Program PWSCF v.5.1.1 starts on 27Aug2015 at 12:32:34 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: ./TlAs.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 21 18 5 463 359 56 Max 22 19 6 470 373 60 Sum 1045 889 253 22419 17573 2741 bravais-lattice index = 14 lattice parameter (alat) = 8.4985 a.u. unit-cell volume = 434.0181 (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 = 45.0000 Ry charge density cutoff = 211.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.498474 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 Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Tl 13.00 204.38330 Tl( 1.00) As 5.00 74.92160 As( 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= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0030120 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0030120 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0030120 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0030120 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0030120 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0030120 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0030120 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0030120 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0030120 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0030120 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0030120 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0030120 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0030120 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0030120 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0030120 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0030120 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0030120 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0030120 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0030120 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0030120 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0030120 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0030120 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0030120 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0030120 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0030120 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0030120 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0030120 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0030120 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0030120 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0030120 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0030120 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0030120 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0030120 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030120 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030120 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030120 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030120 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030120 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030120 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030120 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030120 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030120 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030120 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030120 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030120 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030120 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030120 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030120 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030120 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030120 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030120 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030120 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030120 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030120 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030120 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030120 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030120 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030120 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030120 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030120 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030120 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030120 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030120 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030120 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030120 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030120 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030120 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030120 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030120 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030120 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030120 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030120 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030120 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030120 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0030120 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0030120 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0030120 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0030120 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0030120 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0030120 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0030120 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0030120 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0030120 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0030120 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0030120 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0030120 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0030120 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0030120 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0030120 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0030120 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0030120 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0030120 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0030120 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0030120 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0030120 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0030120 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0030120 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0030120 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0030120 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0030120 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0030120 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0030120 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0030120 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0030120 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0030120 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0030120 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0030120 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0030120 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0030120 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0030120 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0030120 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0030120 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0030120 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0030120 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0030120 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0030120 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0030120 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0030120 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0030120 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0030120 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0030120 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0030120 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0030120 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0030120 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0030120 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030120 k( 153) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030120 k( 154) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030120 k( 155) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030120 k( 156) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030120 k( 157) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030120 k( 158) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030120 k( 159) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030120 k( 160) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030120 k( 161) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030120 k( 162) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030120 k( 163) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030120 k( 164) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030120 k( 165) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030120 k( 166) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030120 k( 167) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030120 k( 168) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030120 k( 169) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030120 k( 170) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030120 k( 171) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030120 k( 172) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030120 k( 173) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030120 k( 174) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030120 k( 175) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030120 k( 176) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030120 k( 177) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030120 k( 178) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030120 k( 179) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030120 k( 180) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030120 k( 181) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030120 k( 182) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030120 k( 183) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030120 k( 184) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030120 k( 185) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030120 k( 186) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030120 k( 187) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030120 k( 188) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030120 k( 189) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030120 k( 190) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030120 k( 191) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030120 k( 192) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030120 k( 193) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030120 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 196) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0030120 k( 197) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0030120 k( 198) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0030120 k( 199) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0030120 k( 200) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0030120 k( 201) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0030120 k( 202) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0030120 k( 203) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0030120 k( 204) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0030120 k( 205) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0030120 k( 206) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0030120 k( 207) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0030120 k( 208) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0030120 k( 209) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0030120 k( 210) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0030120 k( 211) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0030120 k( 212) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0030120 k( 213) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0030120 k( 214) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0030120 k( 215) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0030120 k( 216) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0030120 k( 217) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0030120 k( 218) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0030120 k( 219) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0030120 k( 220) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0030120 k( 221) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0030120 k( 222) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0030120 k( 223) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0030120 k( 224) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0030120 k( 225) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0030120 k( 226) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 228) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030120 k( 229) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030120 k( 230) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030120 k( 231) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030120 k( 232) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030120 k( 233) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030120 k( 234) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030120 k( 235) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030120 k( 236) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030120 k( 237) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030120 k( 238) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030120 k( 239) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030120 k( 240) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030120 k( 241) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030120 k( 242) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030120 k( 243) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030120 k( 244) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030120 k( 245) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 247) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030120 k( 248) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030120 k( 249) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030120 k( 250) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030120 k( 251) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030120 k( 252) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030120 k( 253) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030120 k( 254) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030120 k( 255) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030120 k( 256) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030120 k( 257) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030120 k( 258) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030120 k( 259) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030120 k( 260) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030120 k( 261) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030120 k( 262) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030120 k( 263) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030120 k( 264) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030120 k( 265) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030120 k( 266) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030120 k( 267) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030120 k( 268) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030120 k( 269) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030120 k( 270) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030120 k( 271) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030120 k( 272) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030120 k( 273) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030120 k( 274) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030120 k( 275) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030120 k( 276) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030120 k( 277) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030120 k( 278) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030120 k( 279) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030120 k( 280) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030120 k( 281) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 282) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 283) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0030120 k( 284) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0030120 k( 285) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0030120 k( 286) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0030120 k( 287) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0030120 k( 288) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0030120 k( 289) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0030120 k( 290) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0030120 k( 291) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0030120 k( 292) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0030120 k( 293) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0030120 k( 294) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0030120 k( 295) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0030120 k( 296) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0030120 k( 297) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0030120 k( 298) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0030120 k( 299) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0030120 k( 300) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0030120 k( 301) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0030120 k( 302) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0030120 k( 303) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0030120 k( 304) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0030120 k( 305) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0030120 k( 306) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0030120 k( 307) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0030120 k( 308) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0030120 k( 309) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0030120 k( 310) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0030120 k( 311) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0030120 k( 312) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0030120 k( 313) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 314) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 315) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030120 k( 316) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030120 k( 317) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030120 k( 318) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030120 k( 319) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030120 k( 320) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030120 k( 321) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030120 k( 322) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030120 k( 323) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030120 k( 324) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030120 k( 325) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030120 k( 326) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030120 k( 327) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030120 k( 328) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030120 k( 329) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030120 k( 330) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030120 k( 331) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030120 k( 332) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 0.0000000 0.0100000), wk = 0.0030120 k( 3) = ( 0.0200000 0.0000000 0.0200000), wk = 0.0030120 k( 4) = ( 0.0300000 0.0000000 0.0300000), wk = 0.0030120 k( 5) = ( 0.0400000 0.0000000 0.0400000), wk = 0.0030120 k( 6) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0030120 k( 7) = ( 0.0600000 0.0000000 0.0600000), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0030120 k( 9) = ( 0.0800000 0.0000000 0.0800000), wk = 0.0030120 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0030120 k( 11) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0030120 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0030120 k( 13) = ( 0.1200000 0.0000000 0.1200000), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0030120 k( 16) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0030120 k( 17) = ( 0.1600000 0.0000000 0.1600000), wk = 0.0030120 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0030120 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0030120 k( 20) = ( 0.1900000 0.0000000 0.1900000), wk = 0.0030120 k( 21) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0030120 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0030120 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0030120 k( 24) = ( 0.2300000 0.0000000 0.2300000), wk = 0.0030120 k( 25) = ( 0.2400000 0.0000000 0.2400000), wk = 0.0030120 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0030120 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0030120 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0030120 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0030120 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0030120 k( 31) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0030120 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0030120 k( 33) = ( 0.3200000 0.0000000 0.3200000), wk = 0.0030120 k( 34) = ( 0.3300000 0.0000000 0.3300000), wk = 0.0030120 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0030120 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0030120 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0030120 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0030120 k( 39) = ( 0.3800000 0.0000000 0.3800000), wk = 0.0030120 k( 40) = ( 0.3900000 0.0000000 0.3900000), wk = 0.0030120 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0030120 k( 42) = ( 0.4100000 0.0000000 0.4100000), wk = 0.0030120 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0030120 k( 44) = ( 0.4300000 0.0000000 0.4300000), wk = 0.0030120 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0030120 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0030120 k( 47) = ( 0.4600000 0.0000000 0.4600000), wk = 0.0030120 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0030120 k( 49) = ( 0.4800000 0.0000000 0.4800000), wk = 0.0030120 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0030120 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030120 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030120 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030120 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030120 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030120 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030120 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030120 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030120 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030120 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030120 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030120 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030120 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030120 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030120 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030120 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030120 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030120 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030120 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030120 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030120 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030120 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030120 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030120 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030120 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030120 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030120 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030120 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030120 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030120 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030120 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030120 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030120 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030120 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030120 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030120 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030120 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030120 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030120 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030120 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030120 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030120 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0030120 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0030120 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0030120 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0030120 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0030120 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0030120 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0030120 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0030120 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0030120 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0030120 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0030120 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0030120 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0030120 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0030120 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0030120 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0030120 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0030120 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0030120 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0030120 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0030120 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0030120 k( 119) = ( 0.2193396 0.2193396 0.4386792), wk = 0.0030120 k( 120) = ( 0.2122642 0.2122641 0.4245283), wk = 0.0030120 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0030120 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0030120 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0030120 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0030120 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0030120 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0030120 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0030120 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0030120 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0030120 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0030120 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0030120 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0030120 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0030120 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0030120 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0030120 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0030120 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0030120 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0030120 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0030120 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0030120 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0030120 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0030120 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0030120 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0030120 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0030120 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0030120 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0030120 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0030120 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030120 k( 153) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030120 k( 154) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030120 k( 155) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030120 k( 156) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030120 k( 157) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030120 k( 158) = ( 0.0813954 0.0813953 0.0813954), wk = 0.0030120 k( 159) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030120 k( 160) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030120 k( 161) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030120 k( 162) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030120 k( 163) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030120 k( 164) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030120 k( 165) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030120 k( 166) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030120 k( 167) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030120 k( 168) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030120 k( 169) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030120 k( 170) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030120 k( 171) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030120 k( 172) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030120 k( 173) = ( 0.2558140 0.2558139 0.2558139), wk = 0.0030120 k( 174) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030120 k( 175) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030120 k( 176) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030120 k( 177) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030120 k( 178) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030120 k( 179) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030120 k( 180) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030120 k( 181) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030120 k( 182) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030120 k( 183) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030120 k( 184) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030120 k( 185) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030120 k( 186) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030120 k( 187) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030120 k( 188) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030120 k( 189) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030120 k( 190) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030120 k( 191) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030120 k( 192) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030120 k( 193) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030120 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 196) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0030120 k( 197) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0030120 k( 198) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0030120 k( 199) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0030120 k( 200) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0030120 k( 201) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0030120 k( 202) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0030120 k( 203) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0030120 k( 204) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0030120 k( 205) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0030120 k( 206) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0030120 k( 207) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0030120 k( 208) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0030120 k( 209) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0030120 k( 210) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0030120 k( 211) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0030120 k( 212) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0030120 k( 213) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0030120 k( 214) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0030120 k( 215) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0030120 k( 216) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0030120 k( 217) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0030120 k( 218) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0030120 k( 219) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0030120 k( 220) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0030120 k( 221) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0030120 k( 222) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0030120 k( 223) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0030120 k( 224) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0030120 k( 225) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0030120 k( 226) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 228) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030120 k( 229) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030120 k( 230) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030120 k( 231) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030120 k( 232) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030120 k( 233) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030120 k( 234) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030120 k( 235) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030120 k( 236) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030120 k( 237) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030120 k( 238) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030120 k( 239) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030120 k( 240) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030120 k( 241) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030120 k( 242) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030120 k( 243) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030120 k( 244) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030120 k( 245) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 247) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030120 k( 248) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030120 k( 249) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030120 k( 250) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030120 k( 251) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030120 k( 252) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030120 k( 253) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030120 k( 254) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030120 k( 255) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030120 k( 256) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030120 k( 257) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030120 k( 258) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030120 k( 259) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030120 k( 260) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030120 k( 261) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030120 k( 262) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030120 k( 263) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030120 k( 264) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030120 k( 265) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030120 k( 266) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030120 k( 267) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030120 k( 268) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030120 k( 269) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030120 k( 270) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030120 k( 271) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030120 k( 272) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030120 k( 273) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030120 k( 274) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030120 k( 275) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030120 k( 276) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030120 k( 277) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030120 k( 278) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030120 k( 279) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030120 k( 280) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030120 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 283) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0030120 k( 284) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0030120 k( 285) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0030120 k( 286) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0030120 k( 287) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0030120 k( 288) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0030120 k( 289) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0030120 k( 290) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0030120 k( 291) = ( 0.4637097 0.4637097 0.5725806), wk = 0.0030120 k( 292) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0030120 k( 293) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0030120 k( 294) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0030120 k( 295) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0030120 k( 296) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0030120 k( 297) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0030120 k( 298) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0030120 k( 299) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0030120 k( 300) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0030120 k( 301) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0030120 k( 302) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0030120 k( 303) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0030120 k( 304) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0030120 k( 305) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0030120 k( 306) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0030120 k( 307) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0030120 k( 308) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0030120 k( 309) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0030120 k( 310) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0030120 k( 311) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0030120 k( 312) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0030120 k( 313) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 314) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 315) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030120 k( 316) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030120 k( 317) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030120 k( 318) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030120 k( 319) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030120 k( 320) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030120 k( 321) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030120 k( 322) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030120 k( 323) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030120 k( 324) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030120 k( 325) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030120 k( 326) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030120 k( 327) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030120 k( 328) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030120 k( 329) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030120 k( 330) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030120 k( 331) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030120 k( 332) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 Dense grid: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 17573 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 94, 26) NL pseudopotentials 0.03 Mb ( 47, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 470) G-vector shells 0.00 Mb ( 192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 94, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./TlAs.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 40.8 secs Computing kpt #: 3 total cpu time spent up to now is 41.2 secs Computing kpt #: 4 total cpu time spent up to now is 41.7 secs Computing kpt #: 5 total cpu time spent up to now is 42.2 secs Computing kpt #: 6 total cpu time spent up to now is 42.7 secs Computing kpt #: 7 total cpu time spent up to now is 43.1 secs Computing kpt #: 8 total cpu time spent up to now is 43.6 secs Computing kpt #: 9 total cpu time spent up to now is 44.1 secs Computing kpt #: 10 total cpu time spent up to now is 44.5 secs Computing kpt #: 11 total cpu time spent up to now is 45.0 secs Computing kpt #: 12 total cpu time spent up to now is 45.4 secs Computing kpt #: 13 total cpu time spent up to now is 45.9 secs Computing kpt #: 14 total cpu time spent up to now is 46.3 secs Computing kpt #: 15 total cpu time spent up to now is 46.7 secs Computing kpt #: 16 total cpu time spent up to now is 47.0 secs Computing kpt #: 17 total cpu time spent up to now is 47.2 secs Computing kpt #: 18 total cpu time spent up to now is 47.5 secs Computing kpt #: 19 total cpu time spent up to now is 47.8 secs Computing kpt #: 20 total cpu time spent up to now is 48.1 secs Computing kpt #: 21 total cpu time spent up to now is 48.3 secs Computing kpt #: 22 total cpu time spent up to now is 48.6 secs Computing kpt #: 23 total cpu time spent up to now is 48.9 secs Computing kpt #: 24 total cpu time spent up to now is 49.2 secs Computing kpt #: 25 total cpu time spent up to now is 49.5 secs Computing kpt #: 26 total cpu time spent up to now is 49.8 secs Computing kpt #: 27 total cpu time spent up to now is 50.2 secs Computing kpt #: 28 total cpu time spent up to now is 50.5 secs Computing kpt #: 29 total cpu time spent up to now is 50.9 secs Computing kpt #: 30 total cpu time spent up to now is 51.3 secs Computing kpt #: 31 total cpu time spent up to now is 51.8 secs Computing kpt #: 32 total cpu time spent up to now is 52.3 secs Computing kpt #: 33 total cpu time spent up to now is 53.1 secs Computing kpt #: 34 total cpu time spent up to now is 53.5 secs Computing kpt #: 35 total cpu time spent up to now is 54.0 secs Computing kpt #: 36 total cpu time spent up to now is 54.4 secs Computing kpt #: 37 total cpu time spent up to now is 54.7 secs Computing kpt #: 38 total cpu time spent up to now is 55.1 secs Computing kpt #: 39 total cpu time spent up to now is 55.5 secs Computing kpt #: 40 total cpu time spent up to now is 56.0 secs Computing kpt #: 41 total cpu time spent up to now is 56.4 secs Computing kpt #: 42 total cpu time spent up to now is 56.9 secs Computing kpt #: 43 total cpu time spent up to now is 57.3 secs Computing kpt #: 44 total cpu time spent up to now is 57.7 secs Computing kpt #: 45 total cpu time spent up to now is 58.1 secs Computing kpt #: 46 total cpu time spent up to now is 58.4 secs Computing kpt #: 47 total cpu time spent up to now is 58.8 secs Computing kpt #: 48 total cpu time spent up to now is 59.1 secs Computing kpt #: 49 total cpu time spent up to now is 59.5 secs Computing kpt #: 50 total cpu time spent up to now is 59.8 secs Computing kpt #: 51 total cpu time spent up to now is 60.3 secs Computing kpt #: 52 total cpu time spent up to now is 60.7 secs Computing kpt #: 53 total cpu time spent up to now is 61.1 secs Computing kpt #: 54 total cpu time spent up to now is 61.6 secs Computing kpt #: 55 total cpu time spent up to now is 62.0 secs Computing kpt #: 56 total cpu time spent up to now is 62.4 secs Computing kpt #: 57 total cpu time spent up to now is 62.8 secs Computing kpt #: 58 total cpu time spent up to now is 63.2 secs Computing kpt #: 59 total cpu time spent up to now is 63.6 secs Computing kpt #: 60 total cpu time spent up to now is 64.0 secs Computing kpt #: 61 total cpu time spent up to now is 64.3 secs Computing kpt #: 62 total cpu time spent up to now is 64.7 secs Computing kpt #: 63 total cpu time spent up to now is 65.0 secs Computing kpt #: 64 total cpu time spent up to now is 65.4 secs Computing kpt #: 65 total cpu time spent up to now is 65.8 secs Computing kpt #: 66 total cpu time spent up to now is 66.3 secs Computing kpt #: 67 total cpu time spent up to now is 66.7 secs Computing kpt #: 68 total cpu time spent up to now is 67.1 secs Computing kpt #: 69 total cpu time spent up to now is 67.5 secs Computing kpt #: 70 total cpu time spent up to now is 67.9 secs Computing kpt #: 71 total cpu time spent up to now is 68.2 secs Computing kpt #: 72 total cpu time spent up to now is 68.5 secs Computing kpt #: 73 total cpu time spent up to now is 68.7 secs Computing kpt #: 74 total cpu time spent up to now is 69.0 secs Computing kpt #: 75 total cpu time spent up to now is 69.3 secs Computing kpt #: 76 total cpu time spent up to now is 69.6 secs Computing kpt #: 77 total cpu time spent up to now is 69.9 secs Computing kpt #: 78 total cpu time spent up to now is 70.3 secs Computing kpt #: 79 total cpu time spent up to now is 70.8 secs Computing kpt #: 80 total cpu time spent up to now is 71.1 secs Computing kpt #: 81 total cpu time spent up to now is 71.4 secs Computing kpt #: 82 total cpu time spent up to now is 71.7 secs Computing kpt #: 83 total cpu time spent up to now is 72.1 secs Computing kpt #: 84 total cpu time spent up to now is 72.5 secs Computing kpt #: 85 total cpu time spent up to now is 72.9 secs Computing kpt #: 86 total cpu time spent up to now is 73.3 secs Computing kpt #: 87 total cpu time spent up to now is 73.6 secs Computing kpt #: 88 total cpu time spent up to now is 74.0 secs Computing kpt #: 89 total cpu time spent up to now is 74.4 secs Computing kpt #: 90 total cpu time spent up to now is 74.7 secs Computing kpt #: 91 total cpu time spent up to now is 75.1 secs Computing kpt #: 92 total cpu time spent up to now is 75.5 secs Computing kpt #: 93 total cpu time spent up to now is 76.0 secs Computing kpt #: 94 total cpu time spent up to now is 76.5 secs Computing kpt #: 95 total cpu time spent up to now is 77.0 secs Computing kpt #: 96 total cpu time spent up to now is 77.7 secs Computing kpt #: 97 total cpu time spent up to now is 78.2 secs Computing kpt #: 98 total cpu time spent up to now is 78.7 secs Computing kpt #: 99 total cpu time spent up to now is 79.3 secs Computing kpt #: 100 total cpu time spent up to now is 79.7 secs Computing kpt #: 101 total cpu time spent up to now is 80.5 secs Computing kpt #: 102 total cpu time spent up to now is 80.9 secs Computing kpt #: 103 total cpu time spent up to now is 81.5 secs Computing kpt #: 104 total cpu time spent up to now is 81.9 secs Computing kpt #: 105 total cpu time spent up to now is 82.2 secs Computing kpt #: 106 total cpu time spent up to now is 82.9 secs Computing kpt #: 107 total cpu time spent up to now is 83.2 secs Computing kpt #: 108 total cpu time spent up to now is 83.6 secs Computing kpt #: 109 total cpu time spent up to now is 83.9 secs Computing kpt #: 110 total cpu time spent up to now is 84.3 secs Computing kpt #: 111 total cpu time spent up to now is 84.6 secs Computing kpt #: 112 total cpu time spent up to now is 84.8 secs Computing kpt #: 113 total cpu time spent up to now is 85.3 secs Computing kpt #: 114 total cpu time spent up to now is 85.6 secs Computing kpt #: 115 total cpu time spent up to now is 85.9 secs Computing kpt #: 116 total cpu time spent up to now is 86.2 secs Computing kpt #: 117 total cpu time spent up to now is 86.5 secs Computing kpt #: 118 total cpu time spent up to now is 86.9 secs Computing kpt #: 119 total cpu time spent up to now is 87.1 secs Computing kpt #: 120 total cpu time spent up to now is 87.4 secs Computing kpt #: 121 total cpu time spent up to now is 87.7 secs Computing kpt #: 122 total cpu time spent up to now is 88.1 secs Computing kpt #: 123 total cpu time spent up to now is 88.4 secs Computing kpt #: 124 total cpu time spent up to now is 88.7 secs Computing kpt #: 125 total cpu time spent up to now is 89.0 secs Computing kpt #: 126 total cpu time spent up to now is 89.5 secs Computing kpt #: 127 total cpu time spent up to now is 91.7 secs Computing kpt #: 128 total cpu time spent up to now is 92.0 secs Computing kpt #: 129 total cpu time spent up to now is 92.4 secs Computing kpt #: 130 total cpu time spent up to now is 92.8 secs Computing kpt #: 131 total cpu time spent up to now is 93.1 secs Computing kpt #: 132 total cpu time spent up to now is 93.4 secs Computing kpt #: 133 total cpu time spent up to now is 93.8 secs Computing kpt #: 134 total cpu time spent up to now is 94.1 secs Computing kpt #: 135 total cpu time spent up to now is 94.4 secs Computing kpt #: 136 total cpu time spent up to now is 94.7 secs Computing kpt #: 137 total cpu time spent up to now is 95.0 secs Computing kpt #: 138 total cpu time spent up to now is 95.2 secs Computing kpt #: 139 total cpu time spent up to now is 95.5 secs Computing kpt #: 140 total cpu time spent up to now is 95.8 secs Computing kpt #: 141 total cpu time spent up to now is 96.1 secs Computing kpt #: 142 total cpu time spent up to now is 96.3 secs Computing kpt #: 143 total cpu time spent up to now is 96.6 secs Computing kpt #: 144 total cpu time spent up to now is 96.9 secs Computing kpt #: 145 total cpu time spent up to now is 97.2 secs Computing kpt #: 146 total cpu time spent up to now is 97.5 secs Computing kpt #: 147 total cpu time spent up to now is 97.9 secs Computing kpt #: 148 total cpu time spent up to now is 98.2 secs Computing kpt #: 149 total cpu time spent up to now is 98.5 secs Computing kpt #: 150 total cpu time spent up to now is 98.9 secs Computing kpt #: 151 total cpu time spent up to now is 99.1 secs Computing kpt #: 152 total cpu time spent up to now is 99.4 secs Computing kpt #: 153 total cpu time spent up to now is 99.7 secs Computing kpt #: 154 total cpu time spent up to now is 100.0 secs Computing kpt #: 155 total cpu time spent up to now is 100.4 secs Computing kpt #: 156 total cpu time spent up to now is 100.6 secs Computing kpt #: 157 total cpu time spent up to now is 100.9 secs Computing kpt #: 158 total cpu time spent up to now is 101.2 secs Computing kpt #: 159 total cpu time spent up to now is 101.5 secs Computing kpt #: 160 total cpu time spent up to now is 101.7 secs Computing kpt #: 161 total cpu time spent up to now is 102.0 secs Computing kpt #: 162 total cpu time spent up to now is 102.3 secs Computing kpt #: 163 total cpu time spent up to now is 102.5 secs Computing kpt #: 164 total cpu time spent up to now is 102.8 secs Computing kpt #: 165 total cpu time spent up to now is 103.1 secs Computing kpt #: 166 total cpu time spent up to now is 103.3 secs Computing kpt #: 167 total cpu time spent up to now is 103.7 secs Computing kpt #: 168 total cpu time spent up to now is 104.0 secs Computing kpt #: 169 total cpu time spent up to now is 104.4 secs Computing kpt #: 170 total cpu time spent up to now is 104.7 secs Computing kpt #: 171 total cpu time spent up to now is 105.0 secs Computing kpt #: 172 total cpu time spent up to now is 105.3 secs Computing kpt #: 173 total cpu time spent up to now is 105.6 secs Computing kpt #: 174 total cpu time spent up to now is 105.9 secs Computing kpt #: 175 total cpu time spent up to now is 106.2 secs Computing kpt #: 176 total cpu time spent up to now is 106.5 secs Computing kpt #: 177 total cpu time spent up to now is 106.8 secs Computing kpt #: 178 total cpu time spent up to now is 107.1 secs Computing kpt #: 179 total cpu time spent up to now is 107.4 secs Computing kpt #: 180 total cpu time spent up to now is 107.7 secs Computing kpt #: 181 total cpu time spent up to now is 108.1 secs Computing kpt #: 182 total cpu time spent up to now is 108.4 secs Computing kpt #: 183 total cpu time spent up to now is 108.8 secs Computing kpt #: 184 total cpu time spent up to now is 109.2 secs Computing kpt #: 185 total cpu time spent up to now is 109.7 secs Computing kpt #: 186 total cpu time spent up to now is 110.1 secs Computing kpt #: 187 total cpu time spent up to now is 110.5 secs Computing kpt #: 188 total cpu time spent up to now is 110.8 secs Computing kpt #: 189 total cpu time spent up to now is 111.2 secs Computing kpt #: 190 total cpu time spent up to now is 111.6 secs Computing kpt #: 191 total cpu time spent up to now is 112.0 secs Computing kpt #: 192 total cpu time spent up to now is 112.3 secs Computing kpt #: 193 total cpu time spent up to now is 112.7 secs Computing kpt #: 194 total cpu time spent up to now is 113.0 secs Computing kpt #: 195 total cpu time spent up to now is 113.4 secs Computing kpt #: 196 total cpu time spent up to now is 113.8 secs Computing kpt #: 197 total cpu time spent up to now is 114.1 secs Computing kpt #: 198 total cpu time spent up to now is 114.5 secs Computing kpt #: 199 total cpu time spent up to now is 114.9 secs Computing kpt #: 200 total cpu time spent up to now is 115.3 secs Computing kpt #: 201 total cpu time spent up to now is 115.7 secs Computing kpt #: 202 total cpu time spent up to now is 116.1 secs Computing kpt #: 203 total cpu time spent up to now is 116.4 secs Computing kpt #: 204 total cpu time spent up to now is 116.8 secs Computing kpt #: 205 total cpu time spent up to now is 117.1 secs Computing kpt #: 206 total cpu time spent up to now is 117.5 secs Computing kpt #: 207 total cpu time spent up to now is 117.8 secs Computing kpt #: 208 total cpu time spent up to now is 118.2 secs Computing kpt #: 209 total cpu time spent up to now is 118.5 secs Computing kpt #: 210 total cpu time spent up to now is 118.8 secs Computing kpt #: 211 total cpu time spent up to now is 119.3 secs Computing kpt #: 212 total cpu time spent up to now is 119.6 secs Computing kpt #: 213 total cpu time spent up to now is 119.9 secs Computing kpt #: 214 total cpu time spent up to now is 120.2 secs Computing kpt #: 215 total cpu time spent up to now is 120.8 secs Computing kpt #: 216 total cpu time spent up to now is 121.1 secs Computing kpt #: 217 total cpu time spent up to now is 121.5 secs Computing kpt #: 218 total cpu time spent up to now is 121.8 secs Computing kpt #: 219 total cpu time spent up to now is 122.2 secs Computing kpt #: 220 total cpu time spent up to now is 122.6 secs Computing kpt #: 221 total cpu time spent up to now is 122.9 secs Computing kpt #: 222 total cpu time spent up to now is 123.3 secs Computing kpt #: 223 total cpu time spent up to now is 123.7 secs Computing kpt #: 224 total cpu time spent up to now is 124.2 secs Computing kpt #: 225 total cpu time spent up to now is 124.8 secs Computing kpt #: 226 total cpu time spent up to now is 125.4 secs Computing kpt #: 227 total cpu time spent up to now is 126.1 secs Computing kpt #: 228 total cpu time spent up to now is 126.6 secs Computing kpt #: 229 total cpu time spent up to now is 127.0 secs Computing kpt #: 230 total cpu time spent up to now is 127.4 secs Computing kpt #: 231 total cpu time spent up to now is 127.9 secs Computing kpt #: 232 total cpu time spent up to now is 128.3 secs Computing kpt #: 233 total cpu time spent up to now is 128.6 secs Computing kpt #: 234 total cpu time spent up to now is 129.0 secs Computing kpt #: 235 total cpu time spent up to now is 129.3 secs Computing kpt #: 236 total cpu time spent up to now is 129.7 secs Computing kpt #: 237 total cpu time spent up to now is 130.1 secs Computing kpt #: 238 total cpu time spent up to now is 130.6 secs Computing kpt #: 239 total cpu time spent up to now is 131.0 secs Computing kpt #: 240 total cpu time spent up to now is 131.3 secs Computing kpt #: 241 total cpu time spent up to now is 131.6 secs Computing kpt #: 242 total cpu time spent up to now is 132.0 secs Computing kpt #: 243 total cpu time spent up to now is 132.3 secs Computing kpt #: 244 total cpu time spent up to now is 132.7 secs Computing kpt #: 245 total cpu time spent up to now is 133.0 secs Computing kpt #: 246 total cpu time spent up to now is 133.3 secs Computing kpt #: 247 total cpu time spent up to now is 133.6 secs Computing kpt #: 248 total cpu time spent up to now is 133.9 secs Computing kpt #: 249 total cpu time spent up to now is 134.2 secs Computing kpt #: 250 total cpu time spent up to now is 134.5 secs Computing kpt #: 251 total cpu time spent up to now is 134.8 secs Computing kpt #: 252 total cpu time spent up to now is 135.2 secs Computing kpt #: 253 total cpu time spent up to now is 135.6 secs Computing kpt #: 254 total cpu time spent up to now is 136.1 secs Computing kpt #: 255 total cpu time spent up to now is 136.5 secs Computing kpt #: 256 total cpu time spent up to now is 136.9 secs Computing kpt #: 257 total cpu time spent up to now is 137.3 secs Computing kpt #: 258 total cpu time spent up to now is 137.8 secs Computing kpt #: 259 total cpu time spent up to now is 138.4 secs Computing kpt #: 260 total cpu time spent up to now is 138.9 secs Computing kpt #: 261 total cpu time spent up to now is 139.2 secs Computing kpt #: 262 total cpu time spent up to now is 139.6 secs Computing kpt #: 263 total cpu time spent up to now is 140.0 secs Computing kpt #: 264 total cpu time spent up to now is 140.3 secs Computing kpt #: 265 total cpu time spent up to now is 140.6 secs Computing kpt #: 266 total cpu time spent up to now is 140.9 secs Computing kpt #: 267 total cpu time spent up to now is 141.2 secs Computing kpt #: 268 total cpu time spent up to now is 141.5 secs Computing kpt #: 269 total cpu time spent up to now is 142.0 secs Computing kpt #: 270 total cpu time spent up to now is 142.3 secs Computing kpt #: 271 total cpu time spent up to now is 142.7 secs Computing kpt #: 272 total cpu time spent up to now is 143.0 secs Computing kpt #: 273 total cpu time spent up to now is 143.4 secs Computing kpt #: 274 total cpu time spent up to now is 143.8 secs Computing kpt #: 275 total cpu time spent up to now is 144.1 secs Computing kpt #: 276 total cpu time spent up to now is 144.5 secs Computing kpt #: 277 total cpu time spent up to now is 144.8 secs Computing kpt #: 278 total cpu time spent up to now is 145.2 secs Computing kpt #: 279 total cpu time spent up to now is 145.6 secs Computing kpt #: 280 total cpu time spent up to now is 145.9 secs Computing kpt #: 281 total cpu time spent up to now is 146.3 secs Computing kpt #: 282 total cpu time spent up to now is 146.6 secs Computing kpt #: 283 total cpu time spent up to now is 147.0 secs Computing kpt #: 284 total cpu time spent up to now is 147.3 secs Computing kpt #: 285 total cpu time spent up to now is 147.7 secs Computing kpt #: 286 total cpu time spent up to now is 148.3 secs Computing kpt #: 287 total cpu time spent up to now is 148.7 secs Computing kpt #: 288 total cpu time spent up to now is 149.3 secs Computing kpt #: 289 total cpu time spent up to now is 149.7 secs Computing kpt #: 290 total cpu time spent up to now is 150.4 secs Computing kpt #: 291 total cpu time spent up to now is 150.8 secs Computing kpt #: 292 total cpu time spent up to now is 151.2 secs Computing kpt #: 293 total cpu time spent up to now is 151.6 secs Computing kpt #: 294 total cpu time spent up to now is 151.9 secs Computing kpt #: 295 total cpu time spent up to now is 152.2 secs Computing kpt #: 296 total cpu time spent up to now is 152.5 secs Computing kpt #: 297 total cpu time spent up to now is 152.8 secs Computing kpt #: 298 total cpu time spent up to now is 153.1 secs Computing kpt #: 299 total cpu time spent up to now is 153.4 secs Computing kpt #: 300 total cpu time spent up to now is 153.8 secs Computing kpt #: 301 total cpu time spent up to now is 154.4 secs Computing kpt #: 302 total cpu time spent up to now is 154.8 secs Computing kpt #: 303 total cpu time spent up to now is 155.2 secs Computing kpt #: 304 total cpu time spent up to now is 155.9 secs Computing kpt #: 305 total cpu time spent up to now is 156.3 secs Computing kpt #: 306 total cpu time spent up to now is 156.7 secs Computing kpt #: 307 total cpu time spent up to now is 157.1 secs Computing kpt #: 308 total cpu time spent up to now is 157.4 secs Computing kpt #: 309 total cpu time spent up to now is 157.8 secs Computing kpt #: 310 total cpu time spent up to now is 158.2 secs Computing kpt #: 311 total cpu time spent up to now is 158.6 secs Computing kpt #: 312 total cpu time spent up to now is 159.1 secs Computing kpt #: 313 total cpu time spent up to now is 159.6 secs Computing kpt #: 314 total cpu time spent up to now is 160.2 secs Computing kpt #: 315 total cpu time spent up to now is 160.7 secs Computing kpt #: 316 total cpu time spent up to now is 161.2 secs Computing kpt #: 317 total cpu time spent up to now is 161.9 secs Computing kpt #: 318 total cpu time spent up to now is 162.4 secs Computing kpt #: 319 total cpu time spent up to now is 162.8 secs Computing kpt #: 320 total cpu time spent up to now is 163.3 secs Computing kpt #: 321 total cpu time spent up to now is 163.7 secs Computing kpt #: 322 total cpu time spent up to now is 164.2 secs Computing kpt #: 323 total cpu time spent up to now is 164.6 secs Computing kpt #: 324 total cpu time spent up to now is 165.0 secs Computing kpt #: 325 total cpu time spent up to now is 165.4 secs Computing kpt #: 326 total cpu time spent up to now is 166.0 secs Computing kpt #: 327 total cpu time spent up to now is 166.5 secs Computing kpt #: 328 total cpu time spent up to now is 167.0 secs Computing kpt #: 329 total cpu time spent up to now is 167.5 secs Computing kpt #: 330 total cpu time spent up to now is 167.9 secs Computing kpt #: 331 total cpu time spent up to now is 168.4 secs Computing kpt #: 332 total cpu time spent up to now is 168.7 secs ethr = 5.56E-11, avg # of iterations = 22.6 total cpu time spent up to now is 168.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -6.6115 -6.6115 -6.6115 -6.6115 -5.7586 -5.7586 -4.5718 -4.5718 -4.4295 -4.4295 -4.4295 -4.4295 3.6516 3.6516 5.5660 5.5660 6.0303 6.0303 6.0303 6.0303 8.6722 8.6722 10.1112 10.1112 10.1112 10.1112 k = 0.0100-0.0058 0.0082 ( 2229 PWs) bands (ev): -6.6120 -6.6120 -6.6113 -6.6113 -5.7576 -5.7576 -4.5715 -4.5715 -4.4301 -4.4301 -4.4288 -4.4288 3.6439 3.6439 5.5663 5.5663 6.0259 6.0259 6.0341 6.0341 8.6749 8.6749 10.1066 10.1066 10.1154 10.1154 k = 0.0200-0.0115 0.0163 ( 2217 PWs) bands (ev): -6.6129 -6.6129 -6.6110 -6.6110 -5.7546 -5.7546 -4.5706 -4.5706 -4.4304 -4.4304 -4.4278 -4.4278 3.6212 3.6212 5.5667 5.5667 6.0138 6.0138 6.0455 6.0455 8.6825 8.6825 10.0934 10.0934 10.1280 10.1280 k = 0.0300-0.0173 0.0245 ( 2201 PWs) bands (ev): -6.6143 -6.6143 -6.6108 -6.6108 -5.7496 -5.7496 -4.5690 -4.5690 -4.4307 -4.4307 -4.4266 -4.4266 3.5843 3.5843 5.5652 5.5652 5.9938 5.9938 6.0657 6.0657 8.6945 8.6945 10.0733 10.0733 10.1489 10.1489 k = 0.0400-0.0231 0.0327 ( 2201 PWs) bands (ev): -6.6162 -6.6162 -6.6104 -6.6104 -5.7427 -5.7427 -4.5670 -4.5670 -4.4308 -4.4308 -4.4250 -4.4250 3.5345 3.5345 5.5593 5.5593 5.9665 5.9665 6.0959 6.0959 8.7094 8.7094 10.0488 10.0488 10.1778 10.1778 k = 0.0500-0.0289 0.0408 ( 2185 PWs) bands (ev): -6.6185 -6.6185 -6.6100 -6.6100 -5.7340 -5.7340 -4.5643 -4.5643 -4.4309 -4.4309 -4.4231 -4.4231 3.4734 3.4734 5.5473 5.5473 5.9325 5.9325 6.1369 6.1369 8.7257 8.7257 10.0230 10.0230 10.2145 10.2145 k = 0.0600-0.0346 0.0490 ( 2185 PWs) bands (ev): -6.6213 -6.6213 -6.6095 -6.6095 -5.7234 -5.7234 -4.5610 -4.5610 -4.4310 -4.4310 -4.4208 -4.4208 3.4025 3.4025 5.5278 5.5278 5.8924 5.8924 6.1884 6.1884 8.7412 8.7412 9.9993 9.9993 10.2587 10.2587 k = 0.0700-0.0404 0.0572 ( 2185 PWs) bands (ev): -6.6246 -6.6246 -6.6090 -6.6090 -5.7111 -5.7111 -4.5572 -4.5572 -4.4310 -4.4310 -4.4181 -4.4181 3.3233 3.3234 5.5009 5.5009 5.8470 5.8470 6.2493 6.2493 8.7536 8.7536 9.9811 9.9811 10.3099 10.3099 k = 0.0800-0.0462 0.0653 ( 2177 PWs) bands (ev): -6.6281 -6.6281 -6.6083 -6.6083 -5.6972 -5.6972 -4.5528 -4.5528 -4.4309 -4.4309 -4.4148 -4.4148 3.2373 3.2373 5.4669 5.4670 5.7970 5.7970 6.3181 6.3181 8.7605 8.7605 9.9716 9.9716 10.3678 10.3678 k = 0.0900-0.0520 0.0735 ( 2185 PWs) bands (ev): -6.6321 -6.6321 -6.6077 -6.6077 -5.6818 -5.6818 -4.5478 -4.5478 -4.4309 -4.4309 -4.4110 -4.4110 3.1455 3.1455 5.4268 5.4268 5.7430 5.7430 6.3931 6.3931 8.7601 8.7601 9.9736 9.9736 10.4319 10.4319 k = 0.1000-0.0577 0.0816 ( 2181 PWs) bands (ev): -6.6363 -6.6363 -6.6069 -6.6069 -5.6649 -5.6649 -4.5423 -4.5423 -4.4308 -4.4308 -4.4065 -4.4065 3.0489 3.0489 5.3812 5.3812 5.6856 5.6856 6.4727 6.4727 8.7509 8.7510 9.9887 9.9887 10.5019 10.5019 k = 0.1100-0.0635 0.0898 ( 2189 PWs) bands (ev): -6.6407 -6.6407 -6.6060 -6.6060 -5.6468 -5.6468 -4.5362 -4.5362 -4.4307 -4.4307 -4.4014 -4.4014 2.9484 2.9484 5.3310 5.3310 5.6256 5.6256 6.5555 6.5555 8.7328 8.7328 10.0177 10.0177 10.5773 10.5773 k = 0.1200-0.0693 0.0980 ( 2189 PWs) bands (ev): -6.6453 -6.6453 -6.6051 -6.6051 -5.6275 -5.6275 -4.5298 -4.5298 -4.4305 -4.4305 -4.3953 -4.3953 2.8447 2.8447 5.2771 5.2771 5.5634 5.5634 6.6401 6.6401 8.7061 8.7061 10.0602 10.0602 10.6577 10.6577 k = 0.1300-0.0751 0.1061 ( 2193 PWs) bands (ev): -6.6501 -6.6501 -6.6041 -6.6041 -5.6072 -5.6072 -4.5229 -4.5229 -4.4304 -4.4304 -4.3883 -4.3883 2.7383 2.7383 5.2200 5.2200 5.4994 5.4994 6.7255 6.7255 8.6722 8.6722 10.1153 10.1153 10.7427 10.7427 k = 0.1400-0.0808 0.1143 ( 2193 PWs) bands (ev): -6.6550 -6.6550 -6.6031 -6.6031 -5.5861 -5.5861 -4.5158 -4.5158 -4.4302 -4.4302 -4.3801 -4.3801 2.6298 2.6298 5.1604 5.1604 5.4342 5.4342 6.8105 6.8105 8.6326 8.6326 10.1814 10.1814 10.8319 10.8319 k = 0.1500-0.0866 0.1225 ( 2205 PWs) bands (ev): -6.6600 -6.6600 -6.6020 -6.6020 -5.5642 -5.5642 -4.5085 -4.5085 -4.4300 -4.4300 -4.3705 -4.3705 2.5195 2.5195 5.0988 5.0988 5.3680 5.3680 6.8942 6.8942 8.5890 8.5890 10.2570 10.2570 10.9250 10.9250 k = 0.1600-0.0924 0.1306 ( 2205 PWs) bands (ev): -6.6650 -6.6650 -6.6009 -6.6009 -5.5417 -5.5417 -4.5010 -4.5010 -4.4298 -4.4298 -4.3595 -4.3595 2.4079 2.4079 5.0358 5.0358 5.3012 5.3012 6.9757 6.9757 8.5429 8.5429 10.3405 10.3405 11.0216 11.0216 k = 0.1700-0.0981 0.1388 ( 2205 PWs) bands (ev): -6.6701 -6.6701 -6.5997 -6.5997 -5.5188 -5.5188 -4.4937 -4.4937 -4.4295 -4.4295 -4.3467 -4.3467 2.2951 2.2951 4.9718 4.9718 5.2342 5.2342 7.0539 7.0539 8.4958 8.4958 10.4308 10.4308 11.1216 11.1216 k = 0.1800-0.1039 0.1470 ( 2213 PWs) bands (ev): -6.6751 -6.6751 -6.5985 -6.5985 -5.4957 -5.4957 -4.4865 -4.4865 -4.4292 -4.4292 -4.3319 -4.3319 2.1815 2.1815 4.9071 4.9071 5.1671 5.1671 7.1280 7.1280 8.4489 8.4489 10.5267 10.5267 11.2245 11.2245 k = 0.1900-0.1097 0.1551 ( 2217 PWs) bands (ev): -6.6802 -6.6802 -6.5972 -6.5972 -5.4724 -5.4724 -4.4795 -4.4795 -4.4289 -4.4289 -4.3151 -4.3151 2.0673 2.0673 4.8421 4.8421 5.1002 5.1002 7.1971 7.1971 8.4032 8.4032 10.6272 10.6272 11.3301 11.3301 k = 0.2000-0.1155 0.1633 ( 2217 PWs) bands (ev): -6.6851 -6.6851 -6.5959 -6.5959 -5.4492 -5.4492 -4.4728 -4.4728 -4.4285 -4.4285 -4.2961 -4.2961 1.9527 1.9527 4.7772 4.7772 5.0338 5.0338 7.2603 7.2603 8.3597 8.3597 10.7316 10.7316 11.4382 11.4382 k = 0.2100-0.1212 0.1715 ( 2217 PWs) bands (ev): -6.6900 -6.6900 -6.5946 -6.5946 -5.4262 -5.4262 -4.4665 -4.4665 -4.4280 -4.4280 -4.2747 -4.2747 1.8379 1.8379 4.7125 4.7125 4.9681 4.9681 7.3167 7.3167 8.3191 8.3191 10.8392 10.8393 11.5485 11.5485 k = 0.2200-0.1270 0.1796 ( 2209 PWs) bands (ev): -6.6949 -6.6949 -6.5933 -6.5933 -5.4036 -5.4036 -4.4605 -4.4605 -4.4275 -4.4275 -4.2509 -4.2509 1.7230 1.7230 4.6485 4.6485 4.9031 4.9031 7.3656 7.3656 8.2820 8.2820 10.9495 10.9495 11.6609 11.6609 k = 0.2300-0.1328 0.1878 ( 2209 PWs) bands (ev): -6.6996 -6.6996 -6.5919 -6.5919 -5.3814 -5.3814 -4.4550 -4.4550 -4.4268 -4.4268 -4.2247 -4.2247 1.6083 1.6083 4.5852 4.5852 4.8392 4.8392 7.4063 7.4063 8.2489 8.2489 11.0620 11.0620 11.7752 11.7752 k = 0.2400-0.1386 0.1960 ( 2217 PWs) bands (ev): -6.7042 -6.7042 -6.5906 -6.5906 -5.3599 -5.3599 -4.4499 -4.4499 -4.4260 -4.4260 -4.1960 -4.1960 1.4938 1.4938 4.5230 4.5230 4.7764 4.7764 7.4385 7.4385 8.2199 8.2199 11.1761 11.1761 11.8910 11.8910 k = 0.2500-0.1443 0.2041 ( 2221 PWs) bands (ev): -6.7087 -6.7087 -6.5893 -6.5893 -5.3390 -5.3390 -4.4453 -4.4453 -4.4250 -4.4250 -4.1648 -4.1648 1.3798 1.3798 4.4619 4.4619 4.7149 4.7149 7.4622 7.4622 8.1950 8.1950 11.2916 11.2916 12.0082 12.0082 k = 0.2600-0.1501 0.2123 ( 2217 PWs) bands (ev): -6.7131 -6.7131 -6.5879 -6.5879 -5.3190 -5.3190 -4.4413 -4.4413 -4.4236 -4.4236 -4.1313 -4.1313 1.2664 1.2664 4.4022 4.4022 4.6548 4.6548 7.4778 7.4778 8.1737 8.1737 11.4080 11.4080 12.1265 12.1265 k = 0.2700-0.1559 0.2205 ( 2209 PWs) bands (ev): -6.7173 -6.7173 -6.5865 -6.5865 -5.2998 -5.2998 -4.4379 -4.4379 -4.4218 -4.4218 -4.0954 -4.0954 1.1537 1.1537 4.3440 4.3440 4.5964 4.5964 7.4860 7.4860 8.1552 8.1552 11.5251 11.5251 12.2455 12.2455 k = 0.2800-0.1617 0.2286 ( 2205 PWs) bands (ev): -6.7214 -6.7214 -6.5852 -6.5852 -5.2816 -5.2816 -4.4352 -4.4352 -4.4194 -4.4194 -4.0573 -4.0573 1.0420 1.0420 4.2874 4.2874 4.5396 4.5396 7.4880 7.4880 8.1386 8.1386 11.6423 11.6423 12.3640 12.3640 k = 0.2900-0.1674 0.2368 ( 2213 PWs) bands (ev): -6.7253 -6.7253 -6.5839 -6.5839 -5.2644 -5.2644 -4.4333 -4.4333 -4.4166 -4.4166 -4.0170 -4.0170 0.9314 0.9314 4.2327 4.2327 4.4846 4.4846 7.4849 7.4849 8.1227 8.1227 11.7595 11.7595 12.4786 12.4786 k = 0.3000-0.1732 0.2449 ( 2213 PWs) bands (ev): -6.7291 -6.7291 -6.5827 -6.5826 -5.2482 -5.2482 -4.4318 -4.4318 -4.4134 -4.4134 -3.9747 -3.9747 0.8221 0.8221 4.1798 4.1798 4.4315 4.4315 7.4782 7.4782 8.1067 8.1067 11.8763 11.8763 12.5709 12.5709 k = 0.3100-0.1790 0.2531 ( 2205 PWs) bands (ev): -6.7327 -6.7327 -6.5814 -6.5814 -5.2331 -5.2330 -4.4307 -4.4307 -4.4100 -4.4100 -3.9306 -3.9306 0.7142 0.7142 4.1289 4.1289 4.3804 4.3804 7.4688 7.4688 8.0899 8.0899 11.9922 11.9922 12.6288 12.6288 k = 0.3200-0.1848 0.2613 ( 2201 PWs) bands (ev): -6.7362 -6.7362 -6.5802 -6.5802 -5.2189 -5.2189 -4.4299 -4.4299 -4.4066 -4.4066 -3.8849 -3.8848 0.6081 0.6081 4.0801 4.0801 4.3314 4.3314 7.4578 7.4578 8.0716 8.0716 12.1071 12.1071 12.6829 12.6829 k = 0.3300-0.1905 0.2694 ( 2205 PWs) bands (ev): -6.7395 -6.7395 -6.5790 -6.5790 -5.2058 -5.2058 -4.4292 -4.4292 -4.4031 -4.4031 -3.8377 -3.8377 0.5039 0.5039 4.0335 4.0335 4.2846 4.2846 7.4461 7.4461 8.0516 8.0516 12.2207 12.2207 12.7432 12.7432 k = 0.3400-0.1963 0.2776 ( 2209 PWs) bands (ev): -6.7426 -6.7426 -6.5779 -6.5779 -5.1936 -5.1936 -4.4286 -4.4286 -4.3998 -4.3998 -3.7894 -3.7894 0.4019 0.4019 3.9891 3.9891 4.2401 4.2401 7.4344 7.4344 8.0299 8.0299 12.3328 12.3328 12.8106 12.8106 k = 0.3500-0.2021 0.2858 ( 2217 PWs) bands (ev): -6.7455 -6.7455 -6.5768 -6.5768 -5.1825 -5.1825 -4.4280 -4.4280 -4.3965 -4.3965 -3.7402 -3.7402 0.3024 0.3024 3.9471 3.9471 4.1979 4.1979 7.4230 7.4230 8.0064 8.0064 12.4433 12.4433 12.8846 12.8846 k = 0.3600-0.2078 0.2939 ( 2217 PWs) bands (ev): -6.7483 -6.7483 -6.5758 -6.5758 -5.1722 -5.1722 -4.4276 -4.4276 -4.3934 -4.3934 -3.6905 -3.6904 0.2057 0.2057 3.9075 3.9075 4.1581 4.1581 7.4125 7.4125 7.9815 7.9815 12.5519 12.5520 12.9640 12.9640 k = 0.3700-0.2136 0.3021 ( 2217 PWs) bands (ev): -6.7509 -6.7509 -6.5748 -6.5748 -5.1629 -5.1629 -4.4272 -4.4272 -4.3904 -4.3904 -3.6405 -3.6405 0.1121 0.1121 3.8704 3.8704 4.1207 4.1207 7.4031 7.4031 7.9553 7.9553 12.6588 12.6588 13.0472 13.0472 k = 0.3800-0.2194 0.3103 ( 2217 PWs) bands (ev): -6.7533 -6.7533 -6.5739 -6.5739 -5.1544 -5.1544 -4.4268 -4.4268 -4.3876 -4.3876 -3.5909 -3.5908 0.0221 0.0221 3.8358 3.8358 4.0859 4.0859 7.3950 7.3950 7.9283 7.9283 12.7637 12.7638 13.1328 13.1328 k = 0.3900-0.2252 0.3184 ( 2209 PWs) bands (ev): -6.7555 -6.7555 -6.5730 -6.5730 -5.1467 -5.1467 -4.4264 -4.4264 -4.3850 -4.3850 -3.5418 -3.5418 -0.0640 -0.0640 3.8037 3.8037 4.0537 4.0537 7.3884 7.3884 7.9009 7.9009 12.8666 12.8666 13.2190 13.2190 k = 0.4000-0.2309 0.3266 ( 2217 PWs) bands (ev): -6.7575 -6.7575 -6.5722 -6.5722 -5.1399 -5.1399 -4.4261 -4.4261 -4.3825 -4.3825 -3.4940 -3.4940 -0.1456 -0.1456 3.7744 3.7744 4.0241 4.0241 7.3832 7.3832 7.8734 7.8734 12.9669 12.9669 13.3042 13.3042 k = 0.4100-0.2367 0.3348 ( 2209 PWs) bands (ev): -6.7594 -6.7594 -6.5715 -6.5715 -5.1338 -5.1338 -4.4258 -4.4258 -4.3803 -4.3803 -3.4478 -3.4478 -0.2223 -0.2222 3.7476 3.7476 3.9972 3.9972 7.3796 7.3796 7.8463 7.8463 13.0643 13.0643 13.3866 13.3867 k = 0.4200-0.2425 0.3429 ( 2220 PWs) bands (ev): -6.7610 -6.7610 -6.5708 -6.5708 -5.1284 -5.1284 -4.4256 -4.4256 -4.3783 -4.3783 -3.4040 -3.4040 -0.2934 -0.2934 3.7236 3.7236 3.9730 3.9730 7.3774 7.3774 7.8200 7.8200 13.1579 13.1579 13.4647 13.4647 k = 0.4300-0.2483 0.3511 ( 2220 PWs) bands (ev): -6.7625 -6.7625 -6.5703 -6.5703 -5.1237 -5.1237 -4.4253 -4.4253 -4.3764 -4.3764 -3.3630 -3.3630 -0.3583 -0.3583 3.7024 3.7024 3.9516 3.9516 7.3765 7.3765 7.7950 7.7950 13.2469 13.2469 13.5366 13.5366 k = 0.4400-0.2540 0.3593 ( 2220 PWs) bands (ev): -6.7638 -6.7638 -6.5697 -6.5697 -5.1197 -5.1197 -4.4251 -4.4251 -4.3748 -4.3748 -3.3257 -3.3257 -0.4165 -0.4165 3.6839 3.6839 3.9329 3.9329 7.3767 7.3767 7.7718 7.7718 13.3302 13.3302 13.6008 13.6008 k = 0.4500-0.2598 0.3674 ( 2208 PWs) bands (ev): -6.7648 -6.7648 -6.5693 -6.5693 -5.1164 -5.1164 -4.4250 -4.4250 -4.3734 -4.3734 -3.2926 -3.2925 -0.4672 -0.4671 3.6682 3.6682 3.9171 3.9171 7.3778 7.3778 7.7509 7.7509 13.4062 13.4062 13.6560 13.6560 k = 0.4600-0.2656 0.3756 ( 2208 PWs) bands (ev): -6.7657 -6.7657 -6.5690 -6.5690 -5.1137 -5.1137 -4.4248 -4.4248 -4.3723 -4.3723 -3.2643 -3.2643 -0.5097 -0.5097 3.6553 3.6553 3.9041 3.9041 7.3795 7.3795 7.7327 7.7327 13.4733 13.4733 13.7011 13.7011 k = 0.4700-0.2714 0.3838 ( 2208 PWs) bands (ev): -6.7664 -6.7664 -6.5687 -6.5687 -5.1116 -5.1116 -4.4247 -4.4247 -4.3714 -4.3714 -3.2417 -3.2416 -0.5436 -0.5436 3.6453 3.6453 3.8940 3.8940 7.3813 7.3813 7.7178 7.7178 13.5295 13.5295 13.7353 13.7353 k = 0.4800-0.2771 0.3919 ( 2208 PWs) bands (ev): -6.7669 -6.7669 -6.5685 -6.5685 -5.1101 -5.1101 -4.4246 -4.4246 -4.3708 -4.3708 -3.2250 -3.2250 -0.5682 -0.5682 3.6381 3.6381 3.8868 3.8868 7.3830 7.3830 7.7067 7.7067 13.5725 13.5725 13.7587 13.7587 k = 0.4900-0.2829 0.4001 ( 2200 PWs) bands (ev): -6.7671 -6.7671 -6.5683 -6.5683 -5.1092 -5.1092 -4.4246 -4.4246 -4.3704 -4.3704 -3.2149 -3.2148 -0.5831 -0.5831 3.6338 3.6338 3.8825 3.8825 7.3842 7.3842 7.6998 7.6998 13.5998 13.5998 13.7721 13.7721 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -6.7672 -6.7672 -6.5683 -6.5683 -5.1089 -5.1089 -4.4246 -4.4246 -4.3703 -4.3703 -3.2114 -3.2114 -0.5882 -0.5882 3.6324 3.6324 3.8810 3.8810 7.3846 7.3846 7.6975 7.6975 13.6092 13.6092 13.7764 13.7764 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -6.7672 -6.7672 -6.5683 -6.5683 -5.1089 -5.1089 -4.4246 -4.4246 -4.3703 -4.3703 -3.2114 -3.2114 -0.5882 -0.5882 3.6324 3.6324 3.8810 3.8810 7.3846 7.3846 7.6975 7.6975 13.6092 13.6092 13.7764 13.7764 k = 0.5000-0.2771 0.4164 ( 2208 PWs) bands (ev): -6.7719 -6.7626 -6.5689 -6.5677 -5.1234 -5.0945 -4.4258 -4.4233 -4.3726 -4.3682 -3.2178 -3.2046 -0.5891 -0.5869 3.6157 3.6453 3.8763 3.8820 7.3846 7.3933 7.6884 7.7175 13.5642 13.6197 13.7705 13.7932 k = 0.5000-0.2656 0.4246 ( 2212 PWs) bands (ev): -6.7765 -6.7579 -6.5695 -6.5670 -5.1380 -5.0801 -4.4270 -4.4219 -4.3752 -4.3664 -3.2236 -3.1973 -0.5898 -0.5854 3.5953 3.6541 3.8678 3.8792 7.3931 7.4106 7.6903 7.7480 13.4977 13.5947 13.7603 13.8233 k = 0.5000-0.2540 0.4327 ( 2216 PWs) bands (ev): -6.7810 -6.7532 -6.5700 -6.5663 -5.1525 -5.0660 -4.4280 -4.4204 -4.3779 -4.3648 -3.2288 -3.1896 -0.5903 -0.5836 3.5717 3.6588 3.8558 3.8730 7.4100 7.4363 7.7032 7.7889 13.4175 13.5467 13.7361 13.8540 k = 0.5000-0.2425 0.4409 ( 2228 PWs) bands (ev): -6.7854 -6.7485 -6.5705 -6.5656 -5.1669 -5.0521 -4.4290 -4.4189 -4.3809 -4.3634 -3.2334 -3.1815 -0.5904 -0.5815 3.5452 3.6595 3.8404 3.8634 7.4351 7.4701 7.7270 7.8397 13.3265 13.4839 13.6943 13.8739 k = 0.5000-0.2309 0.4491 ( 2232 PWs) bands (ev): -6.7897 -6.7438 -6.5709 -6.5648 -5.1812 -5.0384 -4.4299 -4.4172 -4.3842 -4.3623 -3.2375 -3.1731 -0.5903 -0.5793 3.5163 3.6562 3.8219 3.8509 7.4679 7.5117 7.7615 7.8999 13.2255 13.4103 13.6349 13.8709 k = 0.5000-0.2194 0.4572 ( 2228 PWs) bands (ev): -6.7938 -6.7392 -6.5713 -6.5641 -5.1953 -5.0251 -4.4307 -4.4155 -4.3875 -4.3613 -3.2409 -3.1644 -0.5900 -0.5768 3.4853 3.6492 3.8008 3.8358 7.5080 7.5606 7.8064 7.9690 13.1149 13.3277 13.5603 13.8321 k = 0.5000-0.2078 0.4654 ( 2228 PWs) bands (ev): -6.7979 -6.7347 -6.5715 -6.5633 -5.2091 -5.0121 -4.4315 -4.4138 -4.3911 -4.3606 -3.2439 -3.1556 -0.5894 -0.5741 3.4528 3.6388 3.7774 3.8184 7.5550 7.6163 7.8613 8.0467 12.9949 13.2375 13.4739 13.7526 k = 0.5000-0.1963 0.4736 ( 2222 PWs) bands (ev): -6.8017 -6.7303 -6.5717 -6.5626 -5.2226 -4.9994 -4.4321 -4.4119 -4.3948 -4.3601 -3.2462 -3.1466 -0.5886 -0.5713 3.4193 3.6254 3.7522 3.7993 7.6083 7.6781 7.9256 8.1324 12.8657 13.1402 13.3790 13.6409 k = 0.5000-0.1848 0.4817 ( 2222 PWs) bands (ev): -6.8054 -6.7260 -6.5719 -6.5618 -5.2358 -4.9872 -4.4327 -4.4101 -4.3987 -4.3597 -3.2480 -3.1376 -0.5877 -0.5683 3.3851 3.6094 3.7256 3.7788 7.6671 7.7454 7.9990 8.2256 12.7279 13.0362 13.2785 13.5087 k = 0.5000-0.1732 0.4899 ( 2220 PWs) bands (ev): -6.8089 -6.7219 -6.5719 -6.5611 -5.2485 -4.9755 -4.4333 -4.4081 -4.4026 -4.3596 -3.2494 -3.1287 -0.5865 -0.5653 3.3508 3.5914 3.6982 3.7574 7.7309 7.8173 8.0807 8.3258 12.5822 12.9257 13.1749 13.3650 k = 0.5000-0.1617 0.4981 ( 2222 PWs) bands (ev): -6.8122 -6.7180 -6.5719 -6.5604 -5.2607 -4.9643 -4.4338 -4.4066 -4.4062 -4.3596 -3.2503 -3.1198 -0.5853 -0.5622 3.3167 3.5719 3.6703 3.7354 7.7987 7.8931 8.1705 8.4327 12.4298 12.8083 13.0697 13.2157 k = 0.5000-0.1501 0.5062 ( 2222 PWs) bands (ev): -6.8154 -6.7142 -6.5718 -6.5597 -5.2724 -4.9536 -4.4342 -4.4106 -4.4042 -4.3598 -3.2508 -3.1112 -0.5839 -0.5590 3.2833 3.5513 3.6424 3.7131 7.8697 7.9720 8.2676 8.5456 12.2716 12.6834 12.9643 13.0657 k = 0.5000-0.1386 0.5144 ( 2220 PWs) bands (ev): -6.8183 -6.7107 -6.5717 -6.5591 -5.2834 -4.9435 -4.4346 -4.4145 -4.4022 -4.3601 -3.2509 -3.1028 -0.5825 -0.5559 3.2510 3.5303 3.6149 3.6911 7.9430 8.0529 8.3718 8.6643 12.1088 12.5502 12.8599 12.9189 k = 0.5000-0.1270 0.5226 ( 2220 PWs) bands (ev): -6.8210 -6.7074 -6.5715 -6.5585 -5.2938 -4.9341 -4.4350 -4.4184 -4.4001 -4.3606 -3.2508 -3.0948 -0.5810 -0.5529 3.2200 3.5091 3.5882 3.6695 8.0175 8.1350 8.4824 8.7882 11.9424 12.4082 12.7573 12.7785 k = 0.5000-0.1155 0.5307 ( 2208 PWs) bands (ev): -6.8235 -6.7043 -6.5712 -6.5579 -5.3035 -4.9252 -4.4353 -4.4221 -4.3981 -4.3612 -3.2504 -3.0872 -0.5795 -0.5499 3.1907 3.4884 3.5627 3.6487 8.0922 8.2172 8.5991 8.9169 11.7734 12.2575 12.6467 12.6577 k = 0.5000-0.1039 0.5389 ( 2208 PWs) bands (ev): -6.8258 -6.7015 -6.5710 -6.5574 -5.3125 -4.9171 -4.4357 -4.4256 -4.3961 -4.3619 -3.2498 -3.0801 -0.5781 -0.5471 3.1633 3.4685 3.5387 3.6290 8.1658 8.2982 8.7214 9.0499 11.6027 12.0996 12.5244 12.5619 k = 0.5000-0.0924 0.5471 ( 2208 PWs) bands (ev): -6.8279 -6.6990 -6.5707 -6.5569 -5.3206 -4.9097 -4.4362 -4.4288 -4.3941 -4.3627 -3.2492 -3.0735 -0.5767 -0.5444 3.1382 3.4497 3.5164 3.6107 8.2371 8.3769 8.8489 9.1868 11.4312 11.9365 12.4120 12.4711 k = 0.5000-0.0808 0.5552 ( 2212 PWs) bands (ev): -6.8297 -6.6968 -6.5704 -6.5564 -5.3279 -4.9030 -4.4370 -4.4313 -4.3922 -4.3636 -3.2484 -3.0676 -0.5753 -0.5420 3.1155 3.4324 3.4961 3.5939 8.3048 8.4517 8.9811 9.3268 11.2595 11.7702 12.3096 12.3865 k = 0.5000-0.0693 0.5634 ( 2216 PWs) bands (ev): -6.8313 -6.6948 -6.5701 -6.5561 -5.3343 -4.8972 -4.4383 -4.4331 -4.3904 -4.3646 -3.2477 -3.0623 -0.5741 -0.5398 3.0954 3.4169 3.4781 3.5789 8.3675 8.5213 9.1175 9.4691 11.0885 11.6032 12.2176 12.3093 k = 0.5000-0.0577 0.5715 ( 2218 PWs) bands (ev): -6.8327 -6.6932 -6.5698 -6.5557 -5.3398 -4.8922 -4.4400 -4.4341 -4.3886 -4.3656 -3.2469 -3.0577 -0.5731 -0.5379 3.0782 3.4033 3.4625 3.5659 8.4237 8.5841 9.2573 9.6126 10.9191 11.4376 12.1369 12.2410 k = 0.5000-0.0462 0.5797 ( 2214 PWs) bands (ev): -6.8338 -6.6918 -6.5696 -6.5555 -5.3443 -4.8880 -4.4417 -4.4346 -4.3870 -4.3666 -3.2463 -3.0540 -0.5721 -0.5363 3.0639 3.3920 3.4496 3.5551 8.4721 8.6384 9.3997 9.7551 10.7524 11.2761 12.0684 12.1827 k = 0.5000-0.0346 0.5879 ( 2214 PWs) bands (ev): -6.8346 -6.6908 -6.5694 -6.5552 -5.3478 -4.8848 -4.4432 -4.4348 -4.3856 -4.3675 -3.2457 -3.0510 -0.5714 -0.5350 3.0526 3.3830 3.4393 3.5465 8.5114 8.6827 9.5427 9.8929 10.5904 11.1231 12.0134 12.1358 k = 0.5000-0.0231 0.5960 ( 2210 PWs) bands (ev): -6.8353 -6.6900 -6.5692 -6.5551 -5.3504 -4.8824 -4.4443 -4.4350 -4.3845 -4.3683 -3.2453 -3.0488 -0.5709 -0.5341 3.0445 3.3765 3.4320 3.5404 8.5404 8.7155 9.6820 10.0185 10.4374 10.9865 11.9731 12.1014 k = 0.5000-0.0115 0.6042 ( 2208 PWs) bands (ev): -6.8356 -6.6896 -6.5691 -6.5550 -5.3519 -4.8810 -4.4450 -4.4351 -4.3838 -4.3688 -3.2450 -3.0475 -0.5706 -0.5335 3.0396 3.3726 3.4275 3.5366 8.5582 8.7357 9.8041 10.1153 10.3070 10.8830 11.9484 12.0803 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -6.8358 -6.6894 -6.5691 -6.5550 -5.3524 -4.8805 -4.4452 -4.4351 -4.3835 -4.3690 -3.2449 -3.0471 -0.5705 -0.5333 3.0380 3.3713 3.4260 3.5354 8.5642 8.7425 9.8627 10.1541 10.2457 10.8420 11.9401 12.0732 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -6.8358 -6.6894 -6.5691 -6.5550 -5.3524 -4.8805 -4.4452 -4.4351 -4.3835 -4.3690 -3.2449 -3.0471 -0.5705 -0.5333 3.0380 3.3713 3.4260 3.5354 8.5642 8.7425 9.8627 10.1541 10.2457 10.8420 11.9401 12.0732 k = 0.4931 0.0120 0.6124 ( 2208 PWs) bands (ev): -6.8357 -6.6895 -6.5691 -6.5550 -5.3522 -4.8808 -4.4452 -4.4351 -4.3836 -4.3689 -3.2457 -3.0479 -0.5698 -0.5326 3.0367 3.3709 3.4247 3.5444 8.5593 8.7359 9.8337 10.1357 10.2779 10.8618 11.9455 12.0823 k = 0.4861 0.0241 0.6124 ( 2214 PWs) bands (ev): -6.8354 -6.6897 -6.5693 -6.5550 -5.3516 -4.8818 -4.4451 -4.4352 -4.3839 -4.3686 -3.2477 -3.0503 -0.5678 -0.5308 3.0325 3.3651 3.4286 3.5686 8.5439 8.7145 9.7689 10.0870 10.3555 10.9170 11.9621 12.1063 k = 0.4792 0.0361 0.6124 ( 2213 PWs) bands (ev): -6.8349 -6.6900 -6.5696 -6.5550 -5.3506 -4.8834 -4.4448 -4.4352 -4.3844 -4.3682 -3.2507 -3.0539 -0.5650 -0.5280 3.0252 3.3502 3.4461 3.6027 8.5170 8.6767 9.6967 10.0204 10.4544 10.9975 11.9897 12.1418 k = 0.4722 0.0481 0.6124 ( 2213 PWs) bands (ev): -6.8343 -6.6905 -6.5700 -6.5550 -5.3491 -4.8854 -4.4445 -4.4354 -4.3849 -4.3677 -3.2545 -3.0586 -0.5616 -0.5246 3.0153 3.3303 3.4755 3.6432 8.4780 8.6219 9.6308 9.9473 10.5635 11.0943 12.0276 12.1859 k = 0.4653 0.0601 0.6124 ( 2217 PWs) bands (ev): -6.8336 -6.6910 -6.5705 -6.5549 -5.3474 -4.8880 -4.4441 -4.4355 -4.3855 -4.3671 -3.2589 -3.0640 -0.5577 -0.5207 3.0035 3.3089 3.5136 3.6883 8.4266 8.5514 9.5763 9.8752 10.6785 11.2017 12.0744 12.2367 k = 0.4583 0.0722 0.6124 ( 2221 PWs) bands (ev): -6.8327 -6.6918 -6.5711 -6.5549 -5.3453 -4.8911 -4.4437 -4.4357 -4.3861 -4.3665 -3.2638 -3.0700 -0.5537 -0.5166 2.9905 3.2876 3.5583 3.7364 8.3631 8.4685 9.5338 9.8085 10.7972 11.3162 12.1285 12.2928 k = 0.4514 0.0842 0.6124 ( 2221 PWs) bands (ev): -6.8318 -6.6925 -6.5717 -6.5548 -5.3429 -4.8944 -4.4432 -4.4358 -4.3867 -4.3659 -3.2688 -3.0764 -0.5496 -0.5125 2.9770 3.2671 3.6081 3.7866 8.2885 8.3776 9.5020 9.7493 10.9184 11.4356 12.1887 12.3525 k = 0.4444 0.0962 0.6124 ( 2221 PWs) bands (ev): -6.8307 -6.6934 -6.5724 -6.5547 -5.3404 -4.8980 -4.4426 -4.4360 -4.3873 -4.3652 -3.2739 -3.0829 -0.5456 -0.5083 2.9636 3.2478 3.6616 3.8376 8.2046 8.2832 9.4787 9.6984 11.0411 11.5585 12.2535 12.4146 k = 0.4375 0.1083 0.6124 ( 2213 PWs) bands (ev): -6.8297 -6.6943 -6.5731 -6.5546 -5.3377 -4.9018 -4.4421 -4.4361 -4.3878 -4.3646 -3.2788 -3.0893 -0.5418 -0.5044 2.9507 3.2300 3.7174 3.8885 8.1148 8.1885 9.4617 9.6556 11.1644 11.6838 12.3217 12.4777 k = 0.4306 0.1203 0.6124 ( 2215 PWs) bands (ev): -6.8286 -6.6953 -6.5738 -6.5545 -5.3349 -4.9056 -4.4416 -4.4363 -4.3882 -4.3640 -3.2836 -3.0955 -0.5382 -0.5007 2.9385 3.2138 3.7743 3.9379 8.0231 8.0958 9.4494 9.6202 11.2875 11.8102 12.3922 12.5405 k = 0.4236 0.1323 0.6124 ( 2213 PWs) bands (ev): -6.8275 -6.6963 -6.5744 -6.5544 -5.3322 -4.9093 -4.4411 -4.4364 -4.3886 -4.3635 -3.2880 -3.1014 -0.5350 -0.4973 2.9273 3.1993 3.8309 3.9846 7.9339 8.0065 9.4405 9.5912 11.4091 11.9364 12.4642 12.6017 k = 0.4167 0.1443 0.6124 ( 2222 PWs) bands (ev): -6.8265 -6.6972 -6.5750 -6.5543 -5.3296 -4.9129 -4.4407 -4.4364 -4.3890 -4.3630 -3.2920 -3.1068 -0.5322 -0.4943 2.9174 3.1865 3.8857 4.0274 7.8509 7.9224 9.4340 9.5678 11.5278 12.0606 12.5375 12.6599 k = 0.4097 0.1564 0.6124 ( 2219 PWs) bands (ev): -6.8256 -6.6981 -6.5755 -6.5541 -5.3273 -4.9161 -4.4404 -4.4364 -4.3893 -4.3626 -3.2955 -3.1115 -0.5298 -0.4917 2.9087 3.1757 3.9373 4.0648 7.7770 7.8454 9.4293 9.5492 11.6412 12.1804 12.6124 12.7141 k = 0.4028 0.1684 0.6124 ( 2222 PWs) bands (ev): -6.8248 -6.6988 -6.5760 -6.5541 -5.3252 -4.9190 -4.4401 -4.4364 -4.3895 -4.3623 -3.2985 -3.1155 -0.5278 -0.4896 2.9015 3.1668 3.9840 4.0959 7.7145 7.7776 9.4259 9.5347 11.7464 12.2920 12.6900 12.7638 k = 0.3958 0.1804 0.6124 ( 2224 PWs) bands (ev): -6.8241 -6.6995 -6.5764 -6.5540 -5.3234 -4.9213 -4.4400 -4.4363 -4.3897 -4.3620 -3.3008 -3.1188 -0.5263 -0.4879 2.8959 3.1598 4.0241 4.1195 7.6652 7.7212 9.4236 9.5239 11.8389 12.3906 12.7696 12.8115 k = 0.3889 0.1925 0.6124 ( 2220 PWs) bands (ev): -6.8236 -6.6999 -6.5766 -6.5539 -5.3222 -4.9230 -4.4399 -4.4362 -4.3898 -4.3618 -3.3025 -3.1211 -0.5252 -0.4867 2.8918 3.1548 4.0555 4.1355 7.6301 7.6784 9.4221 9.5164 11.9128 12.4701 12.8325 12.8777 k = 0.3819 0.2045 0.6124 ( 2219 PWs) bands (ev): -6.8233 -6.7002 -6.5768 -6.5539 -5.3214 -4.9241 -4.4398 -4.4361 -4.3898 -4.3617 -3.3035 -3.1225 -0.5245 -0.4860 2.8893 3.1518 4.0761 4.1441 7.6093 7.6514 9.4212 9.5119 11.9612 12.5234 12.8727 12.9627 k = 0.3750 0.2165 0.6124 ( 2219 PWs) bands (ev): -6.8232 -6.7003 -6.5768 -6.5539 -5.3211 -4.9245 -4.4398 -4.4361 -4.3899 -4.3616 -3.3039 -3.1230 -0.5243 -0.4857 2.8885 3.1508 4.0834 4.1467 7.6026 7.6420 9.4209 9.5105 11.9782 12.5426 12.8959 12.9808 k = 0.3750 0.2165 0.6124 ( 2219 PWs) bands (ev): -6.8232 -6.7003 -6.5768 -6.5539 -5.3211 -4.9245 -4.4398 -4.4361 -4.3899 -4.3616 -3.3039 -3.1230 -0.5243 -0.4857 2.8885 3.1508 4.0834 4.1467 7.6026 7.6420 9.4209 9.5105 11.9782 12.5426 12.8959 12.9808 k = 0.3679 0.2124 0.6008 ( 2223 PWs) bands (ev): -6.8240 -6.6983 -6.5773 -6.5535 -5.3283 -4.9210 -4.4406 -4.4402 -4.3880 -4.3623 -3.3166 -3.1302 -0.5084 -0.4687 2.8623 3.1246 4.1200 4.1834 7.6121 7.6490 9.5634 9.6272 11.8887 12.4718 12.8655 12.8732 k = 0.3608 0.2083 0.5893 ( 2215 PWs) bands (ev): -6.8244 -6.6964 -6.5778 -6.5533 -5.3349 -4.9184 -4.4442 -4.4414 -4.3862 -4.3630 -3.3315 -3.1400 -0.4898 -0.4493 2.8417 3.1038 4.1581 4.2218 7.6204 7.6547 9.6984 9.7336 11.8002 12.3932 12.7605 12.8343 k = 0.3538 0.2043 0.5777 ( 2219 PWs) bands (ev): -6.8246 -6.6947 -6.5783 -6.5533 -5.3410 -4.9168 -4.4481 -4.4422 -4.3846 -4.3637 -3.3487 -3.1526 -0.4682 -0.4272 2.8268 3.0884 4.1976 4.2617 7.6274 7.6588 9.8236 9.8285 11.7123 12.3087 12.6480 12.7614 k = 0.3467 0.2002 0.5662 ( 2223 PWs) bands (ev): -6.8245 -6.6932 -6.5788 -6.5534 -5.3466 -4.9160 -4.4519 -4.4430 -4.3831 -4.3645 -3.3683 -3.1681 -0.4433 -0.4021 2.8177 3.0787 4.2385 4.3031 7.6327 7.6611 9.9112 9.9374 11.6244 12.2207 12.5365 12.6518 k = 0.3396 0.1961 0.5546 ( 2223 PWs) bands (ev): -6.8241 -6.6918 -6.5794 -6.5537 -5.3517 -4.9162 -4.4555 -4.4439 -4.3818 -4.3653 -3.3904 -3.1865 -0.4147 -0.3739 2.8144 3.0747 4.2807 4.3460 7.6361 7.6613 9.9815 10.0385 11.5361 12.1309 12.4265 12.5302 k = 0.3325 0.1920 0.5430 ( 2215 PWs) bands (ev): -6.8233 -6.6905 -6.5799 -6.5542 -5.3563 -4.9173 -4.4590 -4.4447 -4.3806 -4.3662 -3.4151 -3.2079 -0.3825 -0.3423 2.8169 3.0765 4.3240 4.3900 7.6375 7.6593 10.0401 10.1260 11.4471 12.0404 12.3182 12.4051 k = 0.3255 0.1879 0.5315 ( 2219 PWs) bands (ev): -6.8223 -6.6894 -6.5804 -6.5549 -5.3606 -4.9193 -4.4624 -4.4455 -4.3797 -4.3671 -3.4423 -3.2323 -0.3462 -0.3072 2.8252 3.0841 4.3684 4.4353 7.6365 7.6547 10.0880 10.2000 11.3575 11.9503 12.2118 12.2794 k = 0.3184 0.1838 0.5199 ( 2217 PWs) bands (ev): -6.8210 -6.6883 -6.5810 -6.5558 -5.3646 -4.9223 -4.4657 -4.4464 -4.3790 -4.3680 -3.4719 -3.2596 -0.3059 -0.2684 2.8392 3.0974 4.4137 4.4816 7.6329 7.6474 10.1267 10.2610 11.2676 11.8609 12.1075 12.1541 k = 0.3113 0.1797 0.5084 ( 2213 PWs) bands (ev): -6.8193 -6.6873 -6.5816 -6.5568 -5.3683 -4.9262 -4.4688 -4.4473 -4.3785 -4.3690 -3.5039 -3.2897 -0.2613 -0.2259 2.8588 3.1164 4.4599 4.5288 7.6266 7.6372 10.1576 10.3103 11.1781 11.7730 12.0054 12.0299 k = 0.3042 0.1757 0.4968 ( 2215 PWs) bands (ev): -6.8174 -6.6864 -6.5821 -6.5581 -5.3717 -4.9311 -4.4718 -4.4481 -4.3783 -4.3700 -3.5380 -3.3224 -0.2125 -0.1794 2.8838 3.1410 4.5068 4.5769 7.6174 7.6240 10.1825 10.3488 11.0899 11.6867 11.9056 11.9072 k = 0.2972 0.1716 0.4853 ( 2225 PWs) bands (ev): -6.8152 -6.6856 -6.5827 -6.5595 -5.3750 -4.9370 -4.4746 -4.4490 -4.3783 -4.3711 -3.5741 -3.3577 -0.1594 -0.1289 2.9140 3.1710 4.5544 4.6256 7.6053 7.6076 10.2028 10.3772 11.0047 11.6024 11.7864 11.8081 k = 0.2901 0.1675 0.4737 ( 2213 PWs) bands (ev): -6.8126 -6.6847 -6.5833 -6.5610 -5.3782 -4.9439 -4.4772 -4.4499 -4.3785 -4.3722 -3.6119 -3.3952 -0.1019 -0.0745 2.9494 3.2062 4.6024 4.6750 7.5880 7.5900 10.2195 10.3953 10.9249 11.5202 11.6678 11.7131 k = 0.2830 0.1634 0.4622 ( 2215 PWs) bands (ev): -6.8098 -6.6839 -6.5839 -6.5627 -5.3814 -4.9520 -4.4798 -4.4508 -4.3789 -4.3733 -3.6512 -3.4347 -0.0401 -0.0161 2.9897 3.2465 4.6509 4.7248 7.5653 7.5717 10.2337 10.4011 10.8544 11.4401 11.5522 11.6205 k = 0.2759 0.1593 0.4506 ( 2219 PWs) bands (ev): -6.8067 -6.6831 -6.5845 -6.5646 -5.3846 -4.9611 -4.4822 -4.4517 -4.3795 -4.3745 -3.6917 -3.4761 0.0258 0.0463 3.0348 3.2918 4.6996 4.7749 7.5394 7.5503 10.2460 10.3909 10.7986 11.3611 11.4409 11.5303 k = 0.2689 0.1552 0.4391 ( 2219 PWs) bands (ev): -6.8033 -6.6823 -6.5852 -6.5665 -5.3879 -4.9715 -4.4845 -4.4525 -4.3804 -4.3758 -3.7330 -3.5189 0.0959 0.1126 3.0844 3.3418 4.7484 4.8253 7.5104 7.5258 10.2565 10.3611 10.7625 11.2792 11.3386 11.4426 k = 0.2618 0.1511 0.4275 ( 2213 PWs) bands (ev): -6.7996 -6.6815 -6.5858 -6.5685 -5.3914 -4.9830 -4.4867 -4.4534 -4.3815 -4.3770 -3.7748 -3.5630 0.1700 0.1828 3.1384 3.3963 4.7973 4.8757 7.4785 7.4985 10.2653 10.3119 10.7468 11.1868 11.2536 11.3573 k = 0.2547 0.1471 0.4160 ( 2217 PWs) bands (ev): -6.7957 -6.6807 -6.5864 -6.5706 -5.3951 -4.9959 -4.4887 -4.4544 -4.3828 -4.3783 -3.8169 -3.6081 0.2480 0.2567 3.1965 3.4551 4.8461 4.9261 7.4439 7.4684 10.2479 10.2719 10.7478 11.0856 11.1848 11.2744 k = 0.2476 0.1430 0.4044 ( 2217 PWs) bands (ev): -6.7915 -6.6799 -6.5871 -6.5728 -5.3991 -5.0101 -4.4907 -4.4553 -4.3842 -4.3797 -3.8588 -3.6539 0.3298 0.3344 3.2586 3.5181 4.8947 4.9763 7.4067 7.4357 10.1748 10.2759 10.7602 10.9826 11.1262 11.1940 k = 0.2406 0.1389 0.3928 ( 2217 PWs) bands (ev): -6.7870 -6.6790 -6.5878 -6.5750 -5.4034 -5.0257 -4.4925 -4.4562 -4.3858 -4.3811 -3.9004 -3.7001 0.4153 0.4157 3.3245 3.5849 4.9430 5.0262 7.3671 7.4007 10.0968 10.2764 10.7800 10.8806 11.0756 11.1160 k = 0.2335 0.1348 0.3813 ( 2217 PWs) bands (ev): -6.7823 -6.6780 -6.5884 -6.5773 -5.4081 -5.0427 -4.4943 -4.4572 -4.3876 -4.3826 -3.9412 -3.7465 0.5004 0.5042 3.3939 3.6554 4.9907 5.0757 7.3253 7.3635 10.0167 10.2724 10.7807 10.8045 11.0329 11.0405 k = 0.2264 0.1307 0.3697 ( 2209 PWs) bands (ev): -6.7773 -6.6770 -6.5891 -6.5795 -5.4133 -5.0612 -4.4960 -4.4582 -4.3895 -4.3840 -3.9810 -3.7927 0.5885 0.5964 3.4666 3.7294 5.0379 5.1246 7.2817 7.3243 9.9362 10.2632 10.6831 10.8317 10.9676 10.9982 k = 0.2193 0.1266 0.3582 ( 2209 PWs) bands (ev): -6.7721 -6.6759 -6.5898 -6.5818 -5.4191 -5.0813 -4.4977 -4.4593 -4.3915 -4.3856 -4.0196 -3.8385 0.6799 0.6917 3.5425 3.8066 5.0843 5.1729 7.2363 7.2834 9.8562 10.2482 10.5882 10.8584 10.8993 10.9714 k = 0.2123 0.1226 0.3466 ( 2211 PWs) bands (ev): -6.7666 -6.6748 -6.5905 -6.5841 -5.4254 -5.1028 -4.4993 -4.4604 -4.3936 -4.3872 -4.0567 -3.8838 0.7744 0.7901 3.6213 3.8867 5.1299 5.2203 7.1895 7.2409 9.7776 10.2270 10.4964 10.8250 10.8939 10.9520 k = 0.2052 0.1185 0.3351 ( 2207 PWs) bands (ev): -6.7609 -6.6736 -6.5912 -6.5863 -5.4323 -5.1257 -4.5008 -4.4616 -4.3958 -4.3888 -4.0921 -3.9281 0.8718 0.8912 3.7027 3.9695 5.1746 5.2669 7.1414 7.1972 9.7008 10.1996 10.4081 10.7599 10.9220 10.9389 k = 0.1981 0.1144 0.3235 ( 2203 PWs) bands (ev): -6.7550 -6.6722 -6.5919 -6.5885 -5.4399 -5.1501 -4.5024 -4.4629 -4.3980 -4.3904 -4.1257 -3.9714 0.9721 0.9950 3.7866 4.0548 5.2182 5.3124 7.0922 7.1524 9.6262 10.1658 10.3244 10.6963 10.9305 10.9493 k = 0.1910 0.1103 0.3120 ( 2211 PWs) bands (ev): -6.7490 -6.6708 -6.5926 -6.5906 -5.4482 -5.1759 -4.5039 -4.4642 -4.4004 -4.3921 -4.1574 -4.0134 1.0751 1.1012 3.8727 4.1422 5.2607 5.3569 7.0421 7.1066 9.5542 10.1243 10.2475 10.6349 10.9250 10.9740 k = 0.1840 0.1062 0.3004 ( 2211 PWs) bands (ev): -6.7427 -6.6693 -6.5933 -6.5927 -5.4573 -5.2029 -4.5055 -4.4658 -4.4027 -4.3938 -4.1871 -4.0539 1.1806 1.2096 3.9607 4.2314 5.3019 5.4001 6.9913 7.0600 9.4850 10.0726 10.1811 10.5758 10.9205 10.9949 k = 0.1769 0.1021 0.2889 ( 2207 PWs) bands (ev): -6.7363 -6.6677 -6.5947 -6.5940 -5.4670 -5.2309 -4.5071 -4.4675 -4.4050 -4.3955 -4.2147 -4.0928 1.2884 1.3201 4.0503 4.3222 5.3418 5.4420 6.9401 7.0129 9.4187 10.0098 10.1271 10.5191 10.9154 11.0107 k = 0.1698 0.0980 0.2773 ( 2207 PWs) bands (ev): -6.7297 -6.6660 -6.5966 -6.5948 -5.4776 -5.2600 -4.5088 -4.4693 -4.4074 -4.3972 -4.2402 -4.1297 1.3984 1.4324 4.1413 4.4142 5.3803 5.4826 6.8884 6.9652 9.3556 9.9394 10.0827 10.4649 10.9080 11.0203 k = 0.1627 0.0940 0.2657 ( 2209 PWs) bands (ev): -6.7230 -6.6642 -6.5984 -6.5955 -5.4889 -5.2898 -4.5106 -4.4715 -4.4097 -4.3989 -4.2637 -4.1647 1.5104 1.5463 4.2334 4.5069 5.4173 5.5217 6.8365 6.9172 9.2958 9.8658 10.0442 10.4131 10.8969 11.0227 k = 0.1557 0.0899 0.2542 ( 2207 PWs) bands (ev): -6.7162 -6.6622 -6.6002 -6.5962 -5.5009 -5.3201 -4.5124 -4.4739 -4.4119 -4.4007 -4.2852 -4.1976 1.6242 1.6616 4.3262 4.6002 5.4528 5.5593 6.7844 6.8688 9.2394 9.7912 10.0099 10.3638 10.8811 11.0169 k = 0.1486 0.0858 0.2426 ( 2207 PWs) bands (ev): -6.7093 -6.6602 -6.6018 -6.5970 -5.5137 -5.3508 -4.5145 -4.4767 -4.4141 -4.4024 -4.3047 -4.2281 1.7395 1.7780 4.4194 4.6933 5.4867 5.5955 6.7325 6.8202 9.1866 9.7169 9.9792 10.3172 10.8598 11.0024 k = 0.1415 0.0817 0.2311 ( 2211 PWs) bands (ev): -6.7024 -6.6580 -6.6033 -6.5977 -5.5271 -5.3817 -4.5167 -4.4799 -4.4163 -4.4041 -4.3223 -4.2563 1.8561 1.8952 4.5126 4.7860 5.5190 5.6300 6.6806 6.7715 9.1373 9.6432 9.9520 10.2732 10.8328 10.9787 k = 0.1344 0.0776 0.2195 ( 2201 PWs) bands (ev): -6.6954 -6.6557 -6.6047 -6.5985 -5.5411 -5.4125 -4.5191 -4.4836 -4.4183 -4.4058 -4.3381 -4.2820 1.9737 2.0131 4.6053 4.8777 5.5497 5.6630 6.6291 6.7226 9.0916 9.5702 9.9286 10.2321 10.7999 10.9461 k = 0.1274 0.0735 0.2080 ( 2201 PWs) bands (ev): -6.6884 -6.6533 -6.6060 -6.5993 -5.5556 -5.4430 -4.5217 -4.4878 -4.4202 -4.4075 -4.3522 -4.3051 2.0921 2.1312 4.6972 4.9678 5.5790 5.6945 6.5779 6.6736 9.0496 9.4981 9.9092 10.1939 10.7616 10.9049 k = 0.1203 0.0694 0.1964 ( 2201 PWs) bands (ev): -6.6815 -6.6508 -6.6072 -6.6000 -5.5706 -5.4730 -4.5246 -4.4926 -4.4220 -4.4092 -4.3647 -4.3256 2.2108 2.2493 4.7878 5.0555 5.6067 5.7244 6.5274 6.6246 9.0110 9.4269 9.8940 10.1588 10.7185 10.8560 k = 0.1132 0.0654 0.1849 ( 2193 PWs) bands (ev): -6.6746 -6.6482 -6.6083 -6.6008 -5.5858 -5.5023 -4.5276 -4.4981 -4.4236 -4.4109 -4.3756 -4.3435 2.3297 2.3669 4.8765 5.1402 5.6332 5.7528 6.4776 6.5756 8.9758 9.3568 9.8831 10.1270 10.6714 10.8006 k = 0.1061 0.0613 0.1733 ( 2189 PWs) bands (ev): -6.6679 -6.6455 -6.6092 -6.6015 -5.6013 -5.5307 -4.5309 -4.5042 -4.4252 -4.4125 -4.3852 -4.3589 2.4481 2.4837 4.9628 5.2209 5.6587 5.7798 6.4288 6.5266 8.9437 9.2878 9.8769 10.0988 10.6216 10.7402 k = 0.0991 0.0572 0.1618 ( 2185 PWs) bands (ev): -6.6614 -6.6427 -6.6100 -6.6023 -5.6169 -5.5581 -4.5344 -4.5108 -4.4266 -4.4141 -4.3934 -4.3719 2.5657 2.5992 5.0461 5.2966 5.6837 5.8054 6.3812 6.4777 8.9146 9.2202 9.8753 10.0743 10.5699 10.6763 k = 0.0920 0.0531 0.1502 ( 2189 PWs) bands (ev): -6.6550 -6.6398 -6.6108 -6.6031 -5.6323 -5.5842 -4.5380 -4.5177 -4.4278 -4.4156 -4.4004 -4.3827 2.6820 2.7129 5.1256 5.3658 5.7087 5.8297 6.3351 6.4290 8.8880 9.1544 9.8785 10.0539 10.5177 10.6107 k = 0.0849 0.0490 0.1387 ( 2179 PWs) bands (ev): -6.6490 -6.6369 -6.6114 -6.6038 -5.6476 -5.6089 -4.5417 -4.5247 -4.4289 -4.4171 -4.4064 -4.3916 2.7962 2.8243 5.2008 5.4270 5.7348 5.8528 6.2909 6.3808 8.8637 9.0906 9.8863 10.0378 10.4658 10.5449 k = 0.0778 0.0449 0.1271 ( 2179 PWs) bands (ev): -6.6432 -6.6340 -6.6119 -6.6046 -5.6625 -5.6321 -4.5454 -4.5317 -4.4298 -4.4186 -4.4114 -4.3990 2.9078 2.9327 5.2708 5.4785 5.7629 5.8748 6.2490 6.3333 8.8410 9.0293 9.8986 10.0264 10.4154 10.4805 k = 0.0708 0.0409 0.1155 ( 2191 PWs) bands (ev): -6.6378 -6.6311 -6.6123 -6.6053 -5.6769 -5.6536 -4.5492 -4.5384 -4.4306 -4.4200 -4.4156 -4.4050 3.0160 3.0374 5.3348 5.5190 5.7938 5.8959 6.2099 6.2868 8.8196 8.9712 9.9151 10.0198 10.3672 10.4189 k = 0.0637 0.0368 0.1040 ( 2187 PWs) bands (ev): -6.6328 -6.6282 -6.6126 -6.6061 -5.6906 -5.6733 -4.5528 -4.5447 -4.4311 -4.4214 -4.4191 -4.4100 3.1198 3.1376 5.3920 5.5482 5.8272 5.9161 6.1741 6.2421 8.7991 8.9167 9.9354 10.0181 10.3219 10.3613 k = 0.0566 0.0327 0.0924 ( 2187 PWs) bands (ev): -6.6282 -6.6254 -6.6128 -6.6068 -5.7035 -5.6911 -4.5563 -4.5504 -4.4316 -4.4227 -4.4219 -4.4140 3.2181 3.2324 5.4415 5.5670 5.8621 5.9355 6.1420 6.1997 8.7792 8.8665 9.9586 10.0213 10.2801 10.3087 k = 0.0495 0.0286 0.0809 ( 2191 PWs) bands (ev): -6.6242 -6.6227 -6.6129 -6.6075 -5.7153 -5.7070 -4.5595 -4.5555 -4.4318 -4.4242 -4.4239 -4.4174 3.3099 3.3206 5.4827 5.5771 5.8966 5.9542 6.1140 6.1605 8.7598 8.8212 9.9840 10.0291 10.2423 10.2617 k = 0.0425 0.0245 0.0693 ( 2187 PWs) bands (ev): -6.6207 -6.6202 -6.6129 -6.6081 -5.7261 -5.7207 -4.5625 -4.5599 -4.4319 -4.4260 -4.4250 -4.4202 3.3937 3.4013 5.5151 5.5807 5.9291 5.9719 6.0903 6.1254 8.7411 8.7814 10.0105 10.0407 10.2088 10.2210 k = 0.0354 0.0204 0.0578 ( 2191 PWs) bands (ev): -6.6179 -6.6177 -6.6128 -6.6088 -5.7355 -5.7324 -4.5651 -4.5636 -4.4319 -4.4274 -4.4261 -4.4225 3.4682 3.4731 5.5387 5.5798 5.9581 5.9883 6.0709 6.0955 8.7233 8.7475 10.0366 10.0550 10.1798 10.1867 k = 0.0283 0.0163 0.0462 ( 2191 PWs) bands (ev): -6.6158 -6.6153 -6.6127 -6.6094 -5.7435 -5.7419 -4.5674 -4.5666 -4.4317 -4.4284 -4.4271 -4.4244 3.5318 3.5346 5.5540 5.5764 5.9828 6.0029 6.0555 6.0713 8.7071 8.7198 10.0610 10.0708 10.1557 10.1589 k = 0.0212 0.0123 0.0347 ( 2197 PWs) bands (ev): -6.6142 -6.6135 -6.6125 -6.6100 -5.7499 -5.7493 -4.5692 -4.5689 -4.4314 -4.4291 -4.4279 -4.4261 3.5832 3.5844 5.5623 5.5722 6.0025 6.0150 6.0440 6.0530 8.6930 8.6985 10.0819 10.0861 10.1366 10.1376 k = 0.0142 0.0082 0.0231 ( 2213 PWs) bands (ev): -6.6129 -6.6123 -6.6122 -6.6105 -5.7547 -5.7545 -4.5706 -4.5705 -4.4309 -4.4295 -4.4286 -4.4274 3.6209 3.6213 5.5656 5.5687 6.0170 6.0241 6.0359 6.0405 8.6820 8.6836 10.0979 10.0991 10.1227 10.1227 k = 0.0071 0.0041 0.0116 ( 2229 PWs) bands (ev): -6.6120 -6.6118 -6.6117 -6.6111 -5.7576 -5.7576 -4.5715 -4.5715 -4.4303 -4.4296 -4.4292 -4.4286 3.6439 3.6439 5.5662 5.5666 6.0262 6.0293 6.0314 6.0332 8.6748 8.6750 10.1079 10.1079 10.1140 10.1142 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -6.6115 -6.6115 -6.6115 -6.6115 -5.7586 -5.7586 -4.5718 -4.5718 -4.4295 -4.4295 -4.4295 -4.4295 3.6516 3.6516 5.5660 5.5660 6.0303 6.0303 6.0303 6.0303 8.6722 8.6722 10.1112 10.1112 10.1112 10.1112 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -6.6115 -6.6115 -6.6115 -6.6115 -5.7586 -5.7586 -4.5718 -4.5718 -4.4295 -4.4295 -4.4295 -4.4295 3.6516 3.6516 5.5660 5.5660 6.0303 6.0303 6.0303 6.0303 8.6722 8.6722 10.1112 10.1112 10.1112 10.1112 k = 0.0116 0.0067 0.0047 ( 2229 PWs) bands (ev): -6.6120 -6.6118 -6.6118 -6.6110 -5.7576 -5.7576 -4.5715 -4.5715 -4.4303 -4.4294 -4.4294 -4.4285 3.6438 3.6438 5.5664 5.5664 6.0268 6.0306 6.0313 6.0313 8.6749 8.6749 10.1085 10.1085 10.1133 10.1136 k = 0.0233 0.0134 0.0095 ( 2208 PWs) bands (ev): -6.6125 -6.6125 -6.6124 -6.6105 -5.7545 -5.7545 -4.5705 -4.5705 -4.4309 -4.4290 -4.4290 -4.4274 3.6206 3.6206 5.5673 5.5673 6.0202 6.0279 6.0345 6.0345 8.6830 8.6830 10.1008 10.1008 10.1200 10.1207 k = 0.0349 0.0201 0.0142 ( 2199 PWs) bands (ev): -6.6137 -6.6137 -6.6128 -6.6099 -5.7495 -5.7495 -4.5690 -4.5690 -4.4314 -4.4284 -4.4284 -4.4261 3.5828 3.5828 5.5681 5.5681 6.0107 6.0221 6.0400 6.0400 8.6965 8.6965 10.0891 10.0891 10.1311 10.1322 k = 0.0465 0.0269 0.0190 ( 2196 PWs) bands (ev): -6.6154 -6.6154 -6.6132 -6.6094 -5.7425 -5.7425 -4.5670 -4.5670 -4.4317 -4.4276 -4.4276 -4.4247 3.5313 3.5313 5.5675 5.5675 5.9982 6.0133 6.0479 6.0479 8.7152 8.7152 10.0750 10.0750 10.1465 10.1480 k = 0.0581 0.0336 0.0237 ( 2181 PWs) bands (ev): -6.6175 -6.6175 -6.6135 -6.6088 -5.7336 -5.7336 -4.5643 -4.5643 -4.4318 -4.4264 -4.4264 -4.4231 3.4674 3.4675 5.5647 5.5647 5.9830 6.0016 6.0581 6.0581 8.7392 8.7392 10.0600 10.0601 10.1659 10.1680 k = 0.0698 0.0403 0.0285 ( 2181 PWs) bands (ev): -6.6200 -6.6200 -6.6138 -6.6082 -5.7230 -5.7230 -4.5611 -4.5611 -4.4318 -4.4248 -4.4248 -4.4214 3.3926 3.3926 5.5586 5.5586 5.9652 5.9871 6.0703 6.0703 8.7683 8.7683 10.0461 10.0461 10.1891 10.1919 k = 0.0814 0.0470 0.0332 ( 2181 PWs) bands (ev): -6.6229 -6.6229 -6.6141 -6.6076 -5.7106 -5.7106 -4.5574 -4.5574 -4.4316 -4.4228 -4.4228 -4.4196 3.3080 3.3080 5.5487 5.5487 5.9450 5.9701 6.0840 6.0840 8.8025 8.8025 10.0346 10.0346 10.2157 10.2193 k = 0.0930 0.0537 0.0380 ( 2187 PWs) bands (ev): -6.6261 -6.6261 -6.6143 -6.6070 -5.6966 -5.6966 -4.5533 -4.5533 -4.4312 -4.4202 -4.4202 -4.4177 3.2150 3.2150 5.5349 5.5349 5.9225 5.9507 6.0983 6.0983 8.8417 8.8417 10.0270 10.0270 10.2454 10.2498 k = 0.1047 0.0604 0.0427 ( 2187 PWs) bands (ev): -6.6296 -6.6296 -6.6145 -6.6064 -5.6811 -5.6811 -4.5488 -4.5488 -4.4306 -4.4169 -4.4169 -4.4157 3.1148 3.1148 5.5173 5.5173 5.8981 5.9290 6.1125 6.1125 8.8859 8.8859 10.0242 10.0242 10.2777 10.2832 k = 0.1163 0.0671 0.0475 ( 2193 PWs) bands (ev): -6.6334 -6.6334 -6.6146 -6.6058 -5.6643 -5.6643 -4.5440 -4.5440 -4.4299 -4.4136 -4.4128 -4.4128 3.0084 3.0084 5.4961 5.4961 5.8719 5.9054 6.1255 6.1255 8.9348 8.9348 10.0271 10.0271 10.3123 10.3189 k = 0.1279 0.0738 0.0522 ( 2193 PWs) bands (ev): -6.6373 -6.6373 -6.6147 -6.6052 -5.6462 -5.6462 -4.5391 -4.5391 -4.4290 -4.4114 -4.4077 -4.4077 2.8969 2.8969 5.4718 5.4718 5.8442 5.8799 6.1365 6.1365 8.9883 8.9883 10.0361 10.0361 10.3487 10.3565 k = 0.1395 0.0806 0.0570 ( 2193 PWs) bands (ev): -6.6414 -6.6414 -6.6148 -6.6046 -5.6270 -5.6270 -4.5341 -4.5341 -4.4279 -4.4091 -4.4014 -4.4014 2.7810 2.7810 5.4449 5.4449 5.8152 5.8530 6.1451 6.1451 9.0462 9.0462 10.0516 10.0516 10.3863 10.3954 k = 0.1512 0.0873 0.0617 ( 2181 PWs) bands (ev): -6.6456 -6.6456 -6.6148 -6.6040 -5.6070 -5.6070 -4.5292 -4.5292 -4.4267 -4.4068 -4.3936 -4.3936 2.6614 2.6614 5.4158 5.4158 5.7851 5.8246 6.1506 6.1506 9.1081 9.1081 10.0738 10.0738 10.4247 10.4351 k = 0.1628 0.0940 0.0665 ( 2187 PWs) bands (ev): -6.6499 -6.6499 -6.6148 -6.6035 -5.5861 -5.5861 -4.5245 -4.5245 -4.4253 -4.4044 -4.3842 -4.3842 2.5390 2.5390 5.3850 5.3850 5.7541 5.7952 6.1529 6.1529 9.1735 9.1735 10.1026 10.1026 10.4633 10.4751 k = 0.1744 0.1007 0.0712 ( 2196 PWs) bands (ev): -6.6543 -6.6543 -6.6147 -6.6029 -5.5647 -5.5647 -4.5202 -4.5202 -4.4238 -4.4020 -4.3730 -4.3730 2.4142 2.4142 5.3528 5.3528 5.7225 5.7649 6.1519 6.1519 9.2418 9.2418 10.1382 10.1382 10.5018 10.5149 k = 0.1860 0.1074 0.0760 ( 2196 PWs) bands (ev): -6.6587 -6.6587 -6.6146 -6.6024 -5.5429 -5.5429 -4.5163 -4.5163 -4.4222 -4.3996 -4.3597 -4.3597 2.2876 2.2876 5.3197 5.3197 5.6905 5.7339 6.1477 6.1477 9.3122 9.3122 10.1806 10.1806 10.5395 10.5538 k = 0.1977 0.1141 0.0807 ( 2202 PWs) bands (ev): -6.6631 -6.6631 -6.6144 -6.6019 -5.5208 -5.5208 -4.5130 -4.5130 -4.4204 -4.3971 -4.3443 -4.3443 2.1598 2.1598 5.2858 5.2858 5.6582 5.7024 6.1405 6.1405 9.3839 9.3839 10.2300 10.2300 10.5760 10.5915 k = 0.2093 0.1208 0.0854 ( 2202 PWs) bands (ev): -6.6675 -6.6675 -6.6142 -6.6014 -5.4986 -5.4986 -4.5101 -4.5101 -4.4185 -4.3947 -4.3267 -4.3267 2.0312 2.0312 5.2516 5.2516 5.6258 5.6706 6.1305 6.1305 9.4556 9.4556 10.2864 10.2864 10.6109 10.6275 k = 0.2209 0.1276 0.0902 ( 2208 PWs) bands (ev): -6.6718 -6.6718 -6.6140 -6.6010 -5.4765 -5.4765 -4.5077 -4.5077 -4.4165 -4.3923 -4.3068 -4.3068 1.9022 1.9022 5.2172 5.2172 5.5936 5.6387 6.1181 6.1181 9.5264 9.5264 10.3502 10.3502 10.6439 10.6613 k = 0.2326 0.1343 0.0949 ( 2202 PWs) bands (ev): -6.6760 -6.6760 -6.6137 -6.6006 -5.4546 -5.4546 -4.5057 -4.5057 -4.4143 -4.3899 -4.2846 -4.2846 1.7733 1.7733 5.1830 5.1830 5.5617 5.6068 6.1037 6.1037 9.5950 9.5950 10.4215 10.4215 10.6745 10.6926 k = 0.2442 0.1410 0.0997 ( 2202 PWs) bands (ev): -6.6802 -6.6802 -6.6134 -6.6002 -5.4332 -5.4332 -4.5041 -4.5041 -4.4121 -4.3875 -4.2603 -4.2603 1.6449 1.6449 5.1490 5.1490 5.5302 5.5752 6.0876 6.0876 9.6604 9.6604 10.5004 10.5004 10.7025 10.7211 k = 0.2558 0.1477 0.1044 ( 2202 PWs) bands (ev): -6.6842 -6.6842 -6.6131 -6.5999 -5.4122 -5.4122 -4.5029 -4.5029 -4.4098 -4.3852 -4.2338 -4.2338 1.5174 1.5174 5.1156 5.1156 5.4994 5.5439 6.0701 6.0701 9.7218 9.7218 10.5869 10.5869 10.7278 10.7466 k = 0.2674 0.1544 0.1092 ( 2202 PWs) bands (ev): -6.6882 -6.6882 -6.6127 -6.5996 -5.3920 -5.3920 -4.5019 -4.5019 -4.4075 -4.3829 -4.2053 -4.2053 1.3911 1.3911 5.0828 5.0828 5.4692 5.5131 6.0517 6.0517 9.7786 9.7786 10.6806 10.6806 10.7502 10.7690 k = 0.2791 0.1611 0.1139 ( 2196 PWs) bands (ev): -6.6920 -6.6920 -6.6123 -6.5993 -5.3725 -5.3725 -4.5012 -4.5012 -4.4050 -4.3807 -4.1748 -4.1748 1.2665 1.2665 5.0508 5.0508 5.4399 5.4830 6.0326 6.0326 9.8303 9.8303 10.7697 10.7812 10.7812 10.7883 k = 0.2907 0.1678 0.1187 ( 2199 PWs) bands (ev): -6.6956 -6.6956 -6.6119 -6.5991 -5.3539 -5.3539 -4.5006 -4.5006 -4.4026 -4.3787 -4.1424 -4.1424 1.1439 1.1439 5.0198 5.0198 5.4116 5.4537 6.0131 6.0131 9.8771 9.8771 10.7863 10.8045 10.8877 10.8877 k = 0.3023 0.1745 0.1234 ( 2208 PWs) bands (ev): -6.6992 -6.6992 -6.6115 -6.5990 -5.3363 -5.3363 -4.5002 -4.5002 -4.4001 -4.3767 -4.1085 -4.1084 1.0238 1.0238 4.9899 4.9899 5.3843 5.4252 5.9936 5.9936 9.9189 9.9189 10.8001 10.8176 10.9993 10.9993 k = 0.3140 0.1813 0.1282 ( 2202 PWs) bands (ev): -6.7025 -6.7025 -6.6110 -6.5988 -5.3196 -5.3196 -4.5000 -4.5000 -4.3976 -4.3748 -4.0730 -4.0730 0.9065 0.9065 4.9612 4.9612 5.3583 5.3978 5.9742 5.9742 9.9561 9.9561 10.8113 10.8280 11.1149 11.1149 k = 0.3256 0.1880 0.1329 ( 2205 PWs) bands (ev): -6.7057 -6.7057 -6.6105 -6.5987 -5.3040 -5.3040 -4.4998 -4.4998 -4.3951 -4.3731 -4.0364 -4.0364 0.7924 0.7924 4.9337 4.9337 5.3335 5.3714 5.9551 5.9551 9.9888 9.9888 10.8200 10.8359 11.2334 11.2334 k = 0.3372 0.1947 0.1377 ( 2205 PWs) bands (ev): -6.7087 -6.7087 -6.6100 -6.5987 -5.2895 -5.2895 -4.4997 -4.4997 -4.3926 -4.3714 -3.9989 -3.9989 0.6820 0.6820 4.9076 4.9076 5.3100 5.3462 5.9367 5.9367 10.0175 10.0175 10.8266 10.8414 11.3534 11.3534 k = 0.3488 0.2014 0.1424 ( 2205 PWs) bands (ev): -6.7116 -6.7116 -6.6094 -6.5987 -5.2761 -5.2761 -4.4997 -4.4997 -4.3901 -4.3700 -3.9609 -3.9609 0.5758 0.5758 4.8830 4.8830 5.2880 5.3223 5.9189 5.9189 10.0425 10.0425 10.8312 10.8450 11.4735 11.4735 k = 0.3605 0.2081 0.1472 ( 2211 PWs) bands (ev): -6.7143 -6.7143 -6.6089 -6.5987 -5.2638 -5.2638 -4.4997 -4.4997 -4.3877 -4.3686 -3.9227 -3.9227 0.4741 0.4742 4.8600 4.8600 5.2675 5.2997 5.9019 5.9019 10.0641 10.0641 10.8342 10.8468 11.5924 11.5924 k = 0.3721 0.2148 0.1519 ( 2211 PWs) bands (ev): -6.7167 -6.7167 -6.6083 -6.5988 -5.2526 -5.2526 -4.4998 -4.4998 -4.3853 -4.3675 -3.8847 -3.8847 0.3776 0.3776 4.8385 4.8385 5.2485 5.2785 5.8860 5.8860 10.0828 10.0828 10.8358 10.8472 11.7083 11.7083 k = 0.3837 0.2215 0.1567 ( 2208 PWs) bands (ev): -6.7190 -6.7190 -6.6077 -6.5990 -5.2425 -5.2425 -4.4998 -4.4998 -4.3830 -4.3664 -3.8474 -3.8474 0.2867 0.2867 4.8187 4.8187 5.2311 5.2589 5.8712 5.8712 10.0987 10.0987 10.8363 10.8465 11.8195 11.8195 k = 0.3953 0.2283 0.1614 ( 2214 PWs) bands (ev): -6.7210 -6.7210 -6.6072 -6.5991 -5.2334 -5.2334 -4.4999 -4.4999 -4.3808 -4.3656 -3.8113 -3.8113 0.2020 0.2020 4.8007 4.8007 5.2154 5.2407 5.8575 5.8575 10.1122 10.1122 10.8359 10.8450 11.9242 11.9242 k = 0.4070 0.2350 0.1661 ( 2214 PWs) bands (ev): -6.7229 -6.7229 -6.6066 -6.5993 -5.2253 -5.2253 -4.5000 -4.5000 -4.3787 -4.3650 -3.7770 -3.7770 0.1240 0.1241 4.7844 4.7844 5.2014 5.2242 5.8451 5.8451 10.1236 10.1236 10.8349 10.8429 12.0205 12.0205 k = 0.4186 0.2417 0.1709 ( 2207 PWs) bands (ev): -6.7245 -6.7245 -6.6060 -6.5996 -5.2183 -5.2183 -4.5001 -4.5001 -4.3766 -4.3645 -3.7448 -3.7448 0.0534 0.0534 4.7699 4.7699 5.1892 5.2093 5.8340 5.8340 10.1330 10.1330 10.8336 10.8405 12.1069 12.1069 k = 0.4302 0.2484 0.1756 ( 2207 PWs) bands (ev): -6.7259 -6.7259 -6.6055 -6.5999 -5.2123 -5.2123 -4.5002 -4.5002 -4.3747 -4.3642 -3.7155 -3.7155 -0.0093 -0.0093 4.7573 4.7573 5.1787 5.1961 5.8243 5.8243 10.1407 10.1407 10.8320 10.8379 12.1820 12.1820 k = 0.4419 0.2551 0.1804 ( 2213 PWs) bands (ev): -6.7272 -6.7272 -6.6049 -6.6002 -5.2072 -5.2072 -4.5003 -4.5003 -4.3729 -4.3641 -3.6896 -3.6896 -0.0636 -0.0636 4.7466 4.7466 5.1701 5.1847 5.8160 5.8160 10.1470 10.1470 10.8305 10.8353 12.2450 12.2450 k = 0.4535 0.2618 0.1851 ( 2219 PWs) bands (ev): -6.7282 -6.7282 -6.6044 -6.6006 -5.2031 -5.2031 -4.5004 -4.5004 -4.3713 -4.3642 -3.6675 -3.6675 -0.1088 -0.1088 4.7378 4.7378 5.1632 5.1750 5.8091 5.8091 10.1519 10.1519 10.8291 10.8329 12.2956 12.2956 k = 0.4651 0.2685 0.1899 ( 2219 PWs) bands (ev): -6.7290 -6.7290 -6.6038 -6.6009 -5.1999 -5.1999 -4.5005 -4.5005 -4.3698 -4.3644 -3.6498 -3.6498 -0.1446 -0.1446 4.7309 4.7309 5.1582 5.1671 5.8038 5.8038 10.1555 10.1555 10.8280 10.8308 12.3341 12.3341 k = 0.4767 0.2752 0.1946 ( 2219 PWs) bands (ev): -6.7295 -6.7295 -6.6033 -6.6014 -5.1977 -5.1977 -4.5005 -4.5005 -4.3685 -4.3649 -3.6369 -3.6369 -0.1704 -0.1704 4.7260 4.7260 5.1551 5.1610 5.8000 5.8000 10.1581 10.1581 10.8273 10.8292 12.3610 12.3610 k = 0.4884 0.2820 0.1994 ( 2213 PWs) bands (ev): -6.7298 -6.7298 -6.6027 -6.6018 -5.1963 -5.1963 -4.5005 -4.5005 -4.3673 -4.3655 -3.6290 -3.6290 -0.1861 -0.1861 4.7230 4.7230 5.1538 5.1567 5.7977 5.7977 10.1596 10.1596 10.8270 10.8279 12.3768 12.3768 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -6.7299 -6.7299 -6.6022 -6.6022 -5.1958 -5.1958 -4.5005 -4.5005 -4.3663 -4.3663 -3.6263 -3.6263 -0.1913 -0.1913 4.7221 4.7221 5.1543 5.1543 5.7969 5.7969 10.1601 10.1601 10.8272 10.8272 12.3820 12.3820 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -6.7299 -6.7299 -6.6022 -6.6022 -5.1958 -5.1958 -4.5005 -4.5005 -4.3663 -4.3663 -3.6263 -3.6263 -0.1913 -0.1913 4.7221 4.7221 5.1543 5.1543 5.7969 5.7969 10.1601 10.1601 10.8272 10.8272 12.3820 12.3820 k = 0.5040 0.2770 0.2107 ( 2207 PWs) bands (ev): -6.7350 -6.7250 -6.6021 -6.6021 -5.2100 -5.1813 -4.5017 -4.4991 -4.3663 -4.3663 -3.6328 -3.6186 -0.1921 -0.1906 4.6880 4.7383 5.1392 5.1415 5.7979 5.8395 10.1560 10.1641 10.8257 10.8258 12.3668 12.3979 k = 0.5081 0.2654 0.2173 ( 2213 PWs) bands (ev): -6.7401 -6.7203 -6.6019 -6.6018 -5.2238 -5.1664 -4.5026 -4.4975 -4.3664 -4.3664 -3.6381 -3.6097 -0.1930 -0.1900 4.6361 4.7365 5.0970 5.1115 5.8417 5.9149 10.1517 10.1680 10.8214 10.8224 12.3525 12.4136 k = 0.5121 0.2538 0.2239 ( 2213 PWs) bands (ev): -6.7453 -6.7158 -6.6014 -6.6012 -5.2371 -5.1513 -4.5032 -4.4956 -4.3666 -4.3666 -3.6421 -3.5997 -0.1939 -0.1894 4.5675 4.7151 5.0407 5.0758 5.9172 6.0104 10.1464 10.1711 10.8153 10.8188 12.3384 12.4275 k = 0.5161 0.2421 0.2305 ( 2217 PWs) bands (ev): -6.7505 -6.7116 -6.6008 -6.6003 -5.2498 -5.1361 -4.5035 -4.4936 -4.3669 -4.3668 -3.6448 -3.5885 -0.1951 -0.1890 4.4852 4.6718 4.9845 5.0401 6.0125 6.1173 10.1393 10.1725 10.8096 10.8171 12.3236 12.4378 k = 0.5202 0.2305 0.2370 ( 2213 PWs) bands (ev): -6.7556 -6.7077 -6.6000 -6.5991 -5.2619 -5.1209 -4.5034 -4.4913 -4.3672 -4.3670 -3.6461 -3.5764 -0.1964 -0.1889 4.3927 4.6067 4.9363 5.0060 6.1195 6.2304 10.1296 10.1709 10.8067 10.8199 12.3068 12.4430 k = 0.5242 0.2188 0.2436 ( 2213 PWs) bands (ev): -6.7607 -6.7042 -6.5992 -6.5976 -5.2733 -5.1057 -4.5031 -4.4889 -4.3675 -4.3672 -3.6460 -3.5632 -0.1980 -0.1890 4.2936 4.5243 4.8966 4.9733 6.2331 6.3463 10.1165 10.1652 10.8091 10.8293 12.2868 12.4419 k = 0.5282 0.2072 0.2502 ( 2209 PWs) bands (ev): -6.7657 -6.7010 -6.5982 -6.5958 -5.2840 -5.0907 -4.5025 -4.4864 -4.3680 -4.3675 -3.6445 -3.5490 -0.2000 -0.1895 4.1906 4.4312 4.8623 4.9411 6.3502 6.4631 10.1000 10.1547 10.8190 10.8470 12.2629 12.4339 k = 0.5323 0.1956 0.2568 ( 2209 PWs) bands (ev): -6.7705 -6.6982 -6.5972 -6.5938 -5.2940 -5.0758 -4.5016 -4.4838 -4.3685 -4.3677 -3.6415 -3.5339 -0.2026 -0.1905 4.0861 4.3325 4.8302 4.9089 6.4686 6.5790 10.0803 10.1394 10.8375 10.8737 12.2348 12.4192 k = 0.5363 0.1839 0.2634 ( 2212 PWs) bands (ev): -6.7753 -6.6958 -6.5962 -6.5915 -5.3032 -5.0614 -4.5003 -4.4810 -4.3691 -4.3680 -3.6370 -3.5178 -0.2057 -0.1921 3.9815 4.2317 4.7986 4.8761 6.5864 6.6927 10.0586 10.1201 10.8650 10.9097 12.2028 12.3982 k = 0.5403 0.1723 0.2700 ( 2212 PWs) bands (ev): -6.7798 -6.6938 -6.5950 -6.5889 -5.3115 -5.0473 -4.4987 -4.4782 -4.3697 -4.3682 -3.6309 -3.5009 -0.2096 -0.1944 3.8782 4.1310 4.7665 4.8425 6.7023 6.8031 10.0359 10.0983 10.9007 10.9545 12.1676 12.3721 k = 0.5444 0.1606 0.2766 ( 2214 PWs) bands (ev): -6.7842 -6.6922 -6.5939 -6.5863 -5.3191 -5.0337 -4.4969 -4.4754 -4.3704 -4.3685 -3.6234 -3.4831 -0.2143 -0.1977 3.7771 4.0319 4.7335 4.8080 6.8150 6.9091 10.0138 10.0756 10.9434 11.0074 12.1303 12.3420 k = 0.5484 0.1490 0.2831 ( 2217 PWs) bands (ev): -6.7884 -6.6909 -6.5927 -6.5835 -5.3258 -5.0207 -4.4947 -4.4726 -4.3711 -4.3687 -3.6142 -3.4646 -0.2202 -0.2019 3.6791 3.9354 4.6996 4.7727 6.9235 7.0096 9.9933 10.0535 10.9914 11.0677 12.0924 12.3093 k = 0.5524 0.1374 0.2897 ( 2222 PWs) bands (ev): -6.7924 -6.6899 -6.5916 -6.5806 -5.3317 -5.0084 -4.4923 -4.4698 -4.3720 -4.3688 -3.6035 -3.4453 -0.2272 -0.2073 3.5847 3.8423 4.6648 4.7365 7.0265 7.1039 9.9756 10.0337 11.0428 11.1344 12.0560 12.2754 k = 0.5565 0.1257 0.2963 ( 2222 PWs) bands (ev): -6.7962 -6.6892 -6.5904 -6.5777 -5.3368 -4.9967 -4.4896 -4.4670 -4.3728 -4.3689 -3.5913 -3.4254 -0.2355 -0.2141 3.4946 3.7533 4.6291 4.6998 7.1231 7.1909 9.9613 10.0170 11.0956 11.2067 12.0236 12.2419 k = 0.5605 0.1141 0.3029 ( 2218 PWs) bands (ev): -6.7997 -6.6888 -6.5893 -6.5749 -5.3410 -4.9858 -4.4867 -4.4642 -4.3737 -4.3690 -3.5777 -3.4049 -0.2452 -0.2222 3.4092 3.6690 4.5928 4.6625 7.2123 7.2700 9.9508 10.0040 11.1472 11.2836 11.9980 12.2106 k = 0.5645 0.1024 0.3095 ( 2219 PWs) bands (ev): -6.8031 -6.6886 -6.5881 -6.5721 -5.3444 -4.9758 -4.4836 -4.4616 -4.3746 -4.3689 -3.5626 -3.3838 -0.2566 -0.2319 3.3291 3.5897 4.5561 4.6249 7.2934 7.3407 9.9438 9.9949 11.1953 11.3643 11.9826 12.1832 k = 0.5685 0.0908 0.3161 ( 2217 PWs) bands (ev): -6.8061 -6.6886 -6.5870 -6.5695 -5.3470 -4.9665 -4.4804 -4.4591 -4.3755 -4.3688 -3.5463 -3.3623 -0.2695 -0.2432 3.2547 3.5160 4.5192 4.5872 7.3657 7.4026 9.9398 9.9891 11.2377 11.4479 11.9808 12.1618 k = 0.5726 0.0792 0.3226 ( 2217 PWs) bands (ev): -6.8090 -6.6888 -6.5859 -6.5670 -5.3488 -4.9581 -4.4770 -4.4567 -4.3764 -4.3686 -3.5287 -3.3406 -0.2841 -0.2562 3.1862 3.4481 4.4822 4.5496 7.4290 7.4556 9.9378 9.9853 11.2735 11.5333 11.9951 12.1484 k = 0.5766 0.0675 0.3292 ( 2219 PWs) bands (ev): -6.8116 -6.6891 -6.5849 -6.5647 -5.3499 -4.9506 -4.4736 -4.4544 -4.3774 -4.3683 -3.5101 -3.3187 -0.3003 -0.2708 3.1239 3.3863 4.4454 4.5123 7.4831 7.4999 9.9361 9.9818 11.3035 11.6197 12.0262 12.1453 k = 0.5806 0.0559 0.3358 ( 2218 PWs) bands (ev): -6.8139 -6.6896 -6.5839 -6.5626 -5.3502 -4.9440 -4.4701 -4.4523 -4.3784 -4.3679 -3.4907 -3.2967 -0.3181 -0.2870 3.0682 3.3309 4.4091 4.4754 7.5283 7.5359 9.9330 9.9761 11.3309 11.7060 12.0728 12.1546 k = 0.5847 0.0442 0.3424 ( 2216 PWs) bands (ev): -6.8160 -6.6902 -6.5829 -6.5607 -5.3499 -4.9382 -4.4666 -4.4504 -4.3794 -4.3674 -3.4706 -3.2749 -0.3372 -0.3047 3.0191 3.2821 4.3733 4.4391 7.5643 7.5649 9.9268 9.9659 11.3598 11.7912 12.1326 12.1780 k = 0.5887 0.0326 0.3490 ( 2223 PWs) bands (ev): -6.8179 -6.6909 -6.5820 -6.5591 -5.3490 -4.9333 -4.4631 -4.4487 -4.3804 -4.3669 -3.4502 -3.2535 -0.3576 -0.3236 2.9767 3.2399 4.3383 4.4037 7.5858 7.5937 9.9157 9.9486 11.3943 11.8750 12.2023 12.2165 k = 0.5927 0.0210 0.3556 ( 2222 PWs) bands (ev): -6.8195 -6.6917 -6.5812 -6.5576 -5.3475 -4.9293 -4.4597 -4.4471 -4.3814 -4.3663 -3.4296 -3.2327 -0.3789 -0.3436 2.9412 3.2045 4.3042 4.3692 7.6012 7.6155 9.8983 9.9226 11.4374 11.9574 12.2697 12.2794 k = 0.5968 0.0093 0.3622 ( 2220 PWs) bands (ev): -6.8208 -6.6926 -6.5804 -6.5564 -5.3455 -4.9260 -4.4563 -4.4456 -4.3824 -4.3657 -3.4093 -3.2128 -0.4007 -0.3642 2.9125 3.1757 4.2713 4.3359 7.6115 7.6312 9.8736 9.8870 11.4904 12.0393 12.3361 12.3614 k = 0.6008-0.0023 0.3687 ( 2220 PWs) bands (ev): -6.8219 -6.6936 -6.5797 -6.5555 -5.3430 -4.9236 -4.4530 -4.4444 -4.3834 -4.3650 -3.3894 -3.1939 -0.4226 -0.3851 2.8905 3.1536 4.2396 4.3039 7.6174 7.6417 9.8413 9.8417 11.5531 12.1215 12.4133 12.4467 k = 0.6048-0.0140 0.3753 ( 2218 PWs) bands (ev): -6.8227 -6.6946 -6.5791 -6.5547 -5.3401 -4.9219 -4.4498 -4.4433 -4.3845 -4.3644 -3.3705 -3.1765 -0.4441 -0.4057 2.8750 3.1380 4.2093 4.2734 7.6198 7.6480 9.7872 9.8014 11.6238 12.2040 12.4987 12.5341 k = 0.6089-0.0256 0.3819 ( 2222 PWs) bands (ev): -6.8233 -6.6956 -6.5785 -6.5542 -5.3368 -4.9210 -4.4468 -4.4424 -4.3855 -4.3637 -3.3529 -3.1609 -0.4646 -0.4256 2.8659 3.1288 4.1806 4.2444 7.6194 7.6508 9.7249 9.7543 11.6997 12.2856 12.5904 12.6229 k = 0.6129-0.0372 0.3885 ( 2226 PWs) bands (ev): -6.8237 -6.6968 -6.5780 -6.5539 -5.3332 -4.9208 -4.4439 -4.4416 -4.3866 -4.3631 -3.3371 -3.1474 -0.4836 -0.4442 2.8630 3.1257 4.1535 4.2171 7.6170 7.6510 9.6558 9.7008 11.7771 12.3637 12.6854 12.7128 k = 0.6169-0.0489 0.3951 ( 2218 PWs) bands (ev): -6.8238 -6.6979 -6.5775 -6.5537 -5.3293 -4.9213 -4.4411 -4.4409 -4.3877 -4.3625 -3.3233 -3.1363 -0.5002 -0.4608 2.8660 3.1285 4.1282 4.1917 7.6131 7.6492 9.5813 9.6418 11.8522 12.4350 12.7782 12.8039 k = 0.6210-0.0605 0.4017 ( 2219 PWs) bands (ev): -6.8236 -6.6991 -6.5771 -6.5537 -5.3253 -4.9226 -4.4403 -4.4385 -4.3888 -4.3620 -3.3121 -3.1281 -0.5140 -0.4749 2.8746 3.1370 4.1048 4.1682 7.6081 7.6461 9.5027 9.5780 11.9204 12.4960 12.8548 12.8965 k = 0.6250-0.0722 0.4082 ( 2219 PWs) bands (ev): -6.8232 -6.7003 -6.5768 -6.5539 -5.3211 -4.9245 -4.4398 -4.4361 -4.3899 -4.3616 -3.3039 -3.1230 -0.5243 -0.4857 2.8885 3.1508 4.0834 4.1467 7.6026 7.6420 9.4209 9.5105 11.9782 12.5426 12.8959 12.9808 k = 0.6250-0.0722 0.4082 ( 2219 PWs) bands (ev): -6.8232 -6.7003 -6.5768 -6.5539 -5.3211 -4.9245 -4.4398 -4.4361 -4.3899 -4.3616 -3.3039 -3.1230 -0.5243 -0.4857 2.8885 3.1508 4.0834 4.1467 7.6026 7.6420 9.4209 9.5105 11.9782 12.5426 12.8959 12.9808 k = 0.6181-0.0682 0.4196 ( 2219 PWs) bands (ev): -6.8233 -6.7002 -6.5768 -6.5539 -5.3214 -4.9241 -4.4398 -4.4361 -4.3898 -4.3617 -3.3035 -3.1225 -0.5245 -0.4860 2.8893 3.1518 4.0761 4.1441 7.6093 7.6514 9.4212 9.5119 11.9612 12.5234 12.8727 12.9627 k = 0.6111-0.0642 0.4309 ( 2220 PWs) bands (ev): -6.8236 -6.6999 -6.5766 -6.5539 -5.3222 -4.9230 -4.4399 -4.4362 -4.3898 -4.3618 -3.3025 -3.1211 -0.5252 -0.4867 2.8918 3.1548 4.0555 4.1355 7.6301 7.6784 9.4221 9.5164 11.9128 12.4701 12.8325 12.8777 k = 0.6042-0.0601 0.4423 ( 2224 PWs) bands (ev): -6.8241 -6.6995 -6.5764 -6.5540 -5.3234 -4.9213 -4.4400 -4.4363 -4.3897 -4.3620 -3.3008 -3.1188 -0.5263 -0.4879 2.8959 3.1598 4.0241 4.1195 7.6652 7.7212 9.4236 9.5239 11.8389 12.3906 12.7696 12.8115 k = 0.5972-0.0561 0.4536 ( 2222 PWs) bands (ev): -6.8248 -6.6988 -6.5760 -6.5541 -5.3252 -4.9190 -4.4401 -4.4364 -4.3895 -4.3623 -3.2985 -3.1155 -0.5278 -0.4896 2.9016 3.1668 3.9840 4.0958 7.7145 7.7776 9.4259 9.5347 11.7464 12.2920 12.6900 12.7638 k = 0.5903-0.0521 0.4649 ( 2219 PWs) bands (ev): -6.8256 -6.6981 -6.5755 -6.5541 -5.3273 -4.9161 -4.4404 -4.4364 -4.3893 -4.3626 -3.2955 -3.1115 -0.5298 -0.4917 2.9087 3.1757 3.9373 4.0648 7.7770 7.8454 9.4293 9.5492 11.6412 12.1804 12.6124 12.7141 k = 0.5833-0.0481 0.4763 ( 2222 PWs) bands (ev): -6.8265 -6.6972 -6.5750 -6.5543 -5.3296 -4.9129 -4.4407 -4.4364 -4.3890 -4.3630 -3.2920 -3.1068 -0.5322 -0.4943 2.9174 3.1865 3.8857 4.0274 7.8509 7.9224 9.4340 9.5678 11.5278 12.0606 12.5375 12.6599 k = 0.5764-0.0441 0.4876 ( 2213 PWs) bands (ev): -6.8275 -6.6963 -6.5744 -6.5544 -5.3322 -4.9093 -4.4411 -4.4364 -4.3886 -4.3635 -3.2880 -3.1014 -0.5350 -0.4973 2.9273 3.1993 3.8309 3.9846 7.9339 8.0065 9.4405 9.5912 11.4091 11.9364 12.4642 12.6017 k = 0.5694-0.0401 0.4990 ( 2215 PWs) bands (ev): -6.8286 -6.6953 -6.5738 -6.5545 -5.3349 -4.9056 -4.4416 -4.4363 -4.3882 -4.3640 -3.2836 -3.0955 -0.5382 -0.5007 2.9385 3.2138 3.7743 3.9379 8.0231 8.0958 9.4494 9.6202 11.2875 11.8102 12.3922 12.5405 k = 0.5625-0.0361 0.5103 ( 2213 PWs) bands (ev): -6.8297 -6.6943 -6.5731 -6.5546 -5.3377 -4.9018 -4.4421 -4.4361 -4.3878 -4.3646 -3.2788 -3.0893 -0.5418 -0.5044 2.9507 3.2300 3.7174 3.8885 8.1148 8.1885 9.4617 9.6556 11.1644 11.6838 12.3217 12.4777 k = 0.5556-0.0321 0.5217 ( 2221 PWs) bands (ev): -6.8307 -6.6934 -6.5724 -6.5547 -5.3404 -4.8980 -4.4426 -4.4360 -4.3873 -4.3652 -3.2739 -3.0829 -0.5456 -0.5083 2.9636 3.2478 3.6616 3.8376 8.2046 8.2832 9.4787 9.6984 11.0411 11.5585 12.2535 12.4146 k = 0.5486-0.0281 0.5330 ( 2221 PWs) bands (ev): -6.8318 -6.6925 -6.5717 -6.5548 -5.3429 -4.8944 -4.4432 -4.4358 -4.3867 -4.3659 -3.2688 -3.0764 -0.5496 -0.5125 2.9770 3.2671 3.6081 3.7866 8.2885 8.3776 9.5020 9.7493 10.9184 11.4356 12.1887 12.3525 k = 0.5417-0.0241 0.5443 ( 2221 PWs) bands (ev): -6.8327 -6.6918 -6.5711 -6.5549 -5.3453 -4.8911 -4.4437 -4.4357 -4.3861 -4.3665 -3.2638 -3.0700 -0.5537 -0.5166 2.9905 3.2876 3.5583 3.7364 8.3631 8.4685 9.5338 9.8085 10.7972 11.3162 12.1285 12.2928 k = 0.5347-0.0200 0.5557 ( 2217 PWs) bands (ev): -6.8336 -6.6910 -6.5705 -6.5549 -5.3474 -4.8880 -4.4441 -4.4355 -4.3855 -4.3671 -3.2589 -3.0640 -0.5577 -0.5207 3.0035 3.3089 3.5136 3.6882 8.4266 8.5514 9.5763 9.8752 10.6785 11.2017 12.0744 12.2367 k = 0.5278-0.0160 0.5670 ( 2213 PWs) bands (ev): -6.8343 -6.6905 -6.5700 -6.5550 -5.3491 -4.8854 -4.4445 -4.4354 -4.3849 -4.3677 -3.2545 -3.0586 -0.5616 -0.5246 3.0153 3.3303 3.4754 3.6432 8.4780 8.6219 9.6308 9.9473 10.5635 11.0943 12.0276 12.1859 k = 0.5208-0.0120 0.5784 ( 2213 PWs) bands (ev): -6.8349 -6.6900 -6.5696 -6.5550 -5.3506 -4.8834 -4.4448 -4.4352 -4.3844 -4.3682 -3.2507 -3.0539 -0.5650 -0.5280 3.0252 3.3502 3.4461 3.6027 8.5170 8.6767 9.6967 10.0204 10.4544 10.9975 11.9897 12.1418 k = 0.5139-0.0080 0.5897 ( 2214 PWs) bands (ev): -6.8354 -6.6897 -6.5693 -6.5550 -5.3516 -4.8818 -4.4451 -4.4352 -4.3839 -4.3686 -3.2477 -3.0503 -0.5678 -0.5308 3.0325 3.3651 3.4286 3.5686 8.5439 8.7145 9.7689 10.0870 10.3555 10.9170 11.9621 12.1063 k = 0.5069-0.0040 0.6010 ( 2208 PWs) bands (ev): -6.8357 -6.6895 -6.5691 -6.5550 -5.3522 -4.8808 -4.4452 -4.4351 -4.3836 -4.3689 -3.2457 -3.0479 -0.5698 -0.5326 3.0367 3.3709 3.4247 3.5444 8.5593 8.7359 9.8337 10.1357 10.2779 10.8618 11.9455 12.0823 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -6.8358 -6.6894 -6.5691 -6.5550 -5.3524 -4.8805 -4.4452 -4.4351 -4.3835 -4.3690 -3.2449 -3.0471 -0.5705 -0.5333 3.0380 3.3713 3.4260 3.5354 8.5642 8.7425 9.8627 10.1541 10.2457 10.8420 11.9401 12.0732 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -6.8358 -6.6894 -6.5691 -6.5550 -5.3524 -4.8805 -4.4452 -4.4351 -4.3835 -4.3690 -3.2449 -3.0471 -0.5705 -0.5333 3.0380 3.3713 3.4260 3.5354 8.5642 8.7425 9.8627 10.1541 10.2457 10.8420 11.9401 12.0732 k = 0.5000 0.0082 0.6007 ( 2208 PWs) bands (ev): -6.8357 -6.6894 -6.5691 -6.5549 -5.3525 -4.8807 -4.4454 -4.4351 -4.3835 -4.3690 -3.2465 -3.0485 -0.5687 -0.5316 3.0341 3.3691 3.4230 3.5517 8.5603 8.7363 9.8640 10.1553 10.2474 10.8399 11.9428 12.0866 k = 0.5000 0.0165 0.5890 ( 2218 PWs) bands (ev): -6.8354 -6.6894 -6.5694 -6.5549 -5.3527 -4.8814 -4.4458 -4.4353 -4.3834 -4.3690 -3.2509 -3.0528 -0.5636 -0.5264 3.0234 3.3539 3.4326 3.5895 8.5489 8.7179 9.8671 10.1592 10.2527 10.8342 11.9530 12.1239 k = 0.5000 0.0247 0.5774 ( 2218 PWs) bands (ev): -6.8350 -6.6893 -6.5698 -6.5549 -5.3531 -4.8824 -4.4466 -4.4356 -4.3832 -4.3691 -3.2583 -3.0597 -0.5553 -0.5179 3.0086 3.3287 3.4611 3.6370 8.5301 8.6881 9.8701 10.1660 10.2620 10.8268 11.9737 12.1802 k = 0.5000 0.0330 0.5657 ( 2220 PWs) bands (ev): -6.8345 -6.6892 -6.5704 -6.5549 -5.3536 -4.8839 -4.4476 -4.4361 -4.3829 -4.3691 -3.2684 -3.0693 -0.5438 -0.5064 2.9924 3.3027 3.5009 3.6896 8.5042 8.6483 9.8705 10.1750 10.2766 10.8202 12.0065 12.2514 k = 0.5000 0.0412 0.5541 ( 2216 PWs) bands (ev): -6.8338 -6.6890 -6.5711 -6.5550 -5.3542 -4.8859 -4.4488 -4.4366 -4.3825 -4.3692 -3.2810 -3.0813 -0.5296 -0.4922 2.9772 3.2795 3.5480 3.7457 8.4718 8.5997 9.8667 10.1837 10.2985 10.8173 12.0508 12.3346 k = 0.5000 0.0495 0.5424 ( 2214 PWs) bands (ev): -6.8329 -6.6889 -6.5718 -6.5551 -5.3549 -4.8882 -4.4503 -4.4373 -4.3821 -4.3693 -3.2958 -3.0955 -0.5130 -0.4756 2.9646 3.2606 3.6002 3.8043 8.4332 8.5437 9.8585 10.1883 10.3298 10.8209 12.1052 12.4275 k = 0.5000 0.0577 0.5307 ( 2216 PWs) bands (ev): -6.8318 -6.6887 -6.5727 -6.5553 -5.3556 -4.8911 -4.4521 -4.4381 -4.3817 -4.3694 -3.3127 -3.1117 -0.4943 -0.4571 2.9557 3.2469 3.6562 3.8647 8.3888 8.4812 9.8465 10.1864 10.3710 10.8328 12.1675 12.5287 k = 0.5000 0.0660 0.5191 ( 2220 PWs) bands (ev): -6.8306 -6.6885 -6.5737 -6.5556 -5.3563 -4.8944 -4.4541 -4.4390 -4.3812 -4.3695 -3.3312 -3.1297 -0.4741 -0.4371 2.9514 3.2388 3.7151 3.9265 8.3392 8.4133 9.8322 10.1777 10.4206 10.8538 12.2351 12.6367 k = 0.5000 0.0742 0.5074 ( 2220 PWs) bands (ev): -6.8292 -6.6883 -6.5747 -6.5561 -5.3569 -4.8983 -4.4562 -4.4401 -4.3806 -4.3696 -3.3510 -3.1491 -0.4527 -0.4161 2.9525 3.2369 3.7760 3.9892 8.2845 8.3408 9.8171 10.1636 10.4764 10.8834 12.3041 12.7501 k = 0.5000 0.0825 0.4957 ( 2218 PWs) bands (ev): -6.8277 -6.6880 -6.5758 -6.5567 -5.3575 -4.9026 -4.4586 -4.4413 -4.3800 -4.3698 -3.3718 -3.1697 -0.4306 -0.3946 2.9594 3.2414 3.8385 4.0524 8.2248 8.2644 9.8026 10.1457 10.5365 10.9204 12.3692 12.8676 k = 0.5000 0.0907 0.4841 ( 2222 PWs) bands (ev): -6.8259 -6.6878 -6.5769 -6.5576 -5.3579 -4.9075 -4.4611 -4.4427 -4.3794 -4.3700 -3.3934 -3.1913 -0.4082 -0.3729 2.9726 3.2526 3.9021 4.1158 8.1599 8.1849 9.7897 10.1260 10.5992 10.9630 12.4221 12.9864 k = 0.5000 0.0990 0.4724 ( 2220 PWs) bands (ev): -6.8240 -6.6876 -6.5781 -6.5586 -5.3580 -4.9130 -4.4638 -4.4443 -4.3787 -4.3701 -3.4153 -3.2137 -0.3860 -0.3516 2.9924 3.2709 3.9663 4.1790 8.0878 8.1047 9.7793 10.1062 10.6629 11.0091 12.4505 13.0954 k = 0.5000 0.1072 0.4607 ( 2220 PWs) bands (ev): -6.8219 -6.6874 -6.5793 -6.5599 -5.3579 -4.9190 -4.4665 -4.4460 -4.3781 -4.3702 -3.4373 -3.2366 -0.3643 -0.3310 3.0191 3.2962 4.0307 4.2417 8.0056 8.0272 9.7721 10.0874 10.7261 11.0568 12.4427 13.1209 k = 0.5000 0.1155 0.4491 ( 2224 PWs) bands (ev): -6.8196 -6.6872 -6.5805 -6.5613 -5.3574 -4.9257 -4.4694 -4.4479 -4.3774 -4.3703 -3.4590 -3.2598 -0.3435 -0.3114 3.0528 3.3287 4.0950 4.3035 7.9165 7.9493 9.7686 10.0709 10.7874 11.1035 12.3974 13.0491 k = 0.5000 0.1237 0.4374 ( 2224 PWs) bands (ev): -6.8171 -6.6871 -6.5818 -6.5630 -5.3566 -4.9331 -4.4723 -4.4500 -4.3767 -4.3704 -3.4803 -3.2832 -0.3239 -0.2930 3.0937 3.3685 4.1588 4.3641 7.8235 7.8682 9.7692 10.0575 10.8451 11.1466 12.3273 12.9394 k = 0.5000 0.1320 0.4257 ( 2220 PWs) bands (ev): -6.8144 -6.6870 -6.5831 -6.5649 -5.3552 -4.9411 -4.4753 -4.4523 -4.3759 -4.3704 -3.5009 -3.3065 -0.3056 -0.2761 3.1417 3.4156 4.2218 4.4232 7.7271 7.7833 9.7741 10.0477 10.8972 11.1826 12.2488 12.8226 k = 0.5000 0.1402 0.4141 ( 2216 PWs) bands (ev): -6.8115 -6.6870 -6.5844 -6.5670 -5.3533 -4.9497 -4.4783 -4.4547 -4.3752 -4.3704 -3.5206 -3.3297 -0.2888 -0.2608 3.1967 3.4696 4.2837 4.4805 7.6277 7.6944 9.7835 10.0419 10.9417 11.2080 12.1751 12.7124 k = 0.5000 0.1485 0.4024 ( 2216 PWs) bands (ev): -6.8084 -6.6872 -6.5857 -6.5694 -5.3509 -4.9591 -4.4812 -4.4573 -4.3744 -4.3703 -3.5392 -3.3526 -0.2737 -0.2472 3.2587 3.5306 4.3442 4.5358 7.5254 7.6016 9.7973 10.0403 10.9762 11.2188 12.1156 12.6147 k = 0.5000 0.1567 0.3908 ( 2218 PWs) bands (ev): -6.8051 -6.6874 -6.5870 -6.5719 -5.3478 -4.9692 -4.4841 -4.4600 -4.3737 -4.3702 -3.5565 -3.3751 -0.2601 -0.2352 3.3274 3.5983 4.4031 4.5887 7.4201 7.5048 9.8156 10.0429 10.9984 11.2126 12.0760 12.5331 k = 0.5000 0.1650 0.3791 ( 2214 PWs) bands (ev): -6.8015 -6.6878 -6.5883 -6.5745 -5.3440 -4.9800 -4.4869 -4.4627 -4.3730 -4.3701 -3.5725 -3.3971 -0.2483 -0.2249 3.4026 3.6723 4.4601 4.6393 7.3120 7.4040 9.8381 10.0496 11.0065 11.1898 12.0580 12.4700 k = 0.5000 0.1732 0.3674 ( 2218 PWs) bands (ev): -6.7978 -6.6884 -6.5896 -6.5773 -5.3395 -4.9915 -4.4897 -4.4656 -4.3722 -4.3698 -3.5870 -3.4185 -0.2380 -0.2162 3.4838 3.7522 4.5150 4.6871 7.2012 7.2995 9.8643 10.0600 10.9999 11.1539 12.0592 12.4261 k = 0.5000 0.1815 0.3558 ( 2214 PWs) bands (ev): -6.7939 -6.6892 -6.5909 -6.5801 -5.3342 -5.0037 -4.4922 -4.4686 -4.3715 -4.3696 -3.6000 -3.4392 -0.2292 -0.2090 3.5707 3.8376 4.5677 4.7322 7.0877 7.1914 9.8938 10.0735 10.9797 11.1100 12.0751 12.4003 k = 0.5000 0.1897 0.3441 ( 2212 PWs) bands (ev): -6.7898 -6.6902 -6.5922 -6.5830 -5.3281 -5.0165 -4.4945 -4.4715 -4.3708 -4.3693 -3.6114 -3.4592 -0.2218 -0.2031 3.6627 3.9279 4.6179 4.7745 6.9718 7.0800 9.9258 10.0893 10.9494 11.0626 12.1007 12.3900 k = 0.5000 0.1979 0.3324 ( 2212 PWs) bands (ev): -6.7855 -6.6916 -6.5935 -6.5858 -5.3213 -5.0299 -4.4967 -4.4745 -4.3702 -4.3690 -3.6212 -3.4785 -0.2156 -0.1985 3.7593 4.0225 4.6657 4.8140 6.8537 6.9655 9.9595 10.1065 10.9140 11.0148 12.1320 12.3916 k = 0.5000 0.2062 0.3208 ( 2214 PWs) bands (ev): -6.7810 -6.6933 -6.5947 -6.5885 -5.3136 -5.0438 -4.4985 -4.4775 -4.3696 -4.3686 -3.6293 -3.4969 -0.2105 -0.1950 3.8598 4.1204 4.7111 4.8508 6.7337 6.8484 9.9937 10.1238 10.8786 10.9686 12.1656 12.4008 k = 0.5000 0.2144 0.3091 ( 2212 PWs) bands (ev): -6.7763 -6.6953 -6.5959 -6.5911 -5.3051 -5.0583 -4.5001 -4.4804 -4.3690 -4.3683 -3.6359 -3.5144 -0.2064 -0.1925 3.9632 4.2207 4.7542 4.8851 6.6123 6.7291 10.0271 10.1400 10.8475 10.9261 12.1991 12.4137 k = 0.5000 0.2227 0.2974 ( 2212 PWs) bands (ev): -6.7714 -6.6977 -6.5970 -6.5934 -5.2958 -5.0731 -4.5014 -4.4832 -4.3684 -4.3679 -3.6408 -3.5310 -0.2031 -0.1907 4.0687 4.3217 4.7955 4.9173 6.4903 6.6082 10.0582 10.1537 10.8235 10.8892 12.2307 12.4269 k = 0.5000 0.2309 0.2858 ( 2210 PWs) bands (ev): -6.7665 -6.7005 -6.5981 -6.5955 -5.2857 -5.0882 -4.5024 -4.4860 -4.3679 -4.3676 -3.6441 -3.5466 -0.2004 -0.1896 4.1748 4.4213 4.8359 4.9480 6.3685 6.4865 10.0856 10.1640 10.8081 10.8595 12.2592 12.4376 k = 0.5000 0.2392 0.2741 ( 2212 PWs) bands (ev): -6.7614 -6.7037 -6.5990 -6.5974 -5.2748 -5.1036 -4.5031 -4.4886 -4.3675 -4.3673 -3.6459 -3.5613 -0.1983 -0.1890 4.2799 4.5160 4.8772 4.9780 6.2482 6.3649 10.1081 10.1705 10.8012 10.8381 12.2839 12.4437 k = 0.5000 0.2474 0.2624 ( 2216 PWs) bands (ev): -6.7562 -6.7073 -6.5999 -6.5990 -5.2632 -5.1192 -4.5034 -4.4911 -4.3672 -4.3670 -3.6462 -3.5749 -0.1966 -0.1889 4.3817 4.6003 4.9225 5.0085 6.1316 6.2447 10.1253 10.1736 10.8014 10.8251 12.3047 12.4442 k = 0.5000 0.2557 0.2508 ( 2216 PWs) bands (ev): -6.7509 -6.7113 -6.6007 -6.6002 -5.2509 -5.1348 -4.5035 -4.4934 -4.3669 -4.3668 -3.6450 -3.5875 -0.1952 -0.1890 4.4771 4.6678 4.9750 5.0405 6.0215 6.1279 10.1375 10.1736 10.8065 10.8197 12.3222 12.4388 k = 0.5000 0.2639 0.2391 ( 2218 PWs) bands (ev): -6.7456 -6.7155 -6.6014 -6.6011 -5.2380 -5.1503 -4.5032 -4.4955 -4.3666 -4.3666 -3.6424 -3.5989 -0.1940 -0.1894 4.5623 4.7132 5.0348 5.0750 5.9231 6.0175 10.1457 10.1716 10.8138 10.8197 12.3375 12.4284 k = 0.5000 0.2722 0.2275 ( 2218 PWs) bands (ev): -6.7403 -6.7201 -6.6019 -6.6018 -5.2244 -5.1657 -4.5026 -4.4974 -4.3665 -4.3665 -3.6383 -3.6092 -0.1930 -0.1899 4.6333 4.7360 5.0941 5.1105 5.8446 5.9189 10.1514 10.1682 10.8208 10.8226 12.3518 12.4142 k = 0.5000 0.2804 0.2158 ( 2218 PWs) bands (ev): -6.7351 -6.7249 -6.6022 -6.6022 -5.2104 -5.1809 -4.5017 -4.4991 -4.3664 -4.3664 -3.6330 -3.6184 -0.1921 -0.1906 4.6870 4.7384 5.1384 5.1410 5.7984 5.8409 10.1559 10.1642 10.8256 10.8258 12.3665 12.3983 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -6.7299 -6.7299 -6.6022 -6.6022 -5.1958 -5.1958 -4.5005 -4.5005 -4.3663 -4.3663 -3.6263 -3.6263 -0.1913 -0.1913 4.7221 4.7221 5.1543 5.1543 5.7969 5.7969 10.1601 10.1601 10.8272 10.8272 12.3820 12.3820 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -6.7299 -6.7299 -6.6022 -6.6022 -5.1958 -5.1958 -4.5005 -4.5005 -4.3663 -4.3663 -3.6263 -3.6263 -0.1913 -0.1913 4.7221 4.7221 5.1543 5.1543 5.7969 5.7969 10.1601 10.1601 10.8272 10.8272 12.3820 12.3820 k = 0.4960 0.2863 0.2173 ( 2207 PWs) bands (ev): -6.7350 -6.7250 -6.6021 -6.6021 -5.2100 -5.1813 -4.5017 -4.4991 -4.3663 -4.3663 -3.6328 -3.6186 -0.1921 -0.1906 4.6880 4.7383 5.1392 5.1415 5.7979 5.8395 10.1560 10.1641 10.8257 10.8258 12.3668 12.3979 k = 0.4919 0.2840 0.2305 ( 2213 PWs) bands (ev): -6.7401 -6.7203 -6.6019 -6.6018 -5.2238 -5.1664 -4.5026 -4.4975 -4.3664 -4.3664 -3.6381 -3.6097 -0.1930 -0.1900 4.6361 4.7365 5.0970 5.1115 5.8417 5.9149 10.1517 10.1680 10.8214 10.8224 12.3525 12.4136 k = 0.4879 0.2817 0.2436 ( 2213 PWs) bands (ev): -6.7453 -6.7158 -6.6014 -6.6012 -5.2371 -5.1513 -4.5032 -4.4956 -4.3666 -4.3666 -3.6421 -3.5997 -0.1939 -0.1894 4.5675 4.7151 5.0407 5.0758 5.9172 6.0104 10.1464 10.1711 10.8153 10.8188 12.3384 12.4275 k = 0.4839 0.2794 0.2568 ( 2217 PWs) bands (ev): -6.7505 -6.7116 -6.6008 -6.6003 -5.2498 -5.1361 -4.5035 -4.4936 -4.3669 -4.3668 -3.6448 -3.5885 -0.1951 -0.1890 4.4852 4.6718 4.9845 5.0401 6.0125 6.1173 10.1393 10.1725 10.8096 10.8171 12.3236 12.4378 k = 0.4798 0.2770 0.2700 ( 2213 PWs) bands (ev): -6.7556 -6.7077 -6.6000 -6.5991 -5.2619 -5.1209 -4.5034 -4.4913 -4.3672 -4.3670 -3.6461 -3.5764 -0.1964 -0.1889 4.3927 4.6067 4.9363 5.0060 6.1195 6.2304 10.1296 10.1709 10.8067 10.8199 12.3068 12.4430 k = 0.4758 0.2747 0.2831 ( 2213 PWs) bands (ev): -6.7607 -6.7042 -6.5992 -6.5976 -5.2733 -5.1057 -4.5031 -4.4889 -4.3675 -4.3672 -3.6460 -3.5632 -0.1980 -0.1890 4.2936 4.5243 4.8966 4.9733 6.2331 6.3463 10.1165 10.1652 10.8091 10.8293 12.2868 12.4419 k = 0.4718 0.2724 0.2963 ( 2209 PWs) bands (ev): -6.7657 -6.7010 -6.5982 -6.5958 -5.2840 -5.0907 -4.5025 -4.4864 -4.3680 -4.3675 -3.6445 -3.5490 -0.2000 -0.1895 4.1906 4.4312 4.8623 4.9412 6.3502 6.4631 10.1000 10.1547 10.8190 10.8470 12.2629 12.4339 k = 0.4677 0.2701 0.3095 ( 2209 PWs) bands (ev): -6.7705 -6.6982 -6.5972 -6.5938 -5.2940 -5.0758 -4.5016 -4.4838 -4.3685 -4.3677 -3.6415 -3.5339 -0.2026 -0.1905 4.0861 4.3325 4.8302 4.9089 6.4686 6.5790 10.0803 10.1394 10.8375 10.8737 12.2348 12.4192 k = 0.4637 0.2677 0.3226 ( 2212 PWs) bands (ev): -6.7753 -6.6958 -6.5962 -6.5915 -5.3032 -5.0614 -4.5003 -4.4810 -4.3691 -4.3680 -3.6370 -3.5178 -0.2057 -0.1921 3.9815 4.2317 4.7986 4.8761 6.5864 6.6927 10.0586 10.1202 10.8650 10.9097 12.2028 12.3982 k = 0.4597 0.2654 0.3358 ( 2212 PWs) bands (ev): -6.7798 -6.6938 -6.5950 -6.5889 -5.3115 -5.0473 -4.4987 -4.4782 -4.3697 -4.3682 -3.6309 -3.5009 -0.2096 -0.1944 3.8782 4.1310 4.7665 4.8425 6.7023 6.8031 10.0359 10.0983 10.9007 10.9545 12.1676 12.3721 k = 0.4556 0.2631 0.3490 ( 2214 PWs) bands (ev): -6.7842 -6.6922 -6.5939 -6.5863 -5.3191 -5.0337 -4.4969 -4.4754 -4.3704 -4.3685 -3.6234 -3.4831 -0.2143 -0.1977 3.7771 4.0319 4.7336 4.8080 6.8150 6.9091 10.0138 10.0756 10.9434 11.0074 12.1303 12.3420 k = 0.4516 0.2607 0.3622 ( 2217 PWs) bands (ev): -6.7884 -6.6909 -6.5927 -6.5835 -5.3258 -5.0207 -4.4947 -4.4726 -4.3711 -4.3687 -3.6142 -3.4646 -0.2202 -0.2019 3.6790 3.9354 4.6996 4.7727 6.9235 7.0096 9.9933 10.0535 10.9914 11.0677 12.0924 12.3093 k = 0.4476 0.2584 0.3753 ( 2222 PWs) bands (ev): -6.7924 -6.6899 -6.5916 -6.5806 -5.3317 -5.0084 -4.4923 -4.4698 -4.3720 -4.3688 -3.6035 -3.4453 -0.2272 -0.2073 3.5847 3.8423 4.6648 4.7365 7.0265 7.1039 9.9756 10.0337 11.0428 11.1344 12.0560 12.2754 k = 0.4435 0.2561 0.3885 ( 2222 PWs) bands (ev): -6.7962 -6.6892 -6.5904 -6.5777 -5.3368 -4.9967 -4.4896 -4.4670 -4.3728 -4.3689 -3.5913 -3.4254 -0.2355 -0.2141 3.4946 3.7533 4.6291 4.6998 7.1231 7.1909 9.9613 10.0170 11.0956 11.2067 12.0236 12.2419 k = 0.4395 0.2538 0.4017 ( 2218 PWs) bands (ev): -6.7997 -6.6888 -6.5893 -6.5749 -5.3410 -4.9858 -4.4867 -4.4642 -4.3737 -4.3690 -3.5777 -3.4049 -0.2452 -0.2222 3.4092 3.6690 4.5928 4.6625 7.2123 7.2700 9.9508 10.0040 11.1472 11.2836 11.9980 12.2106 k = 0.4355 0.2514 0.4148 ( 2219 PWs) bands (ev): -6.8031 -6.6886 -6.5881 -6.5721 -5.3444 -4.9757 -4.4836 -4.4616 -4.3746 -4.3689 -3.5626 -3.3838 -0.2566 -0.2319 3.3291 3.5897 4.5561 4.6249 7.2934 7.3407 9.9438 9.9949 11.1953 11.3643 11.9826 12.1832 k = 0.4315 0.2491 0.4280 ( 2217 PWs) bands (ev): -6.8061 -6.6886 -6.5870 -6.5695 -5.3470 -4.9665 -4.4804 -4.4591 -4.3755 -4.3688 -3.5463 -3.3623 -0.2695 -0.2432 3.2547 3.5160 4.5192 4.5872 7.3657 7.4026 9.9398 9.9891 11.2377 11.4479 11.9808 12.1618 k = 0.4274 0.2468 0.4412 ( 2217 PWs) bands (ev): -6.8090 -6.6888 -6.5859 -6.5670 -5.3488 -4.9581 -4.4770 -4.4567 -4.3764 -4.3686 -3.5287 -3.3406 -0.2841 -0.2562 3.1862 3.4481 4.4822 4.5496 7.4290 7.4556 9.9378 9.9853 11.2735 11.5333 11.9951 12.1484 k = 0.4234 0.2444 0.4543 ( 2219 PWs) bands (ev): -6.8116 -6.6891 -6.5849 -6.5647 -5.3499 -4.9506 -4.4736 -4.4544 -4.3774 -4.3683 -3.5101 -3.3187 -0.3003 -0.2708 3.1239 3.3863 4.4454 4.5123 7.4831 7.4999 9.9361 9.9818 11.3035 11.6197 12.0262 12.1453 k = 0.4194 0.2421 0.4675 ( 2218 PWs) bands (ev): -6.8139 -6.6896 -6.5839 -6.5626 -5.3502 -4.9440 -4.4701 -4.4523 -4.3784 -4.3679 -3.4907 -3.2967 -0.3181 -0.2870 3.0682 3.3309 4.4091 4.4754 7.5283 7.5360 9.9330 9.9761 11.3309 11.7060 12.0728 12.1546 k = 0.4153 0.2398 0.4807 ( 2216 PWs) bands (ev): -6.8160 -6.6902 -6.5829 -6.5607 -5.3499 -4.9382 -4.4666 -4.4504 -4.3794 -4.3674 -3.4706 -3.2749 -0.3373 -0.3047 3.0191 3.2821 4.3733 4.4391 7.5643 7.5649 9.9268 9.9659 11.3598 11.7912 12.1326 12.1780 k = 0.4113 0.2375 0.4938 ( 2223 PWs) bands (ev): -6.8179 -6.6909 -6.5820 -6.5591 -5.3490 -4.9333 -4.4631 -4.4487 -4.3804 -4.3669 -3.4502 -3.2535 -0.3576 -0.3236 2.9767 3.2399 4.3383 4.4037 7.5858 7.5937 9.9157 9.9486 11.3943 11.8749 12.2023 12.2165 k = 0.4073 0.2351 0.5070 ( 2222 PWs) bands (ev): -6.8195 -6.6917 -6.5812 -6.5576 -5.3475 -4.9293 -4.4597 -4.4471 -4.3814 -4.3663 -3.4296 -3.2327 -0.3789 -0.3436 2.9412 3.2045 4.3042 4.3692 7.6012 7.6155 9.8983 9.9227 11.4374 11.9573 12.2697 12.2794 k = 0.4032 0.2328 0.5202 ( 2220 PWs) bands (ev): -6.8208 -6.6926 -6.5804 -6.5564 -5.3455 -4.9260 -4.4563 -4.4456 -4.3824 -4.3657 -3.4093 -3.2128 -0.4007 -0.3642 2.9125 3.1757 4.2713 4.3359 7.6115 7.6312 9.8736 9.8870 11.4904 12.0392 12.3361 12.3614 k = 0.3992 0.2305 0.5334 ( 2220 PWs) bands (ev): -6.8219 -6.6936 -6.5797 -6.5555 -5.3430 -4.9236 -4.4530 -4.4444 -4.3834 -4.3650 -3.3894 -3.1939 -0.4226 -0.3851 2.8905 3.1536 4.2396 4.3039 7.6174 7.6417 9.8413 9.8417 11.5531 12.1215 12.4133 12.4467 k = 0.3952 0.2281 0.5465 ( 2218 PWs) bands (ev): -6.8227 -6.6946 -6.5791 -6.5547 -5.3401 -4.9219 -4.4498 -4.4433 -4.3845 -4.3644 -3.3705 -3.1765 -0.4441 -0.4057 2.8750 3.1380 4.2093 4.2734 7.6198 7.6480 9.7872 9.8014 11.6238 12.2040 12.4987 12.5341 k = 0.3911 0.2258 0.5597 ( 2222 PWs) bands (ev): -6.8233 -6.6956 -6.5785 -6.5542 -5.3368 -4.9210 -4.4468 -4.4424 -4.3855 -4.3637 -3.3530 -3.1609 -0.4646 -0.4256 2.8659 3.1288 4.1806 4.2444 7.6194 7.6508 9.7249 9.7543 11.6997 12.2856 12.5903 12.6229 k = 0.3871 0.2235 0.5729 ( 2226 PWs) bands (ev): -6.8237 -6.6968 -6.5780 -6.5539 -5.3332 -4.9208 -4.4439 -4.4416 -4.3866 -4.3631 -3.3371 -3.1474 -0.4836 -0.4442 2.8630 3.1257 4.1535 4.2171 7.6170 7.6510 9.6558 9.7008 11.7771 12.3636 12.6854 12.7128 k = 0.3831 0.2212 0.5860 ( 2218 PWs) bands (ev): -6.8238 -6.6979 -6.5775 -6.5537 -5.3293 -4.9213 -4.4411 -4.4409 -4.3877 -4.3625 -3.3233 -3.1363 -0.5002 -0.4608 2.8660 3.1285 4.1282 4.1917 7.6131 7.6492 9.5813 9.6418 11.8522 12.4350 12.7782 12.8039 k = 0.3790 0.2188 0.5992 ( 2219 PWs) bands (ev): -6.8236 -6.6991 -6.5772 -6.5537 -5.3253 -4.9226 -4.4403 -4.4385 -4.3888 -4.3620 -3.3121 -3.1281 -0.5140 -0.4749 2.8746 3.1370 4.1048 4.1682 7.6081 7.6461 9.5027 9.5780 11.9204 12.4960 12.8548 12.8965 k = 0.3750 0.2165 0.6124 ( 2219 PWs) bands (ev): -6.8232 -6.7003 -6.5768 -6.5539 -5.3211 -4.9245 -4.4398 -4.4361 -4.3899 -4.3616 -3.3039 -3.1230 -0.5243 -0.4857 2.8885 3.1508 4.0834 4.1467 7.6026 7.6420 9.4209 9.5105 11.9782 12.5426 12.8959 12.9808 k = 0.6250-0.0722 0.4082 ( 2219 PWs) bands (ev): -6.8232 -6.7003 -6.5768 -6.5539 -5.3211 -4.9245 -4.4398 -4.4361 -4.3899 -4.3616 -3.3039 -3.1230 -0.5243 -0.4857 2.8885 3.1508 4.0834 4.1467 7.6026 7.6420 9.4209 9.5105 11.9782 12.5426 12.8959 12.9808 k = 0.6181-0.0842 0.4082 ( 2219 PWs) bands (ev): -6.8221 -6.7025 -6.5764 -6.5544 -5.3135 -4.9287 -4.4391 -4.4321 -4.3918 -4.3611 -3.2933 -3.1184 -0.5374 -0.5003 2.9194 3.1812 4.0491 4.1125 7.5923 7.6342 9.2757 9.3875 12.0675 12.6046 12.9420 13.0537 k = 0.6111-0.0962 0.4082 ( 2213 PWs) bands (ev): -6.8208 -6.7049 -6.5759 -6.5550 -5.3053 -4.9338 -4.4383 -4.4280 -4.3938 -4.3606 -3.2844 -3.1159 -0.5484 -0.5129 2.9552 3.2161 4.0164 4.0800 7.5812 7.6254 9.1271 9.2581 12.1587 12.6619 13.0045 13.1150 k = 0.6042-0.1083 0.4082 ( 2227 PWs) bands (ev): -6.8192 -6.7075 -6.5755 -6.5557 -5.2965 -4.9398 -4.4376 -4.4239 -4.3959 -4.3601 -3.2770 -3.1155 -0.5575 -0.5239 2.9955 3.2550 3.9855 4.0495 7.5695 7.6161 8.9770 9.1240 12.2518 12.7182 13.0788 13.1811 k = 0.5972-0.1203 0.4082 ( 2227 PWs) bands (ev): -6.8173 -6.7103 -6.5751 -6.5565 -5.2871 -4.9466 -4.4369 -4.4198 -4.3979 -4.3598 -3.2708 -3.1168 -0.5651 -0.5335 3.0398 3.2973 3.9564 4.0211 7.5574 7.6062 8.8272 8.9871 12.3471 12.7767 13.1601 13.2513 k = 0.5903-0.1323 0.4082 ( 2217 PWs) bands (ev): -6.8151 -6.7133 -6.5746 -6.5574 -5.2772 -4.9542 -4.4362 -4.4159 -4.3998 -4.3595 -3.2656 -3.1197 -0.5712 -0.5417 3.0877 3.3423 3.9293 3.9948 7.5449 7.5960 8.6794 8.8493 12.4444 12.8388 13.2448 13.3238 k = 0.5833-0.1443 0.4082 ( 2217 PWs) bands (ev): -6.8127 -6.7166 -6.5742 -6.5583 -5.2667 -4.9625 -4.4354 -4.4123 -4.4014 -4.3594 -3.2613 -3.1239 -0.5762 -0.5489 3.1385 3.3892 3.9043 3.9708 7.5321 7.5855 8.5352 8.7124 12.5435 12.9049 13.3302 13.3970 k = 0.5764-0.1564 0.4082 ( 2217 PWs) bands (ev): -6.8100 -6.7200 -6.5737 -6.5592 -5.2556 -4.9717 -4.4347 -4.4097 -4.4020 -4.3593 -3.2575 -3.1293 -0.5802 -0.5552 3.1915 3.4372 3.8816 3.9491 7.5191 7.5746 8.3962 8.5780 12.6440 12.9748 13.4142 13.4689 k = 0.5694-0.1684 0.4082 ( 2219 PWs) bands (ev): -6.8071 -6.7237 -6.5733 -6.5602 -5.2440 -4.9815 -4.4340 -4.4093 -4.4005 -4.3594 -3.2542 -3.1356 -0.5833 -0.5606 3.2457 3.4848 3.8616 3.9301 7.5057 7.5634 8.2641 8.4478 12.7455 13.0477 13.4947 13.5379 k = 0.5625-0.1804 0.4082 ( 2215 PWs) bands (ev): -6.8039 -6.7275 -6.5729 -6.5611 -5.2319 -4.9921 -4.4332 -4.4105 -4.3974 -4.3597 -3.2510 -3.1426 -0.5857 -0.5653 3.3002 3.5308 3.8448 3.9138 7.4921 7.5515 8.1407 8.3236 12.8475 13.1227 13.5698 13.6021 k = 0.5556-0.1925 0.4082 ( 2223 PWs) bands (ev): -6.8005 -6.7315 -6.5724 -6.5621 -5.2194 -5.0033 -4.4325 -4.4121 -4.3940 -4.3601 -3.2479 -3.1501 -0.5875 -0.5695 3.3539 3.5732 3.8319 3.9004 7.4780 7.5385 8.0281 8.2070 12.9494 13.1988 13.6375 13.6599 k = 0.5486-0.2045 0.4082 ( 2223 PWs) bands (ev): -6.7969 -6.7357 -6.5720 -6.5630 -5.2065 -5.0150 -4.4316 -4.4139 -4.3905 -4.3607 -3.2447 -3.1580 -0.5889 -0.5731 3.4055 3.6095 3.8243 3.8901 7.4634 7.5236 7.9286 8.0996 13.0503 13.2748 13.6956 13.7095 k = 0.5417-0.2165 0.4082 ( 2217 PWs) bands (ev): -6.7931 -6.7400 -6.5715 -6.5639 -5.1932 -5.0273 -4.4308 -4.4156 -4.3871 -4.3614 -3.2412 -3.1661 -0.5897 -0.5763 3.4538 3.6371 3.8233 3.8830 7.4483 7.5058 7.8448 8.0032 13.1495 13.3493 13.7418 13.7497 k = 0.5347-0.2285 0.4082 ( 2222 PWs) bands (ev): -6.7891 -6.7444 -6.5711 -6.5647 -5.1796 -5.0401 -4.4299 -4.4173 -4.3838 -4.3624 -3.2374 -3.1742 -0.5902 -0.5791 3.4976 3.6540 3.8297 3.8791 7.4327 7.4841 7.7791 7.9191 13.2457 13.4208 13.7742 13.7792 k = 0.5278-0.2406 0.4082 ( 2222 PWs) bands (ev): -6.7850 -6.7489 -6.5706 -6.5655 -5.1657 -5.0533 -4.4290 -4.4189 -4.3807 -4.3635 -3.2332 -3.1822 -0.5904 -0.5815 3.5359 3.6609 3.8415 3.8781 7.4171 7.4590 7.7325 7.8484 13.3376 13.4876 13.7916 13.7973 k = 0.5208-0.2526 0.4082 ( 2214 PWs) bands (ev): -6.7807 -6.7534 -6.5700 -6.5663 -5.1516 -5.0669 -4.4280 -4.4205 -4.3778 -4.3649 -3.2285 -3.1901 -0.5903 -0.5836 3.5683 3.6603 3.8552 3.8791 7.4027 7.4329 7.7038 7.7915 13.4234 13.5469 13.7943 13.8040 k = 0.5139-0.2646 0.4082 ( 2208 PWs) bands (ev): -6.7763 -6.7580 -6.5695 -6.5670 -5.1374 -5.0807 -4.4269 -4.4219 -4.3751 -4.3664 -3.2234 -3.1976 -0.5898 -0.5854 3.5947 3.6546 3.8675 3.8810 7.3910 7.4098 7.6900 7.7481 13.5007 13.5942 13.7856 13.8002 k = 0.5069-0.2766 0.4082 ( 2208 PWs) bands (ev): -6.7718 -6.7627 -6.5689 -6.5677 -5.1232 -5.0947 -4.4258 -4.4233 -4.3726 -4.3683 -3.2177 -3.2047 -0.5891 -0.5869 3.6158 3.6452 3.8763 3.8822 7.3844 7.3931 7.6884 7.7172 13.5654 13.6195 13.7750 13.7887 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -6.7672 -6.7672 -6.5683 -6.5683 -5.1089 -5.1089 -4.4246 -4.4246 -4.3703 -4.3703 -3.2114 -3.2114 -0.5882 -0.5882 3.6324 3.6324 3.8810 3.8810 7.3846 7.3846 7.6975 7.6975 13.6092 13.6092 13.7764 13.7764 Writing output data file TlAs.save init_run : 2.51s CPU 13.06s WALL ( 1 calls) electrons : 127.24s CPU 131.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.34s CPU 1.28s WALL ( 1 calls) Called by electrons: c_bands : 127.23s CPU 131.50s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.74s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.07s CPU 0.46s WALL ( 1 calls) newd : 0.37s CPU 0.43s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 332 calls) cegterg : 107.47s CPU 108.43s WALL ( 521 calls) Called by sum_band: Called by *egterg: h_psi : 58.50s CPU 62.56s WALL ( 8346 calls) s_psi : 2.75s CPU 3.28s WALL ( 8346 calls) g_psi : 0.08s CPU 0.15s WALL ( 7493 calls) cdiaghg : 31.30s CPU 29.82s WALL ( 7825 calls) cegterg:over : 9.27s CPU 7.80s WALL ( 7493 calls) cegterg:upda : 0.45s CPU 1.42s WALL ( 7493 calls) cegterg:last : 0.59s CPU 1.12s WALL ( 1517 calls) Called by h_psi: h_psi:vloc : 51.62s CPU 55.34s WALL ( 8346 calls) h_psi:vnl : 6.86s CPU 7.10s WALL ( 8346 calls) add_vuspsi : 0.98s CPU 2.27s WALL ( 8346 calls) General routines calbec : 5.85s CPU 4.74s WALL ( 8346 calls) fft : 0.27s CPU 0.89s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 49.95s CPU 52.99s WALL ( 466612 calls) interpolate : 0.15s CPU 0.15s WALL ( 4 calls) davcio : 0.02s CPU 1.26s WALL ( 664 calls) Parallel routines fft_scatter : 34.79s CPU 35.68s WALL ( 466635 calls) PWSCF : 2m37.19s CPU 3m43.52s WALL This run was terminated on: 12:36:16 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=