Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: ./LiInGe.save/ file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 56 15 1657 1657 242 Max 57 57 16 1660 1660 246 Sum 2017 2017 559 59679 59679 8801 bravais-lattice index = 14 lattice parameter (alat) = 8.4236 a.u. unit-cell volume = 422.6541 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.423645 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ge 4.00 72.64000 Ge( 1.00) In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 -0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 -0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113208 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132076 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029940 k( 156) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029940 k( 157) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029940 k( 158) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045455), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274194 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029940 k( 215) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029940 k( 216) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029940 k( 217) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029940 k( 218) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029940 k( 219) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029940 k( 220) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029940 k( 221) = ( 0.6008064 0.2983871 0.6008065), wk = 0.0029940 k( 222) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029940 k( 223) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029940 k( 224) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029940 k( 225) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029940 k( 226) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029940 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 229) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029940 k( 230) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029940 k( 231) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029940 k( 232) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029940 k( 233) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029940 k( 234) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029940 k( 235) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029940 k( 236) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029940 k( 237) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029940 k( 238) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029940 k( 239) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029940 k( 240) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029940 k( 241) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029940 k( 242) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029940 k( 243) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029940 k( 244) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029940 k( 245) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029940 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 248) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029940 k( 249) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029940 k( 250) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029940 k( 251) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029940 k( 252) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029940 k( 253) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029940 k( 254) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029940 k( 255) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029940 k( 256) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029940 k( 257) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029940 k( 258) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029940 k( 259) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029940 k( 260) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029940 k( 261) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029940 k( 262) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029940 k( 263) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029940 k( 264) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029940 k( 265) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029940 k( 266) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029940 k( 267) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029940 k( 268) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029940 k( 269) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029940 k( 270) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029940 k( 271) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029940 k( 272) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029940 k( 273) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029940 k( 274) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029940 k( 275) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029940 k( 276) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029940 k( 277) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029940 k( 278) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029940 k( 279) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029940 k( 280) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029940 k( 281) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029940 k( 282) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 285) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029940 k( 286) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029940 k( 287) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274194 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 430, 28) NL pseudopotentials 0.20 Mb ( 215, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.00 Mb ( 425) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 430, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) The potential is recalculated from file : ./LiInGe.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.2 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.6 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 7.3 secs Computing kpt #: 16 total cpu time spent up to now is 7.7 secs Computing kpt #: 17 total cpu time spent up to now is 8.0 secs Computing kpt #: 18 total cpu time spent up to now is 8.4 secs Computing kpt #: 19 total cpu time spent up to now is 8.8 secs Computing kpt #: 20 total cpu time spent up to now is 9.1 secs Computing kpt #: 21 total cpu time spent up to now is 9.5 secs Computing kpt #: 22 total cpu time spent up to now is 9.8 secs Computing kpt #: 23 total cpu time spent up to now is 10.1 secs Computing kpt #: 24 total cpu time spent up to now is 10.5 secs Computing kpt #: 25 total cpu time spent up to now is 10.9 secs Computing kpt #: 26 total cpu time spent up to now is 11.2 secs Computing kpt #: 27 total cpu time spent up to now is 11.5 secs Computing kpt #: 28 total cpu time spent up to now is 11.9 secs Computing kpt #: 29 total cpu time spent up to now is 12.3 secs Computing kpt #: 30 total cpu time spent up to now is 12.6 secs Computing kpt #: 31 total cpu time spent up to now is 13.0 secs Computing kpt #: 32 total cpu time spent up to now is 13.3 secs Computing kpt #: 33 total cpu time spent up to now is 13.7 secs Computing kpt #: 34 total cpu time spent up to now is 14.0 secs Computing kpt #: 35 total cpu time spent up to now is 14.4 secs Computing kpt #: 36 total cpu time spent up to now is 14.8 secs Computing kpt #: 37 total cpu time spent up to now is 15.1 secs Computing kpt #: 38 total cpu time spent up to now is 15.4 secs Computing kpt #: 39 total cpu time spent up to now is 15.8 secs Computing kpt #: 40 total cpu time spent up to now is 16.2 secs Computing kpt #: 41 total cpu time spent up to now is 16.6 secs Computing kpt #: 42 total cpu time spent up to now is 16.9 secs Computing kpt #: 43 total cpu time spent up to now is 17.3 secs Computing kpt #: 44 total cpu time spent up to now is 17.7 secs Computing kpt #: 45 total cpu time spent up to now is 18.1 secs Computing kpt #: 46 total cpu time spent up to now is 18.5 secs Computing kpt #: 47 total cpu time spent up to now is 18.9 secs Computing kpt #: 48 total cpu time spent up to now is 19.3 secs Computing kpt #: 49 total cpu time spent up to now is 19.7 secs Computing kpt #: 50 total cpu time spent up to now is 20.1 secs Computing kpt #: 51 total cpu time spent up to now is 20.6 secs Computing kpt #: 52 total cpu time spent up to now is 20.9 secs Computing kpt #: 53 total cpu time spent up to now is 21.3 secs Computing kpt #: 54 total cpu time spent up to now is 21.7 secs Computing kpt #: 55 total cpu time spent up to now is 22.1 secs Computing kpt #: 56 total cpu time spent up to now is 22.6 secs Computing kpt #: 57 total cpu time spent up to now is 23.0 secs Computing kpt #: 58 total cpu time spent up to now is 23.4 secs Computing kpt #: 59 total cpu time spent up to now is 23.8 secs Computing kpt #: 60 total cpu time spent up to now is 24.2 secs Computing kpt #: 61 total cpu time spent up to now is 24.6 secs Computing kpt #: 62 total cpu time spent up to now is 24.9 secs Computing kpt #: 63 total cpu time spent up to now is 25.3 secs Computing kpt #: 64 total cpu time spent up to now is 25.7 secs Computing kpt #: 65 total cpu time spent up to now is 26.1 secs Computing kpt #: 66 total cpu time spent up to now is 26.5 secs Computing kpt #: 67 total cpu time spent up to now is 26.9 secs Computing kpt #: 68 total cpu time spent up to now is 27.2 secs Computing kpt #: 69 total cpu time spent up to now is 27.6 secs Computing kpt #: 70 total cpu time spent up to now is 27.9 secs Computing kpt #: 71 total cpu time spent up to now is 28.3 secs Computing kpt #: 72 total cpu time spent up to now is 28.6 secs Computing kpt #: 73 total cpu time spent up to now is 29.0 secs Computing kpt #: 74 total cpu time spent up to now is 29.4 secs Computing kpt #: 75 total cpu time spent up to now is 29.7 secs Computing kpt #: 76 total cpu time spent up to now is 30.1 secs Computing kpt #: 77 total cpu time spent up to now is 30.4 secs Computing kpt #: 78 total cpu time spent up to now is 31.0 secs Computing kpt #: 79 total cpu time spent up to now is 31.4 secs Computing kpt #: 80 total cpu time spent up to now is 31.8 secs Computing kpt #: 81 total cpu time spent up to now is 32.1 secs Computing kpt #: 82 total cpu time spent up to now is 32.5 secs Computing kpt #: 83 total cpu time spent up to now is 33.0 secs Computing kpt #: 84 total cpu time spent up to now is 33.4 secs Computing kpt #: 85 total cpu time spent up to now is 33.8 secs Computing kpt #: 86 total cpu time spent up to now is 34.1 secs Computing kpt #: 87 total cpu time spent up to now is 34.5 secs Computing kpt #: 88 total cpu time spent up to now is 34.8 secs Computing kpt #: 89 total cpu time spent up to now is 35.3 secs Computing kpt #: 90 total cpu time spent up to now is 35.6 secs Computing kpt #: 91 total cpu time spent up to now is 36.0 secs Computing kpt #: 92 total cpu time spent up to now is 36.4 secs Computing kpt #: 93 total cpu time spent up to now is 36.8 secs Computing kpt #: 94 total cpu time spent up to now is 37.2 secs Computing kpt #: 95 total cpu time spent up to now is 37.6 secs Computing kpt #: 96 total cpu time spent up to now is 38.0 secs Computing kpt #: 97 total cpu time spent up to now is 38.4 secs Computing kpt #: 98 total cpu time spent up to now is 38.7 secs Computing kpt #: 99 total cpu time spent up to now is 39.1 secs Computing kpt #: 100 total cpu time spent up to now is 39.5 secs Computing kpt #: 101 total cpu time spent up to now is 39.9 secs Computing kpt #: 102 total cpu time spent up to now is 40.3 secs Computing kpt #: 103 total cpu time spent up to now is 40.7 secs Computing kpt #: 104 total cpu time spent up to now is 41.1 secs Computing kpt #: 105 total cpu time spent up to now is 41.5 secs Computing kpt #: 106 total cpu time spent up to now is 41.9 secs Computing kpt #: 107 total cpu time spent up to now is 42.3 secs Computing kpt #: 108 total cpu time spent up to now is 42.7 secs Computing kpt #: 109 total cpu time spent up to now is 43.0 secs Computing kpt #: 110 total cpu time spent up to now is 43.5 secs Computing kpt #: 111 total cpu time spent up to now is 43.9 secs Computing kpt #: 112 total cpu time spent up to now is 44.3 secs Computing kpt #: 113 total cpu time spent up to now is 44.7 secs Computing kpt #: 114 total cpu time spent up to now is 45.1 secs Computing kpt #: 115 total cpu time spent up to now is 45.5 secs Computing kpt #: 116 total cpu time spent up to now is 45.9 secs Computing kpt #: 117 total cpu time spent up to now is 46.3 secs Computing kpt #: 118 total cpu time spent up to now is 46.6 secs Computing kpt #: 119 total cpu time spent up to now is 47.0 secs Computing kpt #: 120 total cpu time spent up to now is 47.4 secs Computing kpt #: 121 total cpu time spent up to now is 47.7 secs Computing kpt #: 122 total cpu time spent up to now is 48.1 secs Computing kpt #: 123 total cpu time spent up to now is 48.5 secs Computing kpt #: 124 total cpu time spent up to now is 48.9 secs Computing kpt #: 125 total cpu time spent up to now is 49.3 secs Computing kpt #: 126 total cpu time spent up to now is 49.6 secs Computing kpt #: 127 total cpu time spent up to now is 50.1 secs Computing kpt #: 128 total cpu time spent up to now is 50.5 secs Computing kpt #: 129 total cpu time spent up to now is 50.8 secs Computing kpt #: 130 total cpu time spent up to now is 51.2 secs Computing kpt #: 131 total cpu time spent up to now is 51.6 secs Computing kpt #: 132 total cpu time spent up to now is 51.9 secs Computing kpt #: 133 total cpu time spent up to now is 52.3 secs Computing kpt #: 134 total cpu time spent up to now is 52.7 secs Computing kpt #: 135 total cpu time spent up to now is 53.0 secs Computing kpt #: 136 total cpu time spent up to now is 53.4 secs Computing kpt #: 137 total cpu time spent up to now is 53.8 secs Computing kpt #: 138 total cpu time spent up to now is 54.2 secs Computing kpt #: 139 total cpu time spent up to now is 54.6 secs Computing kpt #: 140 total cpu time spent up to now is 54.9 secs Computing kpt #: 141 total cpu time spent up to now is 55.3 secs Computing kpt #: 142 total cpu time spent up to now is 55.6 secs Computing kpt #: 143 total cpu time spent up to now is 55.9 secs Computing kpt #: 144 total cpu time spent up to now is 56.3 secs Computing kpt #: 145 total cpu time spent up to now is 56.6 secs Computing kpt #: 146 total cpu time spent up to now is 56.9 secs Computing kpt #: 147 total cpu time spent up to now is 57.3 secs Computing kpt #: 148 total cpu time spent up to now is 57.6 secs Computing kpt #: 149 total cpu time spent up to now is 57.9 secs Computing kpt #: 150 total cpu time spent up to now is 58.3 secs Computing kpt #: 151 total cpu time spent up to now is 58.6 secs Computing kpt #: 152 total cpu time spent up to now is 58.9 secs Computing kpt #: 153 total cpu time spent up to now is 59.3 secs Computing kpt #: 154 total cpu time spent up to now is 59.7 secs Computing kpt #: 155 total cpu time spent up to now is 60.0 secs Computing kpt #: 156 total cpu time spent up to now is 60.4 secs Computing kpt #: 157 total cpu time spent up to now is 60.8 secs Computing kpt #: 158 total cpu time spent up to now is 61.2 secs Computing kpt #: 159 total cpu time spent up to now is 61.6 secs Computing kpt #: 160 total cpu time spent up to now is 62.0 secs Computing kpt #: 161 total cpu time spent up to now is 62.4 secs Computing kpt #: 162 total cpu time spent up to now is 62.7 secs Computing kpt #: 163 total cpu time spent up to now is 63.1 secs Computing kpt #: 164 total cpu time spent up to now is 63.5 secs Computing kpt #: 165 total cpu time spent up to now is 63.8 secs Computing kpt #: 166 total cpu time spent up to now is 64.2 secs Computing kpt #: 167 total cpu time spent up to now is 64.5 secs Computing kpt #: 168 total cpu time spent up to now is 64.9 secs Computing kpt #: 169 total cpu time spent up to now is 65.3 secs Computing kpt #: 170 total cpu time spent up to now is 65.7 secs Computing kpt #: 171 total cpu time spent up to now is 66.1 secs Computing kpt #: 172 total cpu time spent up to now is 66.5 secs Computing kpt #: 173 total cpu time spent up to now is 66.9 secs Computing kpt #: 174 total cpu time spent up to now is 67.3 secs Computing kpt #: 175 total cpu time spent up to now is 67.6 secs Computing kpt #: 176 total cpu time spent up to now is 68.1 secs Computing kpt #: 177 total cpu time spent up to now is 68.4 secs Computing kpt #: 178 total cpu time spent up to now is 68.8 secs Computing kpt #: 179 total cpu time spent up to now is 69.3 secs Computing kpt #: 180 total cpu time spent up to now is 69.7 secs Computing kpt #: 181 total cpu time spent up to now is 70.1 secs Computing kpt #: 182 total cpu time spent up to now is 70.5 secs Computing kpt #: 183 total cpu time spent up to now is 70.9 secs Computing kpt #: 184 total cpu time spent up to now is 71.3 secs Computing kpt #: 185 total cpu time spent up to now is 71.7 secs Computing kpt #: 186 total cpu time spent up to now is 72.1 secs Computing kpt #: 187 total cpu time spent up to now is 72.5 secs Computing kpt #: 188 total cpu time spent up to now is 72.9 secs Computing kpt #: 189 total cpu time spent up to now is 73.3 secs Computing kpt #: 190 total cpu time spent up to now is 73.7 secs Computing kpt #: 191 total cpu time spent up to now is 74.1 secs Computing kpt #: 192 total cpu time spent up to now is 74.5 secs Computing kpt #: 193 total cpu time spent up to now is 74.9 secs Computing kpt #: 194 total cpu time spent up to now is 75.3 secs Computing kpt #: 195 total cpu time spent up to now is 75.7 secs Computing kpt #: 196 total cpu time spent up to now is 76.1 secs Computing kpt #: 197 total cpu time spent up to now is 76.5 secs Computing kpt #: 198 total cpu time spent up to now is 76.8 secs Computing kpt #: 199 total cpu time spent up to now is 77.2 secs Computing kpt #: 200 total cpu time spent up to now is 77.7 secs Computing kpt #: 201 total cpu time spent up to now is 78.1 secs Computing kpt #: 202 total cpu time spent up to now is 78.5 secs Computing kpt #: 203 total cpu time spent up to now is 78.9 secs Computing kpt #: 204 total cpu time spent up to now is 79.3 secs Computing kpt #: 205 total cpu time spent up to now is 79.7 secs Computing kpt #: 206 total cpu time spent up to now is 80.1 secs Computing kpt #: 207 total cpu time spent up to now is 80.5 secs Computing kpt #: 208 total cpu time spent up to now is 80.9 secs Computing kpt #: 209 total cpu time spent up to now is 81.4 secs Computing kpt #: 210 total cpu time spent up to now is 81.8 secs Computing kpt #: 211 total cpu time spent up to now is 82.2 secs Computing kpt #: 212 total cpu time spent up to now is 82.6 secs Computing kpt #: 213 total cpu time spent up to now is 83.0 secs Computing kpt #: 214 total cpu time spent up to now is 83.4 secs Computing kpt #: 215 total cpu time spent up to now is 83.8 secs Computing kpt #: 216 total cpu time spent up to now is 84.1 secs Computing kpt #: 217 total cpu time spent up to now is 84.5 secs Computing kpt #: 218 total cpu time spent up to now is 84.8 secs Computing kpt #: 219 total cpu time spent up to now is 85.3 secs Computing kpt #: 220 total cpu time spent up to now is 85.7 secs Computing kpt #: 221 total cpu time spent up to now is 86.1 secs Computing kpt #: 222 total cpu time spent up to now is 86.5 secs Computing kpt #: 223 total cpu time spent up to now is 86.9 secs Computing kpt #: 224 total cpu time spent up to now is 87.3 secs Computing kpt #: 225 total cpu time spent up to now is 87.7 secs Computing kpt #: 226 total cpu time spent up to now is 88.1 secs Computing kpt #: 227 total cpu time spent up to now is 88.5 secs Computing kpt #: 228 total cpu time spent up to now is 88.9 secs Computing kpt #: 229 total cpu time spent up to now is 89.3 secs Computing kpt #: 230 total cpu time spent up to now is 89.7 secs Computing kpt #: 231 total cpu time spent up to now is 90.2 secs Computing kpt #: 232 total cpu time spent up to now is 90.5 secs Computing kpt #: 233 total cpu time spent up to now is 90.9 secs Computing kpt #: 234 total cpu time spent up to now is 91.3 secs Computing kpt #: 235 total cpu time spent up to now is 91.6 secs Computing kpt #: 236 total cpu time spent up to now is 92.0 secs Computing kpt #: 237 total cpu time spent up to now is 92.5 secs Computing kpt #: 238 total cpu time spent up to now is 92.9 secs Computing kpt #: 239 total cpu time spent up to now is 93.2 secs Computing kpt #: 240 total cpu time spent up to now is 93.6 secs Computing kpt #: 241 total cpu time spent up to now is 93.9 secs Computing kpt #: 242 total cpu time spent up to now is 94.3 secs Computing kpt #: 243 total cpu time spent up to now is 94.6 secs Computing kpt #: 244 total cpu time spent up to now is 94.9 secs Computing kpt #: 245 total cpu time spent up to now is 95.2 secs Computing kpt #: 246 total cpu time spent up to now is 95.6 secs Computing kpt #: 247 total cpu time spent up to now is 95.9 secs Computing kpt #: 248 total cpu time spent up to now is 96.3 secs Computing kpt #: 249 total cpu time spent up to now is 96.7 secs Computing kpt #: 250 total cpu time spent up to now is 97.0 secs Computing kpt #: 251 total cpu time spent up to now is 97.4 secs Computing kpt #: 252 total cpu time spent up to now is 97.7 secs Computing kpt #: 253 total cpu time spent up to now is 98.1 secs Computing kpt #: 254 total cpu time spent up to now is 98.5 secs Computing kpt #: 255 total cpu time spent up to now is 98.8 secs Computing kpt #: 256 total cpu time spent up to now is 99.2 secs Computing kpt #: 257 total cpu time spent up to now is 99.5 secs Computing kpt #: 258 total cpu time spent up to now is 99.9 secs Computing kpt #: 259 total cpu time spent up to now is 100.3 secs Computing kpt #: 260 total cpu time spent up to now is 100.7 secs Computing kpt #: 261 total cpu time spent up to now is 101.0 secs Computing kpt #: 262 total cpu time spent up to now is 101.5 secs Computing kpt #: 263 total cpu time spent up to now is 101.8 secs Computing kpt #: 264 total cpu time spent up to now is 102.3 secs Computing kpt #: 265 total cpu time spent up to now is 102.7 secs Computing kpt #: 266 total cpu time spent up to now is 103.0 secs Computing kpt #: 267 total cpu time spent up to now is 103.4 secs Computing kpt #: 268 total cpu time spent up to now is 103.7 secs Computing kpt #: 269 total cpu time spent up to now is 104.1 secs Computing kpt #: 270 total cpu time spent up to now is 104.5 secs Computing kpt #: 271 total cpu time spent up to now is 104.9 secs Computing kpt #: 272 total cpu time spent up to now is 105.3 secs Computing kpt #: 273 total cpu time spent up to now is 105.7 secs Computing kpt #: 274 total cpu time spent up to now is 106.1 secs Computing kpt #: 275 total cpu time spent up to now is 106.5 secs Computing kpt #: 276 total cpu time spent up to now is 106.9 secs Computing kpt #: 277 total cpu time spent up to now is 107.3 secs Computing kpt #: 278 total cpu time spent up to now is 107.7 secs Computing kpt #: 279 total cpu time spent up to now is 108.1 secs Computing kpt #: 280 total cpu time spent up to now is 108.5 secs Computing kpt #: 281 total cpu time spent up to now is 108.9 secs Computing kpt #: 282 total cpu time spent up to now is 109.3 secs Computing kpt #: 283 total cpu time spent up to now is 109.7 secs Computing kpt #: 284 total cpu time spent up to now is 110.1 secs Computing kpt #: 285 total cpu time spent up to now is 110.5 secs Computing kpt #: 286 total cpu time spent up to now is 110.9 secs Computing kpt #: 287 total cpu time spent up to now is 111.3 secs Computing kpt #: 288 total cpu time spent up to now is 111.7 secs Computing kpt #: 289 total cpu time spent up to now is 112.1 secs Computing kpt #: 290 total cpu time spent up to now is 112.5 secs Computing kpt #: 291 total cpu time spent up to now is 112.9 secs Computing kpt #: 292 total cpu time spent up to now is 113.3 secs Computing kpt #: 293 total cpu time spent up to now is 113.7 secs Computing kpt #: 294 total cpu time spent up to now is 114.2 secs Computing kpt #: 295 total cpu time spent up to now is 114.6 secs Computing kpt #: 296 total cpu time spent up to now is 115.0 secs Computing kpt #: 297 total cpu time spent up to now is 115.4 secs Computing kpt #: 298 total cpu time spent up to now is 115.8 secs Computing kpt #: 299 total cpu time spent up to now is 116.2 secs Computing kpt #: 300 total cpu time spent up to now is 116.6 secs Computing kpt #: 301 total cpu time spent up to now is 116.9 secs Computing kpt #: 302 total cpu time spent up to now is 117.3 secs Computing kpt #: 303 total cpu time spent up to now is 117.7 secs Computing kpt #: 304 total cpu time spent up to now is 118.1 secs Computing kpt #: 305 total cpu time spent up to now is 118.5 secs Computing kpt #: 306 total cpu time spent up to now is 118.9 secs Computing kpt #: 307 total cpu time spent up to now is 119.3 secs Computing kpt #: 308 total cpu time spent up to now is 119.7 secs Computing kpt #: 309 total cpu time spent up to now is 120.1 secs Computing kpt #: 310 total cpu time spent up to now is 120.5 secs Computing kpt #: 311 total cpu time spent up to now is 120.9 secs Computing kpt #: 312 total cpu time spent up to now is 121.3 secs Computing kpt #: 313 total cpu time spent up to now is 121.7 secs Computing kpt #: 314 total cpu time spent up to now is 122.1 secs Computing kpt #: 315 total cpu time spent up to now is 122.5 secs Computing kpt #: 316 total cpu time spent up to now is 123.0 secs Computing kpt #: 317 total cpu time spent up to now is 123.4 secs Computing kpt #: 318 total cpu time spent up to now is 123.7 secs Computing kpt #: 319 total cpu time spent up to now is 124.1 secs Computing kpt #: 320 total cpu time spent up to now is 124.5 secs Computing kpt #: 321 total cpu time spent up to now is 124.9 secs Computing kpt #: 322 total cpu time spent up to now is 125.3 secs Computing kpt #: 323 total cpu time spent up to now is 125.7 secs Computing kpt #: 324 total cpu time spent up to now is 126.1 secs Computing kpt #: 325 total cpu time spent up to now is 126.5 secs Computing kpt #: 326 total cpu time spent up to now is 126.9 secs Computing kpt #: 327 total cpu time spent up to now is 127.3 secs Computing kpt #: 328 total cpu time spent up to now is 127.7 secs Computing kpt #: 329 total cpu time spent up to now is 128.1 secs Computing kpt #: 330 total cpu time spent up to now is 128.6 secs Computing kpt #: 331 total cpu time spent up to now is 128.9 secs Computing kpt #: 332 total cpu time spent up to now is 129.4 secs Computing kpt #: 333 total cpu time spent up to now is 129.8 secs Computing kpt #: 334 total cpu time spent up to now is 130.2 secs ethr = 5.00E-08, avg # of iterations = 14.9 total cpu time spent up to now is 130.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8932 -39.8932 -8.2186 -8.2186 -8.2186 -8.2186 -7.3962 -7.3962 -7.3570 -7.3570 -7.3570 -7.3570 -3.5623 -3.5623 6.9432 6.9432 7.1832 7.1832 7.4591 7.4591 7.4591 7.4591 8.7542 8.7542 9.0705 9.0705 9.0705 9.0705 k = 0.0100-0.0058 0.0082 ( 7399 PWs) bands (ev): -39.8932 -39.8932 -8.2187 -8.2187 -8.2184 -8.2184 -7.3962 -7.3962 -7.3571 -7.3571 -7.3568 -7.3568 -3.5611 -3.5611 6.8935 6.8935 7.1986 7.1986 7.4474 7.4474 7.4834 7.4834 8.7628 8.7628 9.0736 9.0736 9.0810 9.0810 k = 0.0200-0.0115 0.0163 ( 7439 PWs) bands (ev): -39.8932 -39.8932 -8.2188 -8.2188 -8.2183 -8.2183 -7.3961 -7.3961 -7.3573 -7.3573 -7.3566 -7.3566 -3.5572 -3.5572 6.7863 6.7863 7.2044 7.2044 7.4136 7.4136 7.5556 7.5556 8.7858 8.7858 9.0843 9.0843 9.1119 9.1119 k = 0.0300-0.0173 0.0245 ( 7463 PWs) bands (ev): -39.8932 -39.8932 -8.2190 -8.2190 -8.2181 -8.2181 -7.3961 -7.3961 -7.3575 -7.3575 -7.3565 -7.3565 -3.5509 -3.5509 6.6590 6.6590 7.1797 7.1797 7.3609 7.3609 7.6605 7.6605 8.8161 8.8161 9.1069 9.1069 9.1614 9.1614 k = 0.0400-0.0231 0.0327 ( 7471 PWs) bands (ev): -39.8932 -39.8932 -8.2191 -8.2191 -8.2179 -8.2179 -7.3960 -7.3960 -7.3576 -7.3576 -7.3563 -7.3563 -3.5419 -3.5419 6.5235 6.5235 7.1325 7.1325 7.2934 7.2934 7.7801 7.7801 8.8441 8.8441 9.1472 9.1472 9.2271 9.2271 k = 0.0500-0.0289 0.0408 ( 7479 PWs) bands (ev): -39.8932 -39.8932 -8.2192 -8.2192 -8.2177 -8.2177 -7.3960 -7.3960 -7.3578 -7.3578 -7.3562 -7.3562 -3.5305 -3.5305 6.3840 6.3840 7.0703 7.0703 7.2150 7.2150 7.9046 7.9046 8.8630 8.8630 9.2086 9.2086 9.3065 9.3065 k = 0.0600-0.0346 0.0490 ( 7479 PWs) bands (ev): -39.8932 -39.8932 -8.2194 -8.2194 -8.2175 -8.2175 -7.3959 -7.3959 -7.3579 -7.3579 -7.3560 -7.3560 -3.5165 -3.5165 6.2423 6.2423 6.9976 6.9976 7.1287 7.1287 8.0288 8.0288 8.8725 8.8725 9.2896 9.2896 9.3972 9.3972 k = 0.0700-0.0404 0.0572 ( 7487 PWs) bands (ev): -39.8932 -39.8932 -8.2195 -8.2195 -8.2172 -8.2172 -7.3958 -7.3958 -7.3580 -7.3580 -7.3559 -7.3559 -3.4999 -3.4999 6.0993 6.0993 6.9176 6.9176 7.0371 7.0371 8.1490 8.1490 8.8761 8.8761 9.3853 9.3853 9.4970 9.4970 k = 0.0800-0.0462 0.0653 ( 7487 PWs) bands (ev): -39.8932 -39.8932 -8.2197 -8.2197 -8.2169 -8.2169 -7.3957 -7.3957 -7.3580 -7.3580 -7.3557 -7.3557 -3.4809 -3.4809 5.9556 5.9556 6.8323 6.8323 6.9418 6.9418 8.2612 8.2612 8.8788 8.8788 9.4916 9.4916 9.6043 9.6043 k = 0.0900-0.0520 0.0735 ( 7487 PWs) bands (ev): -39.8932 -39.8932 -8.2199 -8.2199 -8.2166 -8.2166 -7.3957 -7.3957 -7.3581 -7.3581 -7.3556 -7.3556 -3.4593 -3.4593 5.8114 5.8114 6.7433 6.7433 6.8444 6.8444 8.3604 8.3604 8.8861 8.8861 9.6054 9.6054 9.7175 9.7175 k = 0.1000-0.0577 0.0816 ( 7483 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2200 -8.2162 -8.2162 -7.3956 -7.3956 -7.3581 -7.3581 -7.3554 -7.3554 -3.4352 -3.4352 5.6669 5.6669 6.6519 6.6519 6.7458 6.7458 8.4398 8.4398 8.9046 8.9046 9.7246 9.7246 9.8357 9.8357 k = 0.1100-0.0635 0.0898 ( 7483 PWs) bands (ev): -39.8932 -39.8932 -8.2202 -8.2202 -8.2158 -8.2158 -7.3956 -7.3956 -7.3581 -7.3581 -7.3553 -7.3553 -3.4087 -3.4087 5.5223 5.5223 6.5590 6.5590 6.6467 6.6467 8.4932 8.4932 8.9397 8.9397 9.8478 9.8478 9.9579 9.9579 k = 0.1200-0.0693 0.0980 ( 7495 PWs) bands (ev): -39.8932 -39.8932 -8.2204 -8.2204 -8.2154 -8.2154 -7.3955 -7.3955 -7.3580 -7.3580 -7.3551 -7.3551 -3.3797 -3.3797 5.3777 5.3777 6.4654 6.4654 6.5477 6.5477 8.5196 8.5196 8.9913 8.9913 9.9741 9.9741 10.0833 10.0833 k = 0.1300-0.0751 0.1061 ( 7511 PWs) bands (ev): -39.8932 -39.8932 -8.2207 -8.2207 -8.2150 -8.2150 -7.3955 -7.3955 -7.3579 -7.3579 -7.3550 -7.3550 -3.3482 -3.3482 5.2331 5.2331 6.3716 6.3716 6.4494 6.4494 8.5243 8.5243 9.0522 9.0522 10.1026 10.1026 10.2115 10.2115 k = 0.1400-0.0808 0.1143 ( 7503 PWs) bands (ev): -39.8932 -39.8932 -8.2209 -8.2209 -8.2145 -8.2145 -7.3956 -7.3956 -7.3577 -7.3577 -7.3548 -7.3548 -3.3143 -3.3143 5.0886 5.0886 6.2781 6.2781 6.3519 6.3519 8.5144 8.5144 9.1136 9.1136 10.2327 10.2327 10.3420 10.3420 k = 0.1500-0.0866 0.1225 ( 7499 PWs) bands (ev): -39.8932 -39.8932 -8.2212 -8.2212 -8.2140 -8.2140 -7.3957 -7.3957 -7.3575 -7.3575 -7.3545 -7.3545 -3.2781 -3.2781 4.9443 4.9443 6.1853 6.1853 6.2557 6.2557 8.4951 8.4951 9.1680 9.1680 10.3642 10.3642 10.4743 10.4743 k = 0.1600-0.0924 0.1306 ( 7491 PWs) bands (ev): -39.8932 -39.8932 -8.2214 -8.2214 -8.2135 -8.2135 -7.3958 -7.3958 -7.3573 -7.3573 -7.3543 -7.3543 -3.2394 -3.2394 4.8002 4.8002 6.0936 6.0936 6.1609 6.1609 8.4700 8.4700 9.2101 9.2101 10.4966 10.4966 10.6081 10.6081 k = 0.1700-0.0981 0.1388 ( 7487 PWs) bands (ev): -39.8931 -39.8931 -8.2217 -8.2217 -8.2130 -8.2130 -7.3959 -7.3959 -7.3571 -7.3571 -7.3539 -7.3539 -3.1983 -3.1983 4.6563 4.6563 6.0030 6.0030 6.0678 6.0678 8.4409 8.4409 9.2368 9.2368 10.6297 10.6297 10.7433 10.7433 k = 0.1800-0.1039 0.1470 ( 7487 PWs) bands (ev): -39.8931 -39.8931 -8.2220 -8.2220 -8.2124 -8.2124 -7.3961 -7.3961 -7.3568 -7.3568 -7.3536 -7.3536 -3.1550 -3.1550 4.5127 4.5127 5.9140 5.9140 5.9765 5.9765 8.4090 8.4090 9.2462 9.2462 10.7634 10.7634 10.8796 10.8796 k = 0.1900-0.1097 0.1551 ( 7479 PWs) bands (ev): -39.8931 -39.8931 -8.2223 -8.2223 -8.2119 -8.2119 -7.3964 -7.3964 -7.3566 -7.3566 -7.3531 -7.3531 -3.1093 -3.1093 4.3694 4.3694 5.8266 5.8266 5.8871 5.8871 8.3753 8.3753 9.2385 9.2385 10.8975 10.8975 11.0168 11.0168 k = 0.2000-0.1155 0.1633 ( 7475 PWs) bands (ev): -39.8931 -39.8931 -8.2226 -8.2226 -8.2113 -8.2113 -7.3966 -7.3966 -7.3563 -7.3563 -7.3525 -7.3525 -3.0614 -3.0614 4.2265 4.2265 5.7411 5.7411 5.7997 5.7997 8.3402 8.3402 9.2147 9.2147 11.0320 11.0320 11.1548 11.1548 k = 0.2100-0.1212 0.1715 ( 7475 PWs) bands (ev): -39.8931 -39.8931 -8.2229 -8.2229 -8.2107 -8.2107 -7.3969 -7.3969 -7.3561 -7.3561 -7.3519 -7.3519 -3.0112 -3.0112 4.0839 4.0839 5.6575 5.6575 5.7146 5.7146 8.3041 8.3041 9.1770 9.1770 11.1669 11.1669 11.2936 11.2936 k = 0.2200-0.1270 0.1796 ( 7467 PWs) bands (ev): -39.8931 -39.8931 -8.2232 -8.2232 -8.2101 -8.2101 -7.3973 -7.3973 -7.3559 -7.3559 -7.3512 -7.3512 -2.9589 -2.9589 3.9418 3.9418 5.5760 5.5760 5.6317 5.6317 8.2672 8.2672 9.1282 9.1282 11.3023 11.3023 11.4329 11.4329 k = 0.2300-0.1328 0.1878 ( 7475 PWs) bands (ev): -39.8931 -39.8931 -8.2235 -8.2235 -8.2095 -8.2095 -7.3977 -7.3977 -7.3558 -7.3558 -7.3504 -7.3504 -2.9044 -2.9044 3.8002 3.8002 5.4967 5.4967 5.5512 5.5512 8.2297 8.2297 9.0708 9.0708 11.4382 11.4382 11.5728 11.5728 k = 0.2400-0.1386 0.1960 ( 7475 PWs) bands (ev): -39.8931 -39.8931 -8.2239 -8.2239 -8.2089 -8.2089 -7.3981 -7.3981 -7.3556 -7.3556 -7.3495 -7.3495 -2.8479 -2.8479 3.6592 3.6592 5.4197 5.4197 5.4731 5.4731 8.1916 8.1916 9.0075 9.0075 11.5747 11.5747 11.7132 11.7132 k = 0.2500-0.1443 0.2041 ( 7523 PWs) bands (ev): -39.8931 -39.8931 -8.2242 -8.2242 -8.2083 -8.2083 -7.3985 -7.3985 -7.3554 -7.3554 -7.3486 -7.3486 -2.7893 -2.7893 3.5189 3.5189 5.3451 5.3451 5.3974 5.3974 8.1532 8.1532 8.9404 8.9404 11.7118 11.7118 11.8541 11.8541 k = 0.2600-0.1501 0.2123 ( 7467 PWs) bands (ev): -39.8931 -39.8931 -8.2245 -8.2245 -8.2077 -8.2077 -7.3990 -7.3990 -7.3553 -7.3553 -7.3476 -7.3476 -2.7288 -2.7288 3.3794 3.3794 5.2729 5.2729 5.3244 5.3244 8.1143 8.1143 8.8714 8.8714 11.8495 11.8495 11.9955 11.9955 k = 0.2700-0.1559 0.2205 ( 7467 PWs) bands (ev): -39.8931 -39.8931 -8.2249 -8.2249 -8.2071 -8.2071 -7.3994 -7.3994 -7.3551 -7.3551 -7.3466 -7.3466 -2.6665 -2.6665 3.2408 3.2408 5.2033 5.2033 5.2539 5.2539 8.0750 8.0750 8.8021 8.8021 11.9878 11.9878 12.1374 12.1374 k = 0.2800-0.1617 0.2286 ( 7467 PWs) bands (ev): -39.8931 -39.8931 -8.2252 -8.2252 -8.2065 -8.2065 -7.3999 -7.3999 -7.3550 -7.3550 -7.3456 -7.3456 -2.6024 -2.6024 3.1032 3.1032 5.1362 5.1362 5.1861 5.1861 8.0354 8.0354 8.7337 8.7337 12.1268 12.1268 12.2798 12.2798 k = 0.2900-0.1674 0.2368 ( 7471 PWs) bands (ev): -39.8931 -39.8931 -8.2255 -8.2255 -8.2059 -8.2059 -7.4004 -7.4004 -7.3548 -7.3548 -7.3445 -7.3445 -2.5366 -2.5366 2.9667 2.9667 5.0718 5.0718 5.1210 5.1210 7.9955 7.9955 8.6673 8.6673 12.2666 12.2666 12.4228 12.4228 k = 0.3000-0.1732 0.2449 ( 7463 PWs) bands (ev): -39.8930 -39.8930 -8.2259 -8.2259 -8.2053 -8.2053 -7.4009 -7.4009 -7.3547 -7.3547 -7.3435 -7.3435 -2.4692 -2.4692 2.8315 2.8315 5.0101 5.0101 5.0587 5.0587 7.9552 7.9552 8.6035 8.6035 12.4070 12.4070 12.5663 12.5663 k = 0.3100-0.1790 0.2531 ( 7463 PWs) bands (ev): -39.8930 -39.8930 -8.2262 -8.2262 -8.2047 -8.2047 -7.4014 -7.4014 -7.3545 -7.3545 -7.3424 -7.3424 -2.4004 -2.4004 2.6978 2.6978 4.9511 4.9511 4.9992 4.9992 7.9147 7.9147 8.5431 8.5431 12.5481 12.5481 12.7105 12.7105 k = 0.3200-0.1848 0.2613 ( 7463 PWs) bands (ev): -39.8930 -39.8930 -8.2265 -8.2265 -8.2042 -8.2042 -7.4019 -7.4019 -7.3544 -7.3544 -7.3413 -7.3413 -2.3304 -2.3304 2.5658 2.5658 4.8950 4.8950 4.9425 4.9425 7.8741 7.8741 8.4864 8.4864 12.6900 12.6900 12.8553 12.8553 k = 0.3300-0.1905 0.2694 ( 7463 PWs) bands (ev): -39.8930 -39.8930 -8.2268 -8.2268 -8.2036 -8.2036 -7.4023 -7.4023 -7.3542 -7.3542 -7.3403 -7.3403 -2.2592 -2.2592 2.4357 2.4357 4.8416 4.8416 4.8886 4.8886 7.8336 7.8336 8.4336 8.4336 12.8327 12.8327 13.0008 13.0008 k = 0.3400-0.1963 0.2776 ( 7451 PWs) bands (ev): -39.8930 -39.8930 -8.2271 -8.2271 -8.2031 -8.2031 -7.4028 -7.4028 -7.3541 -7.3541 -7.3392 -7.3392 -2.1871 -2.1871 2.3077 2.3077 4.7911 4.7911 4.8377 4.8377 7.7933 7.7933 8.3849 8.3849 12.9763 12.9763 13.1470 13.1470 k = 0.3500-0.2021 0.2858 ( 7455 PWs) bands (ev): -39.8930 -39.8930 -8.2274 -8.2274 -8.2026 -8.2026 -7.4033 -7.4033 -7.3540 -7.3540 -7.3382 -7.3382 -2.1144 -2.1144 2.1822 2.1822 4.7435 4.7435 4.7897 4.7897 7.7536 7.7536 8.3403 8.3403 13.1207 13.1207 13.2941 13.2941 k = 0.3600-0.2078 0.2939 ( 7447 PWs) bands (ev): -39.8930 -39.8930 -8.2277 -8.2277 -8.2021 -8.2021 -7.4037 -7.4037 -7.3538 -7.3538 -7.3373 -7.3373 -2.0414 -2.0414 2.0595 2.0595 4.6988 4.6988 4.7447 4.7447 7.7148 7.7148 8.2997 8.2997 13.2660 13.2660 13.4420 13.4420 k = 0.3700-0.2136 0.3021 ( 7443 PWs) bands (ev): -39.8930 -39.8930 -8.2280 -8.2280 -8.2017 -8.2017 -7.4041 -7.4041 -7.3537 -7.3537 -7.3363 -7.3363 -1.9683 -1.9683 1.9399 1.9399 4.6571 4.6571 4.7026 4.7026 7.6771 7.6771 8.2629 8.2629 13.4121 13.4121 13.5907 13.5907 k = 0.3800-0.2194 0.3103 ( 7444 PWs) bands (ev): -39.8930 -39.8930 -8.2282 -8.2282 -8.2012 -8.2012 -7.4045 -7.4045 -7.3535 -7.3535 -7.3354 -7.3354 -1.8955 -1.8955 1.8239 1.8239 4.6184 4.6184 4.6636 4.6636 7.6408 7.6408 8.2298 8.2298 13.5592 13.5592 13.7402 13.7402 k = 0.3900-0.2252 0.3184 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2285 -8.2285 -8.2008 -8.2008 -7.4048 -7.4048 -7.3534 -7.3534 -7.3346 -7.3346 -1.8236 -1.8236 1.7120 1.7120 4.5827 4.5827 4.6276 4.6276 7.6064 7.6064 8.2002 8.2002 13.7071 13.7071 13.8906 13.8906 k = 0.4000-0.2309 0.3266 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2287 -8.2287 -8.2004 -8.2004 -7.4052 -7.4052 -7.3533 -7.3533 -7.3338 -7.3338 -1.7531 -1.7531 1.6048 1.6048 4.5501 4.5501 4.5947 4.5947 7.5741 7.5741 8.1739 8.1739 13.8558 13.8558 14.0419 14.0419 k = 0.4100-0.2367 0.3348 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2289 -8.2289 -8.2001 -8.2001 -7.4055 -7.4055 -7.3532 -7.3532 -7.3331 -7.3331 -1.6845 -1.6845 1.5030 1.5030 4.5204 4.5204 4.5649 4.5649 7.5442 7.5442 8.1506 8.1506 14.0052 14.0052 14.1938 14.1938 k = 0.4200-0.2425 0.3429 ( 7448 PWs) bands (ev): -39.8930 -39.8930 -8.2291 -8.2291 -8.1998 -8.1998 -7.4058 -7.4058 -7.3531 -7.3531 -7.3324 -7.3324 -1.6188 -1.6188 1.4073 1.4073 4.4939 4.4939 4.5381 4.5381 7.5168 7.5168 8.1302 8.1302 14.1552 14.1552 14.3463 14.3463 k = 0.4300-0.2483 0.3511 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2292 -8.2292 -8.1995 -8.1995 -7.4060 -7.4060 -7.3530 -7.3530 -7.3318 -7.3318 -1.5567 -1.5567 1.3188 1.3188 4.4704 4.4704 4.5145 4.5145 7.4923 7.4923 8.1126 8.1126 14.3056 14.3056 14.4992 14.4992 k = 0.4400-0.2540 0.3593 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2294 -8.2294 -8.1993 -8.1993 -7.4062 -7.4062 -7.3529 -7.3529 -7.3313 -7.3313 -1.4993 -1.4993 1.2384 1.2384 4.4501 4.4501 4.4940 4.4940 7.4707 7.4707 8.0976 8.0976 14.4559 14.4559 14.6520 14.6520 k = 0.4500-0.2598 0.3674 ( 7440 PWs) bands (ev): -39.8930 -39.8930 -8.2295 -8.2295 -8.1991 -8.1991 -7.4064 -7.4064 -7.3528 -7.3528 -7.3308 -7.3308 -1.4478 -1.4478 1.1673 1.1673 4.4328 4.4328 4.4766 4.4766 7.4522 7.4522 8.0850 8.0850 14.6056 14.6056 14.8040 14.8040 k = 0.4600-0.2656 0.3756 ( 7440 PWs) bands (ev): -39.8929 -39.8929 -8.2296 -8.2296 -8.1989 -8.1989 -7.4066 -7.4066 -7.3528 -7.3528 -7.3305 -7.3305 -1.4032 -1.4032 1.1068 1.1068 4.4187 4.4187 4.4624 4.4624 7.4369 7.4369 8.0749 8.0749 14.7535 14.7535 14.9537 14.9537 k = 0.4700-0.2714 0.3838 ( 7444 PWs) bands (ev): -39.8930 -39.8930 -8.2297 -8.2297 -8.1988 -8.1988 -7.4067 -7.4067 -7.3527 -7.3527 -7.3302 -7.3302 -1.3669 -1.3669 1.0580 1.0580 4.4077 4.4077 4.4513 4.4513 7.4249 7.4249 8.0671 8.0671 14.8973 14.8973 15.0980 15.0980 k = 0.4800-0.2771 0.3919 ( 7460 PWs) bands (ev): -39.8930 -39.8930 -8.2297 -8.2297 -8.1987 -8.1987 -7.4068 -7.4068 -7.3527 -7.3527 -7.3300 -7.3300 -1.3400 -1.3400 1.0222 1.0222 4.3998 4.3998 4.4434 4.4434 7.4163 7.4163 8.0616 8.0616 15.0318 15.0318 15.2287 15.2287 k = 0.4900-0.2829 0.4001 ( 7472 PWs) bands (ev): -39.8930 -39.8930 -8.2298 -8.2298 -8.1986 -8.1986 -7.4068 -7.4068 -7.3527 -7.3527 -7.3298 -7.3298 -1.3234 -1.3234 1.0002 1.0002 4.3951 4.3951 4.4386 4.4386 7.4112 7.4112 8.0583 8.0583 15.1430 15.1430 15.3250 15.3250 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -39.8930 -39.8930 -8.2298 -8.2298 -8.1986 -8.1986 -7.4069 -7.4069 -7.3527 -7.3527 -7.3298 -7.3298 -1.3178 -1.3178 0.9929 0.9929 4.3935 4.3935 4.4371 4.4371 7.4094 7.4094 8.0572 8.0572 15.1925 15.1925 15.3580 15.3580 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -39.8930 -39.8930 -8.2298 -8.2298 -8.1986 -8.1986 -7.4069 -7.4069 -7.3527 -7.3527 -7.3298 -7.3298 -1.3178 -1.3178 0.9929 0.9929 4.3935 4.3935 4.4371 4.4371 7.4094 7.4094 8.0572 8.0572 15.1925 15.1925 15.3580 15.3580 k = 0.5000-0.2771 0.4164 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2306 -8.2290 -8.1988 -8.1983 -7.4082 -7.4054 -7.3530 -7.3523 -7.3302 -7.3295 -1.3181 -1.3169 0.9922 0.9940 4.3851 4.3961 4.4320 4.4364 7.4126 7.4216 8.0607 8.0641 15.1669 15.1869 15.3272 15.3550 k = 0.5000-0.2656 0.4246 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2313 -8.2282 -8.1990 -8.1981 -7.4096 -7.4040 -7.3533 -7.3520 -7.3307 -7.3292 -1.3178 -1.3154 0.9919 0.9956 4.3706 4.3929 4.4217 4.4300 7.4309 7.4488 8.0747 8.0815 15.1093 15.1474 15.2616 15.3144 k = 0.5000-0.2540 0.4327 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2321 -8.2275 -8.1993 -8.1978 -7.4109 -7.4026 -7.3536 -7.3517 -7.3313 -7.3290 -1.3170 -1.3134 0.9921 0.9976 4.3496 4.3839 4.4073 4.4182 7.4643 7.4905 8.0991 8.1091 15.0174 15.0702 15.1613 15.2293 k = 0.5000-0.2425 0.4409 ( 7440 PWs) bands (ev): -39.8929 -39.8929 -8.2328 -8.2267 -8.1995 -8.1976 -7.4123 -7.4011 -7.3538 -7.3513 -7.3319 -7.3289 -1.3157 -1.3109 0.9927 1.0000 4.3225 4.3686 4.3894 4.4024 7.5120 7.5461 8.1335 8.1467 14.8919 14.9561 15.0319 15.1021 k = 0.5000-0.2309 0.4491 ( 7448 PWs) bands (ev): -39.8930 -39.8929 -8.2336 -8.2260 -8.1996 -8.1973 -7.4135 -7.3996 -7.3541 -7.3509 -7.3326 -7.3289 -1.3138 -1.3078 0.9937 1.0028 4.2898 4.3466 4.3688 4.3841 7.5734 7.6146 8.1776 8.1939 14.7370 14.8108 14.8821 14.9452 k = 0.5000-0.2194 0.4572 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2343 -8.2253 -8.1998 -8.1970 -7.4148 -7.3981 -7.3543 -7.3505 -7.3334 -7.3289 -1.3114 -1.3043 0.9951 1.0060 4.2524 4.3182 4.3458 4.3642 7.6476 7.6952 8.2310 8.2503 14.5594 14.6412 14.7189 14.7713 k = 0.5000-0.2078 0.4654 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2350 -8.2246 -8.1999 -8.1967 -7.4160 -7.3966 -7.3545 -7.3501 -7.3343 -7.3290 -1.3086 -1.3004 0.9968 1.0095 4.2112 4.2847 4.3208 4.3428 7.7337 7.7870 8.2932 8.3153 14.3658 14.4534 14.5465 14.5888 k = 0.5000-0.1963 0.4736 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2357 -8.2239 -8.2001 -8.1965 -7.4172 -7.3951 -7.3548 -7.3496 -7.3352 -7.3292 -1.3054 -1.2960 0.9988 1.0133 4.1674 4.2474 4.2943 4.3199 7.8306 7.8890 8.3636 8.3884 14.1615 14.2525 14.3679 14.4020 k = 0.5000-0.1848 0.4817 ( 7444 PWs) bands (ev): -39.8929 -39.8929 -8.2363 -8.2232 -8.2002 -8.1962 -7.4183 -7.3935 -7.3550 -7.3491 -7.3362 -7.3294 -1.3019 -1.2914 1.0012 1.0173 4.1219 4.2076 4.2665 4.2957 7.9376 8.0004 8.4416 8.4690 13.9500 14.0427 14.1851 14.2128 k = 0.5000-0.1732 0.4899 ( 7438 PWs) bands (ev): -39.8929 -39.8929 -8.2369 -8.2226 -8.2002 -8.1960 -7.4194 -7.3920 -7.3552 -7.3487 -7.3373 -7.3297 -1.2981 -1.2865 1.0038 1.0215 4.0755 4.1663 4.2380 4.2706 8.0538 8.1203 8.5267 8.5566 13.7341 13.8273 13.9997 14.0225 k = 0.5000-0.1617 0.4981 ( 7438 PWs) bands (ev): -39.8929 -39.8929 -8.2375 -8.2221 -8.2003 -8.1957 -7.4205 -7.3904 -7.3554 -7.3482 -7.3384 -7.3300 -1.2940 -1.2814 1.0065 1.0259 4.0291 4.1244 4.2092 4.2450 8.1783 8.2482 8.6181 8.6504 13.5154 13.6085 13.8131 13.8318 k = 0.5000-0.1501 0.5062 ( 7446 PWs) bands (ev): -39.8929 -39.8929 -8.2381 -8.2215 -8.2004 -8.1955 -7.4215 -7.3888 -7.3556 -7.3477 -7.3396 -7.3304 -1.2899 -1.2762 1.0094 1.0303 3.9833 4.0825 4.1805 4.2191 8.3106 8.3833 8.7152 8.7499 13.2951 13.3878 13.6265 13.6419 k = 0.5000-0.1386 0.5144 ( 7434 PWs) bands (ev): -39.8929 -39.8929 -8.2386 -8.2210 -8.2004 -8.1952 -7.4224 -7.3873 -7.3558 -7.3471 -7.3408 -7.3308 -1.2856 -1.2710 1.0124 1.0348 3.9388 4.0415 4.1523 4.1936 8.4499 8.5251 8.8172 8.8542 13.0743 13.1664 13.4411 13.4534 k = 0.5000-0.1270 0.5226 ( 7446 PWs) bands (ev): -39.8929 -39.8929 -8.2391 -8.2206 -8.2004 -8.1950 -7.4233 -7.3857 -7.3560 -7.3466 -7.3420 -7.3312 -1.2813 -1.2658 1.0154 1.0392 3.8961 4.0019 4.1249 4.1686 8.5958 8.6732 8.9232 8.9625 12.8536 12.9449 13.2579 13.2674 k = 0.5000-0.1155 0.5307 ( 7438 PWs) bands (ev): -39.8929 -39.8929 -8.2395 -8.2202 -8.2004 -8.1948 -7.4242 -7.3841 -7.3562 -7.3460 -7.3432 -7.3317 -1.2771 -1.2608 1.0184 1.0435 3.8557 3.9642 4.0987 4.1447 8.7477 8.8270 9.0323 9.0741 12.6335 12.7240 13.0780 13.0848 k = 0.5000-0.1039 0.5389 ( 7434 PWs) bands (ev): -39.8929 -39.8929 -8.2399 -8.2198 -8.2004 -8.1946 -7.4249 -7.3826 -7.3564 -7.3455 -7.3445 -7.3322 -1.2731 -1.2559 1.0213 1.0477 3.8179 3.9289 4.0740 4.1220 8.9052 8.9861 9.1434 9.1878 12.4144 12.5041 12.9028 12.9067 k = 0.5000-0.0924 0.5471 ( 7442 PWs) bands (ev): -39.8929 -39.8929 -8.2403 -8.2195 -8.2003 -8.1945 -7.4256 -7.3810 -7.3566 -7.3457 -7.3449 -7.3328 -1.2692 -1.2513 1.0241 1.0516 3.7833 3.8964 4.0512 4.1009 9.0678 9.1504 9.2551 9.3023 12.1968 12.2856 12.7335 12.7346 k = 0.5000-0.0808 0.5552 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2406 -8.2192 -8.2003 -8.1943 -7.4262 -7.3796 -7.3569 -7.3469 -7.3444 -7.3333 -1.2656 -1.2470 1.0267 1.0552 3.7520 3.8669 4.0304 4.0817 9.2354 9.3194 9.3660 9.4160 11.9810 12.0688 12.5699 12.5719 k = 0.5000-0.0693 0.5634 ( 7446 PWs) bands (ev): -39.8929 -39.8929 -8.2409 -8.2189 -8.2003 -8.1942 -7.4268 -7.3781 -7.3572 -7.3480 -7.3438 -7.3338 -1.2624 -1.2432 1.0291 1.0585 3.7243 3.8408 4.0119 4.0646 9.4074 9.4738 9.4928 9.5271 11.7671 11.8539 12.4148 12.4200 k = 0.5000-0.0577 0.5715 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2412 -8.2187 -8.2002 -8.1941 -7.4272 -7.3768 -7.3575 -7.3489 -7.3433 -7.3343 -1.2595 -1.2398 1.0312 1.0613 3.7006 3.8183 3.9959 4.0498 9.5759 9.5838 9.6324 9.6707 11.5556 11.6412 12.2720 12.2805 k = 0.5000-0.0462 0.5797 ( 7468 PWs) bands (ev): -39.8930 -39.8930 -8.2414 -8.2186 -8.2002 -8.1940 -7.4276 -7.3755 -7.3579 -7.3498 -7.3428 -7.3348 -1.2571 -1.2370 1.0330 1.0638 3.6809 3.7997 3.9827 4.0374 9.6692 9.7292 9.7638 9.8525 11.3468 11.4309 12.1447 12.1567 k = 0.5000-0.0346 0.5879 ( 7472 PWs) bands (ev): -39.8930 -39.8930 -8.2415 -8.2184 -8.2002 -8.1939 -7.4279 -7.3745 -7.3582 -7.3504 -7.3423 -7.3353 -1.2552 -1.2347 1.0344 1.0657 3.6654 3.7850 3.9722 4.0276 9.7493 9.8128 9.9471 10.0381 11.1411 11.2230 12.0373 12.0528 k = 0.5000-0.0231 0.5960 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2416 -8.2183 -8.2002 -8.1938 -7.4281 -7.3736 -7.3586 -7.3509 -7.3420 -7.3356 -1.2538 -1.2331 1.0354 1.0671 3.6542 3.7745 3.9646 4.0206 9.8117 9.8782 10.1327 10.2273 10.9396 11.0180 11.9549 11.9735 k = 0.5000-0.0115 0.6042 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2001 -8.1938 -7.4283 -7.3731 -7.3588 -7.3512 -7.3417 -7.3359 -1.2530 -1.2321 1.0360 1.0679 3.6475 3.7681 3.9600 4.0163 9.8516 9.9203 10.3160 10.4199 10.7466 10.8158 11.9027 11.9234 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2001 -8.1938 -7.4283 -7.3729 -7.3589 -7.3513 -7.3416 -7.3360 -1.2527 -1.2318 1.0362 1.0682 3.6453 3.7660 3.9585 4.0149 9.8654 9.9348 10.4432 10.6058 10.6163 10.6267 11.8848 11.9063 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2001 -8.1938 -7.4283 -7.3729 -7.3589 -7.3513 -7.3416 -7.3360 -1.2527 -1.2318 1.0362 1.0682 3.6453 3.7660 3.9585 4.0149 9.8654 9.9348 10.4432 10.6058 10.6163 10.6267 11.8848 11.9063 k = 0.4931 0.0120 0.6124 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2002 -8.1938 -7.4283 -7.3730 -7.3589 -7.3513 -7.3417 -7.3359 -1.2539 -1.2330 1.0370 1.0689 3.6441 3.7616 3.9670 4.0203 9.8507 9.9171 10.3774 10.4863 10.6934 10.7555 11.8955 11.9181 k = 0.4861 0.0241 0.6124 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2416 -8.2183 -8.2002 -8.1938 -7.4282 -7.3733 -7.3588 -7.3512 -7.3418 -7.3358 -1.2572 -1.2365 1.0391 1.0708 3.6398 3.7490 3.9917 4.0372 9.7990 9.8520 10.2969 10.3832 10.8229 10.8969 11.9258 11.9499 k = 0.4792 0.0361 0.6124 ( 7468 PWs) bands (ev): -39.8930 -39.8930 -8.2415 -8.2184 -8.2003 -8.1938 -7.4280 -7.3738 -7.3587 -7.3511 -7.3419 -7.3356 -1.2623 -1.2419 1.0419 1.0734 3.6322 3.7308 4.0297 4.0655 9.7042 9.7358 10.2521 10.3154 10.9624 11.0413 11.9729 11.9976 k = 0.4722 0.0481 0.6124 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2414 -8.2185 -8.2005 -8.1938 -7.4277 -7.3745 -7.3585 -7.3509 -7.3421 -7.3354 -1.2688 -1.2487 1.0452 1.0764 3.6216 3.7100 4.0775 4.1046 9.5741 9.5864 10.2334 10.2779 11.1066 11.1884 12.0342 12.0585 k = 0.4653 0.0601 0.6124 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2412 -8.2186 -8.2006 -8.1937 -7.4273 -7.3753 -7.3583 -7.3506 -7.3422 -7.3351 -1.2763 -1.2566 1.0487 1.0796 3.6089 3.6883 4.1328 4.1534 9.4219 9.4232 10.2269 10.2587 11.2541 11.3380 12.1075 12.1304 k = 0.4583 0.0722 0.6124 ( 7461 PWs) bands (ev): -39.8930 -39.8930 -8.2410 -8.2188 -8.2009 -8.1937 -7.4269 -7.3762 -7.3582 -7.3504 -7.3424 -7.3348 -1.2845 -1.2652 1.0522 1.0828 3.5949 3.6669 4.1936 4.2103 9.2526 9.2627 10.2251 10.2487 11.4042 11.4900 12.1908 12.2119 k = 0.4514 0.0842 0.6124 ( 7453 PWs) bands (ev): -39.8930 -39.8930 -8.2407 -8.2190 -8.2011 -8.1937 -7.4264 -7.3772 -7.3580 -7.3501 -7.3426 -7.3346 -1.2931 -1.2742 1.0555 1.0857 3.5804 3.6463 4.2585 4.2739 9.0839 9.0996 10.2248 10.2428 11.5567 11.6442 12.2826 12.3014 k = 0.4444 0.0962 0.6124 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2404 -8.2192 -8.2013 -8.1936 -7.4259 -7.3782 -7.3579 -7.3497 -7.3428 -7.3343 -1.3018 -1.2833 1.0584 1.0884 3.5661 3.6270 4.3267 4.3421 8.9191 8.9384 10.2247 10.2388 11.7112 11.8003 12.3814 12.3979 k = 0.4375 0.1083 0.6124 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2401 -8.2194 -8.2015 -8.1935 -7.4253 -7.3793 -7.3578 -7.3494 -7.3429 -7.3340 -1.3104 -1.2922 1.0610 1.0907 3.5523 3.6091 4.3970 4.4130 8.7606 8.7820 10.2244 10.2355 11.8672 11.9581 12.4859 12.5001 k = 0.4306 0.1203 0.6124 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2398 -8.2197 -8.2018 -8.1935 -7.4248 -7.3804 -7.3577 -7.3491 -7.3430 -7.3337 -1.3185 -1.3008 1.0632 1.0927 3.5393 3.5929 4.4681 4.4847 8.6105 8.6328 10.2236 10.2326 12.0244 12.1172 12.5950 12.6070 k = 0.4236 0.1323 0.6124 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2395 -8.2200 -8.2020 -8.1934 -7.4242 -7.3814 -7.3577 -7.3488 -7.3431 -7.3335 -1.3262 -1.3088 1.0650 1.0943 3.5275 3.5783 4.5386 4.5553 8.4707 8.4932 10.2225 10.2298 12.1820 12.2770 12.7071 12.7178 k = 0.4167 0.1443 0.6124 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2392 -8.2202 -8.2022 -8.1934 -7.4236 -7.3824 -7.3576 -7.3485 -7.3432 -7.3333 -1.3331 -1.3161 1.0665 1.0956 3.5169 3.5656 4.6066 4.6229 8.3433 8.3651 10.2211 10.2273 12.3393 12.4367 12.8207 12.8312 k = 0.4097 0.1564 0.6124 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2390 -8.2205 -8.2023 -8.1933 -7.4231 -7.3833 -7.3576 -7.3482 -7.3433 -7.3331 -1.3392 -1.3225 1.0677 1.0966 3.5078 3.5548 4.6700 4.6853 8.2303 8.2508 10.2196 10.2251 12.4949 12.5949 12.9340 12.9459 k = 0.4028 0.1684 0.6124 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2387 -8.2207 -8.2025 -8.1933 -7.4226 -7.3841 -7.3576 -7.3480 -7.3433 -7.3329 -1.3443 -1.3278 1.0685 1.0974 3.5003 3.5459 4.7266 4.7403 8.1340 8.1526 10.2181 10.2232 12.6466 12.7494 13.0441 13.0596 k = 0.3958 0.1804 0.6124 ( 7449 PWs) bands (ev): -39.8930 -39.8930 -8.2385 -8.2209 -8.2026 -8.1932 -7.4222 -7.3847 -7.3576 -7.3479 -7.3433 -7.3328 -1.3484 -1.3321 1.0692 1.0979 3.4943 3.5389 4.7741 4.7857 8.0564 8.0728 10.2167 10.2217 12.7903 12.8960 13.1466 13.1680 k = 0.3889 0.1925 0.6124 ( 7461 PWs) bands (ev): -39.8930 -39.8930 -8.2383 -8.2210 -8.2027 -8.1932 -7.4219 -7.3852 -7.3576 -7.3478 -7.3433 -7.3327 -1.3514 -1.3352 1.0696 1.0983 3.4900 3.5339 4.8103 4.8195 7.9996 8.0136 10.2156 10.2206 12.9183 13.0258 13.2341 13.2640 k = 0.3819 0.2045 0.6124 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2211 -8.2027 -8.1932 -7.4217 -7.3855 -7.3576 -7.3477 -7.3433 -7.3326 -1.3532 -1.3371 1.0699 1.0985 3.4874 3.5309 4.8332 4.8402 7.9649 7.9771 10.2149 10.2200 13.0151 13.1211 13.2958 13.3334 k = 0.3750 0.2165 0.6124 ( 7474 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2212 -8.2028 -8.1932 -7.4216 -7.3856 -7.3576 -7.3477 -7.3433 -7.3326 -1.3538 -1.3377 1.0699 1.0986 3.4866 3.5299 4.8410 4.8472 7.9533 7.9647 10.2147 10.2198 13.0536 13.1568 13.3192 13.3589 k = 0.3750 0.2165 0.6124 ( 7474 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2212 -8.2028 -8.1932 -7.4216 -7.3856 -7.3576 -7.3477 -7.3433 -7.3326 -1.3538 -1.3377 1.0699 1.0986 3.4866 3.5299 4.8410 4.8472 7.9533 7.9647 10.2147 10.2198 13.0536 13.1568 13.3192 13.3589 k = 0.3679 0.2124 0.6008 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2211 -8.2030 -8.1930 -7.4216 -7.3848 -7.3579 -7.3490 -7.3428 -7.3331 -1.3714 -1.3553 1.0871 1.1162 3.4603 3.5032 4.8890 4.8952 7.9803 7.9902 10.4199 10.4213 12.9193 13.0312 13.1766 13.2177 k = 0.3608 0.2083 0.5893 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2381 -8.2211 -8.2033 -8.1929 -7.4215 -7.3841 -7.3582 -7.3504 -7.3423 -7.3335 -1.3926 -1.3767 1.1074 1.1368 3.4411 3.4835 4.9391 4.9455 8.0078 8.0162 10.6205 10.6244 12.7878 12.9101 13.0348 13.0779 k = 0.3538 0.2043 0.5777 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2380 -8.2211 -8.2036 -8.1929 -7.4213 -7.3835 -7.3585 -7.3518 -7.3418 -7.3340 -1.4175 -1.4020 1.1313 1.1606 3.4291 3.4710 4.9914 4.9980 8.0356 8.0426 10.8145 10.8258 12.6594 12.7946 12.8938 12.9399 k = 0.3467 0.2002 0.5662 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2378 -8.2211 -8.2039 -8.1929 -7.4210 -7.3829 -7.3588 -7.3532 -7.3412 -7.3344 -1.4463 -1.4313 1.1592 1.1882 3.4241 3.4656 5.0458 5.0526 8.0636 8.0694 10.9994 11.0207 12.5346 12.6855 12.7540 12.8044 k = 0.3396 0.1961 0.5546 ( 7472 PWs) bands (ev): -39.8930 -39.8930 -8.2375 -8.2211 -8.2042 -8.1929 -7.4207 -7.3824 -7.3591 -7.3547 -7.3408 -7.3349 -1.4791 -1.4648 1.1914 1.2198 3.4261 3.4672 5.1022 5.1092 8.0920 8.0965 11.1697 11.2046 12.4136 12.5844 12.6154 12.6719 k = 0.3325 0.1920 0.5430 ( 7480 PWs) bands (ev): -39.8930 -39.8930 -8.2372 -8.2212 -8.2045 -8.1931 -7.4202 -7.3819 -7.3595 -7.3561 -7.3403 -7.3353 -1.5157 -1.5022 1.2282 1.2556 3.4348 3.4757 5.1605 5.1677 8.1205 8.1238 11.3182 11.3709 12.2968 12.4782 12.4930 12.5438 k = 0.3255 0.1879 0.5315 ( 7480 PWs) bands (ev): -39.8930 -39.8930 -8.2369 -8.2212 -8.2049 -8.1933 -7.4197 -7.3814 -7.3598 -7.3575 -7.3399 -7.3357 -1.5562 -1.5435 1.2696 1.2960 3.4502 3.4908 5.2206 5.2281 8.1491 8.1512 11.4364 11.5107 12.1848 12.3427 12.4123 12.4219 k = 0.3184 0.1838 0.5199 ( 7480 PWs) bands (ev): -39.8930 -39.8930 -8.2365 -8.2213 -8.2052 -8.1935 -7.4191 -7.3810 -7.3601 -7.3589 -7.3396 -7.3362 -1.6003 -1.5886 1.3160 1.3410 3.4719 3.5124 5.2825 5.2902 8.1776 8.1786 11.5167 11.6128 12.0780 12.2089 12.3097 12.3429 k = 0.3113 0.1797 0.5084 ( 7488 PWs) bands (ev): -39.8930 -39.8930 -8.2361 -8.2214 -8.2055 -8.1939 -7.4184 -7.3806 -7.3604 -7.3603 -7.3393 -7.3366 -1.6478 -1.6371 1.3674 1.3909 3.4997 3.5401 5.3459 5.3539 8.2059 8.2059 11.5559 11.6655 11.9764 12.0769 12.2124 12.2820 k = 0.3042 0.1757 0.4968 ( 7484 PWs) bands (ev): -39.8930 -39.8930 -8.2356 -8.2215 -8.2058 -8.1943 -7.4177 -7.3802 -7.3616 -7.3607 -7.3391 -7.3369 -1.6985 -1.6888 1.4239 1.4457 3.5333 3.5737 5.4109 5.4191 8.2327 8.2338 11.5581 11.6641 11.8777 11.9469 12.1344 12.2245 k = 0.2972 0.1716 0.4853 ( 7488 PWs) bands (ev): -39.8930 -39.8930 -8.2351 -8.2216 -8.2062 -8.1947 -7.4169 -7.3799 -7.3629 -7.3610 -7.3390 -7.3373 -1.7521 -1.7434 1.4853 1.5054 3.5725 3.6130 5.4772 5.4857 8.2590 8.2611 11.5325 11.6185 11.7785 11.8189 12.0720 12.1650 k = 0.2901 0.1675 0.4737 ( 7494 PWs) bands (ev): -39.8930 -39.8930 -8.2345 -8.2217 -8.2065 -8.1952 -7.4161 -7.3796 -7.3642 -7.3613 -7.3389 -7.3377 -1.8081 -1.8005 1.5518 1.5700 3.6171 3.6578 5.5448 5.5536 8.2845 8.2877 11.4891 11.5462 11.6781 11.6932 12.0145 12.1001 k = 0.2830 0.1634 0.4622 ( 7484 PWs) bands (ev): -39.8930 -39.8930 -8.2339 -8.2218 -8.2068 -8.1958 -7.4153 -7.3793 -7.3654 -7.3615 -7.3389 -7.3380 -1.8664 -1.8598 1.6232 1.6395 3.6667 3.7076 5.6134 5.6225 8.3091 8.3131 11.4355 11.4596 11.5701 11.5796 11.9540 12.0292 k = 0.2759 0.1593 0.4506 ( 7484 PWs) bands (ev): -39.8930 -39.8930 -8.2333 -8.2219 -8.2071 -8.1964 -7.4144 -7.3791 -7.3665 -7.3618 -7.3390 -7.3384 -1.9266 -1.9209 1.6995 1.7137 3.7213 3.7624 5.6831 5.6924 8.3323 8.3373 11.3643 11.3760 11.4505 11.4865 11.8879 11.9531 k = 0.2689 0.1552 0.4391 ( 7474 PWs) bands (ev): -39.8930 -39.8930 -8.2327 -8.2220 -8.2075 -8.1971 -7.4135 -7.3790 -7.3675 -7.3620 -7.3392 -7.3387 -1.9883 -1.9834 1.7805 1.7927 3.7804 3.8219 5.7535 5.7631 8.3540 8.3599 11.2630 11.3064 11.3423 11.4009 11.8165 11.8730 k = 0.2618 0.1511 0.4275 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2320 -8.2220 -8.2078 -8.1978 -7.4126 -7.3789 -7.3684 -7.3622 -7.3394 -7.3391 -2.0512 -2.0471 1.8661 1.8763 3.8440 3.8859 5.8245 5.8345 8.3739 8.3806 11.1584 11.2044 11.2702 11.3229 11.7412 11.7899 k = 0.2547 0.1471 0.4160 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2314 -8.2221 -8.2081 -8.1986 -7.4117 -7.3789 -7.3692 -7.3624 -7.3397 -7.3394 -2.1149 -2.1116 1.9563 1.9644 3.9118 3.9542 5.8959 5.9062 8.3916 8.3991 11.0524 11.0924 11.2132 11.2517 11.6631 11.7048 k = 0.2476 0.1430 0.4044 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2307 -8.2222 -8.2084 -8.1994 -7.4107 -7.3790 -7.3699 -7.3626 -7.3401 -7.3398 -2.1793 -2.1767 2.0508 2.0568 3.9837 4.0265 5.9676 5.9782 8.4070 8.4153 10.9465 10.9814 11.1615 11.1868 11.5835 11.6186 k = 0.2406 0.1389 0.3928 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2300 -8.2222 -8.2088 -8.2002 -7.4098 -7.3793 -7.3703 -7.3627 -7.3406 -7.3401 -2.2440 -2.2420 2.1496 2.1536 4.0594 4.1028 6.0394 6.0503 8.4198 8.4287 10.8416 10.8725 11.1148 11.1275 11.5036 11.5316 k = 0.2335 0.1348 0.3813 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2293 -8.2223 -8.2091 -8.2010 -7.4088 -7.3797 -7.3706 -7.3628 -7.3411 -7.3405 -2.3087 -2.3072 2.2525 2.2546 4.1388 4.1827 6.1110 6.1222 8.4297 8.4391 10.7383 10.7660 11.0730 11.0733 11.4244 11.4445 k = 0.2264 0.1307 0.3697 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2285 -8.2223 -8.2094 -8.2019 -7.4079 -7.3802 -7.3707 -7.3629 -7.3417 -7.3409 -2.3732 -2.3722 2.3595 2.3596 4.2217 4.2662 6.1822 6.1938 8.4365 8.4464 10.6369 10.6622 11.0232 11.0365 11.3472 11.3575 k = 0.2193 0.1266 0.3582 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2278 -8.2223 -8.2097 -8.2028 -7.4070 -7.3808 -7.3707 -7.3630 -7.3423 -7.3412 -2.4373 -2.4367 2.4686 2.4703 4.3081 4.3532 6.2528 6.2647 8.4402 8.4504 10.5377 10.5610 10.9758 11.0052 11.2710 11.2734 k = 0.2123 0.1226 0.3466 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2271 -8.2223 -8.2100 -8.2037 -7.4061 -7.3815 -7.3706 -7.3630 -7.3430 -7.3416 -2.5007 -2.5005 2.5814 2.5850 4.3976 4.4433 6.3226 6.3348 8.4405 8.4510 10.4408 10.4626 10.9292 10.9788 11.1852 11.2052 k = 0.2052 0.1185 0.3351 ( 7472 PWs) bands (ev): -39.8931 -39.8931 -8.2264 -8.2223 -8.2103 -8.2046 -7.4052 -7.3822 -7.3703 -7.3630 -7.3437 -7.3420 -2.5634 -2.5634 2.6980 2.7034 4.4902 4.5365 6.3914 6.4039 8.4375 8.4481 10.3465 10.3670 10.8806 10.9568 11.1007 11.1450 k = 0.1981 0.1144 0.3235 ( 7472 PWs) bands (ev): -39.8931 -39.8931 -8.2258 -8.2223 -8.2107 -8.2055 -7.4044 -7.3830 -7.3700 -7.3630 -7.3445 -7.3425 -2.6253 -2.6250 2.8183 2.8254 4.5857 4.6327 6.4589 6.4716 8.4312 8.4418 10.2548 10.2742 10.8272 10.9369 11.0193 11.0952 k = 0.1910 0.1103 0.3120 ( 7475 PWs) bands (ev): -39.8931 -39.8931 -8.2251 -8.2223 -8.2110 -8.2064 -7.4035 -7.3838 -7.3696 -7.3629 -7.3452 -7.3429 -2.6859 -2.6855 2.9421 2.9508 4.6840 4.7316 6.5248 6.5379 8.4217 8.4322 10.1657 10.1843 10.7677 10.9055 10.9540 11.0567 k = 0.1840 0.1062 0.3004 ( 7471 PWs) bands (ev): -39.8931 -39.8931 -8.2244 -8.2222 -8.2113 -8.2073 -7.4028 -7.3846 -7.3692 -7.3628 -7.3460 -7.3434 -2.7452 -2.7447 3.0694 3.0797 4.7850 4.8332 6.5891 6.6024 8.4092 8.4194 10.0795 10.0974 10.7022 10.8370 10.9296 11.0283 k = 0.1769 0.1021 0.2889 ( 7463 PWs) bands (ev): -39.8931 -39.8931 -8.2238 -8.2222 -8.2116 -8.2082 -7.4020 -7.3854 -7.3687 -7.3627 -7.3469 -7.3439 -2.8031 -2.8024 3.2001 3.2119 4.8884 4.9373 6.6514 6.6650 8.3939 8.4038 9.9960 10.0134 10.6320 10.7575 10.9189 11.0077 k = 0.1698 0.0980 0.2773 ( 7469 PWs) bands (ev): -39.8931 -39.8931 -8.2232 -8.2221 -8.2119 -8.2090 -7.4013 -7.3862 -7.3681 -7.3625 -7.3477 -7.3444 -2.8593 -2.8586 3.3341 3.3473 4.9941 5.0437 6.7116 6.7253 8.3760 8.3854 9.9155 9.9324 10.5589 10.6768 10.9106 10.9918 k = 0.1627 0.0940 0.2657 ( 7467 PWs) bands (ev): -39.8931 -39.8931 -8.2227 -8.2221 -8.2122 -8.2099 -7.4006 -7.3870 -7.3676 -7.3624 -7.3485 -7.3449 -2.9139 -2.9131 3.4713 3.4858 5.1021 5.1522 6.7694 6.7834 8.3558 8.3647 9.8378 9.8545 10.4838 10.5963 10.9017 10.9779 k = 0.1557 0.0899 0.2542 ( 7475 PWs) bands (ev): -39.8931 -39.8931 -8.2221 -8.2220 -8.2125 -8.2107 -7.4000 -7.3877 -7.3670 -7.3622 -7.3493 -7.3454 -2.9666 -2.9658 3.6115 3.6272 5.2120 5.2627 6.8248 6.8389 8.3336 8.3419 9.7631 9.7796 10.4075 10.5163 10.8899 10.9632 k = 0.1486 0.0858 0.2426 ( 7475 PWs) bands (ev): -39.8931 -39.8931 -8.2219 -8.2216 -8.2128 -8.2115 -7.3994 -7.3885 -7.3664 -7.3619 -7.3501 -7.3460 -3.0175 -3.0167 3.7548 3.7716 5.3237 5.3750 6.8775 6.8918 8.3097 8.3172 9.6914 9.7077 10.3307 10.4368 10.8728 10.9449 k = 0.1415 0.0817 0.2311 ( 7483 PWs) bands (ev): -39.8931 -39.8931 -8.2218 -8.2211 -8.2131 -8.2122 -7.3989 -7.3892 -7.3658 -7.3617 -7.3509 -7.3466 -3.0665 -3.0657 3.9010 3.9189 5.4371 5.4889 6.9275 6.9419 8.2843 8.2911 9.6226 9.6390 10.2535 10.3578 10.8479 10.9201 k = 0.1344 0.0776 0.2195 ( 7497 PWs) bands (ev): -39.8931 -39.8931 -8.2216 -8.2207 -8.2134 -8.2130 -7.3984 -7.3899 -7.3652 -7.3614 -7.3517 -7.3472 -3.1133 -3.1126 4.0499 4.0688 5.5519 5.6042 6.9746 6.9892 8.2578 8.2637 9.5569 9.5733 10.1762 10.2793 10.8125 10.8860 k = 0.1274 0.0735 0.2080 ( 7501 PWs) bands (ev): -39.8931 -39.8931 -8.2215 -8.2203 -8.2137 -8.2137 -7.3979 -7.3906 -7.3646 -7.3611 -7.3524 -7.3478 -3.1582 -3.1575 4.2016 4.2212 5.6679 5.7206 7.0189 7.0335 8.2302 8.2352 9.4942 9.5108 10.0989 10.2011 10.7643 10.8398 k = 0.1203 0.0694 0.1964 ( 7497 PWs) bands (ev): -39.8932 -39.8932 -8.2214 -8.2200 -8.2143 -8.2140 -7.3975 -7.3912 -7.3639 -7.3608 -7.3531 -7.3484 -3.2008 -3.2002 4.3558 4.3761 5.7848 5.8379 7.0602 7.0749 8.2018 8.2058 9.4344 9.4514 10.0216 10.1233 10.7013 10.7794 k = 0.1132 0.0654 0.1849 ( 7501 PWs) bands (ev): -39.8932 -39.8932 -8.2212 -8.2196 -8.2149 -8.2143 -7.3972 -7.3918 -7.3633 -7.3605 -7.3538 -7.3490 -3.2413 -3.2407 4.5125 4.5333 5.9024 5.9558 7.0986 7.1133 8.1727 8.1756 9.3776 9.3950 9.9444 10.0456 10.6225 10.7034 k = 0.1061 0.0613 0.1733 ( 7497 PWs) bands (ev): -39.8932 -39.8932 -8.2211 -8.2194 -8.2155 -8.2146 -7.3969 -7.3924 -7.3627 -7.3601 -7.3544 -7.3496 -3.2795 -3.2790 4.6715 4.6927 6.0204 6.0739 7.1341 7.1489 8.1429 8.1447 9.3238 9.3418 9.8673 9.9681 10.5277 10.6115 k = 0.0991 0.0572 0.1618 ( 7491 PWs) bands (ev): -39.8932 -39.8932 -8.2209 -8.2191 -8.2160 -8.2149 -7.3967 -7.3929 -7.3621 -7.3598 -7.3549 -7.3502 -3.3154 -3.3150 4.8325 4.8540 6.1383 6.1919 7.1668 7.1816 8.1125 8.1131 9.2728 9.2915 9.7906 9.8906 10.4182 10.5048 k = 0.0920 0.0531 0.1502 ( 7499 PWs) bands (ev): -39.8932 -39.8932 -8.2208 -8.2189 -8.2165 -8.2152 -7.3965 -7.3934 -7.3615 -7.3595 -7.3554 -7.3509 -3.3490 -3.3486 4.9955 5.0170 6.2557 6.3092 7.1967 7.2116 8.0806 8.0813 9.2246 9.2442 9.7142 9.8133 10.2959 10.3850 k = 0.0849 0.0490 0.1387 ( 7503 PWs) bands (ev): -39.8932 -39.8932 -8.2206 -8.2187 -8.2169 -8.2155 -7.3963 -7.3939 -7.3610 -7.3591 -7.3559 -7.3515 -3.3802 -3.3799 5.1602 5.1816 6.3723 6.4255 7.2240 7.2389 8.0470 8.0492 9.1790 9.1998 9.6384 9.7360 10.1635 10.2547 k = 0.0778 0.0449 0.1271 ( 7501 PWs) bands (ev): -39.8932 -39.8932 -8.2205 -8.2186 -8.2173 -8.2158 -7.3962 -7.3943 -7.3604 -7.3588 -7.3563 -7.3521 -3.4091 -3.4088 5.3264 5.3473 6.4872 6.5399 7.2488 7.2638 8.0120 8.0156 9.1359 9.1580 9.5635 9.6590 10.0243 10.1171 k = 0.0708 0.0409 0.1155 ( 7497 PWs) bands (ev): -39.8932 -39.8932 -8.2203 -8.2185 -8.2176 -8.2161 -7.3961 -7.3947 -7.3599 -7.3585 -7.3566 -7.3527 -3.4355 -3.4353 5.4936 5.5139 6.5999 6.6518 7.2713 7.2865 7.9750 7.9802 9.0948 9.1185 9.4901 9.5823 9.8815 9.9753 k = 0.0637 0.0368 0.1040 ( 7499 PWs) bands (ev): -39.8932 -39.8932 -8.2201 -8.2184 -8.2179 -8.2164 -7.3961 -7.3950 -7.3594 -7.3582 -7.3569 -7.3532 -3.4594 -3.4593 5.6615 5.6809 6.7093 6.7600 7.2918 7.3071 7.9353 7.9422 9.0554 9.0809 9.4188 9.5062 9.7390 9.8326 k = 0.0566 0.0327 0.0924 ( 7495 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2184 -8.2181 -8.2167 -7.3960 -7.3953 -7.3590 -7.3579 -7.3571 -7.3538 -3.4809 -3.4808 5.8296 5.8479 6.8143 6.8633 7.3105 7.3260 7.8921 7.9005 9.0170 9.0443 9.3507 9.4312 9.6012 9.6925 k = 0.0495 0.0286 0.0809 ( 7491 PWs) bands (ev): -39.8932 -39.8932 -8.2198 -8.2183 -8.2183 -8.2170 -7.3960 -7.3955 -7.3586 -7.3576 -7.3573 -7.3543 -3.4999 -3.4999 5.9973 6.0140 6.9133 6.9600 7.3281 7.3436 7.8441 7.8540 8.9788 9.0074 9.2872 9.3574 9.4730 9.5586 k = 0.0425 0.0245 0.0693 ( 7479 PWs) bands (ev): -39.8932 -39.8932 -8.2196 -8.2185 -8.2183 -8.2172 -7.3960 -7.3957 -7.3582 -7.3574 -7.3574 -7.3548 -3.5165 -3.5164 6.1636 6.1784 7.0041 7.0473 7.3453 7.3607 7.7904 7.8013 8.9400 8.9683 9.2298 9.2853 9.3609 9.4347 k = 0.0354 0.0204 0.0578 ( 7475 PWs) bands (ev): -39.8932 -39.8932 -8.2194 -8.2186 -8.2183 -8.2175 -7.3961 -7.3959 -7.3579 -7.3575 -7.3572 -7.3553 -3.5304 -3.5304 6.3274 6.3399 7.0836 7.1218 7.3637 7.3780 7.7301 7.7413 8.8999 8.9248 9.1803 9.2171 9.2699 9.3248 k = 0.0283 0.0163 0.0462 ( 7467 PWs) bands (ev): -39.8932 -39.8932 -8.2193 -8.2186 -8.2184 -8.2177 -7.3961 -7.3960 -7.3576 -7.3575 -7.3571 -7.3557 -3.5419 -3.5419 6.4868 6.4966 7.1477 7.1783 7.3850 7.3968 7.6633 7.6738 8.8591 8.8771 9.1398 9.1589 9.1996 9.2325 k = 0.0212 0.0123 0.0347 ( 7455 PWs) bands (ev): -39.8932 -39.8932 -8.2191 -8.2187 -8.2184 -8.2180 -7.3961 -7.3961 -7.3574 -7.3574 -7.3570 -7.3561 -3.5508 -3.5508 6.6391 6.6458 7.1913 7.2118 7.4096 7.4173 7.5927 7.6009 8.8197 8.8294 9.1089 9.1165 9.1452 9.1603 k = 0.0142 0.0082 0.0231 ( 7443 PWs) bands (ev): -39.8932 -39.8932 -8.2189 -8.2187 -8.2185 -8.2182 -7.3961 -7.3961 -7.3573 -7.3572 -7.3569 -7.3564 -3.5572 -3.5572 6.7787 6.7822 7.2092 7.2188 7.4341 7.4378 7.5258 7.5304 8.7859 8.7893 9.0874 9.0896 9.1049 9.1096 k = 0.0071 0.0041 0.0116 ( 7391 PWs) bands (ev): -39.8932 -39.8932 -8.2188 -8.2186 -8.2185 -8.2184 -7.3962 -7.3962 -7.3572 -7.3571 -7.3569 -7.3567 -3.5611 -3.5611 6.8924 6.8932 7.1989 7.2008 7.4522 7.4534 7.4768 7.4779 8.7627 8.7631 9.0747 9.0751 9.0795 9.0800 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8932 -39.8932 -8.2186 -8.2186 -8.2186 -8.2186 -7.3962 -7.3962 -7.3570 -7.3570 -7.3570 -7.3570 -3.5623 -3.5623 6.9432 6.9432 7.1832 7.1832 7.4591 7.4591 7.4591 7.4591 8.7542 8.7542 9.0705 9.0705 9.0705 9.0705 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8932 -39.8932 -8.2186 -8.2186 -8.2186 -8.2186 -7.3962 -7.3962 -7.3570 -7.3570 -7.3570 -7.3570 -3.5623 -3.5623 6.9432 6.9432 7.1832 7.1832 7.4591 7.4591 7.4591 7.4591 8.7542 8.7542 9.0705 9.0705 9.0705 9.0705 k = 0.0114 0.0066 0.0046 ( 7397 PWs) bands (ev): -39.8932 -39.8932 -8.2188 -8.2186 -8.2186 -8.2184 -7.3962 -7.3962 -7.3572 -7.3570 -7.3570 -7.3567 -3.5611 -3.5611 6.8941 6.8941 7.1998 7.1998 7.4547 7.4557 7.4743 7.4743 8.7626 8.7626 9.0753 9.0754 9.0788 9.0788 k = 0.0227 0.0131 0.0093 ( 7439 PWs) bands (ev): -39.8932 -39.8932 -8.2189 -8.2186 -8.2186 -8.2182 -7.3961 -7.3961 -7.3573 -7.3571 -7.3571 -7.3564 -3.5574 -3.5574 6.7827 6.7827 7.2182 7.2182 7.4429 7.4449 7.5161 7.5161 8.7871 8.7871 9.0895 9.0898 9.1041 9.1041 k = 0.0341 0.0197 0.0139 ( 7463 PWs) bands (ev): -39.8932 -39.8932 -8.2191 -8.2185 -8.2185 -8.2180 -7.3961 -7.3961 -7.3574 -7.3572 -7.3572 -7.3560 -3.5512 -3.5512 6.6438 6.6438 7.2181 7.2181 7.4240 7.4270 7.5712 7.5712 8.8253 8.8253 9.1127 9.1132 9.1474 9.1474 k = 0.0455 0.0262 0.0186 ( 7481 PWs) bands (ev): -39.8932 -39.8932 -8.2193 -8.2185 -8.2185 -8.2178 -7.3960 -7.3960 -7.3575 -7.3574 -7.3574 -7.3556 -3.5426 -3.5426 6.4902 6.4902 7.2027 7.2027 7.3988 7.4027 7.6260 7.6260 8.8735 8.8735 9.1440 9.1448 9.2098 9.2098 k = 0.0568 0.0328 0.0232 ( 7493 PWs) bands (ev): -39.8932 -39.8932 -8.2194 -8.2185 -8.2185 -8.2176 -7.3960 -7.3960 -7.3576 -7.3576 -7.3575 -7.3552 -3.5315 -3.5315 6.3273 6.3273 7.1771 7.1771 7.3681 7.3728 7.6732 7.6732 8.9281 8.9281 9.1824 9.1836 9.2917 9.2917 k = 0.0682 0.0394 0.0278 ( 7493 PWs) bands (ev): -39.8932 -39.8932 -8.2195 -8.2184 -8.2184 -8.2173 -7.3959 -7.3959 -7.3579 -7.3579 -7.3574 -7.3546 -3.5179 -3.5179 6.1582 6.1582 7.1445 7.1445 7.3327 7.3382 7.7105 7.7105 8.9860 8.9860 9.2270 9.2286 9.3920 9.3920 k = 0.0795 0.0459 0.0325 ( 7493 PWs) bands (ev): -39.8932 -39.8932 -8.2196 -8.2184 -8.2184 -8.2171 -7.3958 -7.3958 -7.3583 -7.3583 -7.3572 -7.3541 -3.5020 -3.5020 5.9849 5.9849 7.1067 7.1067 7.2936 7.2998 7.7380 7.7380 9.0456 9.0456 9.2765 9.2786 9.5081 9.5081 k = 0.0909 0.0525 0.0371 ( 7505 PWs) bands (ev): -39.8932 -39.8932 -8.2197 -8.2183 -8.2183 -8.2169 -7.3956 -7.3956 -7.3587 -7.3587 -7.3571 -7.3535 -3.4836 -3.4836 5.8086 5.8086 7.0654 7.0654 7.2516 7.2583 7.7569 7.7569 9.1063 9.1063 9.3299 9.3326 9.6367 9.6367 k = 0.1023 0.0590 0.0418 ( 7505 PWs) bands (ev): -39.8932 -39.8932 -8.2198 -8.2182 -8.2182 -8.2167 -7.3955 -7.3955 -7.3591 -7.3591 -7.3568 -7.3529 -3.4628 -3.4628 5.6304 5.6304 7.0214 7.0214 7.2073 7.2146 7.7683 7.7683 9.1676 9.1676 9.3860 9.3894 9.7745 9.7745 k = 0.1136 0.0656 0.0464 ( 7510 PWs) bands (ev): -39.8932 -39.8932 -8.2199 -8.2181 -8.2181 -8.2164 -7.3953 -7.3953 -7.3596 -7.3596 -7.3565 -7.3522 -3.4396 -3.4396 5.4511 5.4511 6.9755 6.9755 7.1614 7.1692 7.7736 7.7736 9.2291 9.2291 9.4440 9.4479 9.9188 9.9188 k = 0.1250 0.0722 0.0510 ( 7495 PWs) bands (ev): -39.8932 -39.8932 -8.2199 -8.2181 -8.2181 -8.2162 -7.3952 -7.3952 -7.3601 -7.3601 -7.3562 -7.3515 -3.4141 -3.4141 5.2713 5.2713 6.9284 6.9284 7.1145 7.1226 7.7739 7.7739 9.2904 9.2904 9.5026 9.5073 10.0674 10.0674 k = 0.1364 0.0787 0.0557 ( 7495 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2180 -8.2180 -8.2160 -7.3950 -7.3950 -7.3606 -7.3606 -7.3557 -7.3508 -3.3862 -3.3862 5.0914 5.0914 6.8807 6.8807 7.0670 7.0755 7.7701 7.7701 9.3509 9.3509 9.5610 9.5664 10.2184 10.2184 k = 0.1477 0.0853 0.0603 ( 7501 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2179 -8.2179 -8.2158 -7.3948 -7.3948 -7.3612 -7.3612 -7.3553 -7.3500 -3.3561 -3.3561 4.9120 4.9120 6.8327 6.8327 7.0193 7.0281 7.7629 7.7629 9.4099 9.4099 9.6182 9.6243 10.3705 10.3705 k = 0.1591 0.0919 0.0649 ( 7507 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2178 -8.2178 -8.2156 -7.3946 -7.3946 -7.3618 -7.3618 -7.3548 -7.3493 -3.3236 -3.3236 4.7333 4.7333 6.7848 6.7848 6.9717 6.9807 7.7530 7.7530 9.4668 9.4668 9.6734 9.6801 10.5225 10.5225 k = 0.1705 0.0984 0.0696 ( 7501 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2177 -8.2177 -8.2154 -7.3944 -7.3944 -7.3625 -7.3625 -7.3542 -7.3485 -3.2890 -3.2890 4.5557 4.5557 6.7373 6.7373 6.9246 6.9338 7.7408 7.7408 9.5207 9.5207 9.7255 9.7329 10.6736 10.6736 k = 0.1818 0.1050 0.0742 ( 7492 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2176 -8.2176 -8.2152 -7.3941 -7.3941 -7.3632 -7.3632 -7.3537 -7.3477 -3.2522 -3.2522 4.3795 4.3795 6.6904 6.6904 6.8781 6.8875 7.7270 7.7270 9.5712 9.5712 9.7739 9.7818 10.8229 10.8229 k = 0.1932 0.1115 0.0789 ( 7492 PWs) bands (ev): -39.8932 -39.8932 -8.2200 -8.2175 -8.2175 -8.2150 -7.3939 -7.3939 -7.3639 -7.3639 -7.3530 -7.3469 -3.2133 -3.2133 4.2050 4.2050 6.6444 6.6444 6.8325 6.8419 7.7117 7.7117 9.6174 9.6174 9.8178 9.8261 10.9698 10.9698 k = 0.2045 0.1181 0.0835 ( 7492 PWs) bands (ev): -39.8931 -39.8931 -8.2199 -8.2174 -8.2174 -8.2149 -7.3936 -7.3936 -7.3646 -7.3646 -7.3524 -7.3461 -3.1723 -3.1723 4.0323 4.0323 6.5993 6.5993 6.7878 6.7973 7.6953 7.6953 9.6589 9.6589 9.8565 9.8651 11.1136 11.1136 k = 0.2159 0.1247 0.0881 ( 7477 PWs) bands (ev): -39.8931 -39.8931 -8.2199 -8.2173 -8.2173 -8.2147 -7.3934 -7.3934 -7.3653 -7.3653 -7.3516 -7.3453 -3.1293 -3.1293 3.8617 3.8617 6.5554 6.5554 6.7443 6.7539 7.6781 7.6781 9.6952 9.6952 9.8897 9.8985 11.2536 11.2536 k = 0.2273 0.1312 0.0928 ( 7474 PWs) bands (ev): -39.8931 -39.8931 -8.2198 -8.2172 -8.2172 -8.2146 -7.3931 -7.3931 -7.3661 -7.3661 -7.3509 -7.3444 -3.0845 -3.0845 3.6935 3.6935 6.5127 6.5127 6.7021 6.7116 7.6604 7.6604 9.7261 9.7261 9.9170 9.9258 11.3891 11.3891 k = 0.2386 0.1378 0.0974 ( 7462 PWs) bands (ev): -39.8931 -39.8931 -8.2197 -8.2172 -8.2172 -8.2145 -7.3929 -7.3929 -7.3668 -7.3668 -7.3502 -7.3436 -3.0378 -3.0378 3.5278 3.5278 6.4713 6.4713 6.6612 6.6707 7.6422 7.6422 9.7512 9.7512 9.9382 9.9470 11.5193 11.5193 k = 0.2500 0.1443 0.1021 ( 7456 PWs) bands (ev): -39.8931 -39.8931 -8.2196 -8.2171 -8.2171 -8.2144 -7.3926 -7.3926 -7.3675 -7.3675 -7.3494 -7.3428 -2.9894 -2.9894 3.3648 3.3648 6.4314 6.4314 6.6218 6.6312 7.6239 7.6239 9.7708 9.7708 9.9536 9.9621 11.6435 11.6435 k = 0.2614 0.1509 0.1067 ( 7456 PWs) bands (ev): -39.8931 -39.8931 -8.2195 -8.2170 -8.2170 -8.2143 -7.3924 -7.3924 -7.3683 -7.3683 -7.3486 -7.3420 -2.9394 -2.9394 3.2048 3.2048 6.3930 6.3930 6.5839 6.5931 7.6055 7.6055 9.7849 9.7849 9.9632 9.9714 11.7607 11.7607 k = 0.2727 0.1575 0.1113 ( 7450 PWs) bands (ev): -39.8931 -39.8931 -8.2194 -8.2169 -8.2169 -8.2142 -7.3921 -7.3921 -7.3690 -7.3690 -7.3478 -7.3413 -2.8880 -2.8880 3.0480 3.0480 6.3561 6.3561 6.5476 6.5566 7.5873 7.5873 9.7939 9.7939 9.9676 9.9754 11.8700 11.8700 k = 0.2841 0.1640 0.1160 ( 7450 PWs) bands (ev): -39.8931 -39.8931 -8.2192 -8.2169 -8.2169 -8.2141 -7.3918 -7.3918 -7.3698 -7.3698 -7.3469 -7.3405 -2.8353 -2.8353 2.8947 2.8947 6.3208 6.3208 6.5129 6.5217 7.5693 7.5693 9.7982 9.7982 9.9672 9.9745 11.9704 11.9704 k = 0.2955 0.1706 0.1206 ( 7450 PWs) bands (ev): -39.8931 -39.8931 -8.2191 -8.2168 -8.2168 -8.2141 -7.3916 -7.3916 -7.3705 -7.3705 -7.3461 -7.3398 -2.7814 -2.7814 2.7450 2.7450 6.2872 6.2872 6.4798 6.4884 7.5516 7.5516 9.7982 9.7982 9.9627 9.9694 12.0614 12.0614 k = 0.3068 0.1771 0.1253 ( 7444 PWs) bands (ev): -39.8931 -39.8931 -8.2189 -8.2168 -8.2168 -8.2140 -7.3913 -7.3913 -7.3712 -7.3712 -7.3453 -7.3391 -2.7266 -2.7266 2.5992 2.5992 6.2553 6.2553 6.4485 6.4568 7.5344 7.5344 9.7946 9.7946 9.9546 9.9607 12.1424 12.1424 k = 0.3182 0.1837 0.1299 ( 7429 PWs) bands (ev): -39.8931 -39.8931 -8.2188 -8.2167 -8.2167 -8.2140 -7.3911 -7.3911 -7.3719 -7.3719 -7.3444 -7.3385 -2.6711 -2.6711 2.4577 2.4577 6.2251 6.2251 6.4189 6.4269 7.5178 7.5178 9.7880 9.7880 9.9436 9.9491 12.2134 12.2134 k = 0.3295 0.1903 0.1345 ( 7423 PWs) bands (ev): -39.8930 -39.8930 -8.2186 -8.2167 -8.2167 -8.2140 -7.3909 -7.3909 -7.3725 -7.3725 -7.3436 -7.3379 -2.6152 -2.6152 2.3207 2.3207 6.1967 6.1967 6.3910 6.3987 7.5018 7.5018 9.7789 9.7789 9.9304 9.9353 12.2748 12.2748 k = 0.3409 0.1968 0.1392 ( 7423 PWs) bands (ev): -39.8930 -39.8930 -8.2184 -8.2166 -8.2166 -8.2140 -7.3906 -7.3906 -7.3731 -7.3731 -7.3428 -7.3373 -2.5592 -2.5592 2.1886 2.1886 6.1700 6.1700 6.3649 6.3722 7.4865 7.4865 9.7679 9.7679 9.9155 9.9199 12.3271 12.3271 k = 0.3523 0.2034 0.1438 ( 7444 PWs) bands (ev): -39.8930 -39.8930 -8.2183 -8.2166 -8.2166 -8.2141 -7.3904 -7.3904 -7.3737 -7.3737 -7.3420 -7.3368 -2.5033 -2.5033 2.0618 2.0618 6.1451 6.1451 6.3406 6.3475 7.4721 7.4721 9.7556 9.7556 9.8995 9.9034 12.3713 12.3713 k = 0.3636 0.2099 0.1485 ( 7444 PWs) bands (ev): -39.8930 -39.8930 -8.2181 -8.2166 -8.2166 -8.2141 -7.3903 -7.3903 -7.3743 -7.3743 -7.3412 -7.3363 -2.4480 -2.4480 1.9407 1.9407 6.1220 6.1220 6.3181 6.3246 7.4584 7.4584 9.7424 9.7424 9.8829 9.8863 12.4083 12.4083 k = 0.3750 0.2165 0.1531 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2179 -8.2165 -8.2165 -8.2142 -7.3901 -7.3901 -7.3748 -7.3748 -7.3405 -7.3358 -2.3938 -2.3938 1.8258 1.8258 6.1007 6.1007 6.2973 6.3034 7.4457 7.4457 9.7287 9.7287 9.8662 9.8692 12.4393 12.4393 k = 0.3864 0.2231 0.1577 ( 7447 PWs) bands (ev): -39.8930 -39.8930 -8.2177 -8.2165 -8.2165 -8.2143 -7.3899 -7.3899 -7.3753 -7.3753 -7.3397 -7.3355 -2.3410 -2.3410 1.7175 1.7175 6.0813 6.0813 6.2784 6.2840 7.4340 7.4340 9.7151 9.7151 9.8498 9.8523 12.4650 12.4650 k = 0.3977 0.2296 0.1624 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2175 -8.2165 -8.2165 -8.2143 -7.3898 -7.3898 -7.3757 -7.3757 -7.3390 -7.3351 -2.2904 -2.2904 1.6165 1.6165 6.0636 6.0636 6.2614 6.2665 7.4232 7.4232 9.7017 9.7017 9.8340 9.8361 12.4863 12.4863 k = 0.4091 0.2362 0.1670 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2173 -8.2165 -8.2165 -8.2144 -7.3896 -7.3896 -7.3761 -7.3761 -7.3384 -7.3349 -2.2424 -2.2424 1.5234 1.5234 6.0479 6.0479 6.2461 6.2507 7.4134 7.4134 9.6891 9.6891 9.8191 9.8209 12.5038 12.5038 k = 0.4205 0.2427 0.1716 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2171 -8.2165 -8.2165 -8.2146 -7.3895 -7.3895 -7.3764 -7.3764 -7.3378 -7.3346 -2.1976 -2.1976 1.4389 1.4389 6.0339 6.0339 6.2327 6.2368 7.4048 7.4048 9.6773 9.6773 9.8054 9.8068 12.5183 12.5183 k = 0.4318 0.2493 0.1763 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2169 -8.2165 -8.2165 -8.2147 -7.3894 -7.3894 -7.3767 -7.3767 -7.3372 -7.3345 -2.1569 -2.1569 1.3636 1.3636 6.0219 6.0219 6.2211 6.2246 7.3972 7.3972 9.6667 9.6667 9.7931 9.7943 12.5300 12.5300 k = 0.4432 0.2559 0.1809 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2167 -8.2165 -8.2165 -8.2148 -7.3894 -7.3894 -7.3770 -7.3770 -7.3367 -7.3344 -2.1209 -2.1209 1.2983 1.2983 6.0116 6.0116 6.2113 6.2143 7.3908 7.3908 9.6574 9.6574 9.7824 9.7833 12.5393 12.5393 k = 0.4545 0.2624 0.1856 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2165 -8.2165 -8.2165 -8.2150 -7.3893 -7.3893 -7.3772 -7.3772 -7.3362 -7.3344 -2.0902 -2.0902 1.2437 1.2437 6.0033 6.0033 6.2034 6.2058 7.3855 7.3855 9.6495 9.6495 9.7734 9.7742 12.5467 12.5467 k = 0.4659 0.2690 0.1902 ( 7453 PWs) bands (ev): -39.8930 -39.8930 -8.2165 -8.2165 -8.2163 -8.2151 -7.3892 -7.3892 -7.3774 -7.3774 -7.3358 -7.3344 -2.0656 -2.0656 1.2004 1.2004 5.9967 5.9967 6.1973 6.1991 7.3813 7.3813 9.6433 9.6433 9.7664 9.7669 12.5521 12.5521 k = 0.4773 0.2756 0.1948 ( 7471 PWs) bands (ev): -39.8930 -39.8930 -8.2165 -8.2165 -8.2161 -8.2153 -7.3892 -7.3892 -7.3775 -7.3775 -7.3354 -7.3345 -2.0475 -2.0475 1.1690 1.1690 5.9921 5.9921 6.1930 6.1942 7.3784 7.3784 9.6388 9.6388 9.7613 9.7616 12.5560 12.5560 k = 0.4886 0.2821 0.1995 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2164 -8.2164 -8.2159 -8.2155 -7.3892 -7.3892 -7.3775 -7.3775 -7.3351 -7.3346 -2.0365 -2.0365 1.1500 1.1500 5.9893 5.9893 6.1906 6.1912 7.3766 7.3766 9.6361 9.6361 9.7582 9.7584 12.5582 12.5582 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2164 -8.2164 -8.2157 -8.2157 -7.3892 -7.3892 -7.3776 -7.3776 -7.3348 -7.3348 -2.0328 -2.0328 1.1436 1.1436 5.9884 5.9884 6.1900 6.1900 7.3760 7.3760 9.6352 9.6352 9.7573 9.7573 12.5589 12.5589 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2164 -8.2164 -8.2157 -8.2157 -7.3892 -7.3892 -7.3776 -7.3776 -7.3348 -7.3348 -2.0328 -2.0328 1.1436 1.1436 5.9884 5.9884 6.1900 6.1900 7.3760 7.3760 9.6352 9.6352 9.7573 9.7573 12.5589 12.5589 k = 0.5040 0.2770 0.2107 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2175 -8.2164 -8.2154 -8.2149 -7.3908 -7.3877 -7.3780 -7.3771 -7.3348 -7.3348 -2.0319 -2.0316 1.1437 1.1446 5.9733 5.9810 6.1774 6.1778 7.3919 7.3968 9.6381 9.6382 9.7602 9.7602 12.5641 12.5679 k = 0.5081 0.2654 0.2173 ( 7467 PWs) bands (ev): -39.8930 -39.8930 -8.2187 -8.2167 -8.2150 -8.2137 -7.3923 -7.3862 -7.3783 -7.3765 -7.3348 -7.3348 -2.0288 -2.0281 1.1448 1.1467 5.9333 5.9493 6.1450 6.1475 7.4413 7.4502 9.6461 9.6462 9.7698 9.7700 12.5832 12.5907 k = 0.5121 0.2538 0.2239 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2199 -8.2171 -8.2145 -8.2125 -7.3939 -7.3848 -7.3785 -7.3759 -7.3349 -7.3349 -2.0235 -2.0226 1.1469 1.1498 5.8656 5.8895 6.1047 6.1103 7.5162 7.5276 9.6567 9.6571 9.7891 9.7896 12.6158 12.6269 k = 0.5161 0.2421 0.2305 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2211 -8.2174 -8.2140 -8.2113 -7.3955 -7.3836 -7.3784 -7.3752 -7.3350 -7.3350 -2.0161 -2.0148 1.1501 1.1540 5.7727 5.8021 6.0648 6.0724 7.6072 7.6198 9.6678 9.6690 9.8208 9.8218 12.6609 12.6757 k = 0.5202 0.2305 0.2370 ( 7453 PWs) bands (ev): -39.8930 -39.8930 -8.2223 -8.2178 -8.2136 -8.2100 -7.3971 -7.3827 -7.3781 -7.3745 -7.3351 -7.3350 -2.0065 -2.0049 1.1542 1.1591 5.6613 5.6942 6.0258 6.0342 7.7064 7.7191 9.6795 9.6818 9.8661 9.8678 12.7173 12.7357 k = 0.5242 0.2188 0.2436 ( 7457 PWs) bands (ev): -39.8930 -39.8930 -8.2234 -8.2181 -8.2131 -8.2088 -7.3987 -7.3822 -7.3774 -7.3738 -7.3352 -7.3351 -1.9949 -1.9929 1.1591 1.1650 5.5381 5.5731 5.9859 5.9944 7.8074 7.8194 9.6942 9.6977 9.9246 9.9267 12.7833 12.8052 k = 0.5282 0.2072 0.2502 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2245 -8.2184 -8.2126 -8.2076 -7.4003 -7.3819 -7.3763 -7.3730 -7.3354 -7.3352 -1.9811 -1.9788 1.1649 1.1717 5.4077 5.4443 5.9437 5.9522 7.9051 7.9159 9.7149 9.7196 9.9948 9.9974 12.8564 12.8821 k = 0.5323 0.1956 0.2568 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2256 -8.2187 -8.2120 -8.2065 -7.4018 -7.3819 -7.3751 -7.3722 -7.3356 -7.3353 -1.9654 -1.9626 1.1713 1.1791 5.2734 5.3111 5.8991 5.9074 7.9955 8.0048 9.7446 9.7506 10.0756 10.0786 12.9330 12.9627 k = 0.5363 0.1839 0.2634 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2266 -8.2189 -8.2115 -8.2053 -7.4033 -7.3819 -7.3737 -7.3713 -7.3358 -7.3354 -1.9476 -1.9444 1.1782 1.1870 5.1374 5.1760 5.8519 5.8601 8.0753 8.0828 9.7860 9.7932 10.1659 10.1692 13.0073 13.0416 k = 0.5403 0.1723 0.2700 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2276 -8.2192 -8.2110 -8.2042 -7.4048 -7.3819 -7.3724 -7.3705 -7.3360 -7.3355 -1.9279 -1.9243 1.1854 1.1953 5.0012 5.0405 5.8026 5.8106 8.1420 8.1478 9.8412 9.8493 10.2649 10.2684 13.0688 13.1088 k = 0.5444 0.1606 0.2766 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2286 -8.2194 -8.2105 -8.2031 -7.4063 -7.3819 -7.3710 -7.3696 -7.3363 -7.3356 -1.9064 -1.9023 1.1928 1.2038 4.8661 4.9061 5.7515 5.7594 8.1945 8.1987 9.9111 9.9197 10.3719 10.3756 13.1001 13.1466 k = 0.5484 0.1490 0.2831 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2295 -8.2196 -8.2100 -8.2021 -7.4077 -7.3820 -7.3696 -7.3687 -7.3365 -7.3357 -1.8831 -1.8784 1.2002 1.2122 4.7331 4.7737 5.6990 5.7068 8.2326 8.2355 9.9956 10.0043 10.4862 10.4899 13.0813 13.1338 k = 0.5524 0.1374 0.2897 ( 7455 PWs) bands (ev): -39.8930 -39.8930 -8.2304 -8.2198 -8.2094 -8.2011 -7.4090 -7.3820 -7.3682 -7.3678 -7.3368 -7.3357 -1.8580 -1.8529 1.2073 1.2203 4.6032 4.6442 5.6455 5.6533 8.2571 8.2591 10.0937 10.1017 10.6072 10.6108 13.0101 13.0659 k = 0.5565 0.1257 0.2963 ( 7457 PWs) bands (ev): -39.8930 -39.8930 -8.2312 -8.2199 -8.2089 -8.2001 -7.4104 -7.3821 -7.3669 -7.3668 -7.3372 -7.3358 -1.8314 -1.8256 1.2138 1.2279 4.4770 4.5184 5.5915 5.5992 8.2697 8.2711 10.2032 10.2098 10.7344 10.7378 12.9039 12.9617 k = 0.5605 0.1141 0.3029 ( 7461 PWs) bands (ev): -39.8930 -39.8930 -8.2320 -8.2201 -8.2084 -8.1992 -7.4116 -7.3821 -7.3661 -7.3655 -7.3375 -7.3358 -1.8033 -1.7969 1.2195 1.2347 4.3554 4.3971 5.5374 5.5449 8.2723 8.2734 10.3217 10.3260 10.8673 10.8704 12.7806 12.8405 k = 0.5645 0.1024 0.3095 ( 7467 PWs) bands (ev): -39.8930 -39.8930 -8.2328 -8.2202 -8.2079 -8.1984 -7.4128 -7.3822 -7.3652 -7.3642 -7.3378 -7.3358 -1.7738 -1.7668 1.2240 1.2403 4.2390 4.2810 5.4833 5.4908 8.2668 8.2679 10.4461 10.4473 11.0055 11.0079 12.6515 12.7141 k = 0.5685 0.0908 0.3161 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2335 -8.2203 -8.2075 -8.1976 -7.4139 -7.3823 -7.3644 -7.3629 -7.3382 -7.3358 -1.7431 -1.7354 1.2270 1.2445 4.1286 4.1709 5.4297 5.4371 8.2550 8.2563 10.5699 10.5730 11.1485 11.1500 12.5239 12.5898 k = 0.5726 0.0792 0.3226 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2341 -8.2204 -8.2070 -8.1969 -7.4150 -7.3823 -7.3636 -7.3616 -7.3385 -7.3357 -1.7114 -1.7030 1.2282 1.2468 4.0249 4.0674 5.3769 5.3842 8.2385 8.2401 10.6895 10.6981 11.2959 11.2960 12.4035 12.4735 k = 0.5766 0.0675 0.3292 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2347 -8.2205 -8.2065 -8.1962 -7.4160 -7.3824 -7.3628 -7.3603 -7.3389 -7.3356 -1.6789 -1.6698 1.2272 1.2470 3.9286 3.9712 5.3250 5.3323 8.2186 8.2206 10.8003 10.8154 11.4449 11.4475 12.2971 12.3713 k = 0.5806 0.0559 0.3358 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2353 -8.2206 -8.2061 -8.1956 -7.4169 -7.3825 -7.3621 -7.3591 -7.3393 -7.3355 -1.6458 -1.6360 1.2238 1.2448 3.8403 3.8829 5.2744 5.2815 8.1962 8.1988 10.8942 10.9166 11.5956 11.6024 12.2137 12.2913 k = 0.5847 0.0442 0.3424 ( 7471 PWs) bands (ev): -39.8930 -39.8930 -8.2358 -8.2207 -8.2057 -8.1951 -7.4177 -7.3826 -7.3614 -7.3579 -7.3397 -7.3353 -1.6125 -1.6018 1.2178 1.2400 3.7605 3.8032 5.2251 5.2322 8.1723 8.1756 10.9616 10.9903 11.7460 11.7602 12.1664 12.2432 k = 0.5887 0.0326 0.3490 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2363 -8.2207 -8.2053 -8.1946 -7.4185 -7.3828 -7.3608 -7.3567 -7.3401 -7.3351 -1.5791 -1.5677 1.2091 1.2324 3.6899 3.7326 5.1775 5.1844 8.1476 8.1516 10.9928 11.0244 11.8918 11.9199 12.1704 12.2366 k = 0.5927 0.0210 0.3556 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2367 -8.2208 -8.2049 -8.1942 -7.4192 -7.3830 -7.3603 -7.3555 -7.3405 -7.3349 -1.5461 -1.5339 1.1976 1.2220 3.6289 3.6716 5.1315 5.1384 8.1227 8.1273 10.9839 11.0134 12.0279 12.0797 12.2353 12.2765 k = 0.5968 0.0093 0.3622 ( 7463 PWs) bands (ev): -39.8930 -39.8930 -8.2371 -8.2209 -8.2045 -8.1939 -7.4198 -7.3832 -7.3598 -7.3544 -7.3408 -7.3347 -1.5138 -1.5009 1.1836 1.2091 3.5776 3.6203 5.0875 5.0942 8.0979 8.1033 10.9386 10.9627 12.1568 12.2363 12.3522 12.3611 k = 0.6008-0.0023 0.3687 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2374 -8.2209 -8.2042 -8.1936 -7.4203 -7.3834 -7.3593 -7.3533 -7.3412 -7.3344 -1.4828 -1.4692 1.1675 1.1939 3.5363 3.5790 5.0454 5.0521 8.0737 8.0799 10.8659 10.8835 12.2886 12.3856 12.4838 12.4979 k = 0.6048-0.0140 0.3753 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2376 -8.2209 -8.2039 -8.1934 -7.4207 -7.3837 -7.3589 -7.3522 -7.3416 -7.3341 -1.4535 -1.4392 1.1498 1.1771 3.5050 3.5476 5.0055 5.0121 8.0503 8.0573 10.7749 10.7865 12.4270 12.5293 12.6314 12.6556 k = 0.6089-0.0256 0.3819 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2378 -8.2210 -8.2036 -8.1932 -7.4211 -7.3840 -7.3585 -7.3512 -7.3420 -7.3338 -1.4265 -1.4116 1.1313 1.1592 3.4834 3.5261 4.9678 4.9743 8.0280 8.0359 10.6723 10.6790 12.5693 12.6724 12.7885 12.8170 k = 0.6129-0.0372 0.3885 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2380 -8.2210 -8.2034 -8.1931 -7.4213 -7.3844 -7.3582 -7.3502 -7.3424 -7.3335 -1.4024 -1.3870 1.1129 1.1414 3.4712 3.5140 4.9324 4.9388 8.0070 8.0157 10.5630 10.5656 12.7105 12.8140 12.9446 12.9762 k = 0.6169-0.0489 0.3951 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2381 -8.2211 -8.2031 -8.1931 -7.4215 -7.3847 -7.3580 -7.3493 -7.3427 -7.3332 -1.3819 -1.3661 1.0958 1.1246 3.4680 3.5110 4.8995 4.9058 7.9874 7.9971 10.4493 10.4498 12.8438 12.9486 13.0917 13.1267 k = 0.6210-0.0605 0.4017 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2211 -8.2029 -8.1931 -7.4216 -7.3851 -7.3577 -7.3484 -7.3430 -7.3329 -1.3654 -1.3494 1.0811 1.1099 3.4734 3.5165 4.8690 4.8752 7.9695 7.9800 10.3319 10.3350 12.9612 13.0667 13.2202 13.2586 k = 0.6250-0.0722 0.4082 ( 7474 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2212 -8.2028 -8.1932 -7.4216 -7.3856 -7.3576 -7.3477 -7.3433 -7.3326 -1.3538 -1.3377 1.0699 1.0986 3.4866 3.5299 4.8410 4.8472 7.9533 7.9647 10.2147 10.2198 13.0536 13.1568 13.3192 13.3589 k = 0.6250-0.0722 0.4082 ( 7474 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2212 -8.2028 -8.1932 -7.4216 -7.3856 -7.3576 -7.3477 -7.3433 -7.3326 -1.3538 -1.3377 1.0699 1.0986 3.4866 3.5299 4.8410 4.8472 7.9533 7.9647 10.2147 10.2198 13.0536 13.1568 13.3192 13.3589 k = 0.6181-0.0682 0.4196 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2211 -8.2027 -8.1932 -7.4217 -7.3855 -7.3576 -7.3477 -7.3433 -7.3326 -1.3532 -1.3371 1.0699 1.0985 3.4874 3.5309 4.8332 4.8403 7.9649 7.9771 10.2149 10.2200 13.0151 13.1211 13.2958 13.3334 k = 0.6111-0.0642 0.4309 ( 7461 PWs) bands (ev): -39.8930 -39.8930 -8.2383 -8.2210 -8.2027 -8.1932 -7.4219 -7.3852 -7.3576 -7.3478 -7.3433 -7.3327 -1.3514 -1.3352 1.0696 1.0983 3.4900 3.5339 4.8103 4.8195 7.9996 8.0136 10.2156 10.2206 12.9183 13.0258 13.2341 13.2640 k = 0.6042-0.0601 0.4423 ( 7449 PWs) bands (ev): -39.8930 -39.8930 -8.2385 -8.2209 -8.2026 -8.1932 -7.4222 -7.3847 -7.3576 -7.3479 -7.3433 -7.3328 -1.3484 -1.3321 1.0692 1.0979 3.4943 3.5389 4.7741 4.7857 8.0564 8.0728 10.2167 10.2217 12.7903 12.8960 13.1466 13.1680 k = 0.5972-0.0561 0.4536 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2387 -8.2207 -8.2025 -8.1933 -7.4226 -7.3841 -7.3576 -7.3480 -7.3433 -7.3329 -1.3443 -1.3278 1.0685 1.0974 3.5003 3.5459 4.7266 4.7403 8.1340 8.1526 10.2181 10.2232 12.6466 12.7494 13.0441 13.0596 k = 0.5903-0.0521 0.4649 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2390 -8.2205 -8.2023 -8.1933 -7.4231 -7.3833 -7.3576 -7.3482 -7.3433 -7.3331 -1.3392 -1.3225 1.0677 1.0966 3.5078 3.5548 4.6700 4.6853 8.2303 8.2508 10.2196 10.2251 12.4949 12.5949 12.9340 12.9459 k = 0.5833-0.0481 0.4763 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2392 -8.2202 -8.2022 -8.1934 -7.4236 -7.3824 -7.3576 -7.3485 -7.3432 -7.3333 -1.3331 -1.3161 1.0665 1.0956 3.5169 3.5656 4.6066 4.6229 8.3433 8.3651 10.2211 10.2273 12.3393 12.4367 12.8207 12.8312 k = 0.5764-0.0441 0.4876 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2395 -8.2200 -8.2020 -8.1934 -7.4242 -7.3814 -7.3577 -7.3488 -7.3431 -7.3335 -1.3262 -1.3088 1.0650 1.0943 3.5275 3.5783 4.5386 4.5553 8.4707 8.4932 10.2225 10.2298 12.1820 12.2770 12.7071 12.7178 k = 0.5694-0.0401 0.4990 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2398 -8.2197 -8.2018 -8.1935 -7.4248 -7.3804 -7.3577 -7.3491 -7.3430 -7.3337 -1.3185 -1.3008 1.0632 1.0927 3.5393 3.5929 4.4681 4.4847 8.6105 8.6328 10.2236 10.2326 12.0244 12.1172 12.5950 12.6070 k = 0.5625-0.0361 0.5103 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2401 -8.2194 -8.2015 -8.1935 -7.4253 -7.3793 -7.3578 -7.3494 -7.3429 -7.3340 -1.3104 -1.2922 1.0610 1.0907 3.5523 3.6091 4.3970 4.4130 8.7606 8.7820 10.2244 10.2355 11.8672 11.9581 12.4859 12.5001 k = 0.5556-0.0321 0.5217 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2404 -8.2192 -8.2013 -8.1936 -7.4259 -7.3782 -7.3579 -7.3497 -7.3428 -7.3343 -1.3018 -1.2833 1.0584 1.0884 3.5661 3.6270 4.3267 4.3421 8.9191 8.9384 10.2247 10.2388 11.7112 11.8003 12.3814 12.3979 k = 0.5486-0.0281 0.5330 ( 7453 PWs) bands (ev): -39.8930 -39.8930 -8.2407 -8.2190 -8.2011 -8.1937 -7.4264 -7.3772 -7.3580 -7.3501 -7.3426 -7.3346 -1.2931 -1.2742 1.0555 1.0857 3.5804 3.6463 4.2585 4.2739 9.0839 9.0996 10.2248 10.2428 11.5567 11.6442 12.2826 12.3014 k = 0.5417-0.0241 0.5443 ( 7461 PWs) bands (ev): -39.8930 -39.8930 -8.2410 -8.2188 -8.2009 -8.1937 -7.4269 -7.3762 -7.3582 -7.3504 -7.3424 -7.3348 -1.2845 -1.2652 1.0522 1.0828 3.5949 3.6669 4.1936 4.2103 9.2526 9.2627 10.2251 10.2487 11.4042 11.4900 12.1908 12.2119 k = 0.5347-0.0200 0.5557 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2412 -8.2186 -8.2006 -8.1937 -7.4273 -7.3753 -7.3583 -7.3506 -7.3422 -7.3351 -1.2763 -1.2566 1.0487 1.0796 3.6089 3.6883 4.1328 4.1534 9.4219 9.4232 10.2269 10.2587 11.2541 11.3380 12.1075 12.1304 k = 0.5278-0.0160 0.5670 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2414 -8.2185 -8.2005 -8.1938 -7.4277 -7.3745 -7.3585 -7.3509 -7.3421 -7.3354 -1.2688 -1.2487 1.0452 1.0764 3.6216 3.7100 4.0775 4.1046 9.5741 9.5864 10.2334 10.2779 11.1066 11.1884 12.0342 12.0585 k = 0.5208-0.0120 0.5784 ( 7468 PWs) bands (ev): -39.8930 -39.8930 -8.2415 -8.2184 -8.2003 -8.1938 -7.4280 -7.3738 -7.3587 -7.3511 -7.3419 -7.3356 -1.2623 -1.2419 1.0419 1.0734 3.6322 3.7308 4.0297 4.0655 9.7042 9.7358 10.2521 10.3154 10.9624 11.0413 11.9729 11.9976 k = 0.5139-0.0080 0.5897 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2416 -8.2183 -8.2002 -8.1938 -7.4282 -7.3733 -7.3588 -7.3512 -7.3418 -7.3358 -1.2572 -1.2365 1.0391 1.0708 3.6398 3.7490 3.9917 4.0372 9.7990 9.8520 10.2969 10.3832 10.8229 10.8969 11.9258 11.9499 k = 0.5069-0.0040 0.6010 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2002 -8.1938 -7.4283 -7.3730 -7.3589 -7.3513 -7.3417 -7.3359 -1.2539 -1.2330 1.0370 1.0689 3.6441 3.7616 3.9670 4.0203 9.8507 9.9171 10.3774 10.4863 10.6934 10.7555 11.8955 11.9181 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2001 -8.1938 -7.4283 -7.3729 -7.3589 -7.3513 -7.3416 -7.3360 -1.2527 -1.2318 1.0362 1.0682 3.6453 3.7660 3.9585 4.0149 9.8654 9.9348 10.4432 10.6058 10.6163 10.6267 11.8848 11.9063 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2001 -8.1938 -7.4283 -7.3729 -7.3589 -7.3513 -7.3416 -7.3360 -1.2527 -1.2318 1.0362 1.0682 3.6453 3.7660 3.9585 4.0149 9.8654 9.9348 10.4432 10.6058 10.6163 10.6267 11.8848 11.9063 k = 0.5000 0.0080 0.6010 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2417 -8.2183 -8.2002 -8.1938 -7.4283 -7.3729 -7.3590 -7.3513 -7.3416 -7.3360 -1.2549 -1.2341 1.0382 1.0701 3.6413 3.7564 3.9727 4.0238 9.8536 9.9201 10.4496 10.6064 10.6197 10.6375 11.8898 11.9153 k = 0.5000 0.0160 0.5897 ( 7460 PWs) bands (ev): -39.8930 -39.8930 -8.2416 -8.2183 -8.2003 -8.1938 -7.4282 -7.3730 -7.3590 -7.3515 -7.3416 -7.3360 -1.2617 -1.2411 1.0438 1.0756 3.6306 3.7342 4.0090 4.0493 9.8208 9.8804 10.4589 10.5960 10.6394 10.6762 11.9059 11.9403 k = 0.5000 0.0241 0.5784 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2415 -8.2183 -8.2005 -8.1937 -7.4279 -7.3731 -7.3592 -7.3516 -7.3415 -7.3360 -1.2727 -1.2525 1.0530 1.0844 3.6166 3.7085 4.0580 4.0883 9.7723 9.8242 10.4545 10.5743 10.6865 10.7368 11.9340 11.9785 k = 0.5000 0.0321 0.5670 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2414 -8.2184 -8.2007 -8.1937 -7.4277 -7.3733 -7.3594 -7.3519 -7.3414 -7.3360 -1.2879 -1.2681 1.0653 1.0963 3.6023 3.6848 4.1145 4.1379 9.7135 9.7587 10.4334 10.5448 10.7567 10.8128 11.9734 12.0276 k = 0.5000 0.0401 0.5557 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2412 -8.2185 -8.2010 -8.1937 -7.4273 -7.3735 -7.3596 -7.3522 -7.3413 -7.3360 -1.3068 -1.2876 1.0801 1.1106 3.5905 3.6655 4.1759 4.1956 9.6486 9.6884 10.4009 10.5090 10.8417 10.8998 12.0224 12.0856 k = 0.5000 0.0481 0.5443 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2409 -8.2185 -8.2013 -8.1937 -7.4269 -7.3737 -7.3599 -7.3526 -7.3411 -7.3360 -1.3290 -1.3106 1.0967 1.1266 3.5829 3.6521 4.2409 4.2598 9.5803 9.6158 10.3613 10.4685 10.9361 10.9950 12.0791 12.1507 k = 0.5000 0.0561 0.5330 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2406 -8.2186 -8.2017 -8.1937 -7.4263 -7.3740 -7.3603 -7.3530 -7.3409 -7.3360 -1.3542 -1.3366 1.1146 1.1438 3.5811 3.6457 4.3092 4.3287 9.5104 9.5425 10.3172 10.4245 11.0369 11.0964 12.1416 12.2210 k = 0.5000 0.0642 0.5217 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2403 -8.2187 -8.2021 -8.1937 -7.4257 -7.3743 -7.3607 -7.3535 -7.3408 -7.3361 -1.3820 -1.3652 1.1329 1.1613 3.5860 3.6469 4.3804 4.4014 9.4400 9.4693 10.2704 10.3783 11.1422 11.2026 12.2075 12.2948 k = 0.5000 0.0722 0.5103 ( 7448 PWs) bands (ev): -39.8930 -39.8930 -8.2399 -8.2188 -8.2025 -8.1938 -7.4251 -7.3747 -7.3611 -7.3540 -7.3405 -7.3361 -1.4119 -1.3959 1.1509 1.1785 3.5985 3.6564 4.4542 4.4769 9.3699 9.3968 10.2222 10.3308 11.2508 11.3126 12.2739 12.3696 k = 0.5000 0.0802 0.4990 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2395 -8.2189 -8.2030 -8.1940 -7.4243 -7.3751 -7.3616 -7.3546 -7.3403 -7.3361 -1.4434 -1.4283 1.1681 1.1947 3.6191 3.6746 4.5303 4.5547 9.3004 9.3252 10.1735 10.2828 11.3614 11.4253 12.3372 12.4427 k = 0.5000 0.0882 0.4876 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2390 -8.2190 -8.2034 -8.1942 -7.4235 -7.3755 -7.3622 -7.3552 -7.3401 -7.3362 -1.4763 -1.4621 1.1838 1.2095 3.6484 3.7018 4.6083 4.6343 9.2319 9.2547 10.1250 10.2349 11.4727 11.5397 12.3915 12.5094 k = 0.5000 0.0962 0.4763 ( 7448 PWs) bands (ev): -39.8930 -39.8930 -8.2385 -8.2191 -8.2039 -8.1944 -7.4226 -7.3759 -7.3627 -7.3559 -7.3398 -7.3362 -1.5100 -1.4967 1.1975 1.2223 3.6864 3.7382 4.6878 4.7153 9.1644 9.1854 10.0774 10.1877 11.5827 11.6541 12.4282 12.5622 k = 0.5000 0.1042 0.4649 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2380 -8.2192 -8.2044 -8.1947 -7.4217 -7.3764 -7.3633 -7.3566 -7.3395 -7.3362 -1.5442 -1.5318 1.2091 1.2328 3.7334 3.7838 4.7686 4.7973 9.0980 9.1171 10.0311 10.1417 11.6874 11.7651 12.4356 12.5893 k = 0.5000 0.1123 0.4536 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2374 -8.2193 -8.2049 -8.1951 -7.4207 -7.3769 -7.3640 -7.3573 -7.3393 -7.3363 -1.5787 -1.5672 1.2182 1.2409 3.7894 3.8386 4.8502 4.8801 9.0326 9.0499 9.9864 10.0973 11.7794 11.8649 12.4076 12.5793 k = 0.5000 0.1203 0.4423 ( 7478 PWs) bands (ev): -39.8930 -39.8930 -8.2368 -8.2194 -8.2054 -8.1955 -7.4196 -7.3774 -7.3646 -7.3582 -7.3390 -7.3363 -1.6131 -1.6024 1.2249 1.2464 3.8542 3.9024 4.9323 4.9631 8.9681 8.9836 9.9438 10.0546 11.8414 11.9315 12.3653 12.5404 k = 0.5000 0.1283 0.4309 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2361 -8.2195 -8.2059 -8.1960 -7.4185 -7.3779 -7.3653 -7.3590 -7.3387 -7.3363 -1.6472 -1.6373 1.2290 1.2495 3.9274 3.9749 5.0146 5.0462 8.9042 8.9179 9.9035 10.0140 11.8425 11.9229 12.3664 12.5137 k = 0.5000 0.1363 0.4196 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2354 -8.2195 -8.2064 -8.1966 -7.4173 -7.3784 -7.3660 -7.3599 -7.3384 -7.3363 -1.6808 -1.6716 1.2309 1.2503 4.0088 4.0556 5.0968 5.1289 8.8409 8.8526 9.8658 9.9758 11.7592 11.8335 12.4345 12.5392 k = 0.5000 0.1443 0.4082 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2347 -8.2196 -8.2069 -8.1972 -7.4161 -7.3788 -7.3668 -7.3609 -7.3381 -7.3363 -1.7135 -1.7052 1.2307 1.2490 4.0980 4.1441 5.1783 5.2108 8.7775 8.7873 9.8308 9.9400 11.6163 11.6969 12.5378 12.6144 k = 0.5000 0.1524 0.3969 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2340 -8.2196 -8.2074 -8.1979 -7.4148 -7.3792 -7.3675 -7.3620 -7.3378 -7.3362 -1.7453 -1.7377 1.2286 1.2458 4.1943 4.2399 5.2590 5.2916 8.7138 8.7216 9.7988 9.9068 11.4482 11.5354 12.6546 12.7175 k = 0.5000 0.1604 0.3856 ( 7468 PWs) bands (ev): -39.8930 -39.8930 -8.2332 -8.2196 -8.2080 -8.1986 -7.4135 -7.3797 -7.3683 -7.3630 -7.3375 -7.3362 -1.7760 -1.7690 1.2249 1.2410 4.2974 4.3425 5.3383 5.3709 8.6492 8.6550 9.7699 9.8764 11.2718 11.3629 12.7754 12.8325 k = 0.5000 0.1684 0.3742 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2323 -8.2195 -8.2085 -8.1994 -7.4121 -7.3800 -7.3690 -7.3642 -7.3372 -7.3361 -1.8053 -1.7990 1.2199 1.2349 4.4065 4.4511 5.4160 5.4483 8.5828 8.5871 9.7443 9.8488 11.0944 11.1875 12.8939 12.9491 k = 0.5000 0.1764 0.3629 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2314 -8.2195 -8.2090 -8.2003 -7.4107 -7.3804 -7.3699 -7.3653 -7.3369 -7.3360 -1.8333 -1.8276 1.2138 1.2278 4.5212 4.5654 5.4915 5.5234 8.5138 8.5174 9.7220 9.8240 10.9205 11.0141 13.0017 13.0572 k = 0.5000 0.1844 0.3515 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2305 -8.2194 -8.2095 -8.2012 -7.4093 -7.3806 -7.3707 -7.3665 -7.3367 -7.3359 -1.8598 -1.8547 1.2071 1.2200 4.6408 4.6844 5.5646 5.5958 8.4413 8.4456 9.7031 9.8021 10.7529 10.8459 13.0856 13.1413 k = 0.5000 0.1925 0.3402 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2296 -8.2193 -8.2100 -8.2022 -7.4079 -7.3809 -7.3716 -7.3677 -7.3364 -7.3358 -1.8846 -1.8800 1.1999 1.2118 4.7647 4.8077 5.6348 5.6650 8.3646 8.3706 9.6876 9.7830 10.5937 10.6851 13.1277 13.1808 k = 0.5000 0.2005 0.3289 ( 7452 PWs) bands (ev): -39.8930 -39.8930 -8.2286 -8.2192 -8.2106 -8.2032 -7.4064 -7.3811 -7.3725 -7.3688 -7.3362 -7.3357 -1.9077 -1.9037 1.1925 1.2033 4.8920 4.9344 5.7017 5.7307 8.2836 8.2912 9.6754 9.7664 10.4449 10.5337 13.1198 13.1670 k = 0.5000 0.2085 0.3175 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2276 -8.2190 -8.2111 -8.2043 -7.4049 -7.3813 -7.3735 -7.3700 -7.3359 -7.3356 -1.9291 -1.9255 1.1851 1.1949 5.0220 5.0637 5.7650 5.7925 8.1976 8.2070 9.6663 9.7522 10.3082 10.3931 13.0733 13.1140 k = 0.5000 0.2165 0.3062 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2266 -8.2188 -8.2116 -8.2054 -7.4034 -7.3814 -7.3745 -7.3710 -7.3357 -7.3355 -1.9486 -1.9454 1.1778 1.1867 5.1537 5.1946 5.8243 5.8501 8.1067 8.1174 9.6602 9.7401 10.1849 10.2647 13.0058 13.0408 k = 0.5000 0.2245 0.2948 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2256 -8.2186 -8.2121 -8.2065 -7.4018 -7.3815 -7.3756 -7.3720 -7.3355 -7.3353 -1.9661 -1.9634 1.1710 1.1788 5.2858 5.3257 5.8795 5.9032 8.0108 8.0227 9.6565 9.7294 10.0762 10.1496 12.9300 12.9601 k = 0.5000 0.2325 0.2835 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2245 -8.2183 -8.2126 -8.2077 -7.4002 -7.3817 -7.3766 -7.3729 -7.3354 -7.3352 -1.9817 -1.9794 1.1646 1.1715 5.4168 5.4553 5.9304 5.9519 7.9107 7.9235 9.6549 9.7194 9.9832 10.0485 12.8533 12.8793 k = 0.5000 0.2406 0.2722 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2234 -8.2180 -8.2131 -8.2089 -7.3987 -7.3821 -7.3775 -7.3737 -7.3352 -7.3351 -1.9953 -1.9933 1.1590 1.1648 5.5444 5.5812 5.9773 5.9963 7.8080 7.8212 9.6545 9.7088 9.9069 9.9621 12.7808 12.8029 k = 0.5000 0.2486 0.2608 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2222 -8.2177 -8.2136 -8.2101 -7.3971 -7.3827 -7.3782 -7.3745 -7.3351 -7.3350 -2.0068 -2.0052 1.1541 1.1589 5.6655 5.6997 6.0208 6.0368 7.7049 7.7183 9.6544 9.6963 9.8482 9.8908 12.7155 12.7339 k = 0.5000 0.2566 0.2495 ( 7450 PWs) bands (ev): -39.8930 -39.8930 -8.2211 -8.2174 -8.2141 -8.2113 -7.3955 -7.3836 -7.3785 -7.3752 -7.3350 -7.3350 -2.0163 -2.0150 1.1500 1.1539 5.7752 5.8055 6.0623 6.0748 7.6054 7.6182 9.6532 9.6807 9.8074 9.8353 12.6597 12.6745 k = 0.5000 0.2646 0.2381 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2199 -8.2171 -8.2145 -8.2125 -7.3939 -7.3848 -7.3785 -7.3759 -7.3349 -7.3349 -2.0236 -2.0227 1.1469 1.1498 5.8670 5.8911 6.1039 6.1119 7.5148 7.5263 9.6497 9.6634 9.7820 9.7960 12.6151 12.6262 k = 0.5000 0.2726 0.2268 ( 7468 PWs) bands (ev): -39.8930 -39.8930 -8.2187 -8.2167 -8.2150 -8.2137 -7.3923 -7.3862 -7.3783 -7.3765 -7.3348 -7.3348 -2.0288 -2.0282 1.1448 1.1467 5.9339 5.9499 6.1450 6.1483 7.4406 7.4495 9.6438 9.6482 9.7675 9.7720 12.5830 12.5904 k = 0.5000 0.2807 0.2155 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2175 -8.2164 -8.2154 -8.2149 -7.3907 -7.3877 -7.3780 -7.3771 -7.3348 -7.3348 -2.0319 -2.0316 1.1437 1.1446 5.9735 5.9811 6.1775 6.1780 7.3917 7.3966 9.6378 9.6384 9.7598 9.7604 12.5641 12.5678 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2164 -8.2164 -8.2157 -8.2157 -7.3892 -7.3892 -7.3776 -7.3776 -7.3348 -7.3348 -2.0328 -2.0328 1.1436 1.1436 5.9884 5.9884 6.1900 6.1900 7.3760 7.3760 9.6352 9.6352 9.7573 9.7573 12.5589 12.5589 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2164 -8.2164 -8.2157 -8.2157 -7.3892 -7.3892 -7.3776 -7.3776 -7.3348 -7.3348 -2.0328 -2.0328 1.1436 1.1436 5.9884 5.9884 6.1900 6.1900 7.3760 7.3760 9.6352 9.6352 9.7573 9.7573 12.5589 12.5589 k = 0.4960 0.2863 0.2173 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2175 -8.2164 -8.2154 -8.2149 -7.3908 -7.3877 -7.3780 -7.3771 -7.3348 -7.3348 -2.0319 -2.0316 1.1437 1.1446 5.9733 5.9810 6.1774 6.1778 7.3919 7.3968 9.6381 9.6382 9.7602 9.7602 12.5641 12.5679 k = 0.4919 0.2840 0.2305 ( 7467 PWs) bands (ev): -39.8930 -39.8930 -8.2187 -8.2167 -8.2150 -8.2137 -7.3923 -7.3862 -7.3783 -7.3765 -7.3348 -7.3348 -2.0288 -2.0281 1.1448 1.1467 5.9333 5.9494 6.1450 6.1475 7.4413 7.4502 9.6461 9.6462 9.7698 9.7700 12.5832 12.5907 k = 0.4879 0.2817 0.2436 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2199 -8.2171 -8.2145 -8.2125 -7.3939 -7.3848 -7.3785 -7.3759 -7.3349 -7.3349 -2.0235 -2.0226 1.1469 1.1498 5.8656 5.8895 6.1047 6.1103 7.5162 7.5276 9.6567 9.6571 9.7891 9.7896 12.6158 12.6269 k = 0.4839 0.2794 0.2568 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2211 -8.2174 -8.2140 -8.2113 -7.3955 -7.3836 -7.3784 -7.3752 -7.3350 -7.3350 -2.0161 -2.0148 1.1501 1.1540 5.7727 5.8021 6.0648 6.0724 7.6072 7.6198 9.6678 9.6690 9.8208 9.8218 12.6609 12.6757 k = 0.4798 0.2770 0.2700 ( 7453 PWs) bands (ev): -39.8930 -39.8930 -8.2223 -8.2178 -8.2136 -8.2100 -7.3971 -7.3827 -7.3781 -7.3745 -7.3351 -7.3350 -2.0065 -2.0049 1.1542 1.1591 5.6613 5.6942 6.0258 6.0342 7.7064 7.7191 9.6795 9.6818 9.8661 9.8678 12.7173 12.7357 k = 0.4758 0.2747 0.2831 ( 7457 PWs) bands (ev): -39.8930 -39.8930 -8.2234 -8.2181 -8.2131 -8.2088 -7.3987 -7.3822 -7.3774 -7.3738 -7.3352 -7.3351 -1.9949 -1.9929 1.1591 1.1650 5.5381 5.5731 5.9859 5.9944 7.8074 7.8194 9.6942 9.6977 9.9246 9.9267 12.7833 12.8052 k = 0.4718 0.2724 0.2963 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2245 -8.2184 -8.2126 -8.2076 -7.4003 -7.3819 -7.3763 -7.3730 -7.3354 -7.3352 -1.9811 -1.9788 1.1649 1.1717 5.4077 5.4443 5.9437 5.9522 7.9051 7.9159 9.7149 9.7196 9.9948 9.9974 12.8564 12.8821 k = 0.4677 0.2701 0.3095 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2256 -8.2187 -8.2120 -8.2065 -7.4018 -7.3819 -7.3751 -7.3722 -7.3356 -7.3353 -1.9654 -1.9626 1.1713 1.1791 5.2734 5.3111 5.8991 5.9074 7.9955 8.0048 9.7446 9.7506 10.0756 10.0786 12.9330 12.9627 k = 0.4637 0.2677 0.3226 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2266 -8.2189 -8.2115 -8.2053 -7.4033 -7.3819 -7.3737 -7.3713 -7.3358 -7.3354 -1.9476 -1.9444 1.1782 1.1870 5.1374 5.1760 5.8519 5.8601 8.0753 8.0828 9.7860 9.7932 10.1659 10.1692 13.0073 13.0416 k = 0.4597 0.2654 0.3358 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2276 -8.2192 -8.2110 -8.2042 -7.4048 -7.3819 -7.3724 -7.3705 -7.3360 -7.3355 -1.9279 -1.9243 1.1854 1.1953 5.0012 5.0405 5.8026 5.8106 8.1420 8.1478 9.8412 9.8493 10.2649 10.2684 13.0688 13.1088 k = 0.4556 0.2631 0.3490 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2286 -8.2194 -8.2105 -8.2031 -7.4063 -7.3819 -7.3710 -7.3696 -7.3363 -7.3356 -1.9064 -1.9023 1.1928 1.2038 4.8661 4.9061 5.7515 5.7594 8.1945 8.1987 9.9111 9.9197 10.3719 10.3756 13.1001 13.1466 k = 0.4516 0.2607 0.3622 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2295 -8.2196 -8.2100 -8.2021 -7.4077 -7.3820 -7.3696 -7.3687 -7.3365 -7.3357 -1.8831 -1.8784 1.2002 1.2122 4.7331 4.7737 5.6990 5.7068 8.2326 8.2355 9.9956 10.0043 10.4862 10.4899 13.0813 13.1338 k = 0.4476 0.2584 0.3753 ( 7455 PWs) bands (ev): -39.8930 -39.8930 -8.2304 -8.2198 -8.2094 -8.2011 -7.4090 -7.3820 -7.3682 -7.3678 -7.3368 -7.3357 -1.8580 -1.8529 1.2073 1.2203 4.6032 4.6442 5.6455 5.6533 8.2571 8.2591 10.0937 10.1017 10.6072 10.6108 13.0101 13.0659 k = 0.4435 0.2561 0.3885 ( 7457 PWs) bands (ev): -39.8930 -39.8930 -8.2312 -8.2199 -8.2089 -8.2001 -7.4104 -7.3821 -7.3669 -7.3668 -7.3372 -7.3358 -1.8314 -1.8256 1.2138 1.2279 4.4770 4.5184 5.5915 5.5992 8.2697 8.2711 10.2032 10.2098 10.7344 10.7378 12.9039 12.9617 k = 0.4395 0.2538 0.4017 ( 7461 PWs) bands (ev): -39.8930 -39.8930 -8.2320 -8.2201 -8.2084 -8.1992 -7.4116 -7.3821 -7.3661 -7.3655 -7.3375 -7.3358 -1.8033 -1.7969 1.2195 1.2347 4.3554 4.3971 5.5374 5.5449 8.2723 8.2734 10.3217 10.3260 10.8673 10.8704 12.7806 12.8405 k = 0.4355 0.2514 0.4148 ( 7467 PWs) bands (ev): -39.8930 -39.8930 -8.2328 -8.2202 -8.2079 -8.1984 -7.4128 -7.3822 -7.3652 -7.3642 -7.3378 -7.3358 -1.7738 -1.7668 1.2240 1.2403 4.2390 4.2810 5.4833 5.4908 8.2668 8.2679 10.4461 10.4473 11.0055 11.0079 12.6515 12.7141 k = 0.4315 0.2491 0.4280 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2335 -8.2203 -8.2075 -8.1976 -7.4139 -7.3823 -7.3644 -7.3629 -7.3382 -7.3358 -1.7431 -1.7354 1.2270 1.2445 4.1286 4.1709 5.4297 5.4371 8.2550 8.2563 10.5699 10.5730 11.1485 11.1500 12.5239 12.5898 k = 0.4274 0.2468 0.4412 ( 7462 PWs) bands (ev): -39.8930 -39.8930 -8.2341 -8.2204 -8.2070 -8.1969 -7.4150 -7.3823 -7.3636 -7.3616 -7.3385 -7.3357 -1.7114 -1.7030 1.2282 1.2468 4.0249 4.0674 5.3769 5.3842 8.2385 8.2401 10.6895 10.6981 11.2959 11.2960 12.4035 12.4735 k = 0.4234 0.2444 0.4543 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2347 -8.2205 -8.2065 -8.1962 -7.4160 -7.3824 -7.3628 -7.3603 -7.3389 -7.3356 -1.6789 -1.6698 1.2272 1.2470 3.9286 3.9712 5.3250 5.3323 8.2185 8.2206 10.8003 10.8154 11.4449 11.4475 12.2971 12.3713 k = 0.4194 0.2421 0.4675 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2353 -8.2206 -8.2061 -8.1956 -7.4169 -7.3825 -7.3621 -7.3591 -7.3393 -7.3355 -1.6458 -1.6360 1.2238 1.2448 3.8403 3.8829 5.2744 5.2815 8.1962 8.1988 10.8942 10.9166 11.5956 11.6024 12.2137 12.2913 k = 0.4153 0.2398 0.4807 ( 7471 PWs) bands (ev): -39.8930 -39.8930 -8.2358 -8.2207 -8.2057 -8.1951 -7.4177 -7.3826 -7.3614 -7.3579 -7.3397 -7.3353 -1.6125 -1.6018 1.2178 1.2400 3.7605 3.8032 5.2251 5.2322 8.1723 8.1756 10.9616 10.9903 11.7460 11.7602 12.1664 12.2432 k = 0.4113 0.2375 0.4938 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2363 -8.2207 -8.2053 -8.1946 -7.4185 -7.3828 -7.3608 -7.3567 -7.3401 -7.3351 -1.5791 -1.5677 1.2091 1.2324 3.6899 3.7326 5.1775 5.1844 8.1476 8.1516 10.9928 11.0244 11.8918 11.9199 12.1704 12.2366 k = 0.4073 0.2351 0.5070 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2367 -8.2208 -8.2049 -8.1942 -7.4192 -7.3830 -7.3603 -7.3555 -7.3405 -7.3349 -1.5461 -1.5339 1.1976 1.2220 3.6289 3.6716 5.1315 5.1384 8.1227 8.1273 10.9839 11.0134 12.0279 12.0797 12.2353 12.2765 k = 0.4032 0.2328 0.5202 ( 7463 PWs) bands (ev): -39.8930 -39.8930 -8.2371 -8.2209 -8.2045 -8.1939 -7.4198 -7.3832 -7.3598 -7.3544 -7.3408 -7.3347 -1.5138 -1.5009 1.1836 1.2091 3.5776 3.6203 5.0875 5.0942 8.0979 8.1033 10.9386 10.9627 12.1568 12.2363 12.3522 12.3611 k = 0.3992 0.2305 0.5334 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2374 -8.2209 -8.2042 -8.1936 -7.4203 -7.3834 -7.3593 -7.3533 -7.3412 -7.3344 -1.4828 -1.4692 1.1675 1.1939 3.5363 3.5790 5.0454 5.0521 8.0737 8.0799 10.8659 10.8835 12.2886 12.3856 12.4838 12.4979 k = 0.3952 0.2281 0.5465 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2376 -8.2209 -8.2039 -8.1934 -7.4207 -7.3837 -7.3589 -7.3522 -7.3416 -7.3341 -1.4535 -1.4392 1.1498 1.1771 3.5050 3.5476 5.0055 5.0121 8.0503 8.0573 10.7749 10.7865 12.4270 12.5293 12.6314 12.6556 k = 0.3911 0.2258 0.5597 ( 7464 PWs) bands (ev): -39.8930 -39.8930 -8.2378 -8.2210 -8.2036 -8.1932 -7.4211 -7.3840 -7.3585 -7.3512 -7.3420 -7.3338 -1.4265 -1.4116 1.1313 1.1592 3.4834 3.5261 4.9678 4.9743 8.0280 8.0359 10.6723 10.6790 12.5693 12.6724 12.7885 12.8170 k = 0.3871 0.2235 0.5729 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2380 -8.2210 -8.2034 -8.1931 -7.4213 -7.3844 -7.3582 -7.3502 -7.3424 -7.3335 -1.4024 -1.3870 1.1129 1.1414 3.4712 3.5140 4.9324 4.9388 8.0070 8.0157 10.5630 10.5656 12.7105 12.8140 12.9446 12.9762 k = 0.3831 0.2212 0.5860 ( 7465 PWs) bands (ev): -39.8930 -39.8930 -8.2381 -8.2211 -8.2031 -8.1931 -7.4215 -7.3847 -7.3580 -7.3493 -7.3427 -7.3332 -1.3819 -1.3661 1.0958 1.1246 3.4680 3.5110 4.8995 4.9058 7.9874 7.9971 10.4493 10.4498 12.8438 12.9486 13.0917 13.1267 k = 0.3790 0.2188 0.5992 ( 7466 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2211 -8.2029 -8.1931 -7.4216 -7.3851 -7.3577 -7.3484 -7.3430 -7.3329 -1.3654 -1.3494 1.0811 1.1099 3.4734 3.5165 4.8690 4.8752 7.9695 7.9800 10.3319 10.3350 12.9612 13.0667 13.2202 13.2586 k = 0.3750 0.2165 0.6124 ( 7474 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2212 -8.2028 -8.1932 -7.4216 -7.3856 -7.3576 -7.3477 -7.3433 -7.3326 -1.3538 -1.3377 1.0699 1.0986 3.4866 3.5299 4.8410 4.8472 7.9533 7.9647 10.2147 10.2198 13.0536 13.1568 13.3192 13.3589 k = 0.6250-0.0722 0.4082 ( 7474 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2212 -8.2028 -8.1932 -7.4216 -7.3856 -7.3576 -7.3477 -7.3433 -7.3326 -1.3538 -1.3377 1.0699 1.0986 3.4866 3.5299 4.8410 4.8472 7.9533 7.9647 10.2147 10.2198 13.0536 13.1568 13.3192 13.3589 k = 0.6181-0.0842 0.4082 ( 7458 PWs) bands (ev): -39.8930 -39.8930 -8.2382 -8.2213 -8.2025 -8.1934 -7.4216 -7.3863 -7.3573 -7.3465 -7.3437 -7.3322 -1.3398 -1.3238 1.0559 1.0838 3.5192 3.5629 4.7963 4.8023 7.9270 7.9400 10.0144 10.0219 13.1880 13.2839 13.4597 13.4986 k = 0.6111-0.0962 0.4082 ( 7456 PWs) bands (ev): -39.8930 -39.8930 -8.2381 -8.2214 -8.2022 -8.1936 -7.4214 -7.3872 -7.3570 -7.3459 -7.3436 -7.3317 -1.3287 -1.3131 1.0441 1.0711 3.5583 3.6024 4.7538 4.7597 7.9009 7.9157 9.8167 9.8256 13.3247 13.4143 13.6003 13.6389 k = 0.6042-0.1083 0.4082 ( 7440 PWs) bands (ev): -39.8929 -39.8929 -8.2379 -8.2216 -8.2020 -8.1939 -7.4211 -7.3881 -7.3567 -7.3460 -7.3428 -7.3313 -1.3203 -1.3051 1.0344 1.0602 3.6037 3.6481 4.7136 4.7194 7.8749 7.8916 9.6228 9.6324 13.4632 13.5473 13.7409 13.7796 k = 0.5972-0.1203 0.4082 ( 7442 PWs) bands (ev): -39.8929 -39.8929 -8.2377 -8.2218 -8.2017 -8.1942 -7.4207 -7.3890 -7.3564 -7.3464 -7.3417 -7.3309 -1.3143 -1.2997 1.0263 1.0508 3.6548 3.6994 4.6758 4.6815 7.8488 7.8676 9.4341 9.4435 13.6034 13.6825 13.8811 13.9202 k = 0.5903-0.1323 0.4082 ( 7444 PWs) bands (ev): -39.8929 -39.8929 -8.2374 -8.2221 -8.2015 -8.1945 -7.4203 -7.3900 -7.3561 -7.3470 -7.3405 -7.3305 -1.3102 -1.2963 1.0195 1.0426 3.7113 3.7558 4.6404 4.6461 7.8223 7.8434 9.2516 9.2602 13.7447 13.8194 14.0204 14.0605 k = 0.5833-0.1443 0.4082 ( 7436 PWs) bands (ev): -39.8929 -39.8929 -8.2371 -8.2224 -8.2012 -8.1949 -7.4197 -7.3911 -7.3559 -7.3475 -7.3393 -7.3302 -1.3078 -1.2947 1.0139 1.0354 3.7723 3.8166 4.6074 4.6132 7.7950 7.8187 9.0769 9.0839 13.8868 13.9575 14.1585 14.1998 k = 0.5764-0.1564 0.4082 ( 7440 PWs) bands (ev): -39.8929 -39.8929 -8.2367 -8.2228 -8.2010 -8.1952 -7.4190 -7.3922 -7.3556 -7.3480 -7.3382 -7.3299 -1.3069 -1.2946 1.0092 1.0290 3.8371 3.8810 4.5770 4.5828 7.7665 7.7930 8.9113 8.9161 14.0291 14.0963 14.2947 14.3377 k = 0.5694-0.1684 0.4082 ( 7438 PWs) bands (ev): -39.8929 -39.8929 -8.2363 -8.2232 -8.2008 -8.1956 -7.4183 -7.3934 -7.3553 -7.3486 -7.3371 -7.3296 -1.3069 -1.2957 1.0052 1.0233 3.9047 3.9479 4.5491 4.5550 7.7361 7.7655 8.7566 8.7585 14.1710 14.2349 14.4283 14.4735 k = 0.5625-0.1804 0.4082 ( 7438 PWs) bands (ev): -39.8929 -39.8929 -8.2358 -8.2237 -8.2005 -8.1959 -7.4174 -7.3946 -7.3551 -7.3491 -7.3361 -7.3293 -1.3078 -1.2976 1.0019 1.0183 3.9739 4.0161 4.5237 4.5298 7.7032 7.7353 8.6133 8.6146 14.3116 14.3728 14.5586 14.6064 k = 0.5556-0.1925 0.4082 ( 7446 PWs) bands (ev): -39.8929 -39.8929 -8.2353 -8.2243 -8.2003 -8.1963 -7.4165 -7.3959 -7.3548 -7.3496 -7.3351 -7.3291 -1.3092 -1.3000 0.9991 1.0137 4.0435 4.0843 4.5010 4.5073 7.6670 7.7016 8.4827 8.4875 14.4499 14.5087 14.6844 14.7353 k = 0.5486-0.2045 0.4082 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2347 -8.2248 -8.2001 -8.1966 -7.4155 -7.3972 -7.3546 -7.3500 -7.3342 -7.3290 -1.3109 -1.3028 0.9969 1.0096 4.1119 4.1509 4.4808 4.4876 7.6272 7.6635 8.3689 8.3770 14.5844 14.6415 14.8045 14.8591 k = 0.5417-0.2165 0.4082 ( 7446 PWs) bands (ev): -39.8929 -39.8929 -8.2341 -8.2255 -8.1999 -8.1969 -7.4144 -7.3985 -7.3543 -7.3505 -7.3333 -7.3289 -1.3127 -1.3058 0.9950 1.0060 4.1773 4.2141 4.4634 4.4707 7.5842 7.6207 8.2740 8.2843 14.7134 14.7693 14.9175 14.9760 k = 0.5347-0.2285 0.4082 ( 7436 PWs) bands (ev): -39.8929 -39.8929 -8.2334 -8.2261 -8.1997 -8.1972 -7.4133 -7.3999 -7.3541 -7.3509 -7.3326 -7.3289 -1.3145 -1.3086 0.9936 1.0027 4.2377 4.2720 4.4487 4.4568 7.5396 7.5743 8.1984 8.2097 14.8346 14.8893 15.0220 15.0841 k = 0.5278-0.2406 0.4082 ( 7432 PWs) bands (ev): -39.8929 -39.8929 -8.2328 -8.2268 -8.1995 -8.1975 -7.4121 -7.4013 -7.3538 -7.3513 -7.3319 -7.3289 -1.3160 -1.3113 0.9926 0.9999 4.2910 4.3223 4.4369 4.4462 7.4965 7.5271 8.1414 8.1522 14.9448 14.9973 15.1169 15.1805 k = 0.5208-0.2526 0.4082 ( 7448 PWs) bands (ev): -39.8930 -39.8930 -8.2320 -8.2275 -8.1993 -8.1978 -7.4108 -7.4027 -7.3535 -7.3517 -7.3312 -7.3290 -1.3171 -1.3136 0.9921 0.9975 4.3347 4.3623 4.4288 4.4392 7.4584 7.4831 8.1010 8.1101 15.0401 15.0871 15.2015 15.2614 k = 0.5139-0.2646 0.4082 ( 7454 PWs) bands (ev): -39.8930 -39.8930 -8.2313 -8.2283 -8.1990 -8.1981 -7.4095 -7.4041 -7.3533 -7.3520 -7.3307 -7.3292 -1.3179 -1.3155 0.9919 0.9955 4.3663 4.3880 4.4266 4.4365 7.4293 7.4465 8.0748 8.0812 15.1160 15.1519 15.2741 15.3217 k = 0.5069-0.2766 0.4082 ( 7470 PWs) bands (ev): -39.8930 -39.8930 -8.2305 -8.2290 -8.1988 -8.1983 -7.4082 -7.4055 -7.3530 -7.3524 -7.3302 -7.3295 -1.3181 -1.3169 0.9922 0.9940 4.3848 4.3959 4.4321 4.4372 7.4123 7.4212 8.0606 8.0639 15.1680 15.1874 15.3289 15.3555 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -39.8930 -39.8930 -8.2298 -8.2298 -8.1986 -8.1986 -7.4069 -7.4069 -7.3527 -7.3527 -7.3298 -7.3298 -1.3178 -1.3178 0.9929 0.9929 4.3935 4.3935 4.4371 4.4371 7.4094 7.4094 8.0572 8.0572 15.1925 15.1925 15.3580 15.3580 Writing output data file LiInGe.save init_run : 0.92s CPU 0.52s WALL ( 1 calls) electrons : 227.51s CPU 128.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.07s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 227.51s CPU 128.08s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.11s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.44s WALL ( 334 calls) cegterg : 199.76s CPU 111.59s WALL ( 337 calls) Called by sum_band: Called by *egterg: h_psi : 159.69s CPU 86.16s WALL ( 5643 calls) s_psi : 3.44s CPU 1.92s WALL ( 5643 calls) g_psi : 0.38s CPU 0.21s WALL ( 4972 calls) cdiaghg : 39.70s CPU 24.37s WALL ( 5306 calls) cegterg:over : 7.02s CPU 3.97s WALL ( 4972 calls) cegterg:upda : 6.88s CPU 4.09s WALL ( 4972 calls) cegterg:last : 3.28s CPU 1.81s WALL ( 1005 calls) cdiaghg:chol : 2.40s CPU 1.45s WALL ( 5306 calls) cdiaghg:inve : 0.72s CPU 0.43s WALL ( 5306 calls) cdiaghg:para : 2.35s CPU 1.47s WALL ( 10612 calls) Called by h_psi: h_psi:vloc : 150.86s CPU 81.39s WALL ( 5643 calls) h_psi:vnl : 8.45s CPU 4.60s WALL ( 5643 calls) add_vuspsi : 4.65s CPU 2.40s WALL ( 5643 calls) General routines calbec : 3.77s CPU 2.17s WALL ( 5643 calls) fft : 0.12s CPU 0.06s WALL ( 15 calls) fftw : 142.28s CPU 76.70s WALL ( 378180 calls) davcio : 0.51s CPU 0.96s WALL ( 668 calls) Parallel routines fft_scatter : 60.15s CPU 32.79s WALL ( 378195 calls) PWSCF : 4m 2.05s CPU 2m33.28s WALL This run was terminated on: 4: 3:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=