329 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028329 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028329 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028329 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028329 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028329 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028329 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028329 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028329 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028329 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028329 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028329 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028329 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028329 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028329 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028329 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028329 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028329 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028329 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028329 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028329 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028329 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028329 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028329 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028329 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028329 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028329 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028329 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028329 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028329 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028329 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028329 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028329 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028329 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028329 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028329 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028329 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028329 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028329 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028329 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028329 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028329 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028329 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028329 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028329 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028329 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028329 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028329 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028329 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028329 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028329 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028329 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028329 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028329 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028329 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028329 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028329 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028329 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028329 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028329 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028329 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 262) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028329 k( 263) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028329 k( 264) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028329 k( 265) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028329 k( 266) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028329 k( 267) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028329 k( 268) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028329 k( 269) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028329 k( 270) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028329 k( 271) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028329 k( 272) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028329 k( 273) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028329 k( 274) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028329 k( 275) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028329 k( 276) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028329 k( 277) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028329 k( 278) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028329 k( 279) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028329 k( 280) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028329 k( 281) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028329 k( 282) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028329 k( 283) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028329 k( 284) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028329 k( 285) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028329 k( 286) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028329 k( 287) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028329 k( 288) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028329 k( 289) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028329 k( 290) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028329 k( 291) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028329 k( 292) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028329 k( 293) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028329 k( 294) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028329 k( 295) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028329 k( 296) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028329 k( 297) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028329 k( 298) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028329 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 301) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028329 k( 302) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028329 k( 303) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028329 k( 304) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028329 k( 305) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028329 k( 306) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028329 k( 307) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028329 k( 308) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028329 k( 309) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028329 k( 310) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028329 k( 311) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028329 k( 312) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028329 k( 313) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028329 k( 314) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028329 k( 315) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028329 k( 316) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028329 k( 317) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028329 k( 318) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028329 k( 319) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028329 k( 320) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028329 k( 321) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028329 k( 322) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028329 k( 323) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028329 k( 324) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028329 k( 325) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028329 k( 326) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028329 k( 327) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028329 k( 328) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028329 k( 329) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028329 k( 330) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028329 k( 331) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028329 k( 332) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028329 k( 333) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 334) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 335) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028329 k( 336) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028329 k( 337) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028329 k( 338) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028329 k( 339) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028329 k( 340) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028329 k( 341) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028329 k( 342) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028329 k( 343) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028329 k( 344) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028329 k( 345) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028329 k( 346) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028329 k( 347) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028329 k( 348) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028329 k( 349) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028329 k( 350) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028329 k( 351) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028329 k( 352) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028329 k( 353) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028329 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028329 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028329 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028329 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028329 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028329 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0000000 0.0849057), wk = 0.0028329 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028329 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028329 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028329 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028329 k( 18) = ( 0.1603774 0.0000000 0.1603774), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0000000 0.1698113), wk = 0.0028329 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028329 k( 21) = ( 0.1886792 0.0000000 0.1886793), wk = 0.0028329 k( 22) = ( 0.1981132 0.0000000 0.1981132), wk = 0.0028329 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028329 k( 24) = ( 0.2169811 -0.0000000 0.2169811), wk = 0.0028329 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028329 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028329 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028329 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028329 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028329 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028329 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028329 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028329 k( 33) = ( 0.3018868 0.0000000 0.3018868), wk = 0.0028329 k( 34) = ( 0.3113207 0.0000000 0.3113208), wk = 0.0028329 k( 35) = ( 0.3207547 0.0000000 0.3207547), wk = 0.0028329 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028329 k( 37) = ( 0.3396226 -0.0000000 0.3396226), wk = 0.0028329 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028329 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028329 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028329 k( 41) = ( 0.3773585 0.0000000 0.3773585), wk = 0.0028329 k( 42) = ( 0.3867925 0.0000000 0.3867924), wk = 0.0028329 k( 43) = ( 0.3962264 0.0000000 0.3962264), wk = 0.0028329 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028329 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028329 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028329 k( 47) = ( 0.4339623 -0.0000000 0.4339623), wk = 0.0028329 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028329 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028329 k( 50) = ( 0.4622641 0.0000000 0.4622642), wk = 0.0028329 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028329 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028329 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028329 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028329 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028329 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028329 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028329 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028329 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028329 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028329 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028329 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028329 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028329 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028329 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028329 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028329 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028329 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028329 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028329 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028329 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028329 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028329 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028329 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028329 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028329 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028329 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028329 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028329 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028329 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028329 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028329 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028329 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028329 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028329 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028329 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028329 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028329 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028329 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028329 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028329 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028329 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028329 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028329 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028329 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028329 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028329 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028329 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028329 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028329 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028329 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028329 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028329 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028329 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028329 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028329 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028329 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028329 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028329 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028329 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028329 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028329 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028329 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028329 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028329 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028329 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028329 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028329 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028329 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028329 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028329 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028329 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028329 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028329 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028329 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028329 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028329 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028329 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028329 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028329 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028329 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028329 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028329 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028329 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028329 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028329 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028329 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028329 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028329 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028329 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028329 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028329 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028329 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028329 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028329 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028329 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028329 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028329 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028329 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028329 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028329 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028329 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028329 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028329 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028329 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028329 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028329 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028329 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028329 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028329 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028329 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028329 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028329 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028329 k( 173) = ( 0.1413043 0.1413044 0.1413044), wk = 0.0028329 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028329 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028329 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028329 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028329 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028329 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028329 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028329 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028329 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028329 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028329 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028329 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028329 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028329 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028329 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028329 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028329 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028329 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028329 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028329 k( 193) = ( 0.3586956 0.3586956 0.3586957), wk = 0.0028329 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028329 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028329 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028329 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028329 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028329 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028329 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028329 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028329 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028329 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028329 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028329 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028329 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028329 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028329 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028329 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028329 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028329 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028329 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028329 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028329 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028329 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028329 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028329 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028329 k( 220) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028329 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028329 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028329 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028329 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028329 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028329 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028329 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028329 k( 228) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028329 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028329 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028329 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028329 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028329 k( 233) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028329 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028329 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028329 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028329 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028329 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028329 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028329 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028329 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028329 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028329 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028329 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028329 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028329 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028329 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028329 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028329 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028329 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028329 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028329 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028329 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028329 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028329 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028329 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028329 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028329 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 262) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028329 k( 263) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028329 k( 264) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028329 k( 265) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028329 k( 266) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028329 k( 267) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028329 k( 268) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028329 k( 269) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028329 k( 270) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028329 k( 271) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028329 k( 272) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028329 k( 273) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028329 k( 274) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028329 k( 275) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028329 k( 276) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028329 k( 277) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028329 k( 278) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028329 k( 279) = ( 0.5000000 0.3684211 0.6315789), wk = 0.0028329 k( 280) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028329 k( 281) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028329 k( 282) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028329 k( 283) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028329 k( 284) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028329 k( 285) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028329 k( 286) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028329 k( 287) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028329 k( 288) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028329 k( 289) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028329 k( 290) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028329 k( 291) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028329 k( 292) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028329 k( 293) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028329 k( 294) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028329 k( 295) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028329 k( 296) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028329 k( 297) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028329 k( 298) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028329 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 301) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028329 k( 302) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028329 k( 303) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028329 k( 304) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028329 k( 305) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028329 k( 306) = ( 0.4772727 0.4772727 0.5454546), wk = 0.0028329 k( 307) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028329 k( 308) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028329 k( 309) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028329 k( 310) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028329 k( 311) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028329 k( 312) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028329 k( 313) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028329 k( 314) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028329 k( 315) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028329 k( 316) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028329 k( 317) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028329 k( 318) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028329 k( 319) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028329 k( 320) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028329 k( 321) = ( 0.4204545 0.4204546 0.6590909), wk = 0.0028329 k( 322) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028329 k( 323) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028329 k( 324) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028329 k( 325) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028329 k( 326) = ( 0.4015151 0.4015152 0.6969697), wk = 0.0028329 k( 327) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028329 k( 328) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028329 k( 329) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028329 k( 330) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028329 k( 331) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028329 k( 332) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028329 k( 333) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 334) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 335) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028329 k( 336) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028329 k( 337) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028329 k( 338) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028329 k( 339) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028329 k( 340) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028329 k( 341) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028329 k( 342) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028329 k( 343) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028329 k( 344) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028329 k( 345) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028329 k( 346) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028329 k( 347) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028329 k( 348) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028329 k( 349) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028329 k( 350) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028329 k( 351) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028329 k( 352) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028329 k( 353) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 Dense grid: 19339 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 26) NL pseudopotentials 0.03 Mb ( 39, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 403) G-vector shells 0.00 Mb ( 177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 78, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./InP.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.3 secs Computing kpt #: 2 total cpu time spent up to now is 40.6 secs Computing kpt #: 3 total cpu time spent up to now is 40.9 secs Computing kpt #: 4 total cpu time spent up to now is 41.1 secs Computing kpt #: 5 total cpu time spent up to now is 41.4 secs Computing kpt #: 6 total cpu time spent up to now is 41.7 secs Computing kpt #: 7 total cpu time spent up to now is 42.0 secs Computing kpt #: 8 total cpu time spent up to now is 42.2 secs Computing kpt #: 9 total cpu time spent up to now is 42.5 secs Computing kpt #: 10 total cpu time spent up to now is 42.7 secs Computing kpt #: 11 total cpu time spent up to now is 43.0 secs Computing kpt #: 12 total cpu time spent up to now is 43.3 secs Computing kpt #: 13 total cpu time spent up to now is 43.5 secs Computing kpt #: 14 total cpu time spent up to now is 43.8 secs Computing kpt #: 15 total cpu time spent up to now is 44.0 secs Computing kpt #: 16 total cpu time spent up to now is 44.3 secs Computing kpt #: 17 total cpu time spent up to now is 44.6 secs Computing kpt #: 18 total cpu time spent up to now is 44.9 secs Computing kpt #: 19 total cpu time spent up to now is 45.1 secs Computing kpt #: 20 total cpu time spent up to now is 45.4 secs Computing kpt #: 21 total cpu time spent up to now is 45.7 secs Computing kpt #: 22 total cpu time spent up to now is 46.0 secs Computing kpt #: 23 total cpu time spent up to now is 46.3 secs Computing kpt #: 24 total cpu time spent up to now is 46.6 secs Computing kpt #: 25 total cpu time spent up to now is 47.0 secs Computing kpt #: 26 total cpu time spent up to now is 47.4 secs Computing kpt #: 27 total cpu time spent up to now is 47.8 secs Computing kpt #: 28 total cpu time spent up to now is 48.1 secs Computing kpt #: 29 total cpu time spent up to now is 48.5 secs Computing kpt #: 30 total cpu time spent up to now is 48.9 secs Computing kpt #: 31 total cpu time spent up to now is 49.3 secs Computing kpt #: 32 total cpu time spent up to now is 49.6 secs Computing kpt #: 33 total cpu time spent up to now is 50.1 secs Computing kpt #: 34 total cpu time spent up to now is 50.5 secs Computing kpt #: 35 total cpu time spent up to now is 50.9 secs Computing kpt #: 36 total cpu time spent up to now is 51.4 secs Computing kpt #: 37 total cpu time spent up to now is 51.8 secs Computing kpt #: 38 total cpu time spent up to now is 52.2 secs Computing kpt #: 39 total cpu time spent up to now is 52.6 secs Computing kpt #: 40 total cpu time spent up to now is 53.0 secs Computing kpt #: 41 total cpu time spent up to now is 53.4 secs Computing kpt #: 42 total cpu time spent up to now is 53.8 secs Computing kpt #: 43 total cpu time spent up to now is 54.2 secs Computing kpt #: 44 total cpu time spent up to now is 54.6 secs Computing kpt #: 45 total cpu time spent up to now is 55.0 secs Computing kpt #: 46 total cpu time spent up to now is 55.4 secs Computing kpt #: 47 total cpu time spent up to now is 55.8 secs Computing kpt #: 48 total cpu time spent up to now is 56.3 secs Computing kpt #: 49 total cpu time spent up to now is 56.7 secs Computing kpt #: 50 total cpu time spent up to now is 57.1 secs Computing kpt #: 51 total cpu time spent up to now is 57.5 secs Computing kpt #: 52 total cpu time spent up to now is 57.9 secs Computing kpt #: 53 total cpu time spent up to now is 58.3 secs Computing kpt #: 54 total cpu time spent up to now is 58.7 secs Computing kpt #: 55 total cpu time spent up to now is 59.4 secs Computing kpt #: 56 total cpu time spent up to now is 60.3 secs Computing kpt #: 57 total cpu time spent up to now is 61.0 secs Computing kpt #: 58 total cpu time spent up to now is 61.7 secs Computing kpt #: 59 total cpu time spent up to now is 62.1 secs Computing kpt #: 60 total cpu time spent up to now is 62.6 secs Computing kpt #: 61 total cpu time spent up to now is 63.1 secs Computing kpt #: 62 total cpu time spent up to now is 63.8 secs Computing kpt #: 63 total cpu time spent up to now is 64.1 secs Computing kpt #: 64 total cpu time spent up to now is 64.6 secs Computing kpt #: 65 total cpu time spent up to now is 65.0 secs Computing kpt #: 66 total cpu time spent up to now is 65.4 secs Computing kpt #: 67 total cpu time spent up to now is 65.8 secs Computing kpt #: 68 total cpu time spent up to now is 66.2 secs Computing kpt #: 69 total cpu time spent up to now is 66.5 secs Computing kpt #: 70 total cpu time spent up to now is 67.0 secs Computing kpt #: 71 total cpu time spent up to now is 67.4 secs Computing kpt #: 72 total cpu time spent up to now is 67.8 secs Computing kpt #: 73 total cpu time spent up to now is 68.3 secs Computing kpt #: 74 total cpu time spent up to now is 68.6 secs Computing kpt #: 75 total cpu time spent up to now is 68.9 secs Computing kpt #: 76 total cpu time spent up to now is 69.2 secs Computing kpt #: 77 total cpu time spent up to now is 69.5 secs Computing kpt #: 78 total cpu time spent up to now is 69.8 secs Computing kpt #: 79 total cpu time spent up to now is 70.1 secs Computing kpt #: 80 total cpu time spent up to now is 70.4 secs Computing kpt #: 81 total cpu time spent up to now is 70.7 secs Computing kpt #: 82 total cpu time spent up to now is 71.0 secs Computing kpt #: 83 total cpu time spent up to now is 71.4 secs Computing kpt #: 84 total cpu time spent up to now is 71.8 secs Computing kpt #: 85 total cpu time spent up to now is 72.2 secs Computing kpt #: 86 total cpu time spent up to now is 72.6 secs Computing kpt #: 87 total cpu time spent up to now is 73.0 secs Computing kpt #: 88 total cpu time spent up to now is 73.4 secs Computing kpt #: 89 total cpu time spent up to now is 73.7 secs Computing kpt #: 90 total cpu time spent up to now is 74.4 secs Computing kpt #: 91 total cpu time spent up to now is 75.0 secs Computing kpt #: 92 total cpu time spent up to now is 75.4 secs Computing kpt #: 93 total cpu time spent up to now is 75.8 secs Computing kpt #: 94 total cpu time spent up to now is 76.2 secs Computing kpt #: 95 total cpu time spent up to now is 76.7 secs Computing kpt #: 96 total cpu time spent up to now is 77.2 secs Computing kpt #: 97 total cpu time spent up to now is 77.7 secs Computing kpt #: 98 total cpu time spent up to now is 78.1 secs Computing kpt #: 99 total cpu time spent up to now is 78.4 secs Computing kpt #: 100 total cpu time spent up to now is 78.8 secs Computing kpt #: 101 total cpu time spent up to now is 79.2 secs Computing kpt #: 102 total cpu time spent up to now is 79.6 secs Computing kpt #: 103 total cpu time spent up to now is 80.0 secs Computing kpt #: 104 total cpu time spent up to now is 80.4 secs Computing kpt #: 105 total cpu time spent up to now is 80.9 secs Computing kpt #: 106 total cpu time spent up to now is 81.6 secs Computing kpt #: 107 total cpu time spent up to now is 82.3 secs Computing kpt #: 108 total cpu time spent up to now is 82.7 secs Computing kpt #: 109 total cpu time spent up to now is 83.3 secs Computing kpt #: 110 total cpu time spent up to now is 83.8 secs Computing kpt #: 111 total cpu time spent up to now is 84.2 secs Computing kpt #: 112 total cpu time spent up to now is 84.6 secs Computing kpt #: 113 total cpu time spent up to now is 85.0 secs Computing kpt #: 114 total cpu time spent up to now is 85.7 secs Computing kpt #: 115 total cpu time spent up to now is 86.2 secs Computing kpt #: 116 total cpu time spent up to now is 87.1 secs Computing kpt #: 117 total cpu time spent up to now is 87.8 secs Computing kpt #: 118 total cpu time spent up to now is 88.2 secs Computing kpt #: 119 total cpu time spent up to now is 88.8 secs Computing kpt #: 120 total cpu time spent up to now is 89.3 secs Computing kpt #: 121 total cpu time spent up to now is 89.6 secs Computing kpt #: 122 total cpu time spent up to now is 90.0 secs Computing kpt #: 123 total cpu time spent up to now is 90.3 secs Computing kpt #: 124 total cpu time spent up to now is 90.6 secs Computing kpt #: 125 total cpu time spent up to now is 90.9 secs Computing kpt #: 126 total cpu time spent up to now is 91.2 secs Computing kpt #: 127 total cpu time spent up to now is 91.5 secs Computing kpt #: 128 total cpu time spent up to now is 91.7 secs Computing kpt #: 129 total cpu time spent up to now is 92.0 secs Computing kpt #: 130 total cpu time spent up to now is 92.7 secs Computing kpt #: 131 total cpu time spent up to now is 93.0 secs Computing kpt #: 132 total cpu time spent up to now is 93.3 secs Computing kpt #: 133 total cpu time spent up to now is 94.1 secs Computing kpt #: 134 total cpu time spent up to now is 94.4 secs Computing kpt #: 135 total cpu time spent up to now is 94.7 secs Computing kpt #: 136 total cpu time spent up to now is 95.3 secs Computing kpt #: 137 total cpu time spent up to now is 96.1 secs Computing kpt #: 138 total cpu time spent up to now is 97.2 secs Computing kpt #: 139 total cpu time spent up to now is 98.5 secs Computing kpt #: 140 total cpu time spent up to now is 98.9 secs Computing kpt #: 141 total cpu time spent up to now is 99.5 secs Computing kpt #: 142 total cpu time spent up to now is 99.8 secs Computing kpt #: 143 total cpu time spent up to now is 100.0 secs Computing kpt #: 144 total cpu time spent up to now is 100.3 secs Computing kpt #: 145 total cpu time spent up to now is 100.9 secs Computing kpt #: 146 total cpu time spent up to now is 101.2 secs Computing kpt #: 147 total cpu time spent up to now is 101.5 secs Computing kpt #: 148 total cpu time spent up to now is 101.7 secs Computing kpt #: 149 total cpu time spent up to now is 102.2 secs Computing kpt #: 150 total cpu time spent up to now is 102.6 secs Computing kpt #: 151 total cpu time spent up to now is 102.9 secs Computing kpt #: 152 total cpu time spent up to now is 103.3 secs Computing kpt #: 153 total cpu time spent up to now is 103.7 secs Computing kpt #: 154 total cpu time spent up to now is 104.1 secs Computing kpt #: 155 total cpu time spent up to now is 104.4 secs Computing kpt #: 156 total cpu time spent up to now is 104.7 secs Computing kpt #: 157 total cpu time spent up to now is 104.9 secs Computing kpt #: 158 total cpu time spent up to now is 105.5 secs Computing kpt #: 159 total cpu time spent up to now is 105.7 secs Computing kpt #: 160 total cpu time spent up to now is 106.0 secs Computing kpt #: 161 total cpu time spent up to now is 106.2 secs Computing kpt #: 162 total cpu time spent up to now is 106.5 secs Computing kpt #: 163 total cpu time spent up to now is 107.1 secs Computing kpt #: 164 total cpu time spent up to now is 107.3 secs Computing kpt #: 165 total cpu time spent up to now is 107.6 secs Computing kpt #: 166 total cpu time spent up to now is 107.9 secs Computing kpt #: 167 total cpu time spent up to now is 108.1 secs Computing kpt #: 168 total cpu time spent up to now is 108.5 secs Computing kpt #: 169 total cpu time spent up to now is 108.9 secs Computing kpt #: 170 total cpu time spent up to now is 109.2 secs Computing kpt #: 171 total cpu time spent up to now is 109.7 secs Computing kpt #: 172 total cpu time spent up to now is 110.0 secs Computing kpt #: 173 total cpu time spent up to now is 110.4 secs Computing kpt #: 174 total cpu time spent up to now is 110.7 secs Computing kpt #: 175 total cpu time spent up to now is 111.0 secs Computing kpt #: 176 total cpu time spent up to now is 111.3 secs Computing kpt #: 177 total cpu time spent up to now is 111.6 secs Computing kpt #: 178 total cpu time spent up to now is 111.9 secs Computing kpt #: 179 total cpu time spent up to now is 112.2 secs Computing kpt #: 180 total cpu time spent up to now is 112.6 secs Computing kpt #: 181 total cpu time spent up to now is 113.2 secs Computing kpt #: 182 total cpu time spent up to now is 113.7 secs Computing kpt #: 183 total cpu time spent up to now is 114.0 secs Computing kpt #: 184 total cpu time spent up to now is 114.3 secs Computing kpt #: 185 total cpu time spent up to now is 114.6 secs Computing kpt #: 186 total cpu time spent up to now is 114.9 secs Computing kpt #: 187 total cpu time spent up to now is 115.2 secs Computing kpt #: 188 total cpu time spent up to now is 115.5 secs Computing kpt #: 189 total cpu time spent up to now is 115.8 secs Computing kpt #: 190 total cpu time spent up to now is 116.1 secs Computing kpt #: 191 total cpu time spent up to now is 116.3 secs Computing kpt #: 192 total cpu time spent up to now is 116.6 secs Computing kpt #: 193 total cpu time spent up to now is 116.9 secs Computing kpt #: 194 total cpu time spent up to now is 117.2 secs Computing kpt #: 195 total cpu time spent up to now is 117.5 secs Computing kpt #: 196 total cpu time spent up to now is 118.1 secs Computing kpt #: 197 total cpu time spent up to now is 118.4 secs Computing kpt #: 198 total cpu time spent up to now is 118.8 secs Computing kpt #: 199 total cpu time spent up to now is 119.2 secs Computing kpt #: 200 total cpu time spent up to now is 119.5 secs Computing kpt #: 201 total cpu time spent up to now is 120.0 secs Computing kpt #: 202 total cpu time spent up to now is 120.4 secs Computing kpt #: 203 total cpu time spent up to now is 120.7 secs Computing kpt #: 204 total cpu time spent up to now is 121.2 secs Computing kpt #: 205 total cpu time spent up to now is 121.6 secs Computing kpt #: 206 total cpu time spent up to now is 122.0 secs Computing kpt #: 207 total cpu time spent up to now is 122.4 secs Computing kpt #: 208 total cpu time spent up to now is 122.7 secs Computing kpt #: 209 total cpu time spent up to now is 123.0 secs Computing kpt #: 210 total cpu time spent up to now is 123.3 secs Computing kpt #: 211 total cpu time spent up to now is 123.6 secs Computing kpt #: 212 total cpu time spent up to now is 123.9 secs Computing kpt #: 213 total cpu time spent up to now is 124.2 secs Computing kpt #: 214 total cpu time spent up to now is 124.5 secs Computing kpt #: 215 total cpu time spent up to now is 124.8 secs Computing kpt #: 216 total cpu time spent up to now is 125.1 secs Computing kpt #: 217 total cpu time spent up to now is 125.4 secs Computing kpt #: 218 total cpu time spent up to now is 125.7 secs Computing kpt #: 219 total cpu time spent up to now is 126.0 secs Computing kpt #: 220 total cpu time spent up to now is 126.3 secs Computing kpt #: 221 total cpu time spent up to now is 126.8 secs Computing kpt #: 222 total cpu time spent up to now is 127.3 secs Computing kpt #: 223 total cpu time spent up to now is 127.6 secs Computing kpt #: 224 total cpu time spent up to now is 128.2 secs Computing kpt #: 225 total cpu time spent up to now is 128.7 secs Computing kpt #: 226 total cpu time spent up to now is 129.0 secs Computing kpt #: 227 total cpu time spent up to now is 129.6 secs Computing kpt #: 228 total cpu time spent up to now is 130.1 secs Computing kpt #: 229 total cpu time spent up to now is 130.5 secs Computing kpt #: 230 total cpu time spent up to now is 130.8 secs Computing kpt #: 231 total cpu time spent up to now is 131.3 secs Computing kpt #: 232 total cpu time spent up to now is 131.7 secs Computing kpt #: 233 total cpu time spent up to now is 132.1 secs Computing kpt #: 234 total cpu time spent up to now is 132.4 secs Computing kpt #: 235 total cpu time spent up to now is 132.8 secs Computing kpt #: 236 total cpu time spent up to now is 133.2 secs Computing kpt #: 237 total cpu time spent up to now is 133.9 secs Computing kpt #: 238 total cpu time spent up to now is 134.7 secs Computing kpt #: 239 total cpu time spent up to now is 135.2 secs Computing kpt #: 240 total cpu time spent up to now is 135.5 secs Computing kpt #: 241 total cpu time spent up to now is 135.9 secs Computing kpt #: 242 total cpu time spent up to now is 136.3 secs Computing kpt #: 243 total cpu time spent up to now is 136.7 secs Computing kpt #: 244 total cpu time spent up to now is 137.0 secs Computing kpt #: 245 total cpu time spent up to now is 137.4 secs Computing kpt #: 246 total cpu time spent up to now is 137.7 secs Computing kpt #: 247 total cpu time spent up to now is 138.1 secs Computing kpt #: 248 total cpu time spent up to now is 138.6 secs Computing kpt #: 249 total cpu time spent up to now is 139.1 secs Computing kpt #: 250 total cpu time spent up to now is 139.8 secs Computing kpt #: 251 total cpu time spent up to now is 140.2 secs Computing kpt #: 252 total cpu time spent up to now is 140.6 secs Computing kpt #: 253 total cpu time spent up to now is 141.1 secs Computing kpt #: 254 total cpu time spent up to now is 141.5 secs Computing kpt #: 255 total cpu time spent up to now is 142.0 secs Computing kpt #: 256 total cpu time spent up to now is 142.4 secs Computing kpt #: 257 total cpu time spent up to now is 142.8 secs Computing kpt #: 258 total cpu time spent up to now is 143.3 secs Computing kpt #: 259 total cpu time spent up to now is 144.1 secs Computing kpt #: 260 total cpu time spent up to now is 144.8 secs Computing kpt #: 261 total cpu time spent up to now is 145.5 secs Computing kpt #: 262 total cpu time spent up to now is 146.3 secs Computing kpt #: 263 total cpu time spent up to now is 146.7 secs Computing kpt #: 264 total cpu time spent up to now is 147.1 secs Computing kpt #: 265 total cpu time spent up to now is 147.4 secs Computing kpt #: 266 total cpu time spent up to now is 147.7 secs Computing kpt #: 267 total cpu time spent up to now is 148.1 secs Computing kpt #: 268 total cpu time spent up to now is 148.4 secs Computing kpt #: 269 total cpu time spent up to now is 148.8 secs Computing kpt #: 270 total cpu time spent up to now is 149.2 secs Computing kpt #: 271 total cpu time spent up to now is 149.5 secs Computing kpt #: 272 total cpu time spent up to now is 149.9 secs Computing kpt #: 273 total cpu time spent up to now is 150.6 secs Computing kpt #: 274 total cpu time spent up to now is 151.5 secs Computing kpt #: 275 total cpu time spent up to now is 152.6 secs Computing kpt #: 276 total cpu time spent up to now is 153.3 secs Computing kpt #: 277 total cpu time spent up to now is 153.7 secs Computing kpt #: 278 total cpu time spent up to now is 154.1 secs Computing kpt #: 279 total cpu time spent up to now is 154.5 secs Computing kpt #: 280 total cpu time spent up to now is 154.8 secs Computing kpt #: 281 total cpu time spent up to now is 155.2 secs Computing kpt #: 282 total cpu time spent up to now is 155.5 secs Computing kpt #: 283 total cpu time spent up to now is 155.8 secs Computing kpt #: 284 total cpu time spent up to now is 156.2 secs Computing kpt #: 285 total cpu time spent up to now is 156.5 secs Computing kpt #: 286 total cpu time spent up to now is 156.8 secs Computing kpt #: 287 total cpu time spent up to now is 157.1 secs Computing kpt #: 288 total cpu time spent up to now is 157.4 secs Computing kpt #: 289 total cpu time spent up to now is 158.2 secs Computing kpt #: 290 total cpu time spent up to now is 158.8 secs Computing kpt #: 291 total cpu time spent up to now is 159.7 secs Computing kpt #: 292 total cpu time spent up to now is 161.3 secs Computing kpt #: 293 total cpu time spent up to now is 162.0 secs Computing kpt #: 294 total cpu time spent up to now is 162.3 secs Computing kpt #: 295 total cpu time spent up to now is 162.6 secs Computing kpt #: 296 total cpu time spent up to now is 162.9 secs Computing kpt #: 297 total cpu time spent up to now is 163.2 secs Computing kpt #: 298 total cpu time spent up to now is 163.5 secs Computing kpt #: 299 total cpu time spent up to now is 163.8 secs Computing kpt #: 300 total cpu time spent up to now is 164.1 secs Computing kpt #: 301 total cpu time spent up to now is 164.4 secs Computing kpt #: 302 total cpu time spent up to now is 164.7 secs Computing kpt #: 303 total cpu time spent up to now is 165.0 secs Computing kpt #: 304 total cpu time spent up to now is 165.3 secs Computing kpt #: 305 total cpu time spent up to now is 165.6 secs Computing kpt #: 306 total cpu time spent up to now is 166.1 secs Computing kpt #: 307 total cpu time spent up to now is 166.9 secs Computing kpt #: 308 total cpu time spent up to now is 167.5 secs Computing kpt #: 309 total cpu time spent up to now is 168.3 secs Computing kpt #: 310 total cpu time spent up to now is 169.3 secs Computing kpt #: 311 total cpu time spent up to now is 169.8 secs Computing kpt #: 312 total cpu time spent up to now is 170.3 secs Computing kpt #: 313 total cpu time spent up to now is 170.6 secs Computing kpt #: 314 total cpu time spent up to now is 170.9 secs Computing kpt #: 315 total cpu time spent up to now is 171.2 secs Computing kpt #: 316 total cpu time spent up to now is 171.5 secs Computing kpt #: 317 total cpu time spent up to now is 171.8 secs Computing kpt #: 318 total cpu time spent up to now is 172.1 secs Computing kpt #: 319 total cpu time spent up to now is 172.5 secs Computing kpt #: 320 total cpu time spent up to now is 172.8 secs Computing kpt #: 321 total cpu time spent up to now is 173.1 secs Computing kpt #: 322 total cpu time spent up to now is 173.4 secs Computing kpt #: 323 total cpu time spent up to now is 173.9 secs Computing kpt #: 324 total cpu time spent up to now is 174.3 secs Computing kpt #: 325 total cpu time spent up to now is 174.7 secs Computing kpt #: 326 total cpu time spent up to now is 175.4 secs Computing kpt #: 327 total cpu time spent up to now is 175.9 secs Computing kpt #: 328 total cpu time spent up to now is 176.6 secs Computing kpt #: 329 total cpu time spent up to now is 177.5 secs Computing kpt #: 330 total cpu time spent up to now is 178.1 secs Computing kpt #: 331 total cpu time spent up to now is 178.6 secs Computing kpt #: 332 total cpu time spent up to now is 179.2 secs Computing kpt #: 333 total cpu time spent up to now is 180.0 secs Computing kpt #: 334 total cpu time spent up to now is 180.5 secs Computing kpt #: 335 total cpu time spent up to now is 181.4 secs Computing kpt #: 336 total cpu time spent up to now is 182.1 secs Computing kpt #: 337 total cpu time spent up to now is 182.6 secs Computing kpt #: 338 total cpu time spent up to now is 183.0 secs Computing kpt #: 339 total cpu time spent up to now is 183.4 secs Computing kpt #: 340 total cpu time spent up to now is 183.8 secs Computing kpt #: 341 total cpu time spent up to now is 184.1 secs Computing kpt #: 342 total cpu time spent up to now is 184.5 secs Computing kpt #: 343 total cpu time spent up to now is 184.8 secs Computing kpt #: 344 total cpu time spent up to now is 185.2 secs Computing kpt #: 345 total cpu time spent up to now is 185.6 secs Computing kpt #: 346 total cpu time spent up to now is 185.9 secs Computing kpt #: 347 total cpu time spent up to now is 186.3 secs Computing kpt #: 348 total cpu time spent up to now is 186.7 secs Computing kpt #: 349 total cpu time spent up to now is 187.2 secs Computing kpt #: 350 total cpu time spent up to now is 187.7 secs Computing kpt #: 351 total cpu time spent up to now is 188.1 secs Computing kpt #: 352 total cpu time spent up to now is 188.7 secs Computing kpt #: 353 total cpu time spent up to now is 189.4 secs ethr = 5.56E-11, avg # of iterations = 20.4 total cpu time spent up to now is 189.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -8.1652 -8.1652 -8.1652 -8.1652 -7.3724 -7.3724 -7.2872 -7.2872 -7.2872 -7.2872 -4.7846 -4.7846 6.3285 6.3285 6.4274 6.4274 6.4274 6.4274 6.8213 6.8213 10.1752 10.1752 10.6245 10.6245 10.6245 10.6245 k = 0.0094-0.0054 0.0077 ( 1611 PWs) bands (ev): -8.1654 -8.1654 -8.1650 -8.1650 -7.3724 -7.3724 -7.2875 -7.2875 -7.2870 -7.2870 -4.7834 -4.7834 6.3115 6.3115 6.4009 6.4009 6.4241 6.4241 6.8614 6.8614 10.1768 10.1768 10.6226 10.6226 10.6287 10.6287 k = 0.0189-0.0109 0.0154 ( 1615 PWs) bands (ev): -8.1656 -8.1656 -8.1647 -8.1647 -7.3724 -7.3724 -7.2877 -7.2877 -7.2867 -7.2867 -4.7796 -4.7796 6.2447 6.2447 6.3646 6.3646 6.4143 6.4143 6.9544 6.9544 10.1817 10.1817 10.6178 10.6178 10.6415 10.6415 k = 0.0283-0.0163 0.0231 ( 1595 PWs) bands (ev): -8.1659 -8.1659 -8.1645 -8.1645 -7.3725 -7.3725 -7.2880 -7.2880 -7.2865 -7.2865 -4.7732 -4.7732 6.1385 6.1385 6.3397 6.3397 6.3981 6.3981 7.0689 7.0689 10.1882 10.1882 10.6118 10.6118 10.6631 10.6631 k = 0.0377-0.0218 0.0308 ( 1587 PWs) bands (ev): -8.1662 -8.1662 -8.1642 -8.1642 -7.3726 -7.3726 -7.2883 -7.2883 -7.2863 -7.2863 -4.7644 -4.7644 6.0175 6.0175 6.3145 6.3145 6.3759 6.3759 7.1921 7.1921 10.1934 10.1934 10.6075 10.6075 10.6928 10.6928 k = 0.0472-0.0272 0.0385 ( 1579 PWs) bands (ev): -8.1665 -8.1665 -8.1638 -8.1638 -7.3727 -7.3727 -7.2885 -7.2885 -7.2861 -7.2861 -4.7530 -4.7530 5.8905 5.8905 6.2852 6.2852 6.3478 6.3478 7.3190 7.3190 10.1937 10.1937 10.6090 10.6090 10.7304 10.7304 k = 0.0566-0.0327 0.0462 ( 1579 PWs) bands (ev): -8.1669 -8.1669 -8.1634 -8.1634 -7.3729 -7.3729 -7.2888 -7.2888 -7.2859 -7.2859 -4.7391 -4.7391 5.7608 5.7608 6.2511 6.2511 6.3144 6.3144 7.4475 7.4475 10.1850 10.1850 10.6205 10.6205 10.7756 10.7756 k = 0.0660-0.0381 0.0539 ( 1579 PWs) bands (ev): -8.1674 -8.1674 -8.1630 -8.1630 -7.3731 -7.3731 -7.2890 -7.2890 -7.2858 -7.2858 -4.7228 -4.7228 5.6295 5.6295 6.2123 6.2123 6.2761 6.2761 7.5765 7.5765 10.1646 10.1646 10.6451 10.6451 10.8280 10.8280 k = 0.0755-0.0436 0.0616 ( 1571 PWs) bands (ev): -8.1679 -8.1679 -8.1624 -8.1624 -7.3733 -7.3733 -7.2892 -7.2892 -7.2856 -7.2856 -4.7040 -4.7040 5.4974 5.4974 6.1691 6.1691 6.2334 6.2334 7.7052 7.7052 10.1323 10.1323 10.6836 10.6836 10.8873 10.8873 k = 0.0849-0.0490 0.0693 ( 1571 PWs) bands (ev): -8.1685 -8.1685 -8.1619 -8.1619 -7.3736 -7.3736 -7.2894 -7.2894 -7.2854 -7.2854 -4.6827 -4.6827 5.3649 5.3649 6.1218 6.1218 6.1866 6.1866 7.8330 7.8330 10.0896 10.0896 10.7346 10.7346 10.9530 10.9530 k = 0.0943-0.0545 0.0770 ( 1571 PWs) bands (ev): -8.1692 -8.1692 -8.1612 -8.1612 -7.3739 -7.3739 -7.2895 -7.2895 -7.2853 -7.2853 -4.6591 -4.6591 5.2322 5.2322 6.0709 6.0709 6.1364 6.1364 7.9595 7.9595 10.0385 10.0385 10.7964 10.7964 11.0246 11.0246 k = 0.1038-0.0599 0.0847 ( 1575 PWs) bands (ev): -8.1699 -8.1699 -8.1605 -8.1605 -7.3743 -7.3743 -7.2896 -7.2896 -7.2851 -7.2851 -4.6331 -4.6331 5.0995 5.0995 6.0168 6.0168 6.0831 6.0831 8.0841 8.0841 9.9812 9.9812 10.8673 10.8673 11.1017 11.1017 k = 0.1132-0.0654 0.0924 ( 1575 PWs) bands (ev): -8.1707 -8.1707 -8.1598 -8.1598 -7.3747 -7.3747 -7.2896 -7.2896 -7.2850 -7.2850 -4.6047 -4.6047 4.9668 4.9668 5.9600 5.9600 6.0272 6.0272 8.2064 8.2064 9.9193 9.9193 10.9457 10.9457 11.1839 11.1839 k = 0.1226-0.0708 0.1001 ( 1571 PWs) bands (ev): -8.1715 -8.1715 -8.1590 -8.1590 -7.3752 -7.3752 -7.2895 -7.2895 -7.2848 -7.2848 -4.5739 -4.5739 4.8344 4.8344 5.9010 5.9010 5.9692 5.9692 8.3257 8.3257 9.8542 9.8542 11.0306 11.0306 11.2709 11.2709 k = 0.1321-0.0763 0.1078 ( 1575 PWs) bands (ev): -8.1724 -8.1724 -8.1582 -8.1582 -7.3757 -7.3757 -7.2893 -7.2893 -7.2847 -7.2847 -4.5410 -4.5410 4.7022 4.7022 5.8400 5.8400 5.9093 5.9093 8.4416 8.4416 9.7869 9.7869 11.1209 11.1209 11.3622 11.3622 k = 0.1415-0.0817 0.1155 ( 1575 PWs) bands (ev): -8.1734 -8.1734 -8.1573 -8.1573 -7.3763 -7.3763 -7.2891 -7.2891 -7.2845 -7.2845 -4.5057 -4.5057 4.5703 4.5703 5.7775 5.7775 5.8480 5.8480 8.5532 8.5532 9.7184 9.7184 11.2162 11.2162 11.4576 11.4576 k = 0.1509-0.0871 0.1232 ( 1575 PWs) bands (ev): -8.1744 -8.1744 -8.1564 -8.1564 -7.3770 -7.3770 -7.2888 -7.2888 -7.2844 -7.2844 -4.4683 -4.4683 4.4387 4.4387 5.7139 5.7139 5.7856 5.7856 8.6599 8.6599 9.6496 9.6496 11.3157 11.3157 11.5566 11.5566 k = 0.1604-0.0926 0.1309 ( 1575 PWs) bands (ev): -8.1754 -8.1754 -8.1554 -8.1554 -7.3777 -7.3777 -7.2884 -7.2884 -7.2841 -7.2841 -4.4287 -4.4287 4.3076 4.3076 5.6495 5.6495 5.7224 5.7224 8.7605 8.7605 9.5812 9.5812 11.4190 11.4190 11.6590 11.6590 k = 0.1698-0.0980 0.1387 ( 1579 PWs) bands (ev): -8.1765 -8.1765 -8.1544 -8.1544 -7.3785 -7.3785 -7.2880 -7.2880 -7.2839 -7.2839 -4.3870 -4.3870 4.1768 4.1768 5.5846 5.5846 5.6587 5.6587 8.8538 8.8538 9.5143 9.5143 11.5257 11.5257 11.7644 11.7644 k = 0.1792-0.1035 0.1464 ( 1591 PWs) bands (ev): -8.1776 -8.1776 -8.1534 -8.1534 -7.3793 -7.3793 -7.2875 -7.2875 -7.2836 -7.2836 -4.3433 -4.3433 4.0465 4.0465 5.5194 5.5194 5.5948 5.5948 8.9381 8.9381 9.4501 9.4501 11.6353 11.6353 11.8727 11.8727 k = 0.1887-0.1089 0.1541 ( 1591 PWs) bands (ev): -8.1788 -8.1788 -8.1524 -8.1524 -7.3802 -7.3802 -7.2869 -7.2869 -7.2833 -7.2833 -4.2976 -4.2976 3.9168 3.9168 5.4542 5.4542 5.5309 5.5309 9.0103 9.0103 9.3913 9.3913 11.7478 11.7478 11.9837 11.9837 k = 0.1981-0.1144 0.1618 ( 1575 PWs) bands (ev): -8.1800 -8.1800 -8.1513 -8.1513 -7.3811 -7.3811 -7.2864 -7.2864 -7.2828 -7.2828 -4.2499 -4.2499 3.7876 3.7876 5.3893 5.3893 5.4672 5.4672 9.0644 9.0644 9.3434 9.3434 11.8627 11.8627 12.0971 12.0971 k = 0.2075-0.1198 0.1695 ( 1587 PWs) bands (ev): -8.1812 -8.1812 -8.1502 -8.1502 -7.3820 -7.3820 -7.2859 -7.2859 -7.2822 -7.2822 -4.2004 -4.2004 3.6590 3.6590 5.3249 5.3249 5.4039 5.4039 9.0892 9.0892 9.3169 9.3169 11.9797 11.9797 12.2125 12.2125 k = 0.2170-0.1253 0.1772 ( 1587 PWs) bands (ev): -8.1824 -8.1824 -8.1491 -8.1491 -7.3830 -7.3830 -7.2855 -7.2855 -7.2814 -7.2814 -4.1491 -4.1491 3.5310 3.5310 5.2612 5.2612 5.3413 5.3413 9.0768 9.0768 9.3194 9.3194 12.0989 12.0989 12.3303 12.3303 k = 0.2264-0.1307 0.1849 ( 1587 PWs) bands (ev): -8.1837 -8.1837 -8.1480 -8.1480 -7.3840 -7.3840 -7.2852 -7.2852 -7.2805 -7.2805 -4.0961 -4.0961 3.4038 3.4038 5.1983 5.1983 5.2794 5.2794 9.0387 9.0387 9.3390 9.3390 12.2199 12.2199 12.4499 12.4499 k = 0.2358-0.1362 0.1926 ( 1587 PWs) bands (ev): -8.1850 -8.1850 -8.1469 -8.1469 -7.3850 -7.3850 -7.2849 -7.2849 -7.2794 -7.2794 -4.0414 -4.0414 3.2775 3.2775 5.1363 5.1363 5.2185 5.2185 8.9898 8.9898 9.3609 9.3609 12.3426 12.3426 12.5713 12.5713 k = 0.2453-0.1416 0.2003 ( 1587 PWs) bands (ev): -8.1863 -8.1863 -8.1459 -8.1459 -7.3860 -7.3860 -7.2846 -7.2846 -7.2783 -7.2783 -3.9852 -3.9852 3.1520 3.1520 5.0756 5.0756 5.1587 5.1587 8.9373 8.9373 9.3779 9.3779 12.4668 12.4668 12.6944 12.6944 k = 0.2547-0.1471 0.2080 ( 1587 PWs) bands (ev): -8.1876 -8.1876 -8.1448 -8.1448 -7.3870 -7.3870 -7.2844 -7.2844 -7.2770 -7.2770 -3.9275 -3.9275 3.0274 3.0274 5.0161 5.0161 5.1002 5.1002 8.8841 8.8841 9.3873 9.3873 12.5923 12.5923 12.8190 12.8190 k = 0.2642-0.1525 0.2157 ( 1596 PWs) bands (ev): -8.1890 -8.1890 -8.1437 -8.1437 -7.3880 -7.3880 -7.2841 -7.2841 -7.2757 -7.2757 -3.8685 -3.8685 2.9040 2.9040 4.9581 4.9581 5.0429 5.0429 8.8318 8.8318 9.3883 9.3883 12.7190 12.7190 12.9449 12.9449 k = 0.2736-0.1580 0.2234 ( 1596 PWs) bands (ev): -8.1903 -8.1903 -8.1426 -8.1426 -7.3890 -7.3890 -7.2839 -7.2839 -7.2743 -7.2743 -3.8083 -3.8083 2.7817 2.7817 4.9015 4.9015 4.9872 4.9872 8.7808 8.7808 9.3812 9.3812 12.8468 12.8468 13.0722 13.0722 k = 0.2830-0.1634 0.2311 ( 1596 PWs) bands (ev): -8.1916 -8.1916 -8.1416 -8.1416 -7.3899 -7.3899 -7.2838 -7.2838 -7.2728 -7.2728 -3.7470 -3.7470 2.6607 2.6607 4.8467 4.8467 4.9331 4.9331 8.7318 8.7318 9.3664 9.3664 12.9756 12.9756 13.2006 13.2006 k = 0.2925-0.1688 0.2388 ( 1588 PWs) bands (ev): -8.1929 -8.1929 -8.1405 -8.1405 -7.3909 -7.3909 -7.2836 -7.2836 -7.2714 -7.2714 -3.6847 -3.6847 2.5412 2.5412 4.7935 4.7935 4.8806 4.8806 8.6848 8.6848 9.3449 9.3449 13.1052 13.1052 13.3302 13.3302 k = 0.3019-0.1743 0.2465 ( 1588 PWs) bands (ev): -8.1942 -8.1942 -8.1395 -8.1395 -7.3918 -7.3918 -7.2834 -7.2834 -7.2699 -7.2699 -3.6216 -3.6216 2.4234 2.4234 4.7422 4.7422 4.8299 4.8299 8.6401 8.6401 9.3173 9.3173 13.2354 13.2354 13.4605 13.4605 k = 0.3113-0.1797 0.2542 ( 1580 PWs) bands (ev): -8.1954 -8.1954 -8.1385 -8.1385 -7.3927 -7.3927 -7.2832 -7.2832 -7.2684 -7.2684 -3.5578 -3.5578 2.3073 2.3073 4.6928 4.6928 4.7811 4.7811 8.5978 8.5978 9.2849 9.2849 13.3663 13.3663 13.5912 13.5912 k = 0.3208-0.1852 0.2619 ( 1580 PWs) bands (ev): -8.1967 -8.1967 -8.1376 -8.1376 -7.3936 -7.3936 -7.2830 -7.2830 -7.2669 -7.2669 -3.4936 -3.4936 2.1931 2.1931 4.6453 4.6453 4.7342 4.7342 8.5579 8.5579 9.2485 9.2485 13.4973 13.4973 13.7176 13.7176 k = 0.3302-0.1906 0.2696 ( 1580 PWs) bands (ev): -8.1979 -8.1979 -8.1366 -8.1366 -7.3944 -7.3944 -7.2828 -7.2828 -7.2654 -7.2654 -3.4292 -3.4292 2.0812 2.0812 4.5999 4.5999 4.6893 4.6893 8.5206 8.5206 9.2091 9.2091 13.6285 13.6285 13.8248 13.8248 k = 0.3396-0.1961 0.2773 ( 1580 PWs) bands (ev): -8.1991 -8.1991 -8.1357 -8.1357 -7.3952 -7.3952 -7.2827 -7.2827 -7.2640 -7.2640 -3.3648 -3.3648 1.9718 1.9718 4.5567 4.5567 4.6465 4.6465 8.4857 8.4857 9.1675 9.1675 13.7597 13.7597 13.9308 13.9308 k = 0.3491-0.2015 0.2850 ( 1584 PWs) bands (ev): -8.2002 -8.2002 -8.1349 -8.1349 -7.3959 -7.3959 -7.2825 -7.2825 -7.2625 -7.2625 -3.3006 -3.3006 1.8650 1.8650 4.5156 4.5156 4.6058 4.6058 8.4534 8.4534 9.1245 9.1245 13.8906 13.8906 14.0402 14.0402 k = 0.3585-0.2070 0.2927 ( 1600 PWs) bands (ev): -8.2013 -8.2013 -8.1341 -8.1341 -7.3966 -7.3966 -7.2823 -7.2823 -7.2612 -7.2612 -3.2369 -3.2369 1.7612 1.7612 4.4767 4.4767 4.5674 4.5674 8.4237 8.4237 9.0808 9.0808 14.0208 14.0208 14.1523 14.1523 k = 0.3679-0.2124 0.3004 ( 1600 PWs) bands (ev): -8.2024 -8.2024 -8.1333 -8.1333 -7.3973 -7.3973 -7.2822 -7.2822 -7.2598 -7.2598 -3.1741 -3.1741 1.6608 1.6608 4.4401 4.4401 4.5311 4.5311 8.3966 8.3966 9.0370 9.0370 14.1502 14.1502 14.2664 14.2664 k = 0.3774-0.2179 0.3081 ( 1600 PWs) bands (ev): -8.2033 -8.2033 -8.1326 -8.1326 -7.3979 -7.3979 -7.2820 -7.2820 -7.2585 -7.2585 -3.1124 -3.1124 1.5641 1.5641 4.4059 4.4059 4.4972 4.4972 8.3720 8.3720 8.9938 8.9938 14.2781 14.2781 14.3815 14.3815 k = 0.3868-0.2233 0.3158 ( 1596 PWs) bands (ev): -8.2043 -8.2043 -8.1319 -8.1319 -7.3984 -7.3984 -7.2819 -7.2819 -7.2573 -7.2573 -3.0524 -3.0524 1.4715 1.4715 4.3740 4.3740 4.4656 4.4656 8.3499 8.3499 8.9517 8.9517 14.4040 14.4040 14.4968 14.4968 k = 0.3962-0.2288 0.3235 ( 1596 PWs) bands (ev): -8.2052 -8.2052 -8.1313 -8.1313 -7.3990 -7.3990 -7.2817 -7.2817 -7.2562 -7.2562 -2.9943 -2.9943 1.3834 1.3834 4.3446 4.3446 4.4364 4.4364 8.3303 8.3303 8.9111 8.9111 14.5269 14.5269 14.6115 14.6115 k = 0.4057-0.2342 0.3312 ( 1604 PWs) bands (ev): -8.2060 -8.2060 -8.1307 -8.1307 -7.3994 -7.3994 -7.2816 -7.2816 -7.2551 -7.2551 -2.9387 -2.9387 1.3003 1.3003 4.3175 4.3175 4.4096 4.4096 8.3131 8.3131 8.8723 8.8723 14.6455 14.6455 14.7249 14.7249 k = 0.4151-0.2397 0.3389 ( 1600 PWs) bands (ev): -8.2067 -8.2067 -8.1302 -8.1302 -7.3999 -7.3999 -7.2815 -7.2815 -7.2541 -7.2541 -2.8860 -2.8860 1.2227 1.2227 4.2930 4.2930 4.3853 4.3853 8.2981 8.2981 8.8358 8.8358 14.7585 14.7585 14.8366 14.8366 k = 0.4245-0.2451 0.3466 ( 1600 PWs) bands (ev): -8.2074 -8.2074 -8.1297 -8.1297 -7.4002 -7.4002 -7.2814 -7.2814 -7.2532 -7.2532 -2.8368 -2.8368 1.1511 1.1511 4.2710 4.2710 4.3634 4.3634 8.2853 8.2853 8.8020 8.8020 14.8643 14.8643 14.9457 14.9457 k = 0.4340-0.2505 0.3543 ( 1600 PWs) bands (ev): -8.2080 -8.2080 -8.1293 -8.1293 -7.4006 -7.4006 -7.2813 -7.2813 -7.2524 -7.2524 -2.7915 -2.7915 1.0862 1.0862 4.2515 4.2515 4.3441 4.3441 8.2746 8.2746 8.7712 8.7712 14.9616 14.9616 15.0508 15.0508 k = 0.4434-0.2560 0.3620 ( 1604 PWs) bands (ev): -8.2085 -8.2085 -8.1290 -8.1290 -7.4009 -7.4009 -7.2812 -7.2812 -7.2517 -7.2517 -2.7508 -2.7508 1.0283 1.0283 4.2346 4.2346 4.3273 4.3273 8.2658 8.2658 8.7437 8.7437 15.0490 15.0490 15.1503 15.1503 k = 0.4528-0.2614 0.3697 ( 1596 PWs) bands (ev): -8.2090 -8.2090 -8.1286 -8.1286 -7.4011 -7.4011 -7.2811 -7.2811 -7.2511 -7.2511 -2.7152 -2.7152 0.9782 0.9782 4.2202 4.2202 4.3130 4.3130 8.2588 8.2588 8.7197 8.7197 15.1256 15.1256 15.2417 15.2417 k = 0.4623-0.2669 0.3774 ( 1596 PWs) bands (ev): -8.2094 -8.2094 -8.1284 -8.1284 -7.4013 -7.4013 -7.2810 -7.2810 -7.2506 -7.2506 -2.6853 -2.6853 0.9364 0.9364 4.2084 4.2084 4.3014 4.3014 8.2534 8.2534 8.6997 8.6997 15.1903 15.1903 15.3223 15.3223 k = 0.4717-0.2723 0.3851 ( 1588 PWs) bands (ev): -8.2097 -8.2097 -8.1282 -8.1282 -7.4015 -7.4015 -7.2810 -7.2810 -7.2502 -7.2502 -2.6614 -2.6614 0.9032 0.9032 4.1992 4.1992 4.2923 4.2923 8.2494 8.2494 8.6838 8.6838 15.2420 15.2420 15.3894 15.3894 k = 0.4811-0.2778 0.3928 ( 1588 PWs) bands (ev): -8.2099 -8.2099 -8.1280 -8.1280 -7.4016 -7.4016 -7.2810 -7.2810 -7.2499 -7.2499 -2.6440 -2.6440 0.8793 0.8793 4.1927 4.1927 4.2857 4.2857 8.2466 8.2466 8.6723 8.6723 15.2798 15.2798 15.4399 15.4399 k = 0.4906-0.2832 0.4005 ( 1588 PWs) bands (ev): -8.2100 -8.2100 -8.1280 -8.1280 -7.4017 -7.4017 -7.2809 -7.2809 -7.2497 -7.2497 -2.6335 -2.6335 0.8647 0.8647 4.1888 4.1888 4.2818 4.2818 8.2450 8.2450 8.6653 8.6653 15.3028 15.3028 15.4713 15.4713 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -8.2100 -8.2100 -8.1279 -8.1279 -7.4017 -7.4017 -7.2809 -7.2809 -7.2497 -7.2497 -2.6299 -2.6299 0.8599 0.8599 4.1874 4.1874 4.2805 4.2805 8.2445 8.2445 8.6630 8.6630 15.3106 15.3106 15.4820 15.4820 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -8.2100 -8.2100 -8.1279 -8.1279 -7.4017 -7.4017 -7.2809 -7.2809 -7.2497 -7.2497 -2.6299 -2.6299 0.8599 0.8599 4.1874 4.1874 4.2805 4.2805 8.2445 8.2445 8.6630 8.6630 15.3106 15.3106 15.4820 15.4820 k = 0.5000-0.2780 0.4158 ( 1588 PWs) bands (ev): -8.2117 -8.2083 -8.1283 -8.1275 -7.4049 -7.3985 -7.2814 -7.2804 -7.2506 -7.2489 -2.6298 -2.6297 0.8600 0.8606 4.1805 4.1899 4.2780 4.2786 8.2464 8.2535 8.6676 8.6681 15.2840 15.2918 15.4762 15.4960 k = 0.5000-0.2673 0.4234 ( 1588 PWs) bands (ev): -8.2134 -8.2065 -8.1287 -8.1271 -7.4081 -7.3953 -7.2818 -7.2799 -7.2516 -7.2482 -2.6292 -2.6290 0.8610 0.8621 4.1693 4.1878 4.2711 4.2723 8.2591 8.2732 8.6819 8.6830 15.2253 15.2386 15.4585 15.5040 k = 0.5000-0.2566 0.4309 ( 1588 PWs) bands (ev): -8.2150 -8.2047 -8.1290 -8.1267 -7.4113 -7.3921 -7.2823 -7.2794 -7.2528 -7.2476 -2.6283 -2.6279 0.8628 0.8645 4.1539 4.1813 4.2599 4.2618 8.2826 8.3035 8.7058 8.7075 15.1489 15.1658 15.4090 15.4784 k = 0.5000-0.2459 0.4385 ( 1588 PWs) bands (ev): -8.2166 -8.2029 -8.1293 -8.1263 -7.4145 -7.3889 -7.2827 -7.2788 -7.2541 -7.2471 -2.6269 -2.6264 0.8654 0.8676 4.1347 4.1706 4.2446 4.2474 8.3167 8.3441 8.7390 8.7414 15.0610 15.0803 15.3263 15.4104 k = 0.5000-0.2352 0.4460 ( 1590 PWs) bands (ev): -8.2181 -8.2010 -8.1297 -8.1259 -7.4176 -7.3857 -7.2831 -7.2782 -7.2555 -7.2468 -2.6252 -2.6245 0.8688 0.8716 4.1120 4.1557 4.2255 4.2294 8.3610 8.3945 8.7813 8.7842 14.9639 14.9853 15.2175 15.3098 k = 0.5000-0.2245 0.4536 ( 1592 PWs) bands (ev): -8.2196 -8.1992 -8.1299 -8.1255 -7.4208 -7.3826 -7.2835 -7.2775 -7.2570 -7.2465 -2.6231 -2.6223 0.8729 0.8763 4.0863 4.1372 4.2030 4.2082 8.4152 8.4544 8.8322 8.8357 14.8586 14.8825 15.0898 15.1868 k = 0.5000-0.2138 0.4612 ( 1596 PWs) bands (ev): -8.2210 -8.1974 -8.1302 -8.1251 -7.4239 -7.3794 -7.2838 -7.2769 -7.2586 -7.2463 -2.6207 -2.6198 0.8777 0.8816 4.0580 4.1152 4.1776 4.1844 8.4788 8.5233 8.8912 8.8953 14.7454 14.7727 14.9489 15.0476 k = 0.5000-0.2031 0.4687 ( 1594 PWs) bands (ev): -8.2223 -8.1956 -8.1305 -8.1247 -7.4270 -7.3763 -7.2842 -7.2762 -7.2603 -7.2463 -2.6180 -2.6169 0.8832 0.8876 4.0275 4.0903 4.1495 4.1583 8.5515 8.6006 8.9579 8.9627 14.6238 14.6568 14.7996 14.8965 k = 0.5000-0.1925 0.4763 ( 1602 PWs) bands (ev): -8.2236 -8.1938 -8.1307 -8.1243 -7.4300 -7.3731 -7.2845 -7.2754 -7.2621 -7.2463 -2.6150 -2.6139 0.8893 0.8942 3.9953 4.0628 4.1195 4.1306 8.6326 8.6859 9.0316 9.0370 14.4924 14.5352 14.6464 14.7367 k = 0.5000-0.1818 0.4838 ( 1594 PWs) bands (ev): -8.2248 -8.1920 -8.1309 -8.1240 -7.4329 -7.3700 -7.2849 -7.2747 -7.2640 -7.2464 -2.6119 -2.6105 0.8958 0.9013 3.9620 4.0333 4.0878 4.1016 8.7218 8.7787 9.1119 9.1181 14.3492 14.4082 14.4945 14.5709 k = 0.5000-0.1711 0.4914 ( 1594 PWs) bands (ev): -8.2259 -8.1903 -8.1310 -8.1236 -7.4358 -7.3669 -7.2853 -7.2739 -7.2659 -7.2467 -2.6085 -2.6071 0.9028 0.9088 3.9279 4.0023 4.0551 4.0719 8.8185 8.8785 9.1981 9.2050 14.1930 14.2751 14.3470 14.4021 k = 0.5000-0.1604 0.4990 ( 1598 PWs) bands (ev): -8.2269 -8.1887 -8.1312 -8.1232 -7.4386 -7.3637 -7.2857 -7.2731 -7.2680 -7.2469 -2.6051 -2.6034 0.9102 0.9167 3.8936 3.9702 4.0217 4.0419 8.9222 8.9846 9.2896 9.2973 14.0256 14.1341 14.2041 14.2343 k = 0.5000-0.1497 0.5065 ( 1598 PWs) bands (ev): -8.2279 -8.1871 -8.1313 -8.1229 -7.4414 -7.3606 -7.2861 -7.2722 -7.2700 -7.2473 -2.6015 -2.5997 0.9178 0.9248 3.8594 3.9375 3.9882 4.0119 9.0323 9.0966 9.3856 9.3942 13.8506 13.9811 14.0641 14.0735 k = 0.5000-0.1390 0.5141 ( 1602 PWs) bands (ev): -8.2289 -8.1856 -8.1314 -8.1226 -7.4440 -7.3575 -7.2866 -7.2721 -7.2713 -7.2478 -2.5980 -2.5960 0.9255 0.9330 3.8258 3.9048 3.9550 3.9824 9.1483 9.2139 9.4855 9.4951 13.6707 13.8149 13.9227 13.9258 k = 0.5000-0.1283 0.5217 ( 1598 PWs) bands (ev): -8.2297 -8.1842 -8.1314 -8.1222 -7.4464 -7.3544 -7.2872 -7.2741 -7.2704 -7.2483 -2.5944 -2.5923 0.9334 0.9413 3.7931 3.8725 3.9226 3.9538 9.2698 9.3360 9.5885 9.5992 13.4883 13.6400 13.7792 13.7887 k = 0.5000-0.1176 0.5292 ( 1602 PWs) bands (ev): -8.2305 -8.1828 -8.1315 -8.1220 -7.4488 -7.3513 -7.2879 -7.2761 -7.2695 -7.2488 -2.5909 -2.5887 0.9411 0.9495 3.7617 3.8411 3.8913 3.9262 9.3962 9.4624 9.6938 9.7056 13.3046 13.4613 13.6394 13.6528 k = 0.5000-0.1069 0.5368 ( 1600 PWs) bands (ev): -8.2312 -8.1816 -8.1315 -8.1217 -7.4510 -7.3482 -7.2889 -7.2779 -7.2685 -7.2495 -2.5875 -2.5851 0.9488 0.9575 3.7319 3.8109 3.8614 3.9001 9.5270 9.5923 9.8003 9.8135 13.1208 13.2817 13.5026 13.5188 k = 0.5000-0.0962 0.5443 ( 1600 PWs) bands (ev): -8.2318 -8.1805 -8.1315 -8.1214 -7.4530 -7.3451 -7.2901 -7.2794 -7.2676 -7.2501 -2.5843 -2.5818 0.9561 0.9652 3.7040 3.7824 3.8334 3.8757 9.6614 9.7252 9.9070 9.9217 12.9379 13.1031 13.3688 13.3875 k = 0.5000-0.0855 0.5519 ( 1590 PWs) bands (ev): -8.2324 -8.1794 -8.1315 -8.1212 -7.4549 -7.3421 -7.2916 -7.2807 -7.2666 -7.2509 -2.5813 -2.5786 0.9631 0.9725 3.6782 3.7560 3.8075 3.8532 9.7989 9.8600 10.0126 10.0290 12.7569 12.9267 13.2391 13.2602 k = 0.5000-0.0748 0.5595 ( 1598 PWs) bands (ev): -8.2329 -8.1785 -8.1315 -8.1210 -7.4565 -7.3391 -7.2935 -7.2816 -7.2656 -7.2516 -2.5785 -2.5757 0.9695 0.9793 3.6549 3.7319 3.7841 3.8328 9.9384 9.9955 10.1155 10.1338 12.5787 12.7540 13.1146 13.1381 k = 0.5000-0.0642 0.5670 ( 1598 PWs) bands (ev): -8.2333 -8.1777 -8.1314 -8.1208 -7.4580 -7.3362 -7.2955 -7.2823 -7.2646 -7.2525 -2.5760 -2.5731 0.9753 0.9854 3.6342 3.7103 3.7632 3.8148 10.0787 10.1304 10.2138 10.2343 12.4047 12.5867 12.9972 13.0232 k = 0.5000-0.0535 0.5746 ( 1598 PWs) bands (ev): -8.2337 -8.1770 -8.1314 -8.1207 -7.4593 -7.3333 -7.2977 -7.2829 -7.2636 -7.2533 -2.5738 -2.5709 0.9805 0.9908 3.6163 3.6917 3.7453 3.7993 10.2179 10.2620 10.3053 10.3283 12.2369 12.4272 12.8893 12.9178 k = 0.5000-0.0428 0.5821 ( 1594 PWs) bands (ev): -8.2340 -8.1765 -8.1314 -8.1206 -7.4603 -7.3307 -7.2999 -7.2832 -7.2626 -7.2542 -2.5720 -2.5690 0.9848 0.9954 3.6015 3.6762 3.7304 3.7864 10.3528 10.3858 10.3875 10.4142 12.0781 12.2789 12.7936 12.8246 k = 0.5000-0.0321 0.5897 ( 1596 PWs) bands (ev): -8.2342 -8.1760 -8.1313 -8.1205 -7.4611 -7.3282 -7.3021 -7.2835 -7.2617 -7.2550 -2.5706 -2.5674 0.9882 0.9990 3.5898 3.6639 3.7186 3.7763 10.4546 10.4786 10.4810 10.5066 11.9334 12.1471 12.7135 12.7468 k = 0.5000-0.0214 0.5973 ( 1600 PWs) bands (ev): -8.2344 -8.1757 -8.1313 -8.1204 -7.4617 -7.3262 -7.3039 -7.2836 -7.2608 -7.2559 -2.5695 -2.5664 0.9907 1.0016 3.5813 3.6550 3.7101 3.7690 10.5079 10.5350 10.5894 10.5994 11.8114 12.0396 12.6525 12.6878 k = 0.5000-0.0107 0.6048 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1204 -7.4621 -7.3247 -7.3052 -7.2837 -7.2600 -7.2566 -2.5689 -2.5657 0.9923 1.0032 3.5762 3.6497 3.7050 3.7646 10.5411 10.5698 10.6636 10.6670 11.7258 11.9675 12.6141 12.6508 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1204 -7.4622 -7.3242 -7.3057 -7.2838 -7.2597 -7.2569 -2.5687 -2.5655 0.9928 1.0037 3.5745 3.6479 3.7033 3.7631 10.5525 10.5816 10.6868 10.6959 11.6943 11.9417 12.6011 12.6382 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1204 -7.4622 -7.3242 -7.3057 -7.2838 -7.2597 -7.2569 -2.5687 -2.5655 0.9928 1.0037 3.5745 3.6479 3.7033 3.7631 10.5525 10.5816 10.6868 10.6959 11.6943 11.9417 12.6011 12.6382 k = 0.4934 0.0114 0.6124 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1204 -7.4621 -7.3245 -7.3055 -7.2838 -7.2599 -7.2567 -2.5695 -2.5663 0.9930 1.0040 3.5652 3.6462 3.7072 3.7773 10.5350 10.5613 10.6847 10.6939 11.7092 11.9525 12.6116 12.6522 k = 0.4868 0.0228 0.6124 ( 1598 PWs) bands (ev): -8.2344 -8.1756 -8.1314 -8.1203 -7.4618 -7.3253 -7.3048 -7.2838 -7.2603 -7.2563 -2.5717 -2.5686 0.9936 1.0045 3.5437 3.6312 3.7313 3.8107 10.4772 10.4951 10.6869 10.6960 11.7536 11.9866 12.6419 12.6889 k = 0.4803 0.0342 0.6124 ( 1596 PWs) bands (ev): -8.2342 -8.1758 -8.1315 -8.1203 -7.4614 -7.3266 -7.3038 -7.2838 -7.2608 -7.2557 -2.5752 -2.5721 0.9943 1.0051 3.5182 3.6073 3.7717 3.8539 10.3821 10.3953 10.6932 10.7017 11.8231 12.0430 12.6893 12.7417 k = 0.4737 0.0456 0.6124 ( 1595 PWs) bands (ev): -8.2339 -8.1760 -8.1318 -8.1203 -7.4608 -7.3282 -7.3027 -7.2838 -7.2614 -7.2551 -2.5796 -2.5766 0.9950 1.0057 3.4920 3.5813 3.8211 3.9035 10.2593 10.2778 10.6996 10.7072 11.9115 12.1182 12.7503 12.8067 k = 0.4671 0.0570 0.6124 ( 1597 PWs) bands (ev): -8.2336 -8.1763 -8.1320 -8.1203 -7.4600 -7.3300 -7.3014 -7.2838 -7.2620 -7.2545 -2.5847 -2.5819 0.9955 1.0062 3.4663 3.5554 3.8764 3.9579 10.1218 10.1480 10.7042 10.7111 12.0133 12.2082 12.8220 12.8810 k = 0.4605 0.0684 0.6124 ( 1597 PWs) bands (ev): -8.2332 -8.1767 -8.1323 -8.1202 -7.4592 -7.3319 -7.3000 -7.2839 -7.2626 -7.2539 -2.5905 -2.5878 0.9959 1.0064 3.4416 3.5305 3.9362 4.0160 9.9780 10.0106 10.7066 10.7134 12.1250 12.3095 12.9020 12.9624 k = 0.4539 0.0798 0.6124 ( 1595 PWs) bands (ev): -8.2328 -8.1772 -8.1326 -8.1202 -7.4582 -7.3340 -7.2986 -7.2839 -7.2631 -7.2533 -2.5965 -2.5940 0.9959 1.0064 3.4184 3.5069 3.9994 4.0769 9.8325 9.8698 10.7070 10.7143 12.2438 12.4195 12.9882 13.0490 k = 0.4474 0.0912 0.6124 ( 1595 PWs) bands (ev): -8.2323 -8.1777 -8.1330 -8.1201 -7.4571 -7.3361 -7.2973 -7.2840 -7.2636 -7.2528 -2.6028 -2.6004 0.9958 1.0062 3.3966 3.4849 4.0649 4.1395 9.6887 9.7291 10.7056 10.7139 12.3681 12.5362 13.0785 13.1393 k = 0.4408 0.1026 0.6124 ( 1597 PWs) bands (ev): -8.2318 -8.1782 -8.1333 -8.1200 -7.4559 -7.3382 -7.2959 -7.2840 -7.2641 -7.2522 -2.6091 -2.6068 0.9954 1.0057 3.3765 3.4645 4.1316 4.2028 9.5491 9.5911 10.7030 10.7126 12.4965 12.6578 13.1714 13.2317 k = 0.4342 0.1140 0.6124 ( 1597 PWs) bands (ev): -8.2313 -8.1788 -8.1336 -8.1199 -7.4547 -7.3403 -7.2947 -7.2841 -7.2646 -7.2517 -2.6152 -2.6131 0.9948 1.0051 3.3581 3.4458 4.1985 4.2656 9.4158 9.4581 10.6997 10.7105 12.6281 12.7832 13.2652 13.3245 k = 0.4276 0.1253 0.6124 ( 1597 PWs) bands (ev): -8.2308 -8.1794 -8.1339 -8.1198 -7.4535 -7.3423 -7.2935 -7.2842 -7.2649 -7.2512 -2.6210 -2.6191 0.9941 1.0043 3.3415 3.4290 4.2643 4.3267 9.2907 9.3321 10.6959 10.7079 12.7622 12.9112 13.3582 13.4163 k = 0.4211 0.1367 0.6124 ( 1593 PWs) bands (ev): -8.2303 -8.1800 -8.1342 -8.1197 -7.4523 -7.3442 -7.2924 -7.2843 -7.2653 -7.2508 -2.6265 -2.6246 0.9933 1.0035 3.3268 3.4141 4.3277 4.3847 9.1757 9.2151 10.6920 10.7051 12.8979 13.0408 13.4487 13.5053 k = 0.4145 0.1481 0.6124 ( 1595 PWs) bands (ev): -8.2298 -8.1806 -8.1345 -8.1196 -7.4512 -7.3459 -7.2915 -7.2845 -7.2656 -7.2505 -2.6314 -2.6297 0.9925 1.0026 3.3140 3.4011 4.3873 4.4383 9.0722 9.1085 10.6881 10.7022 13.0343 13.1706 13.5348 13.5894 k = 0.4079 0.1595 0.6124 ( 1593 PWs) bands (ev): -8.2293 -8.1811 -8.1347 -8.1195 -7.4502 -7.3474 -7.2906 -7.2846 -7.2658 -7.2501 -2.6357 -2.6341 0.9917 1.0017 3.3030 3.3900 4.4419 4.4860 8.9819 9.0141 10.6846 10.6995 13.1704 13.2989 13.6146 13.6666 k = 0.4013 0.1709 0.6124 ( 1591 PWs) bands (ev): -8.2289 -8.1816 -8.1349 -8.1195 -7.4493 -7.3488 -7.2898 -7.2848 -7.2660 -7.2499 -2.6394 -2.6378 0.9910 1.0010 3.2941 3.3809 4.4898 4.5265 8.9063 8.9336 10.6815 10.6971 13.3046 13.4230 13.6861 13.7344 k = 0.3947 0.1823 0.6124 ( 1587 PWs) bands (ev): -8.2286 -8.1820 -8.1351 -8.1194 -7.4485 -7.3498 -7.2892 -7.2849 -7.2662 -7.2497 -2.6423 -2.6407 0.9903 1.0003 3.2871 3.3738 4.5298 4.5586 8.8467 8.8683 10.6790 10.6952 13.4340 13.5383 13.7474 13.7899 k = 0.3882 0.1937 0.6124 ( 1589 PWs) bands (ev): -8.2283 -8.1823 -8.1352 -8.1194 -7.4480 -7.3506 -7.2887 -7.2851 -7.2663 -7.2495 -2.6444 -2.6429 0.9899 0.9999 3.2820 3.3687 4.5606 4.5811 8.8043 8.8197 10.6771 10.6937 13.5521 13.6367 13.7971 13.8297 k = 0.3816 0.2051 0.6124 ( 1586 PWs) bands (ev): -8.2282 -8.1824 -8.1353 -8.1193 -7.4476 -7.3511 -7.2883 -7.2852 -7.2664 -7.2494 -2.6457 -2.6442 0.9896 0.9996 3.2790 3.3657 4.5808 4.5936 8.7795 8.7890 10.6760 10.6927 13.6439 13.7074 13.8326 13.8498 k = 0.3750 0.2165 0.6124 ( 1580 PWs) bands (ev): -8.2281 -8.1825 -8.1353 -8.1193 -7.4475 -7.3513 -7.2882 -7.2853 -7.2664 -7.2494 -2.6461 -2.6446 0.9895 0.9995 3.2780 3.3647 4.5884 4.5971 8.7719 8.7780 10.6756 10.6925 13.6799 13.7368 13.8469 13.8522 k = 0.3750 0.2165 0.6124 ( 1580 PWs) bands (ev): -8.2281 -8.1825 -8.1353 -8.1193 -7.4475 -7.3513 -7.2882 -7.2853 -7.2664 -7.2494 -2.6461 -2.6446 0.9895 0.9995 3.2780 3.3647 4.5884 4.5971 8.7719 8.7780 10.6756 10.6925 13.6799 13.7368 13.8469 13.8522 k = 0.3683 0.2126 0.6014 ( 1588 PWs) bands (ev): -8.2280 -8.1818 -8.1358 -8.1191 -7.4483 -7.3495 -7.2886 -7.2879 -7.2655 -7.2499 -2.6581 -2.6568 1.0047 1.0149 3.2477 3.3344 4.6253 4.6342 8.8057 8.8131 10.8223 10.8326 13.5859 13.6330 13.7863 13.7913 k = 0.3616 0.2088 0.5905 ( 1588 PWs) bands (ev): -8.2278 -8.1812 -8.1363 -8.1190 -7.4488 -7.3477 -7.2905 -7.2890 -7.2646 -7.2504 -2.6726 -2.6716 1.0214 1.0318 3.2240 3.3106 4.6637 4.6727 8.8403 8.8488 10.9582 10.9612 13.4850 13.5252 13.7308 13.7436 k = 0.3549 0.2049 0.5796 ( 1584 PWs) bands (ev): -8.2275 -8.1806 -8.1367 -8.1189 -7.4492 -7.3461 -7.2932 -7.2895 -7.2638 -7.2509 -2.6898 -2.6891 1.0401 1.0504 3.2070 3.2934 4.7035 4.7126 8.8755 8.8849 11.0757 11.0806 13.3805 13.4171 13.6675 13.6907 k = 0.3482 0.2010 0.5686 ( 1584 PWs) bands (ev): -8.2270 -8.1802 -8.1372 -8.1190 -7.4493 -7.3446 -7.2959 -7.2899 -7.2630 -7.2515 -2.7099 -2.7096 1.0609 1.0711 3.1968 3.2829 4.7446 4.7539 8.9109 8.9212 11.1738 11.1867 13.2745 13.3097 13.5797 13.6206 k = 0.3415 0.1972 0.5577 ( 1588 PWs) bands (ev): -8.2265 -8.1798 -8.1378 -8.1191 -7.4492 -7.3431 -7.2986 -7.2903 -7.2622 -7.2520 -2.7330 -2.7329 1.0842 1.0942 3.1934 3.2791 4.7869 4.7964 8.9465 8.9575 11.2543 11.2750 13.1682 13.2036 13.4708 13.5297 k = 0.3348 0.1933 0.5468 ( 1592 PWs) bands (ev): -8.2258 -8.1794 -8.1383 -8.1194 -7.4488 -7.3417 -7.3013 -7.2907 -7.2615 -7.2525 -2.7596 -2.7590 1.1103 1.1199 3.1967 3.2819 4.8303 4.8400 8.9820 8.9936 11.3168 11.3445 13.0622 13.0994 13.3517 13.4229 k = 0.3281 0.1894 0.5358 ( 1586 PWs) bands (ev): -8.2250 -8.1791 -8.1388 -8.1198 -7.4483 -7.3404 -7.3039 -7.2912 -7.2609 -7.2531 -2.7893 -2.7882 1.1395 1.1485 3.2064 3.2912 4.8748 4.8847 9.0171 9.0292 11.3621 11.3960 12.9569 12.9971 13.2289 13.3068 k = 0.3214 0.1856 0.5249 ( 1582 PWs) bands (ev): -8.2242 -8.1788 -8.1393 -8.1202 -7.4475 -7.3391 -7.3065 -7.2916 -7.2603 -7.2536 -2.8221 -2.8204 1.1721 1.1804 3.2225 3.3069 4.9202 4.9304 9.0514 9.0639 11.3921 11.4310 12.8523 12.8969 13.1056 13.1859 k = 0.3147 0.1817 0.5140 ( 1586 PWs) bands (ev): -8.2232 -8.1786 -8.1398 -8.1208 -7.4466 -7.3379 -7.3091 -7.2920 -7.2599 -7.2541 -2.8581 -2.8557 1.2084 1.2158 3.2447 3.3287 4.9665 4.9769 9.0847 9.0974 11.4090 11.4520 12.7480 12.7987 12.9835 13.0627 k = 0.3080 0.1778 0.5030 ( 1586 PWs) bands (ev): -8.2222 -8.1784 -8.1404 -8.1215 -7.4455 -7.3368 -7.3117 -7.2925 -7.2595 -7.2546 -2.8970 -2.8940 1.2485 1.2549 3.2728 3.3564 5.0136 5.0242 9.1164 9.1292 11.4155 11.4619 12.6440 12.7027 12.8641 12.9390 k = 0.3013 0.1740 0.4921 ( 1586 PWs) bands (ev): -8.2210 -8.1782 -8.1409 -8.1223 -7.4442 -7.3357 -7.3141 -7.2929 -7.2592 -7.2551 -2.9388 -2.9352 1.2928 1.2979 3.3064 3.3897 5.0613 5.0722 9.1463 9.1590 11.4143 11.4636 12.5399 12.6089 12.7483 12.8157 k = 0.2946 0.1701 0.4811 ( 1582 PWs) bands (ev): -8.2198 -8.1781 -8.1415 -8.1232 -7.4427 -7.3347 -7.3165 -7.2933 -7.2590 -7.2556 -2.9833 -2.9791 1.3413 1.3451 3.3454 3.4284 5.1095 5.1206 9.1738 9.1862 11.4079 11.4598 12.4353 12.5174 12.6368 12.6935 k = 0.2879 0.1662 0.4702 ( 1586 PWs) bands (ev): -8.2185 -8.1779 -8.1420 -8.1242 -7.4411 -7.3339 -7.3188 -7.2937 -7.2589 -7.2561 -3.0303 -3.0255 1.3941 1.3964 3.3894 3.4722 5.1582 5.1696 9.1984 9.2103 11.3983 11.4528 12.3299 12.4281 12.5301 12.5728 k = 0.2812 0.1624 0.4593 ( 1586 PWs) bands (ev): -8.2171 -8.1778 -8.1426 -8.1253 -7.4394 -7.3333 -7.3208 -7.2941 -7.2589 -7.2566 -3.0796 -3.0743 1.4513 1.4521 3.4382 3.5208 5.2072 5.2188 9.2197 9.2310 11.3876 11.4447 12.2240 12.3410 12.4284 12.4541 k = 0.2746 0.1585 0.4483 ( 1584 PWs) bands (ev): -8.2156 -8.1777 -8.1431 -8.1264 -7.4375 -7.3330 -7.3224 -7.2944 -7.2590 -7.2571 -3.1311 -3.1252 1.5121 1.5130 3.4916 3.5740 5.2564 5.2682 9.2372 9.2477 11.3773 11.4370 12.1177 12.2561 12.3316 12.3377 k = 0.2679 0.1546 0.4374 ( 1582 PWs) bands (ev): -8.2141 -8.1776 -8.1437 -8.1276 -7.4355 -7.3331 -7.3235 -7.2948 -7.2592 -7.2576 -3.1844 -3.1780 1.5765 1.5791 3.5492 3.6316 5.3056 5.3177 9.2505 9.2600 11.3685 11.4312 12.0116 12.1731 12.2242 12.2395 k = 0.2612 0.1508 0.4265 ( 1576 PWs) bands (ev): -8.2125 -8.1775 -8.1442 -8.1289 -7.4335 -7.3339 -7.3240 -7.2951 -7.2596 -7.2581 -3.2393 -3.2325 1.6453 1.6496 3.6108 3.6932 5.3548 5.3671 9.2592 9.2676 11.3623 11.4283 11.9063 12.0901 12.1155 12.1514 k = 0.2545 0.1469 0.4155 ( 1576 PWs) bands (ev): -8.2108 -8.1774 -8.1448 -8.1303 -7.4313 -7.3353 -7.3239 -7.2954 -7.2600 -7.2586 -3.2956 -3.2884 1.7184 1.7246 3.6762 3.7586 5.4038 5.4164 9.2630 9.2701 11.3592 11.4287 11.8024 11.9960 12.0231 12.0671 k = 0.2478 0.1430 0.4046 ( 1576 PWs) bands (ev): -8.2091 -8.1772 -8.1454 -8.1317 -7.4290 -7.3369 -7.3234 -7.2957 -7.2605 -7.2592 -3.3530 -3.3455 1.7958 1.8038 3.7451 3.8276 5.4526 5.4654 9.2618 9.2674 11.3595 11.4328 11.7007 11.8924 11.9456 11.9860 k = 0.2411 0.1392 0.3937 ( 1572 PWs) bands (ev): -8.2073 -8.1771 -8.1459 -8.1331 -7.4267 -7.3388 -7.3227 -7.2960 -7.2612 -7.2597 -3.4113 -3.4035 1.8774 1.8872 3.8174 3.9000 5.5009 5.5139 9.2553 9.2595 11.3632 11.4398 11.6026 11.7898 11.8728 11.9080 k = 0.2344 0.1353 0.3827 ( 1572 PWs) bands (ev): -8.2055 -8.1770 -8.1465 -8.1346 -7.4243 -7.3407 -7.3218 -7.2962 -7.2619 -7.2603 -3.4702 -3.4623 1.9631 1.9747 3.8927 3.9755 5.5487 5.5620 9.2437 9.2463 11.3698 11.4426 11.5153 11.6901 11.8036 11.8328 k = 0.2277 0.1315 0.3718 ( 1572 PWs) bands (ev): -8.2037 -8.1768 -8.1471 -8.1361 -7.4219 -7.3426 -7.3209 -7.2964 -7.2627 -7.2608 -3.5295 -3.5215 2.0528 2.0663 3.9709 4.0539 5.5959 5.6093 9.2270 9.2280 11.3780 11.3920 11.4881 11.5936 11.7385 11.7601 k = 0.2210 0.1276 0.3609 ( 1572 PWs) bands (ev): -8.2018 -8.1766 -8.1476 -8.1376 -7.4195 -7.3446 -7.3198 -7.2966 -7.2636 -7.2614 -3.5891 -3.5810 2.1465 2.1618 4.0517 4.1349 5.6423 5.6559 9.2047 9.2055 11.3057 11.3851 11.5015 11.5029 11.6787 11.6899 k = 0.2143 0.1237 0.3499 ( 1572 PWs) bands (ev): -8.1999 -8.1765 -8.1482 -8.1392 -7.4170 -7.3465 -7.3188 -7.2967 -7.2645 -7.2621 -3.6486 -3.6405 2.2440 2.2610 4.1350 4.2184 5.6878 5.7016 9.1769 9.1794 11.2183 11.3798 11.4215 11.5249 11.6221 11.6274 k = 0.2076 0.1199 0.3390 ( 1576 PWs) bands (ev): -8.1980 -8.1763 -8.1488 -8.1407 -7.4145 -7.3483 -7.3177 -7.2968 -7.2656 -7.2627 -3.7079 -3.6999 2.3451 2.3639 4.2205 4.3041 5.7323 5.7463 9.1448 9.1490 11.1332 11.3155 11.3939 11.5471 11.5591 11.5897 k = 0.2009 0.1160 0.3281 ( 1580 PWs) bands (ev): -8.1960 -8.1760 -8.1494 -8.1422 -7.4120 -7.3502 -7.3166 -7.2969 -7.2667 -7.2634 -3.7667 -3.7589 2.4499 2.4703 4.3079 4.3918 5.7757 5.7899 9.1087 9.1147 11.0513 11.2346 11.3703 11.4921 11.5711 11.5767 k = 0.1942 0.1121 0.3171 ( 1580 PWs) bands (ev): -8.1941 -8.1758 -8.1500 -8.1438 -7.4095 -7.3519 -7.3154 -7.2969 -7.2678 -7.2641 -3.8250 -3.8174 2.5582 2.5802 4.3971 4.4811 5.8180 5.8322 9.0690 9.0767 10.9729 11.1557 11.3332 11.4308 11.5695 11.6028 k = 0.1875 0.1083 0.3062 ( 1578 PWs) bands (ev): -8.1922 -8.1755 -8.1505 -8.1453 -7.4071 -7.3537 -7.3142 -7.2969 -7.2690 -7.2648 -3.8826 -3.8752 2.6698 2.6933 4.4878 4.5720 5.8590 5.8733 9.0260 9.0355 10.8982 11.0802 11.2875 11.3713 11.5773 11.6279 k = 0.1808 0.1044 0.2953 ( 1570 PWs) bands (ev): -8.1903 -8.1752 -8.1511 -8.1467 -7.4046 -7.3553 -7.3130 -7.2969 -7.2702 -7.2656 -3.9392 -3.9321 2.7847 2.8096 4.5798 4.6641 5.8986 5.9131 8.9799 8.9912 10.8274 11.0084 11.2381 11.3139 11.5883 11.6504 k = 0.1741 0.1005 0.2843 ( 1578 PWs) bands (ev): -8.1884 -8.1749 -8.1517 -8.1482 -7.4022 -7.3569 -7.3118 -7.2968 -7.2714 -7.2663 -3.9948 -3.9880 2.9026 2.9290 4.6728 4.7572 5.9368 5.9513 8.9310 8.9442 10.7605 10.9403 11.1876 11.2583 11.5984 11.6689 k = 0.1674 0.0967 0.2734 ( 1574 PWs) bands (ev): -8.1865 -8.1746 -8.1523 -8.1496 -7.3998 -7.3584 -7.3106 -7.2967 -7.2726 -7.2671 -4.0493 -4.0428 3.0236 3.0512 4.7666 4.8509 5.9736 5.9881 8.8795 8.8946 10.6978 10.8763 11.1373 11.2048 11.6050 11.6822 k = 0.1607 0.0928 0.2624 ( 1574 PWs) bands (ev): -8.1847 -8.1743 -8.1529 -8.1510 -7.3975 -7.3599 -7.3093 -7.2965 -7.2738 -7.2680 -4.1024 -4.0964 3.1474 3.1762 4.8608 4.9450 6.0088 6.0233 8.8256 8.8425 10.6393 10.8162 11.0878 11.1532 11.6063 11.6888 k = 0.1540 0.0889 0.2515 ( 1576 PWs) bands (ev): -8.1830 -8.1739 -8.1535 -8.1524 -7.3953 -7.3613 -7.3080 -7.2963 -7.2751 -7.2688 -4.1541 -4.1485 3.2740 3.3038 4.9552 5.0392 6.0424 6.0569 8.7693 8.7882 10.5850 10.7601 11.0396 11.1035 11.6008 11.6876 k = 0.1473 0.0851 0.2406 ( 1572 PWs) bands (ev): -8.1813 -8.1736 -8.1541 -8.1537 -7.3931 -7.3626 -7.3068 -7.2960 -7.2763 -7.2697 -4.2043 -4.1991 3.4032 3.4339 5.0495 5.1331 6.0744 6.0889 8.7109 8.7315 10.5352 10.7082 10.9928 11.0558 11.5875 11.6775 k = 0.1406 0.0812 0.2296 ( 1572 PWs) bands (ev): -8.1797 -8.1732 -8.1549 -8.1547 -7.3910 -7.3638 -7.3055 -7.2957 -7.2774 -7.2706 -4.2529 -4.2481 3.5349 3.5664 5.1433 5.2265 6.1048 6.1193 8.6502 8.6726 10.4897 10.6601 10.9478 11.0102 11.5655 11.6578 k = 0.1339 0.0773 0.2187 ( 1572 PWs) bands (ev): -8.1781 -8.1728 -8.1561 -8.1553 -7.3890 -7.3650 -7.3042 -7.2953 -7.2786 -7.2715 -4.2998 -4.2955 3.6690 3.7012 5.2363 5.3189 6.1335 6.1479 8.5873 8.6114 10.4485 10.6161 10.9045 10.9666 11.5345 11.6282 k = 0.1272 0.0735 0.2078 ( 1564 PWs) bands (ev): -8.1766 -8.1724 -8.1572 -8.1558 -7.3871 -7.3660 -7.3030 -7.2949 -7.2797 -7.2724 -4.3449 -4.3410 3.8053 3.8380 5.3282 5.4100 6.1606 6.1749 8.5221 8.5477 10.4118 10.5759 10.8633 10.9251 11.4949 11.5887 k = 0.1205 0.0696 0.1968 ( 1564 PWs) bands (ev): -8.1752 -8.1719 -8.1582 -8.1564 -7.3854 -7.3670 -7.3017 -7.2945 -7.2807 -7.2734 -4.3881 -4.3846 3.9436 3.9767 5.4186 5.4994 6.1860 6.2003 8.4546 8.4815 10.3793 10.5393 10.8243 10.8858 11.4469 11.5399 k = 0.1138 0.0657 0.1859 ( 1568 PWs) bands (ev): -8.1739 -8.1715 -8.1592 -8.1570 -7.3837 -7.3679 -7.3005 -7.2940 -7.2817 -7.2743 -4.4293 -4.4263 4.0839 4.1172 5.5072 5.5867 6.2098 6.2240 8.3845 8.4126 10.3511 10.5061 10.7877 10.8487 11.3917 11.4826 k = 0.1071 0.0619 0.1750 ( 1564 PWs) bands (ev): -8.1727 -8.1711 -8.1602 -8.1576 -7.3821 -7.3687 -7.2992 -7.2935 -7.2827 -7.2753 -4.4686 -4.4660 4.2259 4.2594 5.5935 5.6714 6.2320 6.2461 8.3118 8.3408 10.3269 10.4760 10.7538 10.8140 11.3307 11.4183 k = 0.1004 0.0580 0.1640 ( 1568 PWs) bands (ev): -8.1715 -8.1707 -8.1610 -8.1582 -7.3807 -7.3695 -7.2981 -7.2930 -7.2835 -7.2762 -4.5058 -4.5035 4.3696 4.4029 5.6771 5.7533 6.2527 6.2666 8.2362 8.2658 10.3066 10.4485 10.7228 10.7818 11.2650 11.3482 k = 0.0938 0.0541 0.1531 ( 1568 PWs) bands (ev): -8.1705 -8.1702 -8.1618 -8.1588 -7.3794 -7.3701 -7.2969 -7.2924 -7.2843 -7.2772 -4.5408 -4.5389 4.5146 4.5477 5.7577 5.8318 6.2718 6.2856 8.1576 8.1873 10.2897 10.4231 10.6951 10.7521 11.1967 11.2744 k = 0.0871 0.0503 0.1422 ( 1568 PWs) bands (ev): -8.1698 -8.1695 -8.1625 -8.1593 -7.3782 -7.3706 -7.2958 -7.2919 -7.2851 -7.2781 -4.5737 -4.5721 4.6609 4.6935 5.8348 5.9066 6.2894 6.3031 8.0757 8.1052 10.2759 10.3993 10.6711 10.7251 11.1274 11.1986 k = 0.0804 0.0464 0.1312 ( 1566 PWs) bands (ev): -8.1693 -8.1687 -8.1631 -8.1599 -7.3771 -7.3711 -7.2947 -7.2913 -7.2857 -7.2790 -4.6043 -4.6030 4.8081 4.8401 5.9081 5.9771 6.3055 6.3191 7.9903 8.0192 10.2648 10.3763 10.6510 10.7010 11.0587 11.1224 k = 0.0737 0.0425 0.1203 ( 1562 PWs) bands (ev): -8.1689 -8.1679 -8.1636 -8.1605 -7.3762 -7.3715 -7.2936 -7.2907 -7.2863 -7.2799 -4.6327 -4.6317 4.9562 4.9872 5.9771 6.0432 6.3203 6.3339 7.9013 7.9290 10.2557 10.3537 10.6351 10.6799 10.9924 11.0478 k = 0.0670 0.0387 0.1094 ( 1562 PWs) bands (ev): -8.1685 -8.1673 -8.1641 -8.1610 -7.3754 -7.3718 -7.2927 -7.2901 -7.2868 -7.2808 -4.6587 -4.6579 5.1047 5.1346 6.0415 6.1042 6.3339 6.3473 7.8083 7.8345 10.2478 10.3311 10.6233 10.6621 10.9295 10.9762 k = 0.0603 0.0348 0.0984 ( 1561 PWs) bands (ev): -8.1681 -8.1667 -8.1645 -8.1615 -7.3747 -7.3720 -7.2918 -7.2896 -7.2872 -7.2816 -4.6824 -4.6818 5.2533 5.2820 6.1009 6.1599 6.3462 6.3596 7.7115 7.7356 10.2406 10.3083 10.6156 10.6475 10.8715 10.9091 k = 0.0536 0.0309 0.0875 ( 1569 PWs) bands (ev): -8.1677 -8.1663 -8.1648 -8.1620 -7.3741 -7.3722 -7.2909 -7.2891 -7.2875 -7.2825 -4.7037 -4.7032 5.4018 5.4289 6.1549 6.2098 6.3575 6.3708 7.6106 7.6323 10.2333 10.2856 10.6114 10.6362 10.8190 10.8478 k = 0.0469 0.0271 0.0765 ( 1569 PWs) bands (ev): -8.1673 -8.1659 -8.1651 -8.1625 -7.3736 -7.3723 -7.2901 -7.2886 -7.2878 -7.2832 -4.7225 -4.7222 5.5495 5.5749 6.2032 6.2536 6.3681 6.3810 7.5059 7.5248 10.2254 10.2633 10.6102 10.6283 10.7726 10.7934 k = 0.0402 0.0232 0.0656 ( 1569 PWs) bands (ev): -8.1669 -8.1656 -8.1652 -8.1630 -7.3732 -7.3724 -7.2894 -7.2882 -7.2879 -7.2840 -4.7389 -4.7387 5.6960 5.7193 6.2455 6.2906 6.3782 6.3905 7.3976 7.4134 10.2168 10.2422 10.6113 10.6234 10.7328 10.7466 k = 0.0335 0.0193 0.0547 ( 1573 PWs) bands (ev): -8.1666 -8.1653 -8.1653 -8.1634 -7.3729 -7.3725 -7.2888 -7.2880 -7.2878 -7.2846 -4.7528 -4.7527 5.8402 5.8612 6.2815 6.3205 6.3884 6.3993 7.2862 7.2988 10.2075 10.2229 10.6137 10.6211 10.6993 10.7076 k = 0.0268 0.0155 0.0437 ( 1585 PWs) bands (ev): -8.1663 -8.1654 -8.1652 -8.1638 -7.3727 -7.3725 -7.2883 -7.2880 -7.2875 -7.2853 -4.7643 -4.7642 5.9806 5.9990 6.3113 6.3428 6.3990 6.4076 7.1729 7.1820 10.1980 10.2062 10.6167 10.6206 10.6722 10.6765 k = 0.0201 0.0116 0.0328 ( 1595 PWs) bands (ev): -8.1660 -8.1654 -8.1651 -8.1642 -7.3725 -7.3724 -7.2879 -7.2879 -7.2873 -7.2858 -4.7732 -4.7731 6.1140 6.1294 6.3360 6.3591 6.4097 6.4152 7.0597 7.0655 10.1891 10.1927 10.6198 10.6214 10.6513 10.6531 k = 0.0134 0.0077 0.0219 ( 1611 PWs) bands (ev): -8.1657 -8.1653 -8.1651 -8.1646 -7.3725 -7.3724 -7.2878 -7.2876 -7.2872 -7.2864 -4.7795 -4.7795 6.2321 6.2428 6.3602 6.3741 6.4188 6.4217 6.9514 6.9542 10.1817 10.1828 10.6222 10.6227 10.6364 10.6368 k = 0.0067 0.0039 0.0109 ( 1611 PWs) bands (ev): -8.1654 -8.1652 -8.1651 -8.1649 -7.3724 -7.3724 -7.2875 -7.2873 -7.2872 -7.2868 -4.7834 -4.7834 6.3094 6.3120 6.3987 6.4016 6.4250 6.4260 6.8611 6.8617 10.1768 10.1769 10.6238 10.6239 10.6274 10.6274 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -8.1652 -8.1652 -8.1652 -8.1652 -7.3724 -7.3724 -7.2872 -7.2872 -7.2872 -7.2872 -4.7846 -4.7846 6.3285 6.3285 6.4274 6.4274 6.4274 6.4274 6.8213 6.8213 10.1752 10.1752 10.6245 10.6245 10.6245 10.6245 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -8.1652 -8.1652 -8.1652 -8.1652 -7.3724 -7.3724 -7.2872 -7.2872 -7.2872 -7.2872 -4.7846 -4.7846 6.3285 6.3285 6.4274 6.4274 6.4274 6.4274 6.8213 6.8213 10.1752 10.1752 10.6245 10.6245 10.6245 10.6245 k = 0.0109 0.0063 0.0044 ( 1606 PWs) bands (ev): -8.1654 -8.1652 -8.1652 -8.1649 -7.3724 -7.3724 -7.2875 -7.2872 -7.2872 -7.2868 -4.7834 -4.7834 6.3107 6.3107 6.4003 6.4003 6.4254 6.4264 6.8609 6.8609 10.1769 10.1769 10.6247 10.6247 10.6266 10.6267 k = 0.0217 0.0126 0.0089 ( 1615 PWs) bands (ev): -8.1657 -8.1652 -8.1652 -8.1646 -7.3724 -7.3724 -7.2878 -7.2874 -7.2874 -7.2863 -4.7796 -4.7796 6.2361 6.2361 6.3694 6.3694 6.4207 6.4227 6.9507 6.9507 10.1823 10.1823 10.6255 10.6255 10.6331 10.6333 k = 0.0326 0.0188 0.0133 ( 1594 PWs) bands (ev): -8.1659 -8.1653 -8.1653 -8.1642 -7.3725 -7.3725 -7.2879 -7.2877 -7.2877 -7.2858 -4.7733 -4.7733 6.1181 6.1181 6.3540 6.3540 6.4133 6.4163 7.0579 7.0579 10.1915 10.1915 10.6276 10.6276 10.6441 10.6444 k = 0.0435 0.0251 0.0177 ( 1588 PWs) bands (ev): -8.1661 -8.1654 -8.1654 -8.1638 -7.3726 -7.3726 -7.2880 -7.2880 -7.2880 -7.2851 -4.7645 -4.7645 5.9833 5.9833 6.3410 6.3410 6.4032 6.4072 7.1690 7.1690 10.2042 10.2042 10.6310 10.6310 10.6592 10.6596 k = 0.0543 0.0314 0.0222 ( 1576 PWs) bands (ev): -8.1663 -8.1655 -8.1655 -8.1635 -7.3727 -7.3727 -7.2885 -7.2885 -7.2879 -7.2844 -4.7532 -4.7532 5.8404 5.8404 6.3267 6.3267 6.3906 6.3954 7.2786 7.2786 10.2205 10.2205 10.6365 10.6365 10.6783 10.6789 k = 0.0652 0.0377 0.0266 ( 1570 PWs) bands (ev): -8.1664 -8.1656 -8.1656 -8.1631 -7.3728 -7.3728 -7.2890 -7.2890 -7.2878 -7.2836 -4.7394 -4.7394 5.6926 5.6926 6.3104 6.3104 6.3755 6.3812 7.3842 7.3842 10.2404 10.2404 10.6447 10.6447 10.7011 10.7019 k = 0.0761 0.0439 0.0311 ( 1570 PWs) bands (ev): -8.1665 -8.1658 -8.1658 -8.1627 -7.3729 -7.3729 -7.2897 -7.2897 -7.2876 -7.2828 -4.7231 -4.7231 5.5414 5.5414 6.2919 6.2919 6.3582 6.3647 7.4843 7.4843 10.2640 10.2640 10.6562 10.6562 10.7274 10.7284 k = 0.0870 0.0502 0.0355 ( 1570 PWs) bands (ev): -8.1666 -8.1659 -8.1659 -8.1623 -7.3731 -7.3731 -7.2904 -7.2904 -7.2873 -7.2819 -4.7044 -4.7044 5.3878 5.3878 6.2713 6.2713 6.3387 6.3461 7.5778 7.5778 10.2917 10.2917 10.6717 10.6717 10.7567 10.7580 k = 0.0978 0.0565 0.0399 ( 1570 PWs) bands (ev): -8.1667 -8.1661 -8.1661 -8.1619 -7.3733 -7.3733 -7.2912 -7.2912 -7.2870 -7.2809 -4.6833 -4.6833 5.2323 5.2323 6.2488 6.2488 6.3173 6.3254 7.6636 7.6636 10.3236 10.3236 10.6914 10.6914 10.7888 10.7903 k = 0.1087 0.0628 0.0444 ( 1573 PWs) bands (ev): -8.1667 -8.1664 -8.1664 -8.1614 -7.3735 -7.3735 -7.2921 -7.2921 -7.2865 -7.2799 -4.6599 -4.6599 5.0754 5.0754 6.2244 6.2244 6.2941 6.3029 7.7413 7.7413 10.3601 10.3601 10.7157 10.7157 10.8232 10.8251 k = 0.1196 0.0690 0.0488 ( 1573 PWs) bands (ev): -8.1667 -8.1666 -8.1666 -8.1610 -7.3737 -7.3737 -7.2930 -7.2930 -7.2860 -7.2788 -4.6341 -4.6341 4.9175 4.9175 6.1984 6.1984 6.2695 6.2789 7.8103 7.8103 10.4015 10.4015 10.7447 10.7447 10.8595 10.8617 k = 0.1304 0.0753 0.0532 ( 1576 PWs) bands (ev): -8.1669 -8.1669 -8.1667 -8.1606 -7.3739 -7.3739 -7.2940 -7.2940 -7.2854 -7.2777 -4.6060 -4.6060 4.7589 4.7589 6.1710 6.1710 6.2434 6.2534 7.8703 7.8703 10.4481 10.4481 10.7785 10.7785 10.8971 10.8998 k = 0.1413 0.0816 0.0577 ( 1576 PWs) bands (ev): -8.1672 -8.1672 -8.1666 -8.1601 -7.3741 -7.3741 -7.2951 -7.2951 -7.2847 -7.2766 -4.5756 -4.5756 4.5999 4.5999 6.1424 6.1424 6.2162 6.2267 7.9212 7.9212 10.4995 10.4995 10.8171 10.8171 10.9358 10.9388 k = 0.1522 0.0879 0.0621 ( 1570 PWs) bands (ev): -8.1676 -8.1676 -8.1665 -8.1597 -7.3743 -7.3743 -7.2962 -7.2962 -7.2839 -7.2754 -4.5431 -4.5431 4.4408 4.4408 6.1128 6.1128 6.1880 6.1989 7.9631 7.9631 10.5553 10.5553 10.8610 10.8610 10.9748 10.9783 k = 0.1630 0.0941 0.0666 ( 1570 PWs) bands (ev): -8.1679 -8.1679 -8.1664 -8.1593 -7.3746 -7.3746 -7.2974 -7.2974 -7.2831 -7.2741 -4.5084 -4.5084 4.2818 4.2818 6.0824 6.0824 6.1591 6.1704 7.9964 7.9964 10.6142 10.6142 10.9107 10.9107 11.0138 11.0177 k = 0.1739 0.1004 0.0710 ( 1570 PWs) bands (ev): -8.1683 -8.1683 -8.1663 -8.1589 -7.3748 -7.3748 -7.2985 -7.2985 -7.2822 -7.2729 -4.4716 -4.4716 4.1231 4.1231 6.0514 6.0514 6.1295 6.1411 8.0217 8.0217 10.6745 10.6745 10.9671 10.9671 11.0521 11.0564 k = 0.1848 0.1067 0.0754 ( 1570 PWs) bands (ev): -8.1687 -8.1687 -8.1661 -8.1585 -7.3750 -7.3750 -7.2997 -7.2997 -7.2812 -7.2716 -4.4329 -4.4329 3.9651 3.9651 6.0199 6.0199 6.0995 6.1114 8.0395 8.0395 10.7339 10.7339 11.0315 11.0315 11.0893 11.0940 k = 0.1957 0.1130 0.0799 ( 1576 PWs) bands (ev): -8.1691 -8.1691 -8.1660 -8.1581 -7.3752 -7.3752 -7.3010 -7.3010 -7.2801 -7.2703 -4.3922 -4.3922 3.8079 3.8079 5.9882 5.9882 6.0693 6.0813 8.0508 8.0508 10.7905 10.7905 11.1049 11.1049 11.1250 11.1300 k = 0.2065 0.1192 0.0843 ( 1576 PWs) bands (ev): -8.1696 -8.1696 -8.1657 -8.1577 -7.3754 -7.3754 -7.3022 -7.3022 -7.2790 -7.2690 -4.3496 -4.3496 3.6519 3.6519 5.9564 5.9564 6.0389 6.0511 8.0562 8.0562 10.8425 10.8425 11.1586 11.1639 11.1878 11.1878 k = 0.2174 0.1255 0.0887 ( 1579 PWs) bands (ev): -8.1700 -8.1700 -8.1655 -8.1573 -7.3756 -7.3756 -7.3034 -7.3034 -7.2779 -7.2677 -4.3053 -4.3053 3.4971 3.4971 5.9246 5.9246 6.0086 6.0209 8.0565 8.0565 10.8894 10.8894 11.1898 11.1954 11.2797 11.2797 k = 0.2283 0.1318 0.0932 ( 1579 PWs) bands (ev): -8.1705 -8.1705 -8.1653 -8.1570 -7.3758 -7.3758 -7.3046 -7.3046 -7.2767 -7.2664 -4.2594 -4.2594 3.3439 3.3439 5.8931 5.8931 5.9785 5.9908 8.0527 8.0527 10.9310 10.9310 11.2183 11.2241 11.3795 11.3795 k = 0.2391 0.1381 0.0976 ( 1582 PWs) bands (ev): -8.1710 -8.1710 -8.1650 -8.1567 -7.3760 -7.3760 -7.3059 -7.3059 -7.2755 -7.2650 -4.2119 -4.2119 3.1925 3.1925 5.8619 5.8619 5.9487 5.9610 8.0453 8.0453 10.9677 10.9677 11.2437 11.2497 11.4860 11.4860 k = 0.2500 0.1443 0.1021 ( 1582 PWs) bands (ev): -8.1715 -8.1715 -8.1647 -8.1564 -7.3762 -7.3762 -7.3071 -7.3071 -7.2742 -7.2638 -4.1630 -4.1630 3.0431 3.0431 5.8312 5.8312 5.9194 5.9316 8.0351 8.0351 10.9997 10.9997 11.2660 11.2721 11.5977 11.5977 k = 0.2609 0.1506 0.1065 ( 1582 PWs) bands (ev): -8.1721 -8.1721 -8.1644 -8.1561 -7.3764 -7.3764 -7.3083 -7.3083 -7.2729 -7.2625 -4.1128 -4.1128 2.8960 2.8960 5.8010 5.8010 5.8906 5.9027 8.0226 8.0226 11.0274 11.0274 11.2851 11.2911 11.7134 11.7134 k = 0.2717 0.1569 0.1109 ( 1588 PWs) bands (ev): -8.1726 -8.1726 -8.1641 -8.1559 -7.3765 -7.3765 -7.3094 -7.3094 -7.2716 -7.2612 -4.0615 -4.0615 2.7514 2.7514 5.7716 5.7716 5.8625 5.8744 8.0083 8.0083 11.0510 11.0510 11.3008 11.3068 11.8320 11.8320 k = 0.2826 0.1632 0.1154 ( 1594 PWs) bands (ev): -8.1731 -8.1731 -8.1638 -8.1556 -7.3767 -7.3767 -7.3106 -7.3106 -7.2702 -7.2600 -4.0093 -4.0093 2.6096 2.6096 5.7429 5.7429 5.8351 5.8468 7.9928 7.9928 11.0709 11.0709 11.3134 11.3192 11.9525 11.9525 k = 0.2935 0.1694 0.1198 ( 1594 PWs) bands (ev): -8.1737 -8.1737 -8.1634 -8.1554 -7.3768 -7.3768 -7.3117 -7.3117 -7.2689 -7.2588 -3.9563 -3.9563 2.4710 2.4710 5.7151 5.7151 5.8086 5.8200 7.9764 7.9764 11.0873 11.0873 11.3230 11.3285 12.0737 12.0737 k = 0.3043 0.1757 0.1242 ( 1600 PWs) bands (ev): -8.1742 -8.1742 -8.1631 -8.1553 -7.3769 -7.3769 -7.3127 -7.3127 -7.2675 -7.2577 -3.9027 -3.9027 2.3356 2.3356 5.6883 5.6883 5.7831 5.7941 7.9595 7.9595 11.1005 11.1005 11.3297 11.3349 12.1949 12.1949 k = 0.3152 0.1820 0.1287 ( 1594 PWs) bands (ev): -8.1748 -8.1748 -8.1627 -8.1551 -7.3770 -7.3770 -7.3137 -7.3137 -7.2662 -7.2566 -3.8489 -3.8489 2.2040 2.2040 5.6626 5.6626 5.7585 5.7692 7.9424 7.9424 11.1108 11.1108 11.3339 11.3389 12.3149 12.3149 k = 0.3261 0.1883 0.1331 ( 1594 PWs) bands (ev): -8.1753 -8.1753 -8.1623 -8.1550 -7.3771 -7.3771 -7.3147 -7.3147 -7.2648 -7.2556 -3.7949 -3.7949 2.0764 2.0764 5.6380 5.6380 5.7351 5.7453 7.9253 7.9253 11.1184 11.1184 11.3357 11.3404 12.4328 12.4328 k = 0.3370 0.1945 0.1376 ( 1591 PWs) bands (ev): -8.1758 -8.1758 -8.1620 -8.1549 -7.3772 -7.3772 -7.3156 -7.3156 -7.2635 -7.2546 -3.7412 -3.7412 1.9531 1.9531 5.6146 5.6146 5.7128 5.7226 7.9085 7.9085 11.1237 11.1237 11.3355 11.3398 12.5474 12.5474 k = 0.3478 0.2008 0.1420 ( 1597 PWs) bands (ev): -8.1764 -8.1764 -8.1616 -8.1548 -7.3773 -7.3773 -7.3165 -7.3165 -7.2622 -7.2537 -3.6879 -3.6879 1.8346 1.8346 5.5924 5.5924 5.6917 5.7010 7.8921 7.8921 11.1269 11.1269 11.3336 11.3376 12.6579 12.6579 k = 0.3587 0.2071 0.1464 ( 1597 PWs) bands (ev): -8.1769 -8.1769 -8.1612 -8.1548 -7.3774 -7.3774 -7.3173 -7.3173 -7.2609 -7.2529 -3.6356 -3.6356 1.7212 1.7212 5.5715 5.5715 5.6718 5.6806 7.8764 7.8764 11.1284 11.1284 11.3304 11.3340 12.7630 12.7630 k = 0.3696 0.2134 0.1509 ( 1592 PWs) bands (ev): -8.1773 -8.1773 -8.1608 -8.1548 -7.3775 -7.3775 -7.3181 -7.3181 -7.2597 -7.2521 -3.5844 -3.5844 1.6133 1.6133 5.5520 5.5520 5.6533 5.6616 7.8613 7.8613 11.1285 11.1285 11.3261 11.3293 12.8616 12.8616 k = 0.3804 0.2196 0.1553 ( 1592 PWs) bands (ev): -8.1778 -8.1778 -8.1604 -8.1548 -7.3775 -7.3775 -7.3188 -7.3188 -7.2585 -7.2514 -3.5349 -3.5349 1.5114 1.5114 5.5339 5.5339 5.6362 5.6438 7.8472 7.8472 11.1275 11.1275 11.3210 11.3239 12.9530 12.9530 k = 0.3913 0.2259 0.1597 ( 1586 PWs) bands (ev): -8.1782 -8.1782 -8.1600 -8.1548 -7.3776 -7.3776 -7.3194 -7.3194 -7.2574 -7.2508 -3.4874 -3.4874 1.4159 1.4159 5.5172 5.5172 5.6204 5.6275 7.8340 7.8340 11.1257 11.1257 11.3155 11.3181 13.0362 13.0362 k = 0.4022 0.2322 0.1642 ( 1586 PWs) bands (ev): -8.1786 -8.1786 -8.1597 -8.1549 -7.3776 -7.3776 -7.3200 -7.3200 -7.2563 -7.2503 -3.4424 -3.4424 1.3274 1.3274 5.5021 5.5021 5.6061 5.6125 7.8218 7.8218 11.1232 11.1232 11.3098 11.3120 13.1106 13.1106 k = 0.4130 0.2385 0.1686 ( 1586 PWs) bands (ev): -8.1790 -8.1790 -8.1593 -8.1550 -7.3777 -7.3777 -7.3206 -7.3206 -7.2552 -7.2498 -3.4003 -3.4003 1.2463 1.2463 5.4884 5.4884 5.5932 5.5990 7.8108 7.8108 11.1204 11.1204 11.3040 11.3059 13.1759 13.1759 k = 0.4239 0.2447 0.1731 ( 1586 PWs) bands (ev): -8.1793 -8.1793 -8.1589 -8.1551 -7.3777 -7.3777 -7.3210 -7.3210 -7.2543 -7.2495 -3.3617 -3.3617 1.1732 1.1732 5.4763 5.4763 5.5819 5.5870 7.8009 7.8009 11.1174 11.1174 11.2984 11.3001 13.2321 13.2321 k = 0.4348 0.2510 0.1775 ( 1580 PWs) bands (ev): -8.1796 -8.1796 -8.1586 -8.1553 -7.3777 -7.3777 -7.3214 -7.3214 -7.2534 -7.2492 -3.3270 -3.3270 1.1085 1.1085 5.4657 5.4657 5.5720 5.5764 7.7923 7.7923 11.1144 11.1144 11.2933 11.2947 13.2794 13.2794 k = 0.4457 0.2573 0.1819 ( 1580 PWs) bands (ev): -8.1798 -8.1798 -8.1582 -8.1555 -7.3777 -7.3777 -7.3218 -7.3218 -7.2525 -7.2491 -3.2966 -3.2966 1.0528 1.0528 5.4567 5.4567 5.5637 5.5674 7.7849 7.7849 11.1117 11.1117 11.2887 11.2898 13.3181 13.3181 k = 0.4565 0.2636 0.1864 ( 1580 PWs) bands (ev): -8.1800 -8.1800 -8.1579 -8.1556 -7.3778 -7.3778 -7.3220 -7.3220 -7.2518 -7.2490 -3.2711 -3.2711 1.0065 1.0065 5.4494 5.4494 5.5570 5.5599 7.7789 7.7789 11.1092 11.1092 11.2847 11.2856 13.3487 13.3487 k = 0.4674 0.2698 0.1908 ( 1580 PWs) bands (ev): -8.1802 -8.1802 -8.1575 -8.1559 -7.3778 -7.3778 -7.3223 -7.3223 -7.2511 -7.2490 -3.2508 -3.2508 0.9700 0.9700 5.4436 5.4436 5.5518 5.5540 7.7741 7.7741 11.1072 11.1072 11.2816 11.2822 13.3719 13.3719 k = 0.4783 0.2761 0.1952 ( 1568 PWs) bands (ev): -8.1803 -8.1803 -8.1572 -8.1561 -7.3778 -7.3778 -7.3224 -7.3224 -7.2505 -7.2491 -3.2361 -3.2361 0.9437 0.9437 5.4395 5.4395 5.5482 5.5497 7.7707 7.7707 11.1058 11.1058 11.2793 11.2798 13.3880 13.3880 k = 0.4891 0.2824 0.1997 ( 1568 PWs) bands (ev): -8.1804 -8.1804 -8.1569 -8.1563 -7.3778 -7.3778 -7.3225 -7.3225 -7.2500 -7.2493 -3.2271 -3.2271 0.9278 0.9278 5.4371 5.4371 5.5462 5.5469 7.7686 7.7686 11.1048 11.1048 11.2780 11.2782 13.3975 13.3975 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -8.1804 -8.1804 -8.1566 -8.1566 -7.3778 -7.3778 -7.3225 -7.3225 -7.2496 -7.2496 -3.2241 -3.2241 0.9224 0.9224 5.4362 5.4362 5.5458 5.5458 7.7680 7.7680 11.1045 11.1045 11.2776 11.2776 13.4006 13.4006 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -8.1804 -8.1804 -8.1566 -8.1566 -7.3778 -7.3778 -7.3225 -7.3225 -7.2496 -7.2496 -3.2241 -3.2241 0.9224 0.9224 5.4362 5.4362 5.5458 5.5458 7.7680 7.7680 11.1045 11.1045 11.2776 11.2776 13.4006 13.4006 k = 0.5038 0.2777 0.2103 ( 1568 PWs) bands (ev): -8.1823 -8.1787 -8.1565 -8.1565 -7.3813 -7.3743 -7.3235 -7.3215 -7.2497 -7.2497 -3.2235 -3.2230 0.9228 0.9234 5.4254 5.4348 5.5396 5.5400 7.7748 7.7821 11.1012 11.1072 11.2770 11.2772 13.3978 13.4088 k = 0.5076 0.2668 0.2165 ( 1569 PWs) bands (ev): -8.1843 -8.1772 -8.1562 -8.1561 -7.3849 -7.3709 -7.3244 -7.3204 -7.2497 -7.2497 -3.2210 -3.2201 0.9243 0.9255 5.4002 5.4202 5.5227 5.5253 7.8022 7.8162 11.0957 11.1084 11.2763 11.2774 13.4000 13.4216 k = 0.5114 0.2559 0.2227 ( 1572 PWs) bands (ev): -8.1865 -8.1760 -8.1558 -8.1555 -7.3884 -7.3675 -7.3253 -7.3193 -7.2498 -7.2498 -3.2168 -3.2155 0.9272 0.9289 5.3575 5.3888 5.5004 5.5067 7.8485 7.8685 11.0855 11.1051 11.2790 11.2820 13.4064 13.4380 k = 0.5152 0.2449 0.2289 ( 1576 PWs) bands (ev): -8.1887 -8.1750 -8.1553 -8.1545 -7.3920 -7.3642 -7.3260 -7.3180 -7.2500 -7.2499 -3.2109 -3.2091 0.9312 0.9335 5.2970 5.3376 5.4782 5.4870 7.9112 7.9361 11.0676 11.0938 11.2897 11.2947 13.4152 13.4560 k = 0.5189 0.2340 0.2351 ( 1578 PWs) bands (ev): -8.1909 -8.1744 -8.1547 -8.1532 -7.3955 -7.3609 -7.3267 -7.3168 -7.2502 -7.2501 -3.2031 -3.2010 0.9364 0.9393 5.2213 5.2687 5.4568 5.4667 7.9873 8.0160 11.0418 11.0729 11.3113 11.3174 13.4245 13.4734 k = 0.5227 0.2231 0.2412 ( 1576 PWs) bands (ev): -8.1931 -8.1740 -8.1540 -8.1517 -7.3990 -7.3578 -7.3272 -7.3155 -7.2504 -7.2503 -3.1937 -3.1912 0.9426 0.9461 5.1336 5.1861 5.4351 5.4452 8.0738 8.1052 11.0095 11.0440 11.3439 11.3503 13.4320 13.4880 k = 0.5265 0.2121 0.2474 ( 1577 PWs) bands (ev): -8.1953 -8.1738 -8.1532 -8.1499 -7.4025 -7.3548 -7.3277 -7.3142 -7.2507 -7.2505 -3.1826 -3.1797 0.9499 0.9539 5.0372 5.0937 5.4119 5.4219 8.1678 8.2009 10.9732 11.0098 11.3860 11.3923 13.4358 13.4976 k = 0.5303 0.2012 0.2536 ( 1583 PWs) bands (ev): -8.1975 -8.1738 -8.1524 -8.1481 -7.4059 -7.3520 -7.3280 -7.3128 -7.2511 -7.2507 -3.1698 -3.1667 0.9582 0.9627 4.9342 4.9941 5.3869 5.3968 8.2664 8.3004 10.9354 10.9732 11.4364 11.4424 13.4338 13.5005 k = 0.5341 0.1903 0.2598 ( 1583 PWs) bands (ev): -8.1997 -8.1738 -8.1516 -8.1461 -7.4093 -7.3494 -7.3281 -7.3114 -7.2515 -7.2509 -3.1555 -3.1520 0.9673 0.9723 4.8269 4.8896 5.3600 5.3697 8.3672 8.4013 10.8985 10.9369 11.4943 11.5000 13.4249 13.4954 k = 0.5379 0.1793 0.2660 ( 1581 PWs) bands (ev): -8.2018 -8.1740 -8.1508 -8.1441 -7.4126 -7.3470 -7.3279 -7.3100 -7.2519 -7.2512 -3.1396 -3.1359 0.9771 0.9826 4.7168 4.7818 5.3311 5.3408 8.4678 8.5012 10.8649 10.9031 11.5589 11.5645 13.4083 13.4818 k = 0.5417 0.1684 0.2722 ( 1579 PWs) bands (ev): -8.2038 -8.1743 -8.1499 -8.1421 -7.4158 -7.3450 -7.3275 -7.3086 -7.2523 -7.2514 -3.1221 -3.1183 0.9875 0.9934 4.6051 4.6724 5.3005 5.3101 8.5657 8.5978 10.8364 10.8740 11.6297 11.6352 13.3838 13.4596 k = 0.5455 0.1575 0.2784 ( 1579 PWs) bands (ev): -8.2058 -8.1745 -8.1491 -8.1400 -7.4189 -7.3434 -7.3267 -7.3072 -7.2529 -7.2516 -3.1033 -3.0994 0.9984 1.0046 4.4932 4.5623 5.2684 5.2779 8.6586 8.6887 10.8152 10.8517 11.7061 11.7117 13.3518 13.4296 k = 0.5492 0.1465 0.2845 ( 1577 PWs) bands (ev): -8.2078 -8.1749 -8.1482 -8.1381 -7.4219 -7.3422 -7.3255 -7.3058 -7.2534 -7.2518 -3.0831 -3.0792 1.0095 1.0161 4.3818 4.4527 5.2348 5.2444 8.7445 8.7718 10.8029 10.8379 11.7877 11.7936 13.3131 13.3926 k = 0.5530 0.1356 0.2907 ( 1581 PWs) bands (ev): -8.2096 -8.1752 -8.1473 -8.1361 -7.4248 -7.3414 -7.3240 -7.3044 -7.2540 -7.2520 -3.0617 -3.0577 1.0206 1.0275 4.2720 4.3445 5.2002 5.2097 8.8211 8.8452 10.8011 10.8342 11.8738 11.8803 13.2690 13.3501 k = 0.5568 0.1247 0.2969 ( 1581 PWs) bands (ev): -8.2114 -8.1755 -8.1464 -8.1343 -7.4276 -7.3409 -7.3222 -7.3030 -7.2546 -7.2522 -3.0391 -3.0352 1.0315 1.0388 4.1644 4.2385 5.1647 5.1742 8.8867 8.9071 10.8106 10.8418 11.9643 11.9715 13.2209 13.3037 k = 0.5606 0.1137 0.3031 ( 1581 PWs) bands (ev): -8.2131 -8.1759 -8.1456 -8.1325 -7.4302 -7.3407 -7.3201 -7.3016 -7.2552 -7.2524 -3.0155 -3.0117 1.0420 1.0495 4.0599 4.1355 5.1284 5.1379 8.9403 8.9566 10.8317 10.8608 12.0585 12.0668 13.1708 13.2553 k = 0.5644 0.1028 0.3093 ( 1582 PWs) bands (ev): -8.2147 -8.1763 -8.1447 -8.1308 -7.4326 -7.3408 -7.3179 -7.3003 -7.2558 -7.2525 -2.9910 -2.9874 1.0518 1.0596 3.9592 4.0361 5.0918 5.1013 8.9811 8.9934 10.8634 10.8908 12.1558 12.1657 13.1208 13.2070 k = 0.5682 0.0919 0.3155 ( 1580 PWs) bands (ev): -8.2163 -8.1766 -8.1439 -8.1292 -7.4349 -7.3409 -7.3157 -7.2990 -7.2565 -7.2526 -2.9657 -2.9623 1.0607 1.0686 3.8629 3.9411 5.0549 5.0644 9.0094 9.0178 10.9039 10.9300 12.2555 12.2677 13.0733 13.1611 k = 0.5720 0.0809 0.3217 ( 1580 PWs) bands (ev): -8.2177 -8.1770 -8.1431 -8.1277 -7.4371 -7.3412 -7.3134 -7.2978 -7.2572 -7.2526 -2.9398 -2.9366 1.0682 1.0763 3.7718 3.8512 5.0179 5.0274 9.0261 9.0309 10.9503 10.9755 12.3570 12.3723 13.0316 13.1202 k = 0.5758 0.0700 0.3278 ( 1578 PWs) bands (ev): -8.2191 -8.1774 -8.1423 -8.1264 -7.4390 -7.3415 -7.3111 -7.2966 -7.2579 -7.2526 -2.9135 -2.9106 1.0742 1.0825 3.6864 3.7670 4.9812 4.9906 9.0326 9.0341 10.9988 11.0237 12.4590 12.4790 12.9992 13.0874 k = 0.5795 0.0590 0.3340 ( 1576 PWs) bands (ev): -8.2204 -8.1778 -8.1415 -8.1251 -7.4408 -7.3420 -7.3088 -7.2955 -7.2586 -7.2526 -2.8869 -2.8844 1.0784 1.0868 3.6074 3.6891 4.9447 4.9542 9.0291 9.0303 11.0452 11.0700 12.5602 12.5871 12.9805 13.0658 k = 0.5833 0.0481 0.3402 ( 1579 PWs) bands (ev): -8.2216 -8.1781 -8.1408 -8.1240 -7.4424 -7.3425 -7.3065 -7.2945 -7.2593 -7.2525 -2.8603 -2.8582 1.0805 1.0891 3.5354 3.6180 4.9088 4.9182 9.0177 9.0210 11.0851 11.1096 12.6583 12.6959 12.9807 13.0587 k = 0.5871 0.0372 0.3464 ( 1581 PWs) bands (ev): -8.2227 -8.1785 -8.1401 -8.1230 -7.4438 -7.3430 -7.3043 -7.2936 -7.2600 -7.2523 -2.8340 -2.8322 1.0804 1.0891 3.4708 3.5544 4.8736 4.8830 9.0012 9.0062 11.1145 11.1381 12.7508 12.8044 13.0051 13.0694 k = 0.5909 0.0262 0.3526 ( 1583 PWs) bands (ev): -8.2237 -8.1789 -8.1394 -8.1221 -7.4450 -7.3436 -7.3021 -7.2927 -7.2607 -7.2522 -2.8080 -2.8066 1.0779 1.0868 3.4142 3.4985 4.8392 4.8485 8.9811 8.9874 11.1302 11.1520 12.8369 12.9115 13.0561 13.1001 k = 0.5947 0.0153 0.3588 ( 1583 PWs) bands (ev): -8.2246 -8.1793 -8.1388 -8.1213 -7.4460 -7.3443 -7.2999 -7.2919 -7.2614 -7.2519 -2.7828 -2.7818 1.0731 1.0821 3.3659 3.4509 4.8058 4.8151 8.9585 8.9657 11.1305 11.1492 12.9208 13.0159 13.1300 13.1523 k = 0.5985 0.0044 0.3649 ( 1585 PWs) bands (ev): -8.2254 -8.1797 -8.1382 -8.1207 -7.4468 -7.3450 -7.2978 -7.2912 -7.2621 -7.2517 -2.7586 -2.7580 1.0660 1.0752 3.3260 3.4116 4.7735 4.7827 8.9343 8.9421 11.1148 11.1296 13.0091 13.1172 13.2183 13.2247 k = 0.6023-0.0066 0.3711 ( 1585 PWs) bands (ev): -8.2261 -8.1801 -8.1377 -8.1202 -7.4475 -7.3457 -7.2958 -7.2906 -7.2628 -7.2514 -2.7357 -2.7355 1.0569 1.0663 3.2948 3.3808 4.7425 4.7516 8.9094 8.9175 11.0841 11.0942 13.1058 13.2168 13.3130 13.3141 k = 0.6061-0.0175 0.3773 ( 1587 PWs) bands (ev): -8.2267 -8.1805 -8.1372 -8.1198 -7.4479 -7.3466 -7.2939 -7.2900 -7.2634 -7.2510 -2.7146 -2.7144 1.0462 1.0558 3.2721 3.3584 4.7128 4.7219 8.8843 8.8925 11.0402 11.0452 13.2107 13.3162 13.4110 13.4129 k = 0.6098-0.0284 0.3835 ( 1583 PWs) bands (ev): -8.2272 -8.1809 -8.1367 -8.1195 -7.4482 -7.3474 -7.2920 -7.2895 -7.2641 -7.2507 -2.6957 -2.6951 1.0343 1.0442 3.2579 3.3444 4.6846 4.6936 8.8597 8.8677 10.9851 10.9851 13.3205 13.4147 13.5129 13.5142 k = 0.6136-0.0394 0.3897 ( 1583 PWs) bands (ev): -8.2276 -8.1813 -8.1363 -8.1193 -7.4483 -7.3483 -7.2902 -7.2891 -7.2647 -7.2503 -2.6790 -2.6782 1.0220 1.0320 3.2517 3.3384 4.6580 4.6669 8.8358 8.8436 10.9161 10.9209 13.4294 13.5088 13.6130 13.6183 k = 0.6174-0.0503 0.3959 ( 1585 PWs) bands (ev): -8.2278 -8.1817 -8.1359 -8.1192 -7.4482 -7.3492 -7.2888 -7.2884 -7.2653 -7.2500 -2.6650 -2.6639 1.0099 1.0200 3.2534 3.3401 4.6330 4.6419 8.8131 8.8204 10.8404 10.8496 13.5302 13.5955 13.7102 13.7162 k = 0.6212-0.0612 0.4021 ( 1586 PWs) bands (ev): -8.2280 -8.1821 -8.1356 -8.1192 -7.4479 -7.3502 -7.2885 -7.2868 -7.2659 -7.2497 -2.6539 -2.6526 0.9988 1.0089 3.2623 3.3490 4.6098 4.6186 8.7917 8.7985 10.7597 10.7730 13.6158 13.6724 13.7949 13.7960 k = 0.6250-0.0722 0.4082 ( 1580 PWs) bands (ev): -8.2281 -8.1825 -8.1353 -8.1193 -7.4475 -7.3513 -7.2882 -7.2853 -7.2664 -7.2494 -2.6461 -2.6446 0.9895 0.9995 3.2780 3.3647 4.5884 4.5971 8.7719 8.7780 10.6756 10.6925 13.6799 13.7368 13.8469 13.8522 k = 0.6250-0.0722 0.4082 ( 1580 PWs) bands (ev): -8.2281 -8.1825 -8.1353 -8.1193 -7.4475 -7.3513 -7.2882 -7.2853 -7.2664 -7.2494 -2.6461 -2.6446 0.9895 0.9995 3.2780 3.3647 4.5884 4.5971 8.7719 8.7780 10.6756 10.6925 13.6799 13.7368 13.8469 13.8522 k = 0.6184-0.0684 0.4190 ( 1586 PWs) bands (ev): -8.2282 -8.1824 -8.1353 -8.1193 -7.4476 -7.3511 -7.2883 -7.2852 -7.2664 -7.2494 -2.6457 -2.6442 0.9896 0.9996 3.2790 3.3657 4.5808 4.5936 8.7795 8.7890 10.6760 10.6927 13.6439 13.7074 13.8326 13.8498 k = 0.6118-0.0646 0.4297 ( 1589 PWs) bands (ev): -8.2283 -8.1823 -8.1352 -8.1194 -7.4480 -7.3506 -7.2887 -7.2851 -7.2663 -7.2495 -2.6444 -2.6429 0.9899 0.9999 3.2820 3.3687 4.5606 4.5811 8.8043 8.8197 10.6771 10.6937 13.5521 13.6367 13.7971 13.8297 k = 0.6053-0.0608 0.4405 ( 1587 PWs) bands (ev): -8.2286 -8.1820 -8.1351 -8.1194 -7.4485 -7.3498 -7.2892 -7.2849 -7.2662 -7.2497 -2.6423 -2.6407 0.9903 1.0003 3.2871 3.3738 4.5298 4.5586 8.8467 8.8683 10.6790 10.6952 13.4340 13.5383 13.7474 13.7899 k = 0.5987-0.0570 0.4512 ( 1591 PWs) bands (ev): -8.2289 -8.1816 -8.1349 -8.1195 -7.4493 -7.3488 -7.2898 -7.2848 -7.2660 -7.2499 -2.6394 -2.6378 0.9910 1.0010 3.2941 3.3809 4.4898 4.5265 8.9063 8.9336 10.6815 10.6971 13.3046 13.4230 13.6861 13.7344 k = 0.5921-0.0532 0.4620 ( 1593 PWs) bands (ev): -8.2293 -8.1811 -8.1347 -8.1195 -7.4502 -7.3474 -7.2906 -7.2846 -7.2658 -7.2501 -2.6357 -2.6341 0.9917 1.0017 3.3030 3.3900 4.4419 4.4860 8.9819 9.0141 10.6846 10.6995 13.1704 13.2989 13.6146 13.6666 k = 0.5855-0.0494 0.4727 ( 1595 PWs) bands (ev): -8.2298 -8.1806 -8.1345 -8.1196 -7.4512 -7.3459 -7.2915 -7.2845 -7.2656 -7.2505 -2.6314 -2.6297 0.9925 1.0026 3.3140 3.4011 4.3873 4.4383 9.0722 9.1085 10.6881 10.7022 13.0343 13.1706 13.5348 13.5894 k = 0.5789-0.0456 0.4835 ( 1593 PWs) bands (ev): -8.2303 -8.1800 -8.1342 -8.1197 -7.4523 -7.3442 -7.2924 -7.2843 -7.2653 -7.2508 -2.6265 -2.6246 0.9933 1.0035 3.3268 3.4141 4.3277 4.3847 9.1757 9.2151 10.6919 10.7051 12.8978 13.0408 13.4487 13.5053 k = 0.5724-0.0418 0.4942 ( 1597 PWs) bands (ev): -8.2308 -8.1794 -8.1339 -8.1198 -7.4535 -7.3423 -7.2935 -7.2842 -7.2649 -7.2512 -2.6210 -2.6191 0.9941 1.0043 3.3415 3.4290 4.2643 4.3267 9.2907 9.3321 10.6959 10.7079 12.7622 12.9112 13.3582 13.4163 k = 0.5658-0.0380 0.5049 ( 1597 PWs) bands (ev): -8.2313 -8.1788 -8.1336 -8.1199 -7.4547 -7.3403 -7.2947 -7.2841 -7.2646 -7.2517 -2.6152 -2.6131 0.9948 1.0051 3.3581 3.4458 4.1985 4.2656 9.4158 9.4581 10.6997 10.7105 12.6281 12.7832 13.2652 13.3245 k = 0.5592-0.0342 0.5157 ( 1597 PWs) bands (ev): -8.2318 -8.1782 -8.1333 -8.1200 -7.4559 -7.3382 -7.2959 -7.2840 -7.2641 -7.2522 -2.6091 -2.6068 0.9954 1.0057 3.3765 3.4645 4.1316 4.2028 9.5491 9.5911 10.7030 10.7126 12.4965 12.6578 13.1714 13.2317 k = 0.5526-0.0304 0.5264 ( 1595 PWs) bands (ev): -8.2323 -8.1777 -8.1330 -8.1201 -7.4571 -7.3361 -7.2973 -7.2840 -7.2636 -7.2528 -2.6028 -2.6004 0.9958 1.0062 3.3966 3.4849 4.0649 4.1395 9.6887 9.7291 10.7056 10.7139 12.3681 12.5362 13.0785 13.1393 k = 0.5461-0.0266 0.5372 ( 1595 PWs) bands (ev): -8.2328 -8.1772 -8.1326 -8.1202 -7.4582 -7.3340 -7.2986 -7.2839 -7.2631 -7.2533 -2.5965 -2.5940 0.9959 1.0064 3.4184 3.5069 3.9994 4.0769 9.8325 9.8699 10.7070 10.7143 12.2438 12.4195 12.9882 13.0490 k = 0.5395-0.0228 0.5479 ( 1597 PWs) bands (ev): -8.2332 -8.1767 -8.1323 -8.1202 -7.4592 -7.3319 -7.3000 -7.2839 -7.2626 -7.2539 -2.5905 -2.5878 0.9959 1.0064 3.4416 3.5305 3.9362 4.0160 9.9780 10.0106 10.7066 10.7134 12.1250 12.3095 12.9020 12.9624 k = 0.5329-0.0190 0.5587 ( 1597 PWs) bands (ev): -8.2336 -8.1763 -8.1320 -8.1203 -7.4600 -7.3300 -7.3014 -7.2838 -7.2620 -7.2545 -2.5847 -2.5819 0.9955 1.0062 3.4663 3.5554 3.8764 3.9579 10.1218 10.1480 10.7042 10.7111 12.0133 12.2082 12.8220 12.8810 k = 0.5263-0.0152 0.5694 ( 1595 PWs) bands (ev): -8.2339 -8.1760 -8.1318 -8.1203 -7.4608 -7.3282 -7.3027 -7.2838 -7.2614 -7.2551 -2.5796 -2.5766 0.9950 1.0057 3.4920 3.5813 3.8211 3.9035 10.2593 10.2778 10.6996 10.7072 11.9115 12.1182 12.7503 12.8067 k = 0.5197-0.0114 0.5801 ( 1596 PWs) bands (ev): -8.2342 -8.1758 -8.1315 -8.1203 -7.4614 -7.3266 -7.3038 -7.2838 -7.2608 -7.2557 -2.5752 -2.5721 0.9943 1.0051 3.5182 3.6073 3.7717 3.8539 10.3821 10.3953 10.6932 10.7017 11.8231 12.0430 12.6893 12.7417 k = 0.5132-0.0076 0.5909 ( 1598 PWs) bands (ev): -8.2344 -8.1756 -8.1314 -8.1203 -7.4618 -7.3253 -7.3048 -7.2838 -7.2603 -7.2563 -2.5717 -2.5686 0.9936 1.0045 3.5437 3.6312 3.7313 3.8107 10.4772 10.4951 10.6869 10.6960 11.7536 11.9866 12.6419 12.6889 k = 0.5066-0.0038 0.6016 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1204 -7.4621 -7.3245 -7.3055 -7.2838 -7.2599 -7.2567 -2.5695 -2.5663 0.9930 1.0040 3.5652 3.6462 3.7072 3.7773 10.5350 10.5613 10.6847 10.6939 11.7092 11.9525 12.6116 12.6522 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1204 -7.4622 -7.3242 -7.3057 -7.2838 -7.2597 -7.2569 -2.5687 -2.5655 0.9928 1.0037 3.5745 3.6479 3.7033 3.7631 10.5525 10.5816 10.6868 10.6959 11.6943 11.9417 12.6011 12.6382 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1204 -7.4622 -7.3242 -7.3057 -7.2838 -7.2597 -7.2569 -2.5687 -2.5655 0.9928 1.0037 3.5745 3.6479 3.7033 3.7631 10.5525 10.5816 10.6868 10.6959 11.6943 11.9417 12.6011 12.6382 k = 0.5000 0.0076 0.6016 ( 1604 PWs) bands (ev): -8.2345 -8.1755 -8.1313 -8.1203 -7.4621 -7.3242 -7.3057 -7.2838 -7.2597 -7.2569 -2.5701 -2.5670 0.9939 1.0048 3.5569 3.6414 3.7114 3.7866 10.5361 10.5632 10.6992 10.7115 11.6900 11.9353 12.6098 12.6557 k = 0.5000 0.0152 0.5909 ( 1598 PWs) bands (ev): -8.2343 -8.1755 -8.1315 -8.1203 -7.4619 -7.3243 -7.3059 -7.2839 -7.2597 -7.2569 -2.5745 -2.5714 0.9971 1.0080 3.5238 3.6134 3.7490 3.8327 10.4988 10.5228 10.7259 10.7417 11.6787 11.9181 12.6391 12.7021 k = 0.5000 0.0228 0.5801 ( 1590 PWs) bands (ev): -8.2341 -8.1755 -8.1317 -8.1203 -7.4616 -7.3245 -7.3061 -7.2841 -7.2596 -7.2568 -2.5816 -2.5787 1.0023 1.0131 3.4900 3.5805 3.8001 3.8863 10.4529 10.4746 10.7535 10.7719 11.6647 11.8950 12.6897 12.7692 k = 0.5000 0.0304 0.5694 ( 1592 PWs) bands (ev): -8.2338 -8.1755 -8.1321 -8.1203 -7.4612 -7.3247 -7.3064 -7.2843 -7.2595 -7.2568 -2.5915 -2.5888 1.0093 1.0200 3.4593 3.5501 3.8568 3.9439 10.4030 10.4227 10.7752 10.7969 11.6531 11.8720 12.7581 12.8512 k = 0.5000 0.0380 0.5587 ( 1594 PWs) bands (ev): -8.2334 -8.1755 -8.1325 -8.1203 -7.4606 -7.3250 -7.3069 -7.2846 -7.2594 -7.2568 -2.6040 -2.6015 1.0177 1.0282 3.4334 3.5242 3.9169 4.0045 10.3509 10.3688 10.7876 10.8147 11.6486 11.8539 12.8408 12.9443 k = 0.5000 0.0456 0.5479 ( 1594 PWs) bands (ev): -8.2329 -8.1756 -8.1330 -8.1203 -7.4599 -7.3254 -7.3074 -7.2850 -7.2593 -7.2567 -2.6189 -2.6167 1.0271 1.0375 3.4131 3.5038 3.9796 4.0673 10.2975 10.3134 10.7891 10.8239 11.6544 11.8445 12.9347 13.0459 k = 0.5000 0.0532 0.5372 ( 1592 PWs) bands (ev): -8.2323 -8.1756 -8.1336 -8.1203 -7.4591 -7.3258 -7.3080 -7.2854 -7.2592 -7.2567 -2.6360 -2.6342 1.0371 1.0473 3.3990 3.4897 4.0442 4.1318 10.2429 10.2565 10.7799 10.8240 11.6718 11.8461 13.0373 13.1541 k = 0.5000 0.0608 0.5264 ( 1590 PWs) bands (ev): -8.2316 -8.1757 -8.1342 -8.1205 -7.4581 -7.3262 -7.3086 -7.2860 -7.2590 -7.2566 -2.6551 -2.6538 1.0473 1.0573 3.3917 3.4823 4.1104 4.1977 10.1872 10.1983 10.7618 10.8156 11.7003 11.8591 13.1468 13.2675 k = 0.5000 0.0684 0.5157 ( 1588 PWs) bands (ev): -8.2308 -8.1757 -8.1349 -8.1206 -7.4570 -7.3267 -7.3094 -7.2865 -7.2588 -7.2565 -2.6761 -2.6751 1.0571 1.0669 3.3916 3.4820 4.1777 4.2646 10.1302 10.1383 10.7374 10.7999 11.7381 11.8827 13.2619 13.3850 k = 0.5000 0.0760 0.5049 ( 1586 PWs) bands (ev): -8.2300 -8.1757 -8.1356 -8.1209 -7.4558 -7.3272 -7.3102 -7.2872 -7.2586 -7.2564 -2.6986 -2.6981 1.0661 1.0757 3.3991 3.4894 4.2457 4.3322 10.0716 10.0764 10.7094 10.7790 11.7833 11.9154 13.3816 13.5052 k = 0.5000 0.0836 0.4942 ( 1586 PWs) bands (ev): -8.2291 -8.1758 -8.1363 -8.1213 -7.4544 -7.3278 -7.3112 -7.2879 -7.2584 -7.2562 -2.7224 -2.7224 1.0740 1.0834 3.4145 3.5046 4.3143 4.4001 10.0111 10.0123 10.6804 10.7551 11.8334 11.9550 13.5046 13.6266 k = 0.5000 0.0912 0.4835 ( 1584 PWs) bands (ev): -8.2280 -8.1758 -8.1371 -8.1217 -7.4530 -7.3284 -7.3122 -7.2888 -7.2581 -7.2561 -2.7478 -2.7474 1.0803 1.0895 3.4381 3.5278 4.3830 4.4680 9.9454 9.9486 10.6523 10.7303 11.8863 11.9992 13.6299 13.7463 k = 0.5000 0.0988 0.4727 ( 1584 PWs) bands (ev): -8.2269 -8.1758 -8.1379 -8.1223 -7.4514 -7.3290 -7.3132 -7.2897 -7.2579 -7.2559 -2.7740 -2.7732 1.0848 1.0938 3.4698 3.5591 4.4516 4.5357 9.8758 9.8833 10.6269 10.7064 11.9398 12.0454 13.7542 13.8559 k = 0.5000 0.1064 0.4620 ( 1584 PWs) bands (ev): -8.2258 -8.1758 -8.1387 -8.1229 -7.4496 -7.3297 -7.3144 -7.2906 -7.2576 -7.2557 -2.8009 -2.7996 1.0873 1.0962 3.5098 3.5986 4.5199 4.6027 9.8032 9.8152 10.6052 10.6849 11.9918 12.0910 13.8638 13.9194 k = 0.5000 0.1140 0.4512 ( 1584 PWs) bands (ev): -8.2245 -8.1758 -8.1395 -8.1237 -7.4477 -7.3303 -7.3156 -7.2917 -7.2572 -7.2554 -2.8282 -2.8264 1.0879 1.0966 3.5578 3.6460 4.5874 4.6689 9.7276 9.7439 10.5881 10.6671 12.0398 12.1332 13.8352 13.8939 k = 0.5000 0.1215 0.4405 ( 1582 PWs) bands (ev): -8.2232 -8.1757 -8.1403 -8.1246 -7.4458 -7.3310 -7.3168 -7.2928 -7.2569 -7.2552 -2.8557 -2.8535 1.0863 1.0950 3.6136 3.7012 4.6540 4.7340 9.6487 9.6693 10.5762 10.6537 12.0811 12.1685 13.7043 13.8130 k = 0.5000 0.1291 0.4297 ( 1578 PWs) bands (ev): -8.2218 -8.1756 -8.1412 -8.1257 -7.4436 -7.3317 -7.3182 -7.2940 -7.2565 -7.2549 -2.8831 -2.8806 1.0829 1.0914 3.6770 3.7639 4.7194 4.7977 9.5668 9.5912 10.5697 10.6452 12.1127 12.1930 13.5818 13.7078 k = 0.5000 0.1367 0.4190 ( 1578 PWs) bands (ev): -8.2203 -8.1756 -8.1421 -8.1268 -7.4414 -7.3323 -7.3195 -7.2953 -7.2561 -7.2546 -2.9104 -2.9075 1.0777 1.0860 3.7475 3.8336 4.7833 4.8597 9.4816 9.5096 10.5687 10.6420 12.1308 12.2025 13.4783 13.6092 k = 0.5000 0.1443 0.4082 ( 1584 PWs) bands (ev): -8.2187 -8.1755 -8.1429 -8.1281 -7.4390 -7.3331 -7.3209 -7.2966 -7.2557 -7.2543 -2.9372 -2.9341 1.0708 1.0790 3.8246 3.9098 4.8455 4.9198 9.3934 9.4244 10.5733 10.6443 12.1325 12.1930 13.3985 13.5278 k = 0.5000 0.1519 0.3975 ( 1578 PWs) bands (ev): -8.2171 -8.1753 -8.1438 -8.1295 -7.4365 -7.3338 -7.3223 -7.2980 -7.2552 -7.2540 -2.9636 -2.9602 1.0627 1.0706 3.9079 3.9921 4.9058 4.9778 9.3022 9.3357 10.5836 10.6521 12.1155 12.1630 13.3448 13.4681 k = 0.5000 0.1595 0.3868 ( 1576 PWs) bands (ev): -8.2154 -8.1752 -8.1447 -8.1310 -7.4339 -7.3347 -7.3237 -7.2995 -7.2548 -7.2537 -2.9892 -2.9856 1.0534 1.0611 3.9968 4.0799 4.9640 5.0334 9.2080 9.2434 10.5992 10.6654 12.0794 12.1134 13.3160 13.4308 k = 0.5000 0.1671 0.3760 ( 1578 PWs) bands (ev): -8.2137 -8.1750 -8.1456 -8.1326 -7.4312 -7.3356 -7.3249 -7.3009 -7.2543 -7.2533 -3.0140 -3.0102 1.0432 1.0508 4.0907 4.1726 5.0198 5.0865 9.1108 9.1478 10.6201 10.6840 12.0262 12.0483 13.3079 13.4139 k = 0.5000 0.1747 0.3653 ( 1578 PWs) bands (ev): -8.2119 -8.1748 -8.1465 -8.1344 -7.4284 -7.3368 -7.3260 -7.3024 -7.2539 -7.2530 -3.0379 -3.0340 1.0324 1.0397 4.1889 4.2696 5.0732 5.1368 9.0110 9.0491 10.6458 10.7076 11.9587 11.9736 13.3153 13.4133 k = 0.5000 0.1823 0.3545 ( 1584 PWs) bands (ev): -8.2100 -8.1746 -8.1474 -8.1362 -7.4255 -7.3382 -7.3270 -7.3039 -7.2534 -7.2527 -3.0607 -3.0567 1.0213 1.0283 4.2909 4.3701 5.1238 5.1843 8.9087 8.9474 10.6761 10.7357 11.8806 11.8954 13.3324 13.4239 k = 0.5000 0.1899 0.3438 ( 1580 PWs) bands (ev): -8.2080 -8.1744 -8.1482 -8.1381 -7.4224 -7.3399 -7.3277 -7.3054 -7.2530 -7.2523 -3.0823 -3.0783 1.0101 1.0167 4.3958 4.4735 5.1717 5.2288 8.8043 8.8433 10.7107 10.7681 11.7978 11.8158 13.3547 13.4410 k = 0.5000 0.1975 0.3330 ( 1580 PWs) bands (ev): -8.2061 -8.1742 -8.1491 -8.1400 -7.4193 -7.3418 -7.3281 -7.3069 -7.2525 -7.2520 -3.1026 -3.0987 0.9989 1.0051 4.5030 4.5788 5.2166 5.2701 8.6981 8.7372 10.7487 10.8041 11.7153 11.7364 13.3781 13.4603 k = 0.5000 0.2051 0.3223 ( 1580 PWs) bands (ev): -8.2040 -8.1740 -8.1500 -8.1420 -7.4161 -7.3440 -7.3284 -7.3084 -7.2521 -7.2517 -3.1215 -3.1177 0.9879 0.9938 4.6114 4.6852 5.2585 5.3083 8.5909 8.6296 10.7897 10.8430 11.6361 11.6592 13.3998 13.4784 k = 0.5000 0.2127 0.3116 ( 1578 PWs) bands (ev): -8.2019 -8.1739 -8.1508 -8.1440 -7.4128 -7.3464 -7.3285 -7.3099 -7.2517 -7.2514 -3.1391 -3.1354 0.9775 0.9829 4.7202 4.7916 5.2974 5.3432 8.4834 8.5216 10.8330 10.8840 11.5622 11.5860 13.4175 13.4927 k = 0.5000 0.2203 0.3008 ( 1578 PWs) bands (ev): -8.1998 -8.1737 -8.1517 -8.1460 -7.4095 -7.3490 -7.3284 -7.3113 -7.2513 -7.2511 -3.1551 -3.1516 0.9676 0.9725 4.8282 4.8969 5.3332 5.3749 8.3767 8.4140 10.8773 10.9259 11.4947 11.5182 13.4299 13.5015 k = 0.5000 0.2279 0.2901 ( 1580 PWs) bands (ev): -8.1976 -8.1737 -8.1525 -8.1480 -7.4061 -7.3518 -7.3281 -7.3127 -7.2510 -7.2508 -3.1695 -3.1663 0.9584 0.9629 4.9340 4.9994 5.3659 5.4034 8.2721 8.3081 10.9217 10.9676 11.4346 11.4568 13.4364 13.5037 k = 0.5000 0.2355 0.2793 ( 1584 PWs) bands (ev): -8.1954 -8.1737 -8.1533 -8.1499 -7.4026 -7.3547 -7.3278 -7.3141 -7.2507 -7.2505 -3.1824 -3.1795 0.9501 0.9541 5.0359 5.0975 5.3958 5.4289 8.1712 8.2055 10.9647 11.0074 11.3829 11.4031 13.4370 13.4992 k = 0.5000 0.2431 0.2686 ( 1580 PWs) bands (ev): -8.1932 -8.1740 -8.1540 -8.1516 -7.3991 -7.3577 -7.3273 -7.3155 -7.2504 -7.2503 -3.1935 -3.1910 0.9427 0.9462 5.1320 5.1888 5.4231 5.4515 8.0759 8.1079 11.0045 11.0433 11.3406 11.3580 13.4326 13.4888 k = 0.5000 0.2507 0.2578 ( 1572 PWs) bands (ev): -8.1909 -8.1744 -8.1547 -8.1532 -7.3956 -7.3609 -7.3267 -7.3168 -7.2502 -7.2501 -3.2030 -3.2008 0.9364 0.9393 5.2197 5.2704 5.4485 5.4718 7.9887 8.0176 11.0392 11.0730 11.3086 11.3224 13.4248 13.4739 k = 0.5000 0.2583 0.2471 ( 1576 PWs) bands (ev): -8.1887 -8.1750 -8.1553 -8.1545 -7.3920 -7.3641 -7.3260 -7.3180 -7.2500 -7.2500 -3.2108 -3.2090 0.9312 0.9336 5.2958 5.3386 5.4731 5.4904 7.9120 7.9370 11.0665 11.0940 11.2879 11.2973 13.4154 13.4562 k = 0.5000 0.2659 0.2364 ( 1576 PWs) bands (ev): -8.1865 -8.1760 -8.1558 -8.1554 -7.3884 -7.3675 -7.3253 -7.3192 -7.2498 -7.2498 -3.2168 -3.2154 0.9272 0.9290 5.3568 5.3891 5.4979 5.5084 7.8490 7.8690 11.0850 11.1052 11.2781 11.2831 13.4065 13.4382 k = 0.5000 0.2735 0.2256 ( 1570 PWs) bands (ev): -8.1844 -8.1772 -8.1562 -8.1561 -7.3849 -7.3708 -7.3244 -7.3204 -7.2497 -7.2497 -3.2210 -3.2201 0.9244 0.9255 5.3999 5.4202 5.5219 5.5259 7.8024 7.8165 11.0957 11.1084 11.2760 11.2777 13.4001 13.4217 k = 0.5000 0.2811 0.2149 ( 1568 PWs) bands (ev): -8.1823 -8.1787 -8.1565 -8.1565 -7.3813 -7.3743 -7.3235 -7.3215 -7.2497 -7.2497 -3.2234 -3.2230 0.9228 0.9234 5.4254 5.4348 5.5395 5.5400 7.7749 7.7821 11.1012 11.1072 11.2770 11.2772 13.3978 13.4088 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -8.1804 -8.1804 -8.1566 -8.1566 -7.3778 -7.3778 -7.3225 -7.3225 -7.2496 -7.2496 -3.2241 -3.2241 0.9224 0.9224 5.4362 5.4362 5.5458 5.5458 7.7680 7.7680 11.1045 11.1045 11.2776 11.2776 13.4006 13.4006 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -8.1804 -8.1804 -8.1566 -8.1566 -7.3778 -7.3778 -7.3225 -7.3225 -7.2496 -7.2496 -3.2241 -3.2241 0.9224 0.9224 5.4362 5.4362 5.5458 5.5458 7.7680 7.7680 11.1045 11.1045 11.2776 11.2776 13.4006 13.4006 k = 0.4962 0.2865 0.2165 ( 1568 PWs) bands (ev): -8.1823 -8.1787 -8.1565 -8.1565 -7.3813 -7.3743 -7.3235 -7.3215 -7.2497 -7.2497 -3.2235 -3.2230 0.9228 0.9234 5.4254 5.4348 5.5396 5.5400 7.7748 7.7821 11.1012 11.1072 11.2770 11.2772 13.3978 13.4088 k = 0.4924 0.2843 0.2289 ( 1569 PWs) bands (ev): -8.1843 -8.1772 -8.1562 -8.1561 -7.3849 -7.3709 -7.3244 -7.3204 -7.2497 -7.2497 -3.2210 -3.2201 0.9243 0.9255 5.4002 5.4202 5.5227 5.5253 7.8022 7.8162 11.0957 11.1084 11.2763 11.2774 13.4000 13.4216 k = 0.4886 0.2821 0.2412 ( 1572 PWs) bands (ev): -8.1865 -8.1760 -8.1558 -8.1555 -7.3884 -7.3675 -7.3253 -7.3193 -7.2498 -7.2498 -3.2168 -3.2155 0.9272 0.9289 5.3575 5.3888 5.5004 5.5067 7.8485 7.8685 11.0855 11.1051 11.2790 11.2820 13.4064 13.4380 k = 0.4848 0.2799 0.2536 ( 1576 PWs) bands (ev): -8.1887 -8.1750 -8.1553 -8.1545 -7.3920 -7.3642 -7.3260 -7.3180 -7.2500 -7.2499 -3.2109 -3.2091 0.9312 0.9335 5.2970 5.3376 5.4782 5.4870 7.9112 7.9361 11.0676 11.0938 11.2897 11.2947 13.4152 13.4560 k = 0.4811 0.2777 0.2660 ( 1578 PWs) bands (ev): -8.1909 -8.1744 -8.1547 -8.1532 -7.3955 -7.3609 -7.3267 -7.3168 -7.2502 -7.2501 -3.2031 -3.2010 0.9364 0.9393 5.2213 5.2687 5.4568 5.4667 7.9873 8.0160 11.0418 11.0729 11.3113 11.3174 13.4245 13.4734 k = 0.4773 0.2756 0.2784 ( 1576 PWs) bands (ev): -8.1931 -8.1740 -8.1540 -8.1517 -7.3990 -7.3578 -7.3272 -7.3155 -7.2504 -7.2503 -3.1937 -3.1912 0.9426 0.9461 5.1336 5.1861 5.4351 5.4451 8.0738 8.1052 11.0095 11.0440 11.3439 11.3503 13.4320 13.4880 k = 0.4735 0.2734 0.2907 ( 1577 PWs) bands (ev): -8.1953 -8.1738 -8.1532 -8.1499 -7.4025 -7.3548 -7.3277 -7.3142 -7.2507 -7.2505 -3.1826 -3.1797 0.9499 0.9539 5.0372 5.0937 5.4119 5.4219 8.1678 8.2009 10.9732 11.0098 11.3860 11.3923 13.4358 13.4976 k = 0.4697 0.2712 0.3031 ( 1583 PWs) bands (ev): -8.1975 -8.1738 -8.1524 -8.1481 -7.4059 -7.3520 -7.3280 -7.3128 -7.2511 -7.2507 -3.1698 -3.1667 0.9582 0.9627 4.9342 4.9941 5.3869 5.3968 8.2664 8.3004 10.9354 10.9732 11.4364 11.4424 13.4338 13.5005 k = 0.4659 0.2690 0.3155 ( 1583 PWs) bands (ev): -8.1997 -8.1738 -8.1516 -8.1461 -7.4093 -7.3494 -7.3281 -7.3114 -7.2515 -7.2509 -3.1555 -3.1520 0.9673 0.9723 4.8269 4.8896 5.3600 5.3697 8.3672 8.4013 10.8985 10.9369 11.4943 11.5000 13.4249 13.4954 k = 0.4621 0.2668 0.3278 ( 1581 PWs) bands (ev): -8.2018 -8.1740 -8.1508 -8.1441 -7.4126 -7.3470 -7.3279 -7.3100 -7.2519 -7.2512 -3.1396 -3.1359 0.9771 0.9826 4.7168 4.7818 5.3311 5.3408 8.4678 8.5012 10.8649 10.9031 11.5589 11.5645 13.4083 13.4818 k = 0.4583 0.2646 0.3402 ( 1579 PWs) bands (ev): -8.2038 -8.1743 -8.1499 -8.1421 -7.4158 -7.3450 -7.3275 -7.3086 -7.2523 -7.2514 -3.1221 -3.1183 0.9875 0.9934 4.6051 4.6724 5.3005 5.3101 8.5657 8.5978 10.8364 10.8740 11.6297 11.6352 13.3838 13.4596 k = 0.4545 0.2624 0.3526 ( 1579 PWs) bands (ev): -8.2058 -8.1745 -8.1491 -8.1400 -7.4189 -7.3434 -7.3267 -7.3072 -7.2529 -7.2516 -3.1033 -3.0994 0.9984 1.0046 4.4932 4.5623 5.2684 5.2779 8.6586 8.6887 10.8152 10.8517 11.7061 11.7117 13.3518 13.4296 k = 0.4508 0.2602 0.3649 ( 1577 PWs) bands (ev): -8.2078 -8.1749 -8.1482 -8.1381 -7.4219 -7.3422 -7.3255 -7.3058 -7.2534 -7.2518 -3.0831 -3.0792 1.0095 1.0161 4.3818 4.4527 5.2348 5.2444 8.7445 8.7718 10.8029 10.8379 11.7877 11.7936 13.3131 13.3926 k = 0.4470 0.2581 0.3773 ( 1581 PWs) bands (ev): -8.2096 -8.1752 -8.1473 -8.1361 -7.4248 -7.3414 -7.3240 -7.3044 -7.2540 -7.2520 -3.0617 -3.0577 1.0206 1.0275 4.2720 4.3445 5.2002 5.2097 8.8211 8.8452 10.8011 10.8342 11.8738 11.8803 13.2690 13.3501 k = 0.4432 0.2559 0.3897 ( 1581 PWs) bands (ev): -8.2114 -8.1755 -8.1464 -8.1343 -7.4276 -7.3409 -7.3222 -7.3030 -7.2546 -7.2522 -3.0391 -3.0352 1.0315 1.0388 4.1644 4.2385 5.1647 5.1742 8.8867 8.9071 10.8106 10.8418 11.9643 11.9715 13.2209 13.3037 k = 0.4394 0.2537 0.4021 ( 1581 PWs) bands (ev): -8.2131 -8.1759 -8.1456 -8.1325 -7.4302 -7.3407 -7.3201 -7.3016 -7.2552 -7.2524 -3.0155 -3.0117 1.0420 1.0495 4.0599 4.1355 5.1284 5.1379 8.9403 8.9566 10.8317 10.8608 12.0585 12.0668 13.1708 13.2553 k = 0.4356 0.2515 0.4144 ( 1582 PWs) bands (ev): -8.2147 -8.1763 -8.1447 -8.1308 -7.4326 -7.3408 -7.3179 -7.3003 -7.2558 -7.2525 -2.9910 -2.9874 1.0518 1.0596 3.9592 4.0361 5.0918 5.1013 8.9811 8.9934 10.8634 10.8908 12.1558 12.1657 13.1208 13.2070 k = 0.4318 0.2493 0.4268 ( 1580 PWs) bands (ev): -8.2163 -8.1766 -8.1439 -8.1292 -7.4349 -7.3409 -7.3157 -7.2990 -7.2565 -7.2526 -2.9657 -2.9623 1.0607 1.0686 3.8629 3.9411 5.0549 5.0644 9.0094 9.0178 10.9039 10.9300 12.2555 12.2677 13.0733 13.1611 k = 0.4280 0.2471 0.4392 ( 1580 PWs) bands (ev): -8.2177 -8.1770 -8.1431 -8.1277 -7.4371 -7.3412 -7.3134 -7.2978 -7.2572 -7.2526 -2.9398 -2.9366 1.0682 1.0763 3.7718 3.8512 5.0179 5.0274 9.0261 9.0308 10.9503 10.9755 12.3570 12.3723 13.0316 13.1202 k = 0.4242 0.2449 0.4515 ( 1578 PWs) bands (ev): -8.2191 -8.1774 -8.1423 -8.1264 -7.4390 -7.3415 -7.3111 -7.2966 -7.2579 -7.2526 -2.9135 -2.9106 1.0742 1.0825 3.6864 3.7670 4.9812 4.9906 9.0326 9.0341 10.9988 11.0237 12.4590 12.4790 12.9992 13.0874 k = 0.4205 0.2427 0.4639 ( 1576 PWs) bands (ev): -8.2204 -8.1778 -8.1415 -8.1251 -7.4408 -7.3420 -7.3088 -7.2955 -7.2586 -7.2526 -2.8869 -2.8844 1.0784 1.0868 3.6074 3.6891 4.9447 4.9542 9.0291 9.0303 11.0452 11.0700 12.5602 12.5871 12.9805 13.0658 k = 0.4167 0.2406 0.4763 ( 1579 PWs) bands (ev): -8.2216 -8.1781 -8.1408 -8.1240 -7.4424 -7.3425 -7.3065 -7.2945 -7.2593 -7.2525 -2.8603 -2.8582 1.0805 1.0891 3.5354 3.6180 4.9088 4.9182 9.0177 9.0210 11.0851 11.1096 12.6583 12.6959 12.9807 13.0587 k = 0.4129 0.2384 0.4887 ( 1581 PWs) bands (ev): -8.2227 -8.1785 -8.1401 -8.1230 -7.4438 -7.3430 -7.3043 -7.2936 -7.2600 -7.2523 -2.8340 -2.8322 1.0804 1.0891 3.4708 3.5544 4.8736 4.8830 9.0012 9.0062 11.1145 11.1381 12.7508 12.8044 13.0051 13.0694 k = 0.4091 0.2362 0.5010 ( 1583 PWs) bands (ev): -8.2237 -8.1789 -8.1394 -8.1221 -7.4450 -7.3436 -7.3021 -7.2927 -7.2607 -7.2522 -2.8080 -2.8066 1.0779 1.0868 3.4142 3.4985 4.8392 4.8485 8.9811 8.9874 11.1302 11.1520 12.8369 12.9115 13.0561 13.1001 k = 0.4053 0.2340 0.5134 ( 1583 PWs) bands (ev): -8.2246 -8.1793 -8.1388 -8.1213 -7.4460 -7.3443 -7.2999 -7.2919 -7.2614 -7.2519 -2.7828 -2.7818 1.0731 1.0821 3.3659 3.4509 4.8058 4.8151 8.9585 8.9657 11.1305 11.1492 12.9208 13.0159 13.1300 13.1523 k = 0.4015 0.2318 0.5258 ( 1585 PWs) bands (ev): -8.2254 -8.1797 -8.1382 -8.1207 -7.4468 -7.3450 -7.2978 -7.2912 -7.2621 -7.2517 -2.7586 -2.7580 1.0660 1.0752 3.3260 3.4116 4.7735 4.7827 8.9343 8.9421 11.1148 11.1296 13.0091 13.1172 13.2183 13.2247 k = 0.3977 0.2296 0.5381 ( 1585 PWs) bands (ev): -8.2261 -8.1801 -8.1377 -8.1202 -7.4475 -7.3457 -7.2958 -7.2906 -7.2628 -7.2514 -2.7357 -2.7355 1.0569 1.0663 3.2948 3.3808 4.7425 4.7516 8.9094 8.9175 11.0841 11.0942 13.1058 13.2168 13.3130 13.3141 k = 0.3939 0.2274 0.5505 ( 1587 PWs) bands (ev): -8.2267 -8.1805 -8.1372 -8.1198 -7.4479 -7.3466 -7.2939 -7.2900 -7.2634 -7.2510 -2.7146 -2.7144 1.0462 1.0558 3.2721 3.3584 4.7128 4.7219 8.8843 8.8925 11.0402 11.0452 13.2107 13.3162 13.4110 13.4129 k = 0.3902 0.2253 0.5629 ( 1583 PWs) bands (ev): -8.2272 -8.1809 -8.1367 -8.1195 -7.4482 -7.3474 -7.2920 -7.2895 -7.2641 -7.2507 -2.6957 -2.6951 1.0343 1.0442 3.2579 3.3444 4.6846 4.6936 8.8597 8.8677 10.9851 10.9851 13.3205 13.4147 13.5129 13.5142 k = 0.3864 0.2231 0.5753 ( 1583 PWs) bands (ev): -8.2276 -8.1813 -8.1363 -8.1193 -7.4483 -7.3483 -7.2902 -7.2891 -7.2647 -7.2503 -2.6790 -2.6782 1.0220 1.0320 3.2517 3.3384 4.6580 4.6669 8.8358 8.8436 10.9161 10.9209 13.4294 13.5088 13.6130 13.6183 k = 0.3826 0.2209 0.5876 ( 1585 PWs) bands (ev): -8.2278 -8.1817 -8.1359 -8.1192 -7.4482 -7.3492 -7.2888 -7.2884 -7.2653 -7.2500 -2.6650 -2.6639 1.0099 1.0200 3.2534 3.3401 4.6330 4.6419 8.8130 8.8204 10.8404 10.8496 13.5302 13.5955 13.7102 13.7162 k = 0.3788 0.2187 0.6000 ( 1586 PWs) bands (ev): -8.2280 -8.1821 -8.1356 -8.1192 -7.4479 -7.3502 -7.2885 -7.2868 -7.2659 -7.2497 -2.6539 -2.6526 0.9988 1.0089 3.2623 3.3490 4.6098 4.6186 8.7917 8.7985 10.7597 10.7730 13.6158 13.6724 13.7949 13.7960 k = 0.3750 0.2165 0.6124 ( 1580 PWs) bands (ev): -8.2281 -8.1825 -8.1353 -8.1193 -7.4475 -7.3513 -7.2882 -7.2853 -7.2664 -7.2494 -2.6461 -2.6446 0.9895 0.9995 3.2780 3.3647 4.5884 4.5971 8.7719 8.7780 10.6756 10.6925 13.6799 13.7368 13.8469 13.8522 k = 0.6250-0.0722 0.4082 ( 1580 PWs) bands (ev): -8.2281 -8.1825 -8.1353 -8.1193 -7.4475 -7.3513 -7.2882 -7.2853 -7.2664 -7.2494 -2.6461 -2.6446 0.9895 0.9995 3.2780 3.3647 4.5884 4.5971 8.7719 8.7780 10.6756 10.6925 13.6799 13.7368 13.8469 13.8522 k = 0.6184-0.0836 0.4082 ( 1596 PWs) bands (ev): -8.2281 -8.1833 -8.1349 -8.1196 -7.4466 -7.3531 -7.2878 -7.2827 -7.2673 -7.2489 -2.6366 -2.6350 0.9759 0.9855 3.3140 3.4004 4.5536 4.5622 8.7394 8.7442 10.5237 10.5460 13.7642 13.8271 13.9207 13.9337 k = 0.6118-0.0950 0.4082 ( 1596 PWs) bands (ev): -8.2280 -8.1841 -8.1344 -8.1200 -7.4454 -7.3551 -7.2875 -7.2802 -7.2682 -7.2484 -2.6291 -2.6275 0.9634 0.9727 3.3559 3.4418 4.5204 4.5289 8.7077 8.7112 10.3668 10.3934 13.8440 13.9046 14.0170 14.0301 k = 0.6053-0.1064 0.4082 ( 1596 PWs) bands (ev): -8.2278 -8.1851 -8.1340 -8.1204 -7.4440 -7.3571 -7.2871 -7.2778 -7.2691 -7.2480 -2.6235 -2.6218 0.9518 0.9607 3.4032 3.4884 4.4887 4.4972 8.6770 8.6790 10.2071 10.2371 13.9240 13.9790 14.1254 14.1358 k = 0.5987-0.1177 0.4082 ( 1596 PWs) bands (ev): -8.2274 -8.1861 -8.1336 -8.1208 -7.4424 -7.3593 -7.2867 -7.2755 -7.2699 -7.2476 -2.6196 -2.6179 0.9411 0.9494 3.4555 3.5398 4.4588 4.4672 8.6473 8.6476 10.0467 10.0791 14.0068 14.0563 14.2390 14.2469 k = 0.5921-0.1291 0.4082 ( 1596 PWs) bands (ev): -8.2270 -8.1873 -8.1331 -8.1213 -7.4406 -7.3615 -7.2864 -7.2734 -7.2705 -7.2472 -2.6170 -2.6153 0.9310 0.9389 3.5121 3.5951 4.4305 4.4390 8.6170 8.6185 9.8876 9.9214 14.0936 14.1381 14.3550 14.3611 k = 0.5855-0.1405 0.4082 ( 1600 PWs) bands (ev): -8.2264 -8.1885 -8.1327 -8.1218 -7.4386 -7.3639 -7.2860 -7.2726 -7.2700 -7.2469 -2.6156 -2.6140 0.9216 0.9289 3.5724 3.6538 4.4040 4.4126 8.5870 8.5906 9.7315 9.7656 14.1841 14.2243 14.4722 14.4769 k = 0.5789-0.1519 0.4082 ( 1594 PWs) bands (ev): -8.2257 -8.1898 -8.1323 -8.1223 -7.4364 -7.3663 -7.2856 -7.2731 -7.2681 -7.2467 -2.6153 -2.6137 0.9128 0.9196 3.6356 3.7151 4.3794 4.3881 8.5576 8.5634 9.5803 9.6138 14.2782 14.3143 14.5898 14.5935 k = 0.5724-0.1633 0.4082 ( 1594 PWs) bands (ev): -8.2250 -8.1912 -8.1320 -8.1228 -7.4341 -7.3688 -7.2853 -7.2738 -7.2661 -7.2464 -2.6157 -2.6143 0.9046 0.9109 3.7008 3.7778 4.3567 4.3655 8.5286 8.5368 9.4355 9.4673 14.3751 14.4074 14.7071 14.7101 k = 0.5658-0.1747 0.4082 ( 1586 PWs) bands (ev): -8.2241 -8.1927 -8.1316 -8.1234 -7.4316 -7.3715 -7.2849 -7.2746 -7.2641 -7.2463 -2.6167 -2.6154 0.8970 0.9027 3.7669 3.8411 4.3359 4.3450 8.4995 8.5104 9.2989 9.3281 14.4743 14.5028 14.8234 14.8256 k = 0.5592-0.1861 0.4082 ( 1594 PWs) bands (ev): -8.2231 -8.1943 -8.1312 -8.1239 -7.4290 -7.3742 -7.2846 -7.2754 -7.2622 -7.2462 -2.6182 -2.6170 0.8901 0.8952 3.8329 3.9037 4.3172 4.3266 8.4699 8.4838 9.1723 9.1979 14.5747 14.5996 14.9376 14.9390 k = 0.5526-0.1975 0.4082 ( 1596 PWs) bands (ev): -8.2220 -8.1959 -8.1308 -8.1244 -7.4263 -7.3770 -7.2842 -7.2761 -7.2604 -7.2462 -2.6199 -2.6189 0.8837 0.8883 3.8974 3.9643 4.3007 4.3104 8.4394 8.4563 9.0579 9.0789 14.6761 14.6971 15.0486 15.0491 k = 0.5461-0.2089 0.4082 ( 1596 PWs) bands (ev): -8.2207 -8.1976 -8.1305 -8.1249 -7.4235 -7.3799 -7.2838 -7.2768 -7.2586 -7.2463 -2.6218 -2.6209 0.8781 0.8820 3.9590 4.0215 4.2866 4.2967 8.4077 8.4275 8.9573 8.9731 14.7773 14.7943 15.1542 15.1549 k = 0.5395-0.2203 0.4082 ( 1598 PWs) bands (ev): -8.2194 -8.1993 -8.1301 -8.1254 -7.4205 -7.3829 -7.2835 -7.2775 -7.2570 -7.2465 -2.6237 -2.6229 0.8731 0.8765 4.0162 4.0734 4.2751 4.2856 8.3746 8.3966 8.8719 8.8825 14.8774 14.8902 15.2516 15.2541 k = 0.5329-0.2317 0.4082 ( 1594 PWs) bands (ev): -8.2181 -8.2011 -8.1298 -8.1258 -7.4175 -7.3859 -7.2831 -7.2781 -7.2555 -7.2467 -2.6254 -2.6248 0.8689 0.8717 4.0673 4.1182 4.2670 4.2775 8.3411 8.3640 8.8027 8.8086 14.9752 14.9835 15.3378 15.3431 k = 0.5263-0.2431 0.4082 ( 1588 PWs) bands (ev): -8.2166 -8.2029 -8.1294 -8.1263 -7.4144 -7.3890 -7.2827 -7.2788 -7.2541 -7.2471 -2.6270 -2.6265 0.8655 0.8677 4.1103 4.1532 4.2634 4.2729 8.3089 8.3307 8.7492 8.7515 15.0691 15.0726 15.4077 15.4173 k = 0.5197-0.2545 0.4082 ( 1588 PWs) bands (ev): -8.2150 -8.2047 -8.1290 -8.1267 -7.4113 -7.3921 -7.2823 -7.2793 -7.2528 -7.2476 -2.6283 -2.6279 0.8628 0.8645 4.1436 4.1762 4.2654 4.2723 8.2805 8.2991 8.7101 8.7103 15.1553 15.1566 15.4550 15.4703 k = 0.5132-0.2659 0.4082 ( 1588 PWs) bands (ev): -8.2134 -8.2065 -8.1287 -8.1271 -7.4081 -7.3953 -7.2819 -7.2799 -7.2517 -7.2482 -2.6292 -2.6290 0.8610 0.8621 4.1665 4.1872 4.2717 4.2750 8.2589 8.2724 8.6830 8.6836 15.2281 15.2335 15.4764 15.4955 k = 0.5066-0.2773 0.4082 ( 1588 PWs) bands (ev): -8.2118 -8.2083 -8.1283 -8.1275 -7.4049 -7.3985 -7.2814 -7.2804 -7.2506 -7.2489 -2.6298 -2.6297 0.8600 0.8606 4.1802 4.1899 4.2780 4.2788 8.2464 8.2535 8.6677 8.6682 15.2845 15.2907 15.4790 15.4940 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -8.2100 -8.2100 -8.1279 -8.1279 -7.4017 -7.4017 -7.2809 -7.2809 -7.2497 -7.2497 -2.6299 -2.6299 0.8599 0.8599 4.1874 4.1874 4.2805 4.2805 8.2445 8.2445 8.6630 8.6630 15.3106 15.3106 15.4820 15.4820 Writing output data file InP.save init_run : 2.67s CPU 12.90s WALL ( 1 calls) electrons : 147.67s CPU 152.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.24s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 147.65s CPU 152.09s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.76s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.37s WALL ( 1 calls) newd : 0.38s CPU 0.46s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.25s WALL ( 353 calls) cegterg : 107.29s CPU 108.31s WALL ( 485 calls) Called by sum_band: Called by *egterg: h_psi : 56.25s CPU 59.90s WALL ( 8027 calls) s_psi : 2.97s CPU 3.63s WALL ( 8027 calls) g_psi : 0.07s CPU 0.20s WALL ( 7189 calls) cdiaghg : 34.03s CPU 33.05s WALL ( 7542 calls) cegterg:over : 9.42s CPU 7.69s WALL ( 7189 calls) cegterg:upda : 0.38s CPU 1.39s WALL ( 7189 calls) cegterg:last : 0.49s CPU 1.04s WALL ( 1544 calls) Called by h_psi: h_psi:vloc : 48.98s CPU 52.61s WALL ( 8027 calls) h_psi:vnl : 7.24s CPU 7.16s WALL ( 8027 calls) add_vuspsi : 0.92s CPU 2.41s WALL ( 8027 calls) General routines calbec : 6.30s CPU 4.67s WALL ( 8027 calls) fft : 0.26s CPU 1.02s WALL ( 19 calls) ffts : 0.03s CPU 0.10s WALL ( 4 calls) fftw : 47.22s CPU 50.11s WALL ( 525756 calls) interpolate : 0.05s CPU 0.12s WALL ( 4 calls) davcio : 0.02s CPU 1.44s WALL ( 706 calls) Parallel routines fft_scatter : 32.09s CPU 34.50s WALL ( 525779 calls) PWSCF : 2m57.23s CPU 4m16.35s WALL This run was terminated on: 8:27: 0 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=