Program PWSCF v.5.1.1 starts on 23Jul2015 at 17: 5:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LaGe.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 1421 1421 214 Max 38 38 11 1425 1425 219 Sum 1785 1785 517 68273 68273 10419 bravais-lattice index = 14 lattice parameter (alat) = 13.7017 a.u. unit-cell volume = 1428.3210 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.701727 celldm(2)= 1.000000 celldm(3)= 0.930262 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.802323 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.802323 0.596890 0.000000 ) a(3) = ( 0.000000 0.000000 0.930262 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.344172 -0.000000 ) b(2) = ( 0.000000 1.675350 -0.000000 ) b(3) = ( 0.000000 0.000000 1.074965 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) La 3.00 138.90550 La( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4651312 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4651312 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 320 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0071133 0.0214789 -0.0000000), wk = 0.0031250 k( 3) = ( 0.0142267 0.0429577 -0.0000000), wk = 0.0031250 k( 4) = ( 0.0213400 0.0644365 -0.0000000), wk = 0.0031250 k( 5) = ( 0.0284533 0.0859154 -0.0000000), wk = 0.0031250 k( 6) = ( 0.0355666 0.1073942 -0.0000000), wk = 0.0031250 k( 7) = ( 0.0426800 0.1288731 -0.0000000), wk = 0.0031250 k( 8) = ( 0.0497933 0.1503519 -0.0000000), wk = 0.0031250 k( 9) = ( 0.0569066 0.1718308 -0.0000000), wk = 0.0031250 k( 10) = ( 0.0640199 0.1933096 -0.0000000), wk = 0.0031250 k( 11) = ( 0.0711333 0.2147885 -0.0000000), wk = 0.0031250 k( 12) = ( 0.0782466 0.2362673 -0.0000000), wk = 0.0031250 k( 13) = ( 0.0853599 0.2577462 -0.0000000), wk = 0.0031250 k( 14) = ( 0.0924733 0.2792250 -0.0000000), wk = 0.0031250 k( 15) = ( 0.0995866 0.3007039 -0.0000000), wk = 0.0031250 k( 16) = ( 0.1066999 0.3221827 -0.0000000), wk = 0.0031250 k( 17) = ( 0.1138132 0.3436616 -0.0000000), wk = 0.0031250 k( 18) = ( 0.1209266 0.3651404 -0.0000000), wk = 0.0031250 k( 19) = ( 0.1280399 0.3866192 -0.0000000), wk = 0.0031250 k( 20) = ( 0.1351532 0.4080981 -0.0000000), wk = 0.0031250 k( 21) = ( 0.1422665 0.4295769 -0.0000000), wk = 0.0031250 k( 22) = ( 0.1493799 0.4510558 -0.0000000), wk = 0.0031250 k( 23) = ( 0.1564932 0.4725346 -0.0000000), wk = 0.0031250 k( 24) = ( 0.1636065 0.4940135 -0.0000000), wk = 0.0031250 k( 25) = ( 0.1707199 0.5154923 -0.0000000), wk = 0.0031250 k( 26) = ( 0.1778332 0.5369712 -0.0000000), wk = 0.0031250 k( 27) = ( 0.1849465 0.5584500 -0.0000000), wk = 0.0031250 k( 28) = ( 0.1920598 0.5799288 -0.0000000), wk = 0.0031250 k( 29) = ( 0.1991732 0.6014077 -0.0000000), wk = 0.0031250 k( 30) = ( 0.2062865 0.6228866 -0.0000000), wk = 0.0031250 k( 31) = ( 0.2133998 0.6443654 -0.0000000), wk = 0.0031250 k( 32) = ( 0.2205131 0.6658442 -0.0000000), wk = 0.0031250 k( 33) = ( 0.2276265 0.6873231 -0.0000000), wk = 0.0031250 k( 34) = ( 0.2347398 0.7088019 -0.0000000), wk = 0.0031250 k( 35) = ( 0.2418531 0.7302808 -0.0000000), wk = 0.0031250 k( 36) = ( 0.2489665 0.7517596 -0.0000000), wk = 0.0031250 k( 37) = ( 0.2560798 0.7732385 -0.0000000), wk = 0.0031250 k( 38) = ( 0.2631931 0.7947173 -0.0000000), wk = 0.0031250 k( 39) = ( 0.2703064 0.8161962 -0.0000000), wk = 0.0031250 k( 40) = ( 0.2774198 0.8376750 -0.0000000), wk = 0.0031250 k( 41) = ( 0.2774198 0.8376750 -0.0000000), wk = 0.0031250 k( 42) = ( 0.2560798 0.8376750 -0.0000000), wk = 0.0031250 k( 43) = ( 0.2347398 0.8376750 -0.0000000), wk = 0.0031250 k( 44) = ( 0.2133998 0.8376750 -0.0000000), wk = 0.0031250 k( 45) = ( 0.1920598 0.8376750 -0.0000000), wk = 0.0031250 k( 46) = ( 0.1707199 0.8376750 -0.0000000), wk = 0.0031250 k( 47) = ( 0.1493799 0.8376750 -0.0000000), wk = 0.0031250 k( 48) = ( 0.1280399 0.8376750 -0.0000000), wk = 0.0031250 k( 49) = ( 0.1066999 0.8376750 -0.0000000), wk = 0.0031250 k( 50) = ( 0.0853599 0.8376750 -0.0000000), wk = 0.0031250 k( 51) = ( 0.0640199 0.8376750 -0.0000000), wk = 0.0031250 k( 52) = ( 0.0426800 0.8376750 -0.0000000), wk = 0.0031250 k( 53) = ( 0.0213400 0.8376750 -0.0000000), wk = 0.0031250 k( 54) = ( 0.0000000 0.8376750 -0.0000000), wk = 0.0031250 k( 55) = ( 0.0000000 0.8376750 -0.0000000), wk = 0.0031250 k( 56) = ( 0.0000000 0.8376750 0.0223951), wk = 0.0031250 k( 57) = ( 0.0000000 0.8376750 0.0447902), wk = 0.0031250 k( 58) = ( 0.0000000 0.8376750 0.0671853), wk = 0.0031250 k( 59) = ( 0.0000000 0.8376750 0.0895805), wk = 0.0031250 k( 60) = ( 0.0000000 0.8376750 0.1119756), wk = 0.0031250 k( 61) = ( 0.0000000 0.8376750 0.1343707), wk = 0.0031250 k( 62) = ( 0.0000000 0.8376750 0.1567658), wk = 0.0031250 k( 63) = ( 0.0000000 0.8376750 0.1791609), wk = 0.0031250 k( 64) = ( 0.0000000 0.8376750 0.2015560), wk = 0.0031250 k( 65) = ( 0.0000000 0.8376750 0.2239511), wk = 0.0031250 k( 66) = ( 0.0000000 0.8376750 0.2463463), wk = 0.0031250 k( 67) = ( 0.0000000 0.8376750 0.2687414), wk = 0.0031250 k( 68) = ( 0.0000000 0.8376750 0.2911365), wk = 0.0031250 k( 69) = ( 0.0000000 0.8376750 0.3135316), wk = 0.0031250 k( 70) = ( 0.0000000 0.8376750 0.3359267), wk = 0.0031250 k( 71) = ( 0.0000000 0.8376750 0.3583218), wk = 0.0031250 k( 72) = ( 0.0000000 0.8376750 0.3807169), wk = 0.0031250 k( 73) = ( 0.0000000 0.8376750 0.4031120), wk = 0.0031250 k( 74) = ( 0.0000000 0.8376750 0.4255072), wk = 0.0031250 k( 75) = ( 0.0000000 0.8376750 0.4479023), wk = 0.0031250 k( 76) = ( 0.0000000 0.8376750 0.4702974), wk = 0.0031250 k( 77) = ( 0.0000000 0.8376750 0.4926925), wk = 0.0031250 k( 78) = ( 0.0000000 0.8376750 0.5150876), wk = 0.0031250 k( 79) = ( 0.0000000 0.8376750 0.5374827), wk = 0.0031250 k( 80) = ( 0.0000000 0.8376750 0.5374827), wk = 0.0031250 k( 81) = ( 0.0213400 0.8376750 0.5374827), wk = 0.0031250 k( 82) = ( 0.0426800 0.8376750 0.5374827), wk = 0.0031250 k( 83) = ( 0.0640199 0.8376750 0.5374827), wk = 0.0031250 k( 84) = ( 0.0853599 0.8376750 0.5374827), wk = 0.0031250 k( 85) = ( 0.1066999 0.8376750 0.5374827), wk = 0.0031250 k( 86) = ( 0.1280399 0.8376750 0.5374827), wk = 0.0031250 k( 87) = ( 0.1493799 0.8376750 0.5374827), wk = 0.0031250 k( 88) = ( 0.1707199 0.8376750 0.5374827), wk = 0.0031250 k( 89) = ( 0.1920598 0.8376750 0.5374827), wk = 0.0031250 k( 90) = ( 0.2133998 0.8376750 0.5374827), wk = 0.0031250 k( 91) = ( 0.2347398 0.8376750 0.5374827), wk = 0.0031250 k( 92) = ( 0.2560798 0.8376750 0.5374827), wk = 0.0031250 k( 93) = ( 0.2774198 0.8376750 0.5374827), wk = 0.0031250 k( 94) = ( 0.2774198 0.8376750 0.5374827), wk = 0.0031250 k( 95) = ( 0.2703064 0.8161962 0.5374827), wk = 0.0031250 k( 96) = ( 0.2631931 0.7947173 0.5374827), wk = 0.0031250 k( 97) = ( 0.2560798 0.7732385 0.5374827), wk = 0.0031250 k( 98) = ( 0.2489665 0.7517596 0.5374827), wk = 0.0031250 k( 99) = ( 0.2418531 0.7302808 0.5374827), wk = 0.0031250 k( 100) = ( 0.2347398 0.7088019 0.5374827), wk = 0.0031250 k( 101) = ( 0.2276265 0.6873231 0.5374827), wk = 0.0031250 k( 102) = ( 0.2205131 0.6658442 0.5374827), wk = 0.0031250 k( 103) = ( 0.2133998 0.6443654 0.5374827), wk = 0.0031250 k( 104) = ( 0.2062865 0.6228866 0.5374827), wk = 0.0031250 k( 105) = ( 0.1991732 0.6014077 0.5374827), wk = 0.0031250 k( 106) = ( 0.1920598 0.5799288 0.5374827), wk = 0.0031250 k( 107) = ( 0.1849465 0.5584500 0.5374827), wk = 0.0031250 k( 108) = ( 0.1778332 0.5369712 0.5374827), wk = 0.0031250 k( 109) = ( 0.1707199 0.5154923 0.5374827), wk = 0.0031250 k( 110) = ( 0.1636065 0.4940135 0.5374827), wk = 0.0031250 k( 111) = ( 0.1564932 0.4725346 0.5374827), wk = 0.0031250 k( 112) = ( 0.1493799 0.4510558 0.5374827), wk = 0.0031250 k( 113) = ( 0.1422665 0.4295769 0.5374827), wk = 0.0031250 k( 114) = ( 0.1351532 0.4080981 0.5374827), wk = 0.0031250 k( 115) = ( 0.1280399 0.3866192 0.5374827), wk = 0.0031250 k( 116) = ( 0.1209266 0.3651404 0.5374827), wk = 0.0031250 k( 117) = ( 0.1138132 0.3436616 0.5374827), wk = 0.0031250 k( 118) = ( 0.1066999 0.3221827 0.5374827), wk = 0.0031250 k( 119) = ( 0.0995866 0.3007039 0.5374827), wk = 0.0031250 k( 120) = ( 0.0924733 0.2792250 0.5374827), wk = 0.0031250 k( 121) = ( 0.0853599 0.2577462 0.5374827), wk = 0.0031250 k( 122) = ( 0.0782466 0.2362673 0.5374827), wk = 0.0031250 k( 123) = ( 0.0711333 0.2147885 0.5374827), wk = 0.0031250 k( 124) = ( 0.0640199 0.1933096 0.5374827), wk = 0.0031250 k( 125) = ( 0.0569066 0.1718308 0.5374827), wk = 0.0031250 k( 126) = ( 0.0497933 0.1503519 0.5374827), wk = 0.0031250 k( 127) = ( 0.0426800 0.1288731 0.5374827), wk = 0.0031250 k( 128) = ( 0.0355666 0.1073942 0.5374827), wk = 0.0031250 k( 129) = ( 0.0284533 0.0859154 0.5374827), wk = 0.0031250 k( 130) = ( 0.0213400 0.0644365 0.5374827), wk = 0.0031250 k( 131) = ( 0.0142267 0.0429577 0.5374827), wk = 0.0031250 k( 132) = ( 0.0071133 0.0214789 0.5374827), wk = 0.0031250 k( 133) = ( 0.0000000 0.0000000 0.5374827), wk = 0.0031250 k( 134) = ( 0.0000000 0.0000000 0.5374827), wk = 0.0031250 k( 135) = ( 0.0000000 0.0000000 0.5150876), wk = 0.0031250 k( 136) = ( 0.0000000 0.0000000 0.4926925), wk = 0.0031250 k( 137) = ( 0.0000000 0.0000000 0.4702974), wk = 0.0031250 k( 138) = ( 0.0000000 0.0000000 0.4479023), wk = 0.0031250 k( 139) = ( 0.0000000 0.0000000 0.4255072), wk = 0.0031250 k( 140) = ( 0.0000000 0.0000000 0.4031120), wk = 0.0031250 k( 141) = ( 0.0000000 0.0000000 0.3807169), wk = 0.0031250 k( 142) = ( 0.0000000 0.0000000 0.3583218), wk = 0.0031250 k( 143) = ( 0.0000000 0.0000000 0.3359267), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.3135316), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.2911365), wk = 0.0031250 k( 146) = ( 0.0000000 0.0000000 0.2687414), wk = 0.0031250 k( 147) = ( 0.0000000 0.0000000 0.2463463), wk = 0.0031250 k( 148) = ( 0.0000000 0.0000000 0.2239511), wk = 0.0031250 k( 149) = ( 0.0000000 0.0000000 0.2015560), wk = 0.0031250 k( 150) = ( 0.0000000 0.0000000 0.1791609), wk = 0.0031250 k( 151) = ( 0.0000000 0.0000000 0.1567658), wk = 0.0031250 k( 152) = ( 0.0000000 0.0000000 0.1343707), wk = 0.0031250 k( 153) = ( 0.0000000 0.0000000 0.1119756), wk = 0.0031250 k( 154) = ( 0.0000000 0.0000000 0.0895805), wk = 0.0031250 k( 155) = ( 0.0000000 0.0000000 0.0671853), wk = 0.0031250 k( 156) = ( 0.0000000 0.0000000 0.0447902), wk = 0.0031250 k( 157) = ( 0.0000000 0.0000000 0.0223951), wk = 0.0031250 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 160) = ( -0.0217391 0.0071995 -0.0000000), wk = 0.0031250 k( 161) = ( -0.0434783 0.0143991 -0.0000000), wk = 0.0031250 k( 162) = ( -0.0652174 0.0215986 -0.0000000), wk = 0.0031250 k( 163) = ( -0.0869565 0.0287981 -0.0000000), wk = 0.0031250 k( 164) = ( -0.1086957 0.0359976 -0.0000000), wk = 0.0031250 k( 165) = ( -0.1304348 0.0431972 -0.0000000), wk = 0.0031250 k( 166) = ( -0.1521739 0.0503967 -0.0000000), wk = 0.0031250 k( 167) = ( -0.1739130 0.0575962 -0.0000000), wk = 0.0031250 k( 168) = ( -0.1956522 0.0647957 -0.0000000), wk = 0.0031250 k( 169) = ( -0.2173913 0.0719953 -0.0000000), wk = 0.0031250 k( 170) = ( -0.2391304 0.0791948 -0.0000000), wk = 0.0031250 k( 171) = ( -0.2608696 0.0863943 -0.0000000), wk = 0.0031250 k( 172) = ( -0.2826087 0.0935939 -0.0000000), wk = 0.0031250 k( 173) = ( -0.3043478 0.1007934 -0.0000000), wk = 0.0031250 k( 174) = ( -0.3260870 0.1079929 -0.0000000), wk = 0.0031250 k( 175) = ( -0.3478261 0.1151924 -0.0000000), wk = 0.0031250 k( 176) = ( -0.3695652 0.1223920 -0.0000000), wk = 0.0031250 k( 177) = ( -0.3913044 0.1295915 -0.0000000), wk = 0.0031250 k( 178) = ( -0.4130435 0.1367910 -0.0000000), wk = 0.0031250 k( 179) = ( -0.4347826 0.1439906 -0.0000000), wk = 0.0031250 k( 180) = ( -0.4565217 0.1511901 -0.0000000), wk = 0.0031250 k( 181) = ( -0.4782609 0.1583896 -0.0000000), wk = 0.0031250 k( 182) = ( -0.5000000 0.1655891 -0.0000000), wk = 0.0031250 k( 183) = ( -0.5000000 0.1655891 -0.0000000), wk = 0.0031250 k( 184) = ( -0.4928200 0.1872693 -0.0000000), wk = 0.0031250 k( 185) = ( -0.4856400 0.2089495 -0.0000000), wk = 0.0031250 k( 186) = ( -0.4784600 0.2306297 -0.0000000), wk = 0.0031250 k( 187) = ( -0.4712800 0.2523099 -0.0000000), wk = 0.0031250 k( 188) = ( -0.4641000 0.2739901 -0.0000000), wk = 0.0031250 k( 189) = ( -0.4569200 0.2956703 -0.0000000), wk = 0.0031250 k( 190) = ( -0.4497399 0.3173505 -0.0000000), wk = 0.0031250 k( 191) = ( -0.4425599 0.3390306 -0.0000000), wk = 0.0031250 k( 192) = ( -0.4353799 0.3607108 -0.0000000), wk = 0.0031250 k( 193) = ( -0.4281999 0.3823910 -0.0000000), wk = 0.0031250 k( 194) = ( -0.4210199 0.4040712 -0.0000000), wk = 0.0031250 k( 195) = ( -0.4138399 0.4257514 -0.0000000), wk = 0.0031250 k( 196) = ( -0.4066599 0.4474316 -0.0000000), wk = 0.0031250 k( 197) = ( -0.3994799 0.4691118 -0.0000000), wk = 0.0031250 k( 198) = ( -0.3922999 0.4907920 -0.0000000), wk = 0.0031250 k( 199) = ( -0.3851199 0.5124722 -0.0000000), wk = 0.0031250 k( 200) = ( -0.3779399 0.5341524 -0.0000000), wk = 0.0031250 k( 201) = ( -0.3707599 0.5558326 -0.0000000), wk = 0.0031250 k( 202) = ( -0.3635798 0.5775128 -0.0000000), wk = 0.0031250 k( 203) = ( -0.3563999 0.5991929 -0.0000000), wk = 0.0031250 k( 204) = ( -0.3492198 0.6208731 -0.0000000), wk = 0.0031250 k( 205) = ( -0.3420398 0.6425533 -0.0000000), wk = 0.0031250 k( 206) = ( -0.3348598 0.6642335 -0.0000000), wk = 0.0031250 k( 207) = ( -0.3276798 0.6859137 -0.0000000), wk = 0.0031250 k( 208) = ( -0.3204998 0.7075939 -0.0000000), wk = 0.0031250 k( 209) = ( -0.3133198 0.7292741 -0.0000000), wk = 0.0031250 k( 210) = ( -0.3061398 0.7509543 -0.0000000), wk = 0.0031250 k( 211) = ( -0.2989598 0.7726345 -0.0000000), wk = 0.0031250 k( 212) = ( -0.2917798 0.7943146 -0.0000000), wk = 0.0031250 k( 213) = ( -0.2845998 0.8159948 -0.0000000), wk = 0.0031250 k( 214) = ( -0.2774198 0.8376750 -0.0000000), wk = 0.0031250 k( 215) = ( -0.2774198 0.8376750 -0.0000000), wk = 0.0031250 k( 216) = ( -0.2774198 0.8376750 0.0223951), wk = 0.0031250 k( 217) = ( -0.2774198 0.8376750 0.0447902), wk = 0.0031250 k( 218) = ( -0.2774198 0.8376750 0.0671853), wk = 0.0031250 k( 219) = ( -0.2774198 0.8376750 0.0895805), wk = 0.0031250 k( 220) = ( -0.2774198 0.8376750 0.1119756), wk = 0.0031250 k( 221) = ( -0.2774198 0.8376750 0.1343707), wk = 0.0031250 k( 222) = ( -0.2774198 0.8376750 0.1567658), wk = 0.0031250 k( 223) = ( -0.2774198 0.8376750 0.1791609), wk = 0.0031250 k( 224) = ( -0.2774198 0.8376750 0.2015560), wk = 0.0031250 k( 225) = ( -0.2774198 0.8376750 0.2239511), wk = 0.0031250 k( 226) = ( -0.2774198 0.8376750 0.2463463), wk = 0.0031250 k( 227) = ( -0.2774198 0.8376750 0.2687414), wk = 0.0031250 k( 228) = ( -0.2774198 0.8376750 0.2911365), wk = 0.0031250 k( 229) = ( -0.2774198 0.8376750 0.3135316), wk = 0.0031250 k( 230) = ( -0.2774198 0.8376750 0.3359267), wk = 0.0031250 k( 231) = ( -0.2774198 0.8376750 0.3583218), wk = 0.0031250 k( 232) = ( -0.2774198 0.8376750 0.3807169), wk = 0.0031250 k( 233) = ( -0.2774198 0.8376750 0.4031120), wk = 0.0031250 k( 234) = ( -0.2774198 0.8376750 0.4255072), wk = 0.0031250 k( 235) = ( -0.2774198 0.8376750 0.4479023), wk = 0.0031250 k( 236) = ( -0.2774198 0.8376750 0.4702974), wk = 0.0031250 k( 237) = ( -0.2774198 0.8376750 0.4926925), wk = 0.0031250 k( 238) = ( -0.2774198 0.8376750 0.5150876), wk = 0.0031250 k( 239) = ( -0.2774198 0.8376750 0.5374827), wk = 0.0031250 k( 240) = ( -0.2774198 0.8376750 0.5374827), wk = 0.0031250 k( 241) = ( -0.2845998 0.8159948 0.5374827), wk = 0.0031250 k( 242) = ( -0.2917798 0.7943146 0.5374827), wk = 0.0031250 k( 243) = ( -0.2989598 0.7726345 0.5374827), wk = 0.0031250 k( 244) = ( -0.3061398 0.7509543 0.5374827), wk = 0.0031250 k( 245) = ( -0.3133198 0.7292741 0.5374827), wk = 0.0031250 k( 246) = ( -0.3204998 0.7075939 0.5374827), wk = 0.0031250 k( 247) = ( -0.3276798 0.6859137 0.5374827), wk = 0.0031250 k( 248) = ( -0.3348598 0.6642335 0.5374827), wk = 0.0031250 k( 249) = ( -0.3420398 0.6425533 0.5374827), wk = 0.0031250 k( 250) = ( -0.3492198 0.6208731 0.5374827), wk = 0.0031250 k( 251) = ( -0.3563999 0.5991929 0.5374827), wk = 0.0031250 k( 252) = ( -0.3635798 0.5775128 0.5374827), wk = 0.0031250 k( 253) = ( -0.3707599 0.5558326 0.5374827), wk = 0.0031250 k( 254) = ( -0.3779399 0.5341524 0.5374827), wk = 0.0031250 k( 255) = ( -0.3851199 0.5124722 0.5374827), wk = 0.0031250 k( 256) = ( -0.3922999 0.4907920 0.5374827), wk = 0.0031250 k( 257) = ( -0.3994799 0.4691118 0.5374827), wk = 0.0031250 k( 258) = ( -0.4066599 0.4474316 0.5374827), wk = 0.0031250 k( 259) = ( -0.4138399 0.4257514 0.5374827), wk = 0.0031250 k( 260) = ( -0.4210199 0.4040712 0.5374827), wk = 0.0031250 k( 261) = ( -0.4281999 0.3823910 0.5374827), wk = 0.0031250 k( 262) = ( -0.4353799 0.3607108 0.5374827), wk = 0.0031250 k( 263) = ( -0.4425599 0.3390306 0.5374827), wk = 0.0031250 k( 264) = ( -0.4497399 0.3173505 0.5374827), wk = 0.0031250 k( 265) = ( -0.4569200 0.2956703 0.5374827), wk = 0.0031250 k( 266) = ( -0.4641000 0.2739901 0.5374827), wk = 0.0031250 k( 267) = ( -0.4712800 0.2523099 0.5374827), wk = 0.0031250 k( 268) = ( -0.4784600 0.2306297 0.5374827), wk = 0.0031250 k( 269) = ( -0.4856400 0.2089495 0.5374827), wk = 0.0031250 k( 270) = ( -0.4928200 0.1872693 0.5374827), wk = 0.0031250 k( 271) = ( -0.5000000 0.1655891 0.5374827), wk = 0.0031250 k( 272) = ( -0.5000000 0.1655891 0.5374827), wk = 0.0031250 k( 273) = ( -0.5000000 0.1655891 0.5150876), wk = 0.0031250 k( 274) = ( -0.5000000 0.1655891 0.4926925), wk = 0.0031250 k( 275) = ( -0.5000000 0.1655891 0.4702974), wk = 0.0031250 k( 276) = ( -0.5000000 0.1655891 0.4479023), wk = 0.0031250 k( 277) = ( -0.5000000 0.1655891 0.4255072), wk = 0.0031250 k( 278) = ( -0.5000000 0.1655891 0.4031120), wk = 0.0031250 k( 279) = ( -0.5000000 0.1655891 0.3807169), wk = 0.0031250 k( 280) = ( -0.5000000 0.1655891 0.3583218), wk = 0.0031250 k( 281) = ( -0.5000000 0.1655891 0.3359267), wk = 0.0031250 k( 282) = ( -0.5000000 0.1655891 0.3135316), wk = 0.0031250 k( 283) = ( -0.5000000 0.1655891 0.2911365), wk = 0.0031250 k( 284) = ( -0.5000000 0.1655891 0.2687414), wk = 0.0031250 k( 285) = ( -0.5000000 0.1655891 0.2463463), wk = 0.0031250 k( 286) = ( -0.5000000 0.1655891 0.2239511), wk = 0.0031250 k( 287) = ( -0.5000000 0.1655891 0.2015560), wk = 0.0031250 k( 288) = ( -0.5000000 0.1655891 0.1791609), wk = 0.0031250 k( 289) = ( -0.5000000 0.1655891 0.1567658), wk = 0.0031250 k( 290) = ( -0.5000000 0.1655891 0.1343707), wk = 0.0031250 k( 291) = ( -0.5000000 0.1655891 0.1119756), wk = 0.0031250 k( 292) = ( -0.5000000 0.1655891 0.0895805), wk = 0.0031250 k( 293) = ( -0.5000000 0.1655891 0.0671853), wk = 0.0031250 k( 294) = ( -0.5000000 0.1655891 0.0447902), wk = 0.0031250 k( 295) = ( -0.5000000 0.1655891 0.0223951), wk = 0.0031250 k( 296) = ( -0.5000000 0.1655891 -0.0000000), wk = 0.0031250 k( 297) = ( 0.0000000 0.0000000 0.5374827), wk = 0.0031250 k( 298) = ( -0.0217391 0.0071995 0.5374827), wk = 0.0031250 k( 299) = ( -0.0434783 0.0143991 0.5374827), wk = 0.0031250 k( 300) = ( -0.0652174 0.0215986 0.5374827), wk = 0.0031250 k( 301) = ( -0.0869565 0.0287981 0.5374827), wk = 0.0031250 k( 302) = ( -0.1086957 0.0359976 0.5374827), wk = 0.0031250 k( 303) = ( -0.1304348 0.0431972 0.5374827), wk = 0.0031250 k( 304) = ( -0.1521739 0.0503967 0.5374827), wk = 0.0031250 k( 305) = ( -0.1739130 0.0575962 0.5374827), wk = 0.0031250 k( 306) = ( -0.1956522 0.0647957 0.5374827), wk = 0.0031250 k( 307) = ( -0.2173913 0.0719953 0.5374827), wk = 0.0031250 k( 308) = ( -0.2391304 0.0791948 0.5374827), wk = 0.0031250 k( 309) = ( -0.2608696 0.0863943 0.5374827), wk = 0.0031250 k( 310) = ( -0.2826087 0.0935939 0.5374827), wk = 0.0031250 k( 311) = ( -0.3043478 0.1007934 0.5374827), wk = 0.0031250 k( 312) = ( -0.3260870 0.1079929 0.5374827), wk = 0.0031250 k( 313) = ( -0.3478261 0.1151924 0.5374827), wk = 0.0031250 k( 314) = ( -0.3695652 0.1223920 0.5374827), wk = 0.0031250 k( 315) = ( -0.3913044 0.1295915 0.5374827), wk = 0.0031250 k( 316) = ( -0.4130435 0.1367910 0.5374827), wk = 0.0031250 k( 317) = ( -0.4347826 0.1439906 0.5374827), wk = 0.0031250 k( 318) = ( -0.4565217 0.1511901 0.5374827), wk = 0.0031250 k( 319) = ( -0.4782609 0.1583896 0.5374827), wk = 0.0031250 k( 320) = ( -0.5000000 0.1655891 0.5374827), wk = 0.0031250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0071133 0.0071133 0.0000000), wk = 0.0031250 k( 3) = ( 0.0142267 0.0142266 -0.0000000), wk = 0.0031250 k( 4) = ( 0.0213400 0.0213400 0.0000000), wk = 0.0031250 k( 5) = ( 0.0284533 0.0284533 0.0000000), wk = 0.0031250 k( 6) = ( 0.0355666 0.0355666 0.0000000), wk = 0.0031250 k( 7) = ( 0.0426800 0.0426800 0.0000000), wk = 0.0031250 k( 8) = ( 0.0497933 0.0497933 0.0000000), wk = 0.0031250 k( 9) = ( 0.0569066 0.0569066 0.0000000), wk = 0.0031250 k( 10) = ( 0.0640199 0.0640199 0.0000000), wk = 0.0031250 k( 11) = ( 0.0711333 0.0711333 0.0000000), wk = 0.0031250 k( 12) = ( 0.0782466 0.0782466 -0.0000000), wk = 0.0031250 k( 13) = ( 0.0853599 0.0853599 0.0000000), wk = 0.0031250 k( 14) = ( 0.0924733 0.0924732 -0.0000000), wk = 0.0031250 k( 15) = ( 0.0995866 0.0995866 0.0000000), wk = 0.0031250 k( 16) = ( 0.1066999 0.1066999 0.0000000), wk = 0.0031250 k( 17) = ( 0.1138132 0.1138132 0.0000000), wk = 0.0031250 k( 18) = ( 0.1209266 0.1209266 -0.0000000), wk = 0.0031250 k( 19) = ( 0.1280399 0.1280399 -0.0000000), wk = 0.0031250 k( 20) = ( 0.1351532 0.1351532 -0.0000000), wk = 0.0031250 k( 21) = ( 0.1422665 0.1422665 0.0000000), wk = 0.0031250 k( 22) = ( 0.1493799 0.1493799 0.0000000), wk = 0.0031250 k( 23) = ( 0.1564932 0.1564932 -0.0000000), wk = 0.0031250 k( 24) = ( 0.1636065 0.1636065 0.0000000), wk = 0.0031250 k( 25) = ( 0.1707199 0.1707198 -0.0000000), wk = 0.0031250 k( 26) = ( 0.1778332 0.1778332 -0.0000000), wk = 0.0031250 k( 27) = ( 0.1849465 0.1849465 0.0000000), wk = 0.0031250 k( 28) = ( 0.1920598 0.1920598 0.0000000), wk = 0.0031250 k( 29) = ( 0.1991732 0.1991732 0.0000000), wk = 0.0031250 k( 30) = ( 0.2062865 0.2062865 0.0000000), wk = 0.0031250 k( 31) = ( 0.2133998 0.2133998 0.0000000), wk = 0.0031250 k( 32) = ( 0.2205131 0.2205131 -0.0000000), wk = 0.0031250 k( 33) = ( 0.2276265 0.2276265 0.0000000), wk = 0.0031250 k( 34) = ( 0.2347398 0.2347398 0.0000000), wk = 0.0031250 k( 35) = ( 0.2418531 0.2418531 -0.0000000), wk = 0.0031250 k( 36) = ( 0.2489665 0.2489664 -0.0000000), wk = 0.0031250 k( 37) = ( 0.2560798 0.2560798 -0.0000000), wk = 0.0031250 k( 38) = ( 0.2631931 0.2631931 0.0000000), wk = 0.0031250 k( 39) = ( 0.2703064 0.2703064 0.0000000), wk = 0.0031250 k( 40) = ( 0.2774198 0.2774198 -0.0000000), wk = 0.0031250 k( 41) = ( 0.2774198 0.2774198 -0.0000000), wk = 0.0031250 k( 42) = ( 0.2560798 0.2945413 0.0000000), wk = 0.0031250 k( 43) = ( 0.2347398 0.3116629 0.0000000), wk = 0.0031250 k( 44) = ( 0.2133998 0.3287844 0.0000000), wk = 0.0031250 k( 45) = ( 0.1920598 0.3459060 0.0000000), wk = 0.0031250 k( 46) = ( 0.1707199 0.3630275 0.0000000), wk = 0.0031250 k( 47) = ( 0.1493799 0.3801491 -0.0000000), wk = 0.0031250 k( 48) = ( 0.1280399 0.3972707 -0.0000000), wk = 0.0031250 k( 49) = ( 0.1066999 0.4143922 0.0000000), wk = 0.0031250 k( 50) = ( 0.0853599 0.4315138 0.0000000), wk = 0.0031250 k( 51) = ( 0.0640199 0.4486353 0.0000000), wk = 0.0031250 k( 52) = ( 0.0426800 0.4657569 0.0000000), wk = 0.0031250 k( 53) = ( 0.0213400 0.4828784 0.0000000), wk = 0.0031250 k( 54) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031250 k( 55) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031250 k( 56) = ( 0.0000000 0.5000000 0.0208333), wk = 0.0031250 k( 57) = ( 0.0000000 0.5000000 0.0416667), wk = 0.0031250 k( 58) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0031250 k( 59) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0031250 k( 60) = ( 0.0000000 0.5000000 0.1041667), wk = 0.0031250 k( 61) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0031250 k( 62) = ( 0.0000000 0.5000000 0.1458333), wk = 0.0031250 k( 63) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0031250 k( 64) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0031250 k( 65) = ( 0.0000000 0.5000000 0.2083333), wk = 0.0031250 k( 66) = ( 0.0000000 0.5000000 0.2291667), wk = 0.0031250 k( 67) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0031250 k( 68) = ( 0.0000000 0.5000000 0.2708333), wk = 0.0031250 k( 69) = ( 0.0000000 0.5000000 0.2916667), wk = 0.0031250 k( 70) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0031250 k( 71) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0031250 k( 72) = ( 0.0000000 0.5000000 0.3541667), wk = 0.0031250 k( 73) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0031250 k( 74) = ( 0.0000000 0.5000000 0.3958333), wk = 0.0031250 k( 75) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0031250 k( 76) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0031250 k( 77) = ( 0.0000000 0.5000000 0.4583333), wk = 0.0031250 k( 78) = ( 0.0000000 0.5000000 0.4791667), wk = 0.0031250 k( 79) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031250 k( 80) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031250 k( 81) = ( 0.0213400 0.4828784 0.5000000), wk = 0.0031250 k( 82) = ( 0.0426800 0.4657569 0.5000000), wk = 0.0031250 k( 83) = ( 0.0640199 0.4486353 0.5000000), wk = 0.0031250 k( 84) = ( 0.0853599 0.4315138 0.5000000), wk = 0.0031250 k( 85) = ( 0.1066999 0.4143922 0.5000000), wk = 0.0031250 k( 86) = ( 0.1280399 0.3972707 0.5000000), wk = 0.0031250 k( 87) = ( 0.1493799 0.3801491 0.5000000), wk = 0.0031250 k( 88) = ( 0.1707199 0.3630275 0.5000000), wk = 0.0031250 k( 89) = ( 0.1920598 0.3459060 0.5000000), wk = 0.0031250 k( 90) = ( 0.2133998 0.3287844 0.5000000), wk = 0.0031250 k( 91) = ( 0.2347398 0.3116629 0.5000000), wk = 0.0031250 k( 92) = ( 0.2560798 0.2945413 0.5000000), wk = 0.0031250 k( 93) = ( 0.2774198 0.2774198 0.5000000), wk = 0.0031250 k( 94) = ( 0.2774198 0.2774198 0.5000000), wk = 0.0031250 k( 95) = ( 0.2703064 0.2703064 0.5000000), wk = 0.0031250 k( 96) = ( 0.2631931 0.2631931 0.5000000), wk = 0.0031250 k( 97) = ( 0.2560798 0.2560798 0.5000000), wk = 0.0031250 k( 98) = ( 0.2489665 0.2489664 0.5000000), wk = 0.0031250 k( 99) = ( 0.2418531 0.2418531 0.5000000), wk = 0.0031250 k( 100) = ( 0.2347398 0.2347398 0.5000000), wk = 0.0031250 k( 101) = ( 0.2276265 0.2276265 0.5000000), wk = 0.0031250 k( 102) = ( 0.2205131 0.2205131 0.5000000), wk = 0.0031250 k( 103) = ( 0.2133998 0.2133998 0.5000000), wk = 0.0031250 k( 104) = ( 0.2062865 0.2062865 0.5000000), wk = 0.0031250 k( 105) = ( 0.1991732 0.1991732 0.5000000), wk = 0.0031250 k( 106) = ( 0.1920598 0.1920598 0.5000000), wk = 0.0031250 k( 107) = ( 0.1849465 0.1849465 0.5000000), wk = 0.0031250 k( 108) = ( 0.1778332 0.1778332 0.5000000), wk = 0.0031250 k( 109) = ( 0.1707199 0.1707198 0.5000000), wk = 0.0031250 k( 110) = ( 0.1636065 0.1636065 0.5000000), wk = 0.0031250 k( 111) = ( 0.1564932 0.1564932 0.5000000), wk = 0.0031250 k( 112) = ( 0.1493799 0.1493799 0.5000000), wk = 0.0031250 k( 113) = ( 0.1422665 0.1422665 0.5000000), wk = 0.0031250 k( 114) = ( 0.1351532 0.1351532 0.5000000), wk = 0.0031250 k( 115) = ( 0.1280399 0.1280399 0.5000000), wk = 0.0031250 k( 116) = ( 0.1209266 0.1209266 0.5000000), wk = 0.0031250 k( 117) = ( 0.1138132 0.1138132 0.5000000), wk = 0.0031250 k( 118) = ( 0.1066999 0.1066999 0.5000000), wk = 0.0031250 k( 119) = ( 0.0995866 0.0995866 0.5000000), wk = 0.0031250 k( 120) = ( 0.0924733 0.0924732 0.5000000), wk = 0.0031250 k( 121) = ( 0.0853599 0.0853599 0.5000000), wk = 0.0031250 k( 122) = ( 0.0782466 0.0782466 0.5000000), wk = 0.0031250 k( 123) = ( 0.0711333 0.0711333 0.5000000), wk = 0.0031250 k( 124) = ( 0.0640199 0.0640199 0.5000000), wk = 0.0031250 k( 125) = ( 0.0569066 0.0569066 0.5000000), wk = 0.0031250 k( 126) = ( 0.0497933 0.0497933 0.5000000), wk = 0.0031250 k( 127) = ( 0.0426800 0.0426800 0.5000000), wk = 0.0031250 k( 128) = ( 0.0355666 0.0355666 0.5000000), wk = 0.0031250 k( 129) = ( 0.0284533 0.0284533 0.5000000), wk = 0.0031250 k( 130) = ( 0.0213400 0.0213400 0.5000000), wk = 0.0031250 k( 131) = ( 0.0142267 0.0142266 0.5000000), wk = 0.0031250 k( 132) = ( 0.0071133 0.0071133 0.5000000), wk = 0.0031250 k( 133) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031250 k( 134) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031250 k( 135) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0031250 k( 136) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0031250 k( 137) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0031250 k( 138) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0031250 k( 139) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0031250 k( 140) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0031250 k( 141) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0031250 k( 142) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031250 k( 143) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0031250 k( 146) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031250 k( 147) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0031250 k( 148) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0031250 k( 149) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0031250 k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031250 k( 151) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0031250 k( 152) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0031250 k( 153) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0031250 k( 154) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0031250 k( 155) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0031250 k( 156) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0031250 k( 157) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0031250 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 160) = ( -0.0217391 0.0217391 0.0000000), wk = 0.0031250 k( 161) = ( -0.0434783 0.0434783 0.0000000), wk = 0.0031250 k( 162) = ( -0.0652174 0.0652174 0.0000000), wk = 0.0031250 k( 163) = ( -0.0869565 0.0869565 0.0000000), wk = 0.0031250 k( 164) = ( -0.1086957 0.1086957 0.0000000), wk = 0.0031250 k( 165) = ( -0.1304348 0.1304348 0.0000000), wk = 0.0031250 k( 166) = ( -0.1521739 0.1521739 -0.0000000), wk = 0.0031250 k( 167) = ( -0.1739130 0.1739130 0.0000000), wk = 0.0031250 k( 168) = ( -0.1956522 0.1956522 0.0000000), wk = 0.0031250 k( 169) = ( -0.2173913 0.2173913 0.0000000), wk = 0.0031250 k( 170) = ( -0.2391304 0.2391304 -0.0000000), wk = 0.0031250 k( 171) = ( -0.2608696 0.2608696 -0.0000000), wk = 0.0031250 k( 172) = ( -0.2826087 0.2826087 -0.0000000), wk = 0.0031250 k( 173) = ( -0.3043478 0.3043478 -0.0000000), wk = 0.0031250 k( 174) = ( -0.3260870 0.3260870 -0.0000000), wk = 0.0031250 k( 175) = ( -0.3478261 0.3478261 -0.0000000), wk = 0.0031250 k( 176) = ( -0.3695652 0.3695652 -0.0000000), wk = 0.0031250 k( 177) = ( -0.3913044 0.3913043 -0.0000000), wk = 0.0031250 k( 178) = ( -0.4130435 0.4130435 -0.0000000), wk = 0.0031250 k( 179) = ( -0.4347826 0.4347826 -0.0000000), wk = 0.0031250 k( 180) = ( -0.4565217 0.4565217 -0.0000000), wk = 0.0031250 k( 181) = ( -0.4782609 0.4782609 -0.0000000), wk = 0.0031250 k( 182) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0031250 k( 183) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0031250 k( 184) = ( -0.4928200 0.5071800 0.0000000), wk = 0.0031250 k( 185) = ( -0.4856400 0.5143600 0.0000000), wk = 0.0031250 k( 186) = ( -0.4784600 0.5215400 0.0000000), wk = 0.0031250 k( 187) = ( -0.4712800 0.5287200 -0.0000000), wk = 0.0031250 k( 188) = ( -0.4641000 0.5359000 -0.0000000), wk = 0.0031250 k( 189) = ( -0.4569200 0.5430800 -0.0000000), wk = 0.0031250 k( 190) = ( -0.4497399 0.5502601 -0.0000000), wk = 0.0031250 k( 191) = ( -0.4425599 0.5574401 -0.0000000), wk = 0.0031250 k( 192) = ( -0.4353799 0.5646201 -0.0000000), wk = 0.0031250 k( 193) = ( -0.4281999 0.5718001 -0.0000000), wk = 0.0031250 k( 194) = ( -0.4210199 0.5789801 0.0000000), wk = 0.0031250 k( 195) = ( -0.4138399 0.5861601 -0.0000000), wk = 0.0031250 k( 196) = ( -0.4066599 0.5933401 -0.0000000), wk = 0.0031250 k( 197) = ( -0.3994799 0.6005201 -0.0000000), wk = 0.0031250 k( 198) = ( -0.3922999 0.6077001 -0.0000000), wk = 0.0031250 k( 199) = ( -0.3851199 0.6148801 -0.0000000), wk = 0.0031250 k( 200) = ( -0.3779399 0.6220601 0.0000000), wk = 0.0031250 k( 201) = ( -0.3707599 0.6292401 0.0000000), wk = 0.0031250 k( 202) = ( -0.3635798 0.6364201 0.0000000), wk = 0.0031250 k( 203) = ( -0.3563999 0.6436001 -0.0000000), wk = 0.0031250 k( 204) = ( -0.3492198 0.6507802 0.0000000), wk = 0.0031250 k( 205) = ( -0.3420398 0.6579602 -0.0000000), wk = 0.0031250 k( 206) = ( -0.3348598 0.6651402 0.0000000), wk = 0.0031250 k( 207) = ( -0.3276798 0.6723202 -0.0000000), wk = 0.0031250 k( 208) = ( -0.3204998 0.6795002 0.0000000), wk = 0.0031250 k( 209) = ( -0.3133198 0.6866802 -0.0000000), wk = 0.0031250 k( 210) = ( -0.3061398 0.6938602 -0.0000000), wk = 0.0031250 k( 211) = ( -0.2989598 0.7010402 -0.0000000), wk = 0.0031250 k( 212) = ( -0.2917798 0.7082202 -0.0000000), wk = 0.0031250 k( 213) = ( -0.2845998 0.7154002 -0.0000000), wk = 0.0031250 k( 214) = ( -0.2774198 0.7225802 0.0000000), wk = 0.0031250 k( 215) = ( -0.2774198 0.7225802 0.0000000), wk = 0.0031250 k( 216) = ( -0.2774198 0.7225802 0.0208333), wk = 0.0031250 k( 217) = ( -0.2774198 0.7225802 0.0416667), wk = 0.0031250 k( 218) = ( -0.2774198 0.7225802 0.0625000), wk = 0.0031250 k( 219) = ( -0.2774198 0.7225802 0.0833333), wk = 0.0031250 k( 220) = ( -0.2774198 0.7225802 0.1041667), wk = 0.0031250 k( 221) = ( -0.2774198 0.7225802 0.1250000), wk = 0.0031250 k( 222) = ( -0.2774198 0.7225802 0.1458333), wk = 0.0031250 k( 223) = ( -0.2774198 0.7225802 0.1666667), wk = 0.0031250 k( 224) = ( -0.2774198 0.7225802 0.1875000), wk = 0.0031250 k( 225) = ( -0.2774198 0.7225802 0.2083333), wk = 0.0031250 k( 226) = ( -0.2774198 0.7225802 0.2291667), wk = 0.0031250 k( 227) = ( -0.2774198 0.7225802 0.2500000), wk = 0.0031250 k( 228) = ( -0.2774198 0.7225802 0.2708333), wk = 0.0031250 k( 229) = ( -0.2774198 0.7225802 0.2916667), wk = 0.0031250 k( 230) = ( -0.2774198 0.7225802 0.3125000), wk = 0.0031250 k( 231) = ( -0.2774198 0.7225802 0.3333333), wk = 0.0031250 k( 232) = ( -0.2774198 0.7225802 0.3541667), wk = 0.0031250 k( 233) = ( -0.2774198 0.7225802 0.3750000), wk = 0.0031250 k( 234) = ( -0.2774198 0.7225802 0.3958333), wk = 0.0031250 k( 235) = ( -0.2774198 0.7225802 0.4166667), wk = 0.0031250 k( 236) = ( -0.2774198 0.7225802 0.4375000), wk = 0.0031250 k( 237) = ( -0.2774198 0.7225802 0.4583333), wk = 0.0031250 k( 238) = ( -0.2774198 0.7225802 0.4791667), wk = 0.0031250 k( 239) = ( -0.2774198 0.7225802 0.5000000), wk = 0.0031250 k( 240) = ( -0.2774198 0.7225802 0.5000000), wk = 0.0031250 k( 241) = ( -0.2845998 0.7154002 0.5000000), wk = 0.0031250 k( 242) = ( -0.2917798 0.7082202 0.5000000), wk = 0.0031250 k( 243) = ( -0.2989598 0.7010402 0.5000000), wk = 0.0031250 k( 244) = ( -0.3061398 0.6938602 0.5000000), wk = 0.0031250 k( 245) = ( -0.3133198 0.6866802 0.5000000), wk = 0.0031250 k( 246) = ( -0.3204998 0.6795002 0.5000000), wk = 0.0031250 k( 247) = ( -0.3276798 0.6723202 0.5000000), wk = 0.0031250 k( 248) = ( -0.3348598 0.6651402 0.5000000), wk = 0.0031250 k( 249) = ( -0.3420398 0.6579602 0.5000000), wk = 0.0031250 k( 250) = ( -0.3492198 0.6507802 0.5000000), wk = 0.0031250 k( 251) = ( -0.3563999 0.6436001 0.5000000), wk = 0.0031250 k( 252) = ( -0.3635798 0.6364201 0.5000000), wk = 0.0031250 k( 253) = ( -0.3707599 0.6292401 0.5000000), wk = 0.0031250 k( 254) = ( -0.3779399 0.6220601 0.5000000), wk = 0.0031250 k( 255) = ( -0.3851199 0.6148801 0.5000000), wk = 0.0031250 k( 256) = ( -0.3922999 0.6077001 0.5000000), wk = 0.0031250 k( 257) = ( -0.3994799 0.6005201 0.5000000), wk = 0.0031250 k( 258) = ( -0.4066599 0.5933401 0.5000000), wk = 0.0031250 k( 259) = ( -0.4138399 0.5861601 0.5000000), wk = 0.0031250 k( 260) = ( -0.4210199 0.5789801 0.5000000), wk = 0.0031250 k( 261) = ( -0.4281999 0.5718001 0.5000000), wk = 0.0031250 k( 262) = ( -0.4353799 0.5646201 0.5000000), wk = 0.0031250 k( 263) = ( -0.4425599 0.5574401 0.5000000), wk = 0.0031250 k( 264) = ( -0.4497399 0.5502601 0.5000000), wk = 0.0031250 k( 265) = ( -0.4569200 0.5430800 0.5000000), wk = 0.0031250 k( 266) = ( -0.4641000 0.5359000 0.5000000), wk = 0.0031250 k( 267) = ( -0.4712800 0.5287200 0.5000000), wk = 0.0031250 k( 268) = ( -0.4784600 0.5215400 0.5000000), wk = 0.0031250 k( 269) = ( -0.4856400 0.5143600 0.5000000), wk = 0.0031250 k( 270) = ( -0.4928200 0.5071800 0.5000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.5000000 0.4791667), wk = 0.0031250 k( 274) = ( -0.5000000 0.5000000 0.4583333), wk = 0.0031250 k( 275) = ( -0.5000000 0.5000000 0.4375000), wk = 0.0031250 k( 276) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0031250 k( 277) = ( -0.5000000 0.5000000 0.3958333), wk = 0.0031250 k( 278) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0031250 k( 279) = ( -0.5000000 0.5000000 0.3541667), wk = 0.0031250 k( 280) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0031250 k( 281) = ( -0.5000000 0.5000000 0.3125000), wk = 0.0031250 k( 282) = ( -0.5000000 0.5000000 0.2916667), wk = 0.0031250 k( 283) = ( -0.5000000 0.5000000 0.2708333), wk = 0.0031250 k( 284) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0031250 k( 285) = ( -0.5000000 0.5000000 0.2291667), wk = 0.0031250 k( 286) = ( -0.5000000 0.5000000 0.2083333), wk = 0.0031250 k( 287) = ( -0.5000000 0.5000000 0.1875000), wk = 0.0031250 k( 288) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0031250 k( 289) = ( -0.5000000 0.5000000 0.1458333), wk = 0.0031250 k( 290) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0031250 k( 291) = ( -0.5000000 0.5000000 0.1041667), wk = 0.0031250 k( 292) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0031250 k( 293) = ( -0.5000000 0.5000000 0.0625000), wk = 0.0031250 k( 294) = ( -0.5000000 0.5000000 0.0416667), wk = 0.0031250 k( 295) = ( -0.5000000 0.5000000 0.0208333), wk = 0.0031250 k( 296) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0031250 k( 297) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031250 k( 298) = ( -0.0217391 0.0217391 0.5000000), wk = 0.0031250 k( 299) = ( -0.0434783 0.0434783 0.5000000), wk = 0.0031250 k( 300) = ( -0.0652174 0.0652174 0.5000000), wk = 0.0031250 k( 301) = ( -0.0869565 0.0869565 0.5000000), wk = 0.0031250 k( 302) = ( -0.1086957 0.1086957 0.5000000), wk = 0.0031250 k( 303) = ( -0.1304348 0.1304348 0.5000000), wk = 0.0031250 k( 304) = ( -0.1521739 0.1521739 0.5000000), wk = 0.0031250 k( 305) = ( -0.1739130 0.1739130 0.5000000), wk = 0.0031250 k( 306) = ( -0.1956522 0.1956522 0.5000000), wk = 0.0031250 k( 307) = ( -0.2173913 0.2173913 0.5000000), wk = 0.0031250 k( 308) = ( -0.2391304 0.2391304 0.5000000), wk = 0.0031250 k( 309) = ( -0.2608696 0.2608696 0.5000000), wk = 0.0031250 k( 310) = ( -0.2826087 0.2826087 0.5000000), wk = 0.0031250 k( 311) = ( -0.3043478 0.3043478 0.5000000), wk = 0.0031250 k( 312) = ( -0.3260870 0.3260870 0.5000000), wk = 0.0031250 k( 313) = ( -0.3478261 0.3478261 0.5000000), wk = 0.0031250 k( 314) = ( -0.3695652 0.3695652 0.5000000), wk = 0.0031250 k( 315) = ( -0.3913044 0.3913043 0.5000000), wk = 0.0031250 k( 316) = ( -0.4130435 0.4130435 0.5000000), wk = 0.0031250 k( 317) = ( -0.4347826 0.4347826 0.5000000), wk = 0.0031250 k( 318) = ( -0.4565217 0.4565217 0.5000000), wk = 0.0031250 k( 319) = ( -0.4782609 0.4782609 0.5000000), wk = 0.0031250 k( 320) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031250 Dense grid: 68273 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 374, 36) NL pseudopotentials 0.50 Mb ( 187, 176) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1422) G-vector shells 0.01 Mb ( 730) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 374, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.19 Mb ( 176, 2, 36) The potential is recalculated from file : ./LaGe.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.9 secs Computing kpt #: 2 total cpu time spent up to now is 44.6 secs Computing kpt #: 3 total cpu time spent up to now is 47.9 secs Computing kpt #: 4 total cpu time spent up to now is 51.3 secs Computing kpt #: 5 total cpu time spent up to now is 54.5 secs Computing kpt #: 6 total cpu time spent up to now is 57.6 secs Computing kpt #: 7 total cpu time spent up to now is 60.8 secs Computing kpt #: 8 total cpu time spent up to now is 64.0 secs Computing kpt #: 9 total cpu time spent up to now is 67.2 secs Computing kpt #: 10 total cpu time spent up to now is 70.4 secs Computing kpt #: 11 total cpu time spent up to now is 73.7 secs Computing kpt #: 12 total cpu time spent up to now is 77.1 secs Computing kpt #: 13 total cpu time spent up to now is 80.9 secs Computing kpt #: 14 total cpu time spent up to now is 84.8 secs Computing kpt #: 15 total cpu time spent up to now is 88.8 secs Computing kpt #: 16 total cpu time spent up to now is 92.1 secs Computing kpt #: 17 total cpu time spent up to now is 95.3 secs Computing kpt #: 18 total cpu time spent up to now is 98.5 secs Computing kpt #: 19 total cpu time spent up to now is 101.6 secs Computing kpt #: 20 total cpu time spent up to now is 105.1 secs Computing kpt #: 21 total cpu time spent up to now is 108.5 secs Computing kpt #: 22 total cpu time spent up to now is 112.1 secs Computing kpt #: 23 total cpu time spent up to now is 116.3 secs Computing kpt #: 24 total cpu time spent up to now is 119.9 secs Computing kpt #: 25 total cpu time spent up to now is 123.2 secs Computing kpt #: 26 total cpu time spent up to now is 126.4 secs Computing kpt #: 27 total cpu time spent up to now is 129.6 secs Computing kpt #: 28 total cpu time spent up to now is 132.8 secs Computing kpt #: 29 total cpu time spent up to now is 135.9 secs Computing kpt #: 30 total cpu time spent up to now is 139.1 secs Computing kpt #: 31 total cpu time spent up to now is 142.2 secs Computing kpt #: 32 total cpu time spent up to now is 145.3 secs Computing kpt #: 33 total cpu time spent up to now is 148.3 secs Computing kpt #: 34 total cpu time spent up to now is 151.5 secs Computing kpt #: 35 total cpu time spent up to now is 154.7 secs Computing kpt #: 36 total cpu time spent up to now is 157.8 secs Computing kpt #: 37 total cpu time spent up to now is 161.0 secs Computing kpt #: 38 total cpu time spent up to now is 164.3 secs Computing kpt #: 39 total cpu time spent up to now is 167.5 secs Computing kpt #: 40 total cpu time spent up to now is 170.8 secs Computing kpt #: 41 total cpu time spent up to now is 174.1 secs Computing kpt #: 42 total cpu time spent up to now is 177.7 secs Computing kpt #: 43 total cpu time spent up to now is 181.0 secs Computing kpt #: 44 total cpu time spent up to now is 184.3 secs Computing kpt #: 45 total cpu time spent up to now is 187.7 secs Computing kpt #: 46 total cpu time spent up to now is 191.0 secs Computing kpt #: 47 total cpu time spent up to now is 194.4 secs Computing kpt #: 48 total cpu time spent up to now is 197.9 secs Computing kpt #: 49 total cpu time spent up to now is 201.5 secs Computing kpt #: 50 total cpu time spent up to now is 205.3 secs Computing kpt #: 51 total cpu time spent up to now is 209.0 secs Computing kpt #: 52 total cpu time spent up to now is 212.6 secs Computing kpt #: 53 total cpu time spent up to now is 216.4 secs Computing kpt #: 54 total cpu time spent up to now is 220.1 secs Computing kpt #: 55 total cpu time spent up to now is 223.8 secs Computing kpt #: 56 total cpu time spent up to now is 227.5 secs Computing kpt #: 57 total cpu time spent up to now is 231.1 secs Computing kpt #: 58 total cpu time spent up to now is 234.8 secs Computing kpt #: 59 total cpu time spent up to now is 238.5 secs Computing kpt #: 60 total cpu time spent up to now is 242.2 secs Computing kpt #: 61 total cpu time spent up to now is 246.0 secs Computing kpt #: 62 total cpu time spent up to now is 249.6 secs Computing kpt #: 63 total cpu time spent up to now is 253.2 secs Computing kpt #: 64 total cpu time spent up to now is 257.2 secs Computing kpt #: 65 total cpu time spent up to now is 261.1 secs Computing kpt #: 66 total cpu time spent up to now is 265.2 secs Computing kpt #: 67 total cpu time spent up to now is 269.3 secs Computing kpt #: 68 total cpu time spent up to now is 273.2 secs Computing kpt #: 69 total cpu time spent up to now is 276.6 secs Computing kpt #: 70 total cpu time spent up to now is 279.9 secs Computing kpt #: 71 total cpu time spent up to now is 283.1 secs Computing kpt #: 72 total cpu time spent up to now is 286.4 secs Computing kpt #: 73 total cpu time spent up to now is 289.6 secs Computing kpt #: 74 total cpu time spent up to now is 292.6 secs Computing kpt #: 75 total cpu time spent up to now is 295.5 secs Computing kpt #: 76 total cpu time spent up to now is 298.5 secs Computing kpt #: 77 total cpu time spent up to now is 301.6 secs Computing kpt #: 78 total cpu time spent up to now is 304.6 secs Computing kpt #: 79 total cpu time spent up to now is 307.6 secs Computing kpt #: 80 total cpu time spent up to now is 310.6 secs Computing kpt #: 81 total cpu time spent up to now is 313.8 secs Computing kpt #: 82 total cpu time spent up to now is 316.8 secs Computing kpt #: 83 total cpu time spent up to now is 319.7 secs Computing kpt #: 84 total cpu time spent up to now is 322.7 secs Computing kpt #: 85 total cpu time spent up to now is 325.6 secs Computing kpt #: 86 total cpu time spent up to now is 328.6 secs Computing kpt #: 87 total cpu time spent up to now is 331.6 secs Computing kpt #: 88 total cpu time spent up to now is 334.5 secs Computing kpt #: 89 total cpu time spent up to now is 337.4 secs Computing kpt #: 90 total cpu time spent up to now is 340.3 secs Computing kpt #: 91 total cpu time spent up to now is 343.1 secs Computing kpt #: 92 total cpu time spent up to now is 346.1 secs Computing kpt #: 93 total cpu time spent up to now is 348.9 secs Computing kpt #: 94 total cpu time spent up to now is 351.8 secs Computing kpt #: 95 total cpu time spent up to now is 354.6 secs Computing kpt #: 96 total cpu time spent up to now is 357.7 secs Computing kpt #: 97 total cpu time spent up to now is 360.5 secs Computing kpt #: 98 total cpu time spent up to now is 363.5 secs Computing kpt #: 99 total cpu time spent up to now is 366.4 secs Computing kpt #: 100 total cpu time spent up to now is 369.4 secs Computing kpt #: 101 total cpu time spent up to now is 372.6 secs Computing kpt #: 102 total cpu time spent up to now is 376.1 secs Computing kpt #: 103 total cpu time spent up to now is 379.5 secs Computing kpt #: 104 total cpu time spent up to now is 382.8 secs Computing kpt #: 105 total cpu time spent up to now is 386.1 secs Computing kpt #: 106 total cpu time spent up to now is 389.3 secs Computing kpt #: 107 total cpu time spent up to now is 392.5 secs Computing kpt #: 108 total cpu time spent up to now is 395.6 secs Computing kpt #: 109 total cpu time spent up to now is 398.9 secs Computing kpt #: 110 total cpu time spent up to now is 402.3 secs Computing kpt #: 111 total cpu time spent up to now is 405.6 secs Computing kpt #: 112 total cpu time spent up to now is 409.0 secs Computing kpt #: 113 total cpu time spent up to now is 412.5 secs Computing kpt #: 114 total cpu time spent up to now is 415.9 secs Computing kpt #: 115 total cpu time spent up to now is 419.3 secs Computing kpt #: 116 total cpu time spent up to now is 422.7 secs Computing kpt #: 117 total cpu time spent up to now is 425.9 secs Computing kpt #: 118 total cpu time spent up to now is 429.2 secs Computing kpt #: 119 total cpu time spent up to now is 432.5 secs Computing kpt #: 120 total cpu time spent up to now is 435.8 secs Computing kpt #: 121 total cpu time spent up to now is 439.0 secs Computing kpt #: 122 total cpu time spent up to now is 442.0 secs Computing kpt #: 123 total cpu time spent up to now is 445.0 secs Computing kpt #: 124 total cpu time spent up to now is 448.0 secs Computing kpt #: 125 total cpu time spent up to now is 450.9 secs Computing kpt #: 126 total cpu time spent up to now is 453.9 secs Computing kpt #: 127 total cpu time spent up to now is 456.8 secs Computing kpt #: 128 total cpu time spent up to now is 459.8 secs Computing kpt #: 129 total cpu time spent up to now is 462.7 secs Computing kpt #: 130 total cpu time spent up to now is 465.7 secs Computing kpt #: 131 total cpu time spent up to now is 468.7 secs Computing kpt #: 132 total cpu time spent up to now is 471.6 secs Computing kpt #: 133 total cpu time spent up to now is 474.5 secs Computing kpt #: 134 total cpu time spent up to now is 477.5 secs Computing kpt #: 135 total cpu time spent up to now is 480.4 secs Computing kpt #: 136 total cpu time spent up to now is 483.5 secs Computing kpt #: 137 total cpu time spent up to now is 486.5 secs Computing kpt #: 138 total cpu time spent up to now is 489.6 secs Computing kpt #: 139 total cpu time spent up to now is 492.8 secs Computing kpt #: 140 total cpu time spent up to now is 496.0 secs Computing kpt #: 141 total cpu time spent up to now is 499.2 secs Computing kpt #: 142 total cpu time spent up to now is 502.4 secs Computing kpt #: 143 total cpu time spent up to now is 505.6 secs Computing kpt #: 144 total cpu time spent up to now is 509.2 secs Computing kpt #: 145 total cpu time spent up to now is 513.2 secs Computing kpt #: 146 total cpu time spent up to now is 516.8 secs Computing kpt #: 147 total cpu time spent up to now is 520.0 secs Computing kpt #: 148 total cpu time spent up to now is 523.2 secs Computing kpt #: 149 total cpu time spent up to now is 526.4 secs Computing kpt #: 150 total cpu time spent up to now is 529.6 secs Computing kpt #: 151 total cpu time spent up to now is 532.9 secs Computing kpt #: 152 total cpu time spent up to now is 536.2 secs Computing kpt #: 153 total cpu time spent up to now is 539.9 secs Computing kpt #: 154 total cpu time spent up to now is 544.0 secs Computing kpt #: 155 total cpu time spent up to now is 547.7 secs Computing kpt #: 156 total cpu time spent up to now is 551.1 secs Computing kpt #: 157 total cpu time spent up to now is 554.4 secs Computing kpt #: 158 total cpu time spent up to now is 557.9 secs Computing kpt #: 159 total cpu time spent up to now is 561.5 secs Computing kpt #: 160 total cpu time spent up to now is 564.9 secs Computing kpt #: 161 total cpu time spent up to now is 569.4 secs Computing kpt #: 162 total cpu time spent up to now is 572.6 secs Computing kpt #: 163 total cpu time spent up to now is 576.0 secs Computing kpt #: 164 total cpu time spent up to now is 579.2 secs Computing kpt #: 165 total cpu time spent up to now is 582.0 secs Computing kpt #: 166 total cpu time spent up to now is 584.9 secs Computing kpt #: 167 total cpu time spent up to now is 587.7 secs Computing kpt #: 168 total cpu time spent up to now is 590.6 secs Computing kpt #: 169 total cpu time spent up to now is 593.6 secs Computing kpt #: 170 total cpu time spent up to now is 596.7 secs Computing kpt #: 171 total cpu time spent up to now is 600.2 secs Computing kpt #: 172 total cpu time spent up to now is 603.8 secs Computing kpt #: 173 total cpu time spent up to now is 607.1 secs Computing kpt #: 174 total cpu time spent up to now is 610.2 secs Computing kpt #: 175 total cpu time spent up to now is 613.4 secs Computing kpt #: 176 total cpu time spent up to now is 616.7 secs Computing kpt #: 177 total cpu time spent up to now is 620.5 secs Computing kpt #: 178 total cpu time spent up to now is 624.6 secs Computing kpt #: 179 total cpu time spent up to now is 628.9 secs Computing kpt #: 180 total cpu time spent up to now is 632.6 secs Computing kpt #: 181 total cpu time spent up to now is 635.8 secs Computing kpt #: 182 total cpu time spent up to now is 639.0 secs Computing kpt #: 183 total cpu time spent up to now is 642.2 secs Computing kpt #: 184 total cpu time spent up to now is 645.5 secs Computing kpt #: 185 total cpu time spent up to now is 648.8 secs Computing kpt #: 186 total cpu time spent up to now is 652.1 secs Computing kpt #: 187 total cpu time spent up to now is 655.3 secs Computing kpt #: 188 total cpu time spent up to now is 658.6 secs Computing kpt #: 189 total cpu time spent up to now is 662.3 secs Computing kpt #: 190 total cpu time spent up to now is 666.0 secs Computing kpt #: 191 total cpu time spent up to now is 669.9 secs Computing kpt #: 192 total cpu time spent up to now is 673.2 secs Computing kpt #: 193 total cpu time spent up to now is 676.5 secs Computing kpt #: 194 total cpu time spent up to now is 679.8 secs Computing kpt #: 195 total cpu time spent up to now is 683.2 secs Computing kpt #: 196 total cpu time spent up to now is 686.7 secs Computing kpt #: 197 total cpu time spent up to now is 690.2 secs Computing kpt #: 198 total cpu time spent up to now is 693.5 secs Computing kpt #: 199 total cpu time spent up to now is 696.7 secs Computing kpt #: 200 total cpu time spent up to now is 699.8 secs Computing kpt #: 201 total cpu time spent up to now is 703.0 secs Computing kpt #: 202 total cpu time spent up to now is 705.9 secs Computing kpt #: 203 total cpu time spent up to now is 708.8 secs Computing kpt #: 204 total cpu time spent up to now is 711.8 secs Computing kpt #: 205 total cpu time spent up to now is 714.6 secs Computing kpt #: 206 total cpu time spent up to now is 717.6 secs Computing kpt #: 207 total cpu time spent up to now is 720.6 secs Computing kpt #: 208 total cpu time spent up to now is 723.5 secs Computing kpt #: 209 total cpu time spent up to now is 726.5 secs Computing kpt #: 210 total cpu time spent up to now is 729.7 secs Computing kpt #: 211 total cpu time spent up to now is 732.9 secs Computing kpt #: 212 total cpu time spent up to now is 736.1 secs Computing kpt #: 213 total cpu time spent up to now is 739.2 secs Computing kpt #: 214 total cpu time spent up to now is 742.5 secs Computing kpt #: 215 total cpu time spent up to now is 745.9 secs Computing kpt #: 216 total cpu time spent up to now is 749.2 secs Computing kpt #: 217 total cpu time spent up to now is 752.9 secs Computing kpt #: 218 total cpu time spent up to now is 756.2 secs Computing kpt #: 219 total cpu time spent up to now is 759.5 secs Computing kpt #: 220 total cpu time spent up to now is 762.7 secs Computing kpt #: 221 total cpu time spent up to now is 766.0 secs Computing kpt #: 222 total cpu time spent up to now is 769.1 secs Computing kpt #: 223 total cpu time spent up to now is 772.3 secs Computing kpt #: 224 total cpu time spent up to now is 775.5 secs Computing kpt #: 225 total cpu time spent up to now is 778.5 secs Computing kpt #: 226 total cpu time spent up to now is 781.4 secs Computing kpt #: 227 total cpu time spent up to now is 784.4 secs Computing kpt #: 228 total cpu time spent up to now is 787.3 secs Computing kpt #: 229 total cpu time spent up to now is 790.3 secs Computing kpt #: 230 total cpu time spent up to now is 793.2 secs Computing kpt #: 231 total cpu time spent up to now is 796.4 secs Computing kpt #: 232 total cpu time spent up to now is 799.7 secs Computing kpt #: 233 total cpu time spent up to now is 802.9 secs Computing kpt #: 234 total cpu time spent up to now is 806.2 secs Computing kpt #: 235 total cpu time spent up to now is 809.3 secs Computing kpt #: 236 total cpu time spent up to now is 812.2 secs Computing kpt #: 237 total cpu time spent up to now is 815.1 secs Computing kpt #: 238 total cpu time spent up to now is 818.1 secs Computing kpt #: 239 total cpu time spent up to now is 821.0 secs Computing kpt #: 240 total cpu time spent up to now is 823.9 secs Computing kpt #: 241 total cpu time spent up to now is 826.7 secs Computing kpt #: 242 total cpu time spent up to now is 829.4 secs Computing kpt #: 243 total cpu time spent up to now is 832.3 secs Computing kpt #: 244 total cpu time spent up to now is 835.1 secs Computing kpt #: 245 total cpu time spent up to now is 837.9 secs Computing kpt #: 246 total cpu time spent up to now is 840.6 secs Computing kpt #: 247 total cpu time spent up to now is 843.3 secs Computing kpt #: 248 total cpu time spent up to now is 846.0 secs Computing kpt #: 249 total cpu time spent up to now is 848.7 secs Computing kpt #: 250 total cpu time spent up to now is 851.4 secs Computing kpt #: 251 total cpu time spent up to now is 854.2 secs Computing kpt #: 252 total cpu time spent up to now is 857.0 secs Computing kpt #: 253 total cpu time spent up to now is 859.8 secs Computing kpt #: 254 total cpu time spent up to now is 862.6 secs Computing kpt #: 255 total cpu time spent up to now is 865.5 secs Computing kpt #: 256 total cpu time spent up to now is 868.3 secs Computing kpt #: 257 total cpu time spent up to now is 871.2 secs Computing kpt #: 258 total cpu time spent up to now is 874.1 secs Computing kpt #: 259 total cpu time spent up to now is 877.1 secs Computing kpt #: 260 total cpu time spent up to now is 880.3 secs Computing kpt #: 261 total cpu time spent up to now is 883.5 secs Computing kpt #: 262 total cpu time spent up to now is 886.9 secs Computing kpt #: 263 total cpu time spent up to now is 890.8 secs Computing kpt #: 264 total cpu time spent up to now is 894.4 secs Computing kpt #: 265 total cpu time spent up to now is 897.6 secs Computing kpt #: 266 total cpu time spent up to now is 900.8 secs Computing kpt #: 267 total cpu time spent up to now is 903.7 secs Computing kpt #: 268 total cpu time spent up to now is 906.6 secs Computing kpt #: 269 total cpu time spent up to now is 909.5 secs Computing kpt #: 270 total cpu time spent up to now is 912.5 secs Computing kpt #: 271 total cpu time spent up to now is 915.4 secs Computing kpt #: 272 total cpu time spent up to now is 918.2 secs Computing kpt #: 273 total cpu time spent up to now is 921.1 secs Computing kpt #: 274 total cpu time spent up to now is 923.9 secs Computing kpt #: 275 total cpu time spent up to now is 926.9 secs Computing kpt #: 276 total cpu time spent up to now is 930.0 secs Computing kpt #: 277 total cpu time spent up to now is 933.2 secs Computing kpt #: 278 total cpu time spent up to now is 936.4 secs Computing kpt #: 279 total cpu time spent up to now is 940.4 secs Computing kpt #: 280 total cpu time spent up to now is 943.8 secs Computing kpt #: 281 total cpu time spent up to now is 947.4 secs Computing kpt #: 282 total cpu time spent up to now is 951.0 secs Computing kpt #: 283 total cpu time spent up to now is 954.7 secs Computing kpt #: 284 total cpu time spent up to now is 958.0 secs Computing kpt #: 285 total cpu time spent up to now is 961.3 secs Computing kpt #: 286 total cpu time spent up to now is 964.4 secs Computing kpt #: 287 total cpu time spent up to now is 967.6 secs Computing kpt #: 288 total cpu time spent up to now is 970.8 secs Computing kpt #: 289 total cpu time spent up to now is 973.9 secs Computing kpt #: 290 total cpu time spent up to now is 977.3 secs Computing kpt #: 291 total cpu time spent up to now is 980.5 secs Computing kpt #: 292 total cpu time spent up to now is 983.7 secs Computing kpt #: 293 total cpu time spent up to now is 986.8 secs Computing kpt #: 294 total cpu time spent up to now is 989.9 secs Computing kpt #: 295 total cpu time spent up to now is 993.2 secs Computing kpt #: 296 total cpu time spent up to now is 996.4 secs Computing kpt #: 297 total cpu time spent up to now is 999.5 secs Computing kpt #: 298 total cpu time spent up to now is 1002.5 secs Computing kpt #: 299 total cpu time spent up to now is 1005.4 secs Computing kpt #: 300 total cpu time spent up to now is 1008.3 secs Computing kpt #: 301 total cpu time spent up to now is 1011.5 secs Computing kpt #: 302 total cpu time spent up to now is 1014.4 secs Computing kpt #: 303 total cpu time spent up to now is 1017.4 secs Computing kpt #: 304 total cpu time spent up to now is 1020.3 secs Computing kpt #: 305 total cpu time spent up to now is 1023.3 secs Computing kpt #: 306 total cpu time spent up to now is 1026.2 secs Computing kpt #: 307 total cpu time spent up to now is 1029.2 secs Computing kpt #: 308 total cpu time spent up to now is 1032.2 secs Computing kpt #: 309 total cpu time spent up to now is 1035.1 secs Computing kpt #: 310 total cpu time spent up to now is 1038.0 secs Computing kpt #: 311 total cpu time spent up to now is 1040.9 secs Computing kpt #: 312 total cpu time spent up to now is 1043.8 secs Computing kpt #: 313 total cpu time spent up to now is 1046.8 secs Computing kpt #: 314 total cpu time spent up to now is 1049.7 secs Computing kpt #: 315 total cpu time spent up to now is 1052.7 secs Computing kpt #: 316 total cpu time spent up to now is 1055.6 secs Computing kpt #: 317 total cpu time spent up to now is 1058.5 secs Computing kpt #: 318 total cpu time spent up to now is 1061.4 secs Computing kpt #: 319 total cpu time spent up to now is 1064.3 secs Computing kpt #: 320 total cpu time spent up to now is 1067.2 secs ethr = 3.57E-11, avg # of iterations = 47.5 total cpu time spent up to now is 1067.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -4.0314 -4.0314 -2.1845 -2.1845 -1.3243 -1.3243 -0.0769 -0.0769 2.2778 2.2778 2.2920 2.2920 4.2240 4.2240 4.3710 4.3710 4.6131 4.6131 4.8489 4.8489 5.0380 5.0380 5.2569 5.2569 5.6034 5.6034 5.9919 5.9919 6.6050 6.6050 7.0466 7.0466 7.4883 7.4883 8.0537 8.0537 k = 0.0071 0.0215-0.0000 ( 8553 PWs) bands (ev): -4.0303 -4.0303 -2.1846 -2.1846 -1.3257 -1.3257 -0.0765 -0.0765 2.2797 2.2797 2.2940 2.2940 4.2101 4.2101 4.3730 4.3730 4.6206 4.6206 4.8486 4.8486 5.0338 5.0338 5.2586 5.2586 5.5995 5.5995 5.9965 5.9965 6.6095 6.6095 7.0424 7.0424 7.4891 7.4891 8.0505 8.0505 k = 0.0142 0.0430-0.0000 ( 8551 PWs) bands (ev): -4.0270 -4.0270 -2.1846 -2.1846 -1.3299 -1.3299 -0.0754 -0.0754 2.2855 2.2855 2.2999 2.2999 4.1719 4.1719 4.3789 4.3789 4.6398 4.6398 4.8475 4.8475 5.0217 5.0217 5.2638 5.2638 5.5881 5.5881 6.0101 6.0101 6.6225 6.6225 7.0300 7.0300 7.4919 7.4919 8.0413 8.0413 k = 0.0213 0.0644-0.0000 ( 8551 PWs) bands (ev): -4.0215 -4.0215 -2.1847 -2.1847 -1.3368 -1.3368 -0.0737 -0.0737 2.2951 2.2951 2.3098 2.3098 4.1164 4.1164 4.3887 4.3887 4.6641 4.6641 4.8458 4.8458 5.0024 5.0024 5.2723 5.2723 5.5695 5.5695 6.0324 6.0324 6.6429 6.6429 7.0100 7.0100 7.4974 7.4974 8.0268 8.0268 k = 0.0285 0.0859-0.0000 ( 8547 PWs) bands (ev): -4.0138 -4.0138 -2.1849 -2.1849 -1.3464 -1.3464 -0.0713 -0.0713 2.3085 2.3085 2.3236 2.3236 4.0492 4.0492 4.4021 4.4021 4.6881 4.6881 4.8434 4.8434 4.9771 4.9771 5.2839 5.2839 5.5442 5.5442 6.0627 6.0627 6.6691 6.6691 6.9835 6.9835 7.5063 7.5063 8.0089 8.0089 k = 0.0356 0.1074-0.0000 ( 8555 PWs) bands (ev): -4.0040 -4.0040 -2.1852 -2.1852 -1.3585 -1.3585 -0.0682 -0.0682 2.3256 2.3256 2.3412 2.3412 3.9746 3.9746 4.4189 4.4189 4.7085 4.7085 4.8401 4.8401 4.9475 4.9475 5.2985 5.2985 5.5131 5.5131 6.1004 6.1004 6.6987 6.6987 6.9520 6.9520 7.5193 7.5193 7.9895 7.9895 k = 0.0427 0.1289-0.0000 ( 8543 PWs) bands (ev): -3.9922 -3.9922 -2.1855 -2.1855 -1.3730 -1.3730 -0.0644 -0.0644 2.3463 2.3463 2.3625 2.3625 3.8951 3.8951 4.4387 4.4387 4.7236 4.7236 4.8354 4.8354 4.9153 4.9153 5.3160 5.3160 5.4771 5.4771 6.1442 6.1442 6.7290 6.7290 6.9172 6.9172 7.5364 7.5364 7.9715 7.9715 k = 0.0498 0.1504-0.0000 ( 8533 PWs) bands (ev): -3.9783 -3.9783 -2.1860 -2.1860 -1.3897 -1.3897 -0.0600 -0.0600 2.3706 2.3706 2.3874 2.3874 3.8125 3.8125 4.4610 4.4610 4.7329 4.7329 4.8272 4.8272 4.8842 4.8842 5.3360 5.3360 5.4371 5.4371 6.1933 6.1933 6.7567 6.7567 6.8814 6.8814 7.5578 7.5578 7.9573 7.9573 k = 0.0569 0.1718-0.0000 ( 8523 PWs) bands (ev): -3.9626 -3.9626 -2.1866 -2.1866 -1.4085 -1.4085 -0.0549 -0.0549 2.3983 2.3983 2.4158 2.4158 3.7282 3.7282 4.4852 4.4852 4.7364 4.7364 4.8096 4.8096 4.8609 4.8609 5.3567 5.3567 5.3959 5.3959 6.2463 6.2463 6.7762 6.7762 6.8488 6.8488 7.5830 7.5830 7.9499 7.9499 k = 0.0640 0.1933-0.0000 ( 8529 PWs) bands (ev): -3.9450 -3.9450 -2.1874 -2.1874 -1.4291 -1.4291 -0.0492 -0.0492 2.4293 2.4293 2.4475 2.4475 3.6431 3.6431 4.5104 4.5104 4.7343 4.7343 4.7804 4.7804 4.8494 4.8494 5.3426 5.3426 5.3895 5.3895 6.3021 6.3021 6.7745 6.7745 6.8312 6.8312 7.6118 7.6118 7.9514 7.9514 k = 0.0711 0.2148-0.0000 ( 8545 PWs) bands (ev): -3.9257 -3.9257 -2.1884 -2.1884 -1.4514 -1.4514 -0.0430 -0.0430 2.4634 2.4634 2.4824 2.4824 3.5580 3.5580 4.5356 4.5356 4.7264 4.7264 4.7465 4.7465 4.8446 4.8446 5.2966 5.2966 5.4156 5.4156 6.3594 6.3594 6.7493 6.7493 6.8304 6.8304 7.6436 7.6436 7.9638 7.9638 k = 0.0782 0.2363-0.0000 ( 8537 PWs) bands (ev): -3.9048 -3.9048 -2.1896 -2.1896 -1.4751 -1.4751 -0.0362 -0.0362 2.5003 2.5003 2.5202 2.5202 3.4738 3.4738 4.5592 4.5592 4.7055 4.7055 4.7205 4.7205 4.8437 4.8437 5.2482 5.2482 5.4452 5.4452 6.4170 6.4170 6.7186 6.7186 6.8286 6.8286 7.6780 7.6780 7.9876 7.9876 k = 0.0854 0.2577-0.0000 ( 8529 PWs) bands (ev): -3.8825 -3.8825 -2.1911 -2.1911 -1.4999 -1.4999 -0.0289 -0.0289 2.5400 2.5400 2.5607 2.5607 3.3909 3.3909 4.5789 4.5789 4.6729 4.6729 4.7035 4.7035 4.8471 4.8471 5.1991 5.1991 5.4768 5.4768 6.4724 6.4724 6.6904 6.6904 6.8198 6.8198 7.7145 7.7145 8.0222 8.0222 k = 0.0925 0.2792-0.0000 ( 8533 PWs) bands (ev): -3.8588 -3.8588 -2.1928 -2.1928 -1.5258 -1.5258 -0.0211 -0.0211 2.5820 2.5820 2.6037 2.6037 3.3099 3.3099 4.5909 4.5909 4.6433 4.6433 4.6845 4.6845 4.8557 4.8557 5.1502 5.1502 5.5097 5.5097 6.5205 6.5205 6.6709 6.6709 6.8038 6.8038 7.7526 7.7526 8.0615 8.0615 k = 0.0996 0.3007-0.0000 ( 8529 PWs) bands (ev): -3.8340 -3.8340 -2.1949 -2.1949 -1.5523 -1.5523 -0.0128 -0.0128 2.6259 2.6259 2.6489 2.6489 3.2316 3.2316 4.5858 4.5858 4.6258 4.6258 4.6631 4.6631 4.8704 4.8704 5.1020 5.1020 5.5436 5.5436 6.5485 6.5485 6.6730 6.6730 6.7818 6.7818 7.7917 7.7917 8.0369 8.0369 k = 0.1067 0.3222-0.0000 ( 8553 PWs) bands (ev): -3.8082 -3.8082 -2.1973 -2.1973 -1.5793 -1.5793 -0.0042 -0.0042 2.6713 2.6713 2.6960 2.6960 3.1565 3.1565 4.5638 4.5638 4.6171 4.6171 4.6431 4.6431 4.8911 4.8911 5.0551 5.0551 5.5777 5.5777 6.5476 6.5476 6.7043 6.7043 6.7563 6.7563 7.8308 7.8308 7.9747 7.9747 k = 0.1138 0.3437-0.0000 ( 8545 PWs) bands (ev): -3.7816 -3.7816 -2.2000 -2.2000 -1.6066 -1.6066 0.0049 0.0049 2.7171 2.7171 2.7446 2.7446 3.0858 3.0858 4.5386 4.5386 4.5973 4.5973 4.6319 4.6319 4.9162 4.9162 5.0106 5.0106 5.6114 5.6114 6.5319 6.5319 6.7204 6.7204 6.7592 6.7592 7.8639 7.8639 7.9177 7.9177 k = 0.1209 0.3651-0.0000 ( 8549 PWs) bands (ev): -3.7543 -3.7543 -2.2031 -2.2031 -1.6340 -1.6340 0.0143 0.0143 2.7611 2.7611 2.7943 2.7943 3.0216 3.0216 4.5146 4.5146 4.5686 4.5686 4.6245 4.6245 4.9382 4.9382 4.9748 4.9748 5.6440 5.6440 6.5123 6.5123 6.6921 6.6921 6.8107 6.8107 7.8355 7.8355 7.9236 7.9236 k = 0.1280 0.3866-0.0000 ( 8551 PWs) bands (ev): -3.7266 -3.7266 -2.2065 -2.2065 -1.6613 -1.6613 0.0240 0.0240 2.7970 2.7970 2.8447 2.8447 2.9705 2.9705 4.4926 4.4926 4.5368 4.5368 4.6162 4.6162 4.9168 4.9168 4.9869 4.9869 5.6746 5.6746 6.4923 6.4923 6.6622 6.6622 6.8655 6.8655 7.7764 7.7764 7.9620 7.9620 k = 0.1352 0.4081-0.0000 ( 8543 PWs) bands (ev): -3.6987 -3.6987 -2.2104 -2.2104 -1.6882 -1.6882 0.0340 0.0340 2.8057 2.8057 2.8954 2.8954 2.9512 2.9512 4.4718 4.4718 4.5044 4.5044 4.6065 4.6065 4.8794 4.8794 5.0184 5.0184 5.7022 5.7022 6.4732 6.4732 6.6341 6.6341 6.9206 6.9206 7.7174 7.7174 8.0025 8.0025 k = 0.1423 0.4296-0.0000 ( 8543 PWs) bands (ev): -3.6707 -3.6707 -2.2146 -2.2146 -1.7145 -1.7145 0.0442 0.0442 2.7768 2.7768 2.9462 2.9462 2.9740 2.9740 4.4485 4.4485 4.4760 4.4760 4.5956 4.5956 4.8430 4.8430 5.0518 5.0518 5.7258 5.7258 6.4555 6.4555 6.6094 6.6094 6.9755 6.9755 7.6609 7.6609 8.0420 8.0420 k = 0.1494 0.4511-0.0000 ( 8543 PWs) bands (ev): -3.6429 -3.6429 -2.2192 -2.2192 -1.7402 -1.7402 0.0546 0.0546 2.7327 2.7327 2.9970 2.9970 3.0161 3.0161 4.4173 4.4173 4.4574 4.4574 4.5840 4.5840 4.8090 4.8090 5.0848 5.0848 5.7444 5.7444 6.4393 6.4393 6.5893 6.5893 7.0298 7.0298 7.6073 7.6073 8.0765 8.0765 k = 0.1565 0.4725-0.0000 ( 8530 PWs) bands (ev): -3.6155 -3.6155 -2.2242 -2.2242 -1.7650 -1.7650 0.0651 0.0651 2.6869 2.6869 3.0472 3.0472 3.0638 3.0638 4.3810 4.3810 4.4459 4.4459 4.5719 4.5719 4.7777 4.7777 5.1167 5.1167 5.7572 5.7572 6.4248 6.4248 6.5748 6.5748 7.0834 7.0834 7.5573 7.5573 8.0824 8.0824 k = 0.1636 0.4940-0.0000 ( 8528 PWs) bands (ev): -3.5887 -3.5887 -2.2295 -2.2295 -1.7889 -1.7889 0.0757 0.0757 2.6433 2.6433 3.0963 3.0963 3.1130 3.1130 4.3429 4.3429 4.4385 4.4385 4.5595 4.5595 4.7493 4.7493 5.1469 5.1469 5.7638 5.7638 6.4122 6.4122 6.5667 6.5667 7.1361 7.1361 7.5110 7.5110 8.0459 8.0459 k = 0.1707 0.5155-0.0000 ( 8528 PWs) bands (ev): -3.5628 -3.5628 -2.2352 -2.2352 -1.8115 -1.8115 0.0863 0.0863 2.6035 2.6035 3.1433 3.1433 3.1624 3.1624 4.3040 4.3040 4.4342 4.4342 4.5472 4.5472 4.7241 4.7241 5.1747 5.1747 5.7639 5.7639 6.4015 6.4015 6.5651 6.5651 7.1876 7.1876 7.4690 7.4690 8.0011 8.0011 k = 0.1778 0.5370-0.0000 ( 8542 PWs) bands (ev): -3.5379 -3.5379 -2.2412 -2.2412 -1.8329 -1.8329 0.0970 0.0970 2.5682 2.5682 3.1877 3.1877 3.2113 3.2113 4.2648 4.2648 4.4325 4.4325 4.5351 4.5351 4.7020 4.7020 5.1999 5.1999 5.7579 5.7579 6.3928 6.3928 6.5698 6.5698 7.2369 7.2369 7.4325 7.4325 7.9557 7.9557 k = 0.1849 0.5585-0.0000 ( 8534 PWs) bands (ev): -3.5143 -3.5143 -2.2475 -2.2475 -1.8530 -1.8530 0.1076 0.1076 2.5377 2.5377 3.2291 3.2291 3.2589 3.2589 4.2255 4.2255 4.4330 4.4330 4.5234 4.5234 4.6831 4.6831 5.2221 5.2221 5.7467 5.7467 6.3862 6.3862 6.5801 6.5801 7.2808 7.2808 7.4048 7.4048 7.9111 7.9111 k = 0.1921 0.5799-0.0000 ( 8540 PWs) bands (ev): -3.4921 -3.4921 -2.2540 -2.2540 -1.8715 -1.8715 0.1181 0.1181 2.5123 2.5123 3.2669 3.2669 3.3049 3.3049 4.1865 4.1865 4.4351 4.4351 4.5123 4.5123 4.6675 4.6675 5.2409 5.2409 5.7311 5.7311 6.3817 6.3817 6.5954 6.5954 7.3068 7.3068 7.3983 7.3983 7.8677 7.8677 k = 0.1992 0.6014-0.0000 ( 8540 PWs) bands (ev): -3.4716 -3.4716 -2.2609 -2.2609 -1.8885 -1.8885 0.1286 0.1286 2.4923 2.4923 3.3009 3.3009 3.3487 3.3487 4.1480 4.1480 4.4386 4.4386 4.5018 4.5018 4.6552 4.6552 5.2561 5.2561 5.7124 5.7124 6.3792 6.3792 6.6147 6.6147 7.3027 7.3027 7.4249 7.4249 7.8259 7.8259 k = 0.2063 0.6229-0.0000 ( 8534 PWs) bands (ev): -3.4529 -3.4529 -2.2679 -2.2679 -1.9037 -1.9037 0.1388 0.1388 2.4776 2.4776 3.3306 3.3306 3.3900 3.3900 4.1101 4.1101 4.4429 4.4429 4.4920 4.4920 4.6461 4.6461 5.2676 5.2676 5.6914 5.6914 6.3787 6.3787 6.6372 6.6372 7.2861 7.2861 7.4666 7.4666 7.7861 7.7861 k = 0.2134 0.6444-0.0000 ( 8536 PWs) bands (ev): -3.4361 -3.4361 -2.2752 -2.2752 -1.9173 -1.9173 0.1489 0.1489 2.4685 2.4685 3.3558 3.3558 3.4283 3.4283 4.0732 4.0732 4.4476 4.4476 4.4831 4.4831 4.6403 4.6403 5.2753 5.2753 5.6692 5.6692 6.3800 6.3800 6.6622 6.6622 7.2687 7.2687 7.5104 7.5104 7.7497 7.7497 k = 0.2205 0.6658-0.0000 ( 8532 PWs) bands (ev): -3.4214 -3.4214 -2.2826 -2.2826 -1.9291 -1.9291 0.1587 0.1587 2.4650 2.4650 3.3762 3.3762 3.4633 3.4633 4.0377 4.0377 4.4521 4.4521 4.4752 4.4752 4.6376 4.6376 5.2791 5.2791 5.6464 5.6464 6.3828 6.3828 6.6895 6.6895 7.2537 7.2537 7.5497 7.5497 7.7197 7.7197 k = 0.2276 0.6873-0.0000 ( 8544 PWs) bands (ev): -3.4090 -3.4090 -2.2901 -2.2901 -1.9390 -1.9390 0.1683 0.1683 2.4671 2.4671 3.3915 3.3915 3.4944 3.4944 4.0040 4.0040 4.4557 4.4557 4.4687 4.4687 4.6379 4.6379 5.2790 5.2790 5.6236 5.6236 6.3867 6.3867 6.7186 6.7186 7.2420 7.2420 7.5740 7.5740 7.7054 7.7054 k = 0.2347 0.7088-0.0000 ( 8528 PWs) bands (ev): -3.3988 -3.3988 -2.2978 -2.2978 -1.9471 -1.9471 0.1776 0.1776 2.4747 2.4747 3.4017 3.4017 3.5210 3.5210 3.9729 3.9729 4.4561 4.4561 4.4656 4.4656 4.6412 4.6412 5.2752 5.2752 5.6012 5.6012 6.3912 6.3912 6.7494 6.7494 7.2338 7.2338 7.5707 7.5707 7.7185 7.7185 k = 0.2419 0.7303-0.0000 ( 8528 PWs) bands (ev): -3.3910 -3.3910 -2.3055 -2.3055 -1.9533 -1.9533 0.1866 0.1866 2.4878 2.4878 3.4067 3.4067 3.5424 3.5424 3.9454 3.9454 4.4523 4.4523 4.4664 4.4664 4.6475 4.6475 5.2679 5.2679 5.5792 5.5792 6.3959 6.3959 6.7820 6.7820 7.2293 7.2293 7.5469 7.5469 7.7511 7.7511 k = 0.2490 0.7518-0.0000 ( 8520 PWs) bands (ev): -3.3856 -3.3856 -2.3132 -2.3132 -1.9575 -1.9575 0.1952 0.1952 2.5063 2.5063 3.4064 3.4064 3.5575 3.5575 3.9225 3.9225 4.4475 4.4475 4.4675 4.4675 4.6568 4.6568 5.2572 5.2572 5.5576 5.5576 6.4001 6.4001 6.8164 6.8164 7.2286 7.2286 7.5151 7.5151 7.7894 7.7894 k = 0.2561 0.7732-0.0000 ( 8526 PWs) bands (ev): -3.3826 -3.3826 -2.3210 -2.3210 -1.9598 -1.9598 0.2035 0.2035 2.5301 2.5301 3.4009 3.4009 3.5654 3.5654 3.9056 3.9056 4.4429 4.4429 4.4676 4.4676 4.6693 4.6693 5.2437 5.2437 5.5364 5.5364 6.4033 6.4033 6.8526 6.8526 7.2316 7.2316 7.4805 7.4805 7.8271 7.8271 k = 0.2632 0.7947-0.0000 ( 8530 PWs) bands (ev): -3.3820 -3.3820 -2.3287 -2.3287 -1.9602 -1.9602 0.2114 0.2114 2.5588 2.5588 3.3903 3.3903 3.5653 3.5653 3.8956 3.8956 4.4386 4.4386 4.4660 4.4660 4.6849 4.6849 5.2274 5.2274 5.5152 5.5152 6.4049 6.4049 6.8907 6.8907 7.2381 7.2381 7.4447 7.4447 7.8604 7.8604 k = 0.2703 0.8162-0.0000 ( 8534 PWs) bands (ev): -3.3837 -3.3837 -2.3365 -2.3365 -1.9587 -1.9587 0.2188 0.2188 2.5924 2.5924 3.3748 3.3748 3.5573 3.5573 3.8928 3.8928 4.4345 4.4345 4.4627 4.4627 4.7039 4.7039 5.2090 5.2090 5.4938 5.4938 6.4044 6.4044 6.9309 6.9309 7.2478 7.2478 7.4091 7.4091 7.8866 7.8866 k = 0.2774 0.8377-0.0000 ( 8532 PWs) bands (ev): -3.3876 -3.3876 -2.3441 -2.3441 -1.9553 -1.9553 0.2259 0.2259 2.6303 2.6303 3.3547 3.3547 3.5425 3.5425 3.8965 3.8965 4.4304 4.4304 4.4575 4.4575 4.7264 4.7264 5.1886 5.1886 5.4718 5.4718 6.4014 6.4014 6.9731 6.9731 7.2596 7.2596 7.3749 7.3749 7.9027 7.9027 k = 0.2774 0.8377-0.0000 ( 8532 PWs) bands (ev): -3.3876 -3.3876 -2.3441 -2.3441 -1.9553 -1.9553 0.2259 0.2259 2.6303 2.6303 3.3547 3.3547 3.5425 3.5425 3.8965 3.8965 4.4304 4.4304 4.4575 4.4575 4.7264 4.7264 5.1886 5.1886 5.4718 5.4718 6.4014 6.4014 6.9731 6.9731 7.2596 7.2596 7.3749 7.3749 7.9027 7.9027 k = 0.2561 0.8377-0.0000 ( 8536 PWs) bands (ev): -3.3863 -3.3863 -2.3417 -2.3417 -1.9564 -1.9564 0.2236 0.2236 2.6182 2.6182 3.3619 3.3619 3.5474 3.5474 3.8922 3.8922 4.4320 4.4320 4.4613 4.4613 4.7192 4.7192 5.1951 5.1951 5.4802 5.4802 6.3981 6.3981 6.9609 6.9609 7.2374 7.2374 7.4059 7.4059 7.9018 7.9018 k = 0.2347 0.8377-0.0000 ( 8548 PWs) bands (ev): -3.3854 -3.3854 -2.3388 -2.3388 -1.9573 -1.9573 0.2210 0.2210 2.6058 2.6058 3.3700 3.3700 3.5517 3.5517 3.8838 3.8838 4.4342 4.4342 4.4688 4.4688 4.7120 4.7120 5.2020 5.2020 5.4920 5.4920 6.3855 6.3855 6.9501 6.9501 7.1985 7.1985 7.4585 7.4585 7.9055 7.9055 k = 0.2134 0.8377-0.0000 ( 8539 PWs) bands (ev): -3.3848 -3.3848 -2.3358 -2.3358 -1.9579 -1.9579 0.2180 0.2180 2.5935 2.5935 3.3783 3.3783 3.5554 3.5554 3.8725 3.8725 4.4369 4.4369 4.4791 4.4791 4.7051 4.7051 5.2090 5.2090 5.5071 5.5071 6.3644 6.3644 6.9409 6.9409 7.1573 7.1573 7.5181 7.5181 7.9137 7.9137 k = 0.1921 0.8377-0.0000 ( 8535 PWs) bands (ev): -3.3844 -3.3844 -2.3326 -2.3326 -1.9582 -1.9582 0.2149 0.2149 2.5818 2.5818 3.3861 3.3861 3.5585 3.5585 3.8594 3.8594 4.4399 4.4399 4.4913 4.4913 4.6987 4.6987 5.2158 5.2158 5.5254 5.5254 6.3356 6.3356 6.9331 6.9331 7.1176 7.1176 7.5802 7.5802 7.9257 7.9257 k = 0.1707 0.8377-0.0000 ( 8530 PWs) bands (ev): -3.3843 -3.3843 -2.3294 -2.3294 -1.9585 -1.9585 0.2117 0.2117 2.5709 2.5709 3.3932 3.3932 3.5612 3.5612 3.8457 3.8457 4.4430 4.4430 4.5043 4.5043 4.6931 4.6931 5.2224 5.2224 5.5467 5.5467 6.3009 6.3009 6.9263 6.9263 7.0805 7.0805 7.6427 7.6427 7.9405 7.9405 k = 0.1494 0.8377-0.0000 ( 8528 PWs) bands (ev): -3.3842 -3.3842 -2.3263 -2.3263 -1.9585 -1.9585 0.2086 0.2086 2.5609 2.5609 3.3991 3.3991 3.5634 3.5634 3.8324 3.8324 4.4462 4.4462 4.5174 4.5174 4.6884 4.6884 5.2285 5.2285 5.5707 5.5707 6.2618 6.2618 6.9200 6.9200 7.0470 7.0470 7.7037 7.7037 7.9568 7.9568 k = 0.1280 0.8377-0.0000 ( 8517 PWs) bands (ev): -3.3843 -3.3843 -2.3234 -2.3234 -1.9585 -1.9585 0.2057 0.2057 2.5521 2.5521 3.4037 3.4037 3.5653 3.5653 3.8201 3.8201 4.4494 4.4494 4.5295 4.5295 4.6847 4.6847 5.2340 5.2340 5.5971 5.5971 6.2200 6.2200 6.9140 6.9140 7.0174 7.0174 7.7615 7.7615 7.9728 7.9728 k = 0.1067 0.8377-0.0000 ( 8510 PWs) bands (ev): -3.3845 -3.3845 -2.3207 -2.3207 -1.9584 -1.9584 0.2030 0.2030 2.5446 2.5446 3.4069 3.4069 3.5669 3.5669 3.8095 3.8095 4.4523 4.4523 4.5402 4.5402 4.6822 4.6822 5.2388 5.2388 5.6252 5.6252 6.1773 6.1773 6.9083 6.9083 6.9921 6.9921 7.8138 7.8138 7.9872 7.9872 k = 0.0854 0.8377-0.0000 ( 8515 PWs) bands (ev): -3.3847 -3.3847 -2.3185 -2.3185 -1.9583 -1.9583 0.2007 0.2007 2.5384 2.5384 3.4090 3.4090 3.5682 3.5682 3.8007 3.8007 4.4549 4.4549 4.5490 4.5490 4.6807 4.6807 5.2428 5.2428 5.6540 5.6540 6.1355 6.1355 6.9028 6.9028 6.9714 6.9714 7.8585 7.8585 7.9995 7.9995 k = 0.0640 0.8377-0.0000 ( 8515 PWs) bands (ev): -3.3848 -3.3848 -2.3166 -2.3166 -1.9582 -1.9582 0.1988 0.1988 2.5336 2.5336 3.4102 3.4102 3.5693 3.5693 3.7939 3.7939 4.4570 4.4570 4.5558 4.5558 4.6800 4.6800 5.2460 5.2460 5.6820 5.6820 6.0968 6.0968 6.8979 6.8979 6.9555 6.9555 7.8934 7.8934 8.0102 8.0102 k = 0.0427 0.8377-0.0000 ( 8519 PWs) bands (ev): -3.3850 -3.3850 -2.3153 -2.3153 -1.9581 -1.9581 0.1974 0.1974 2.5301 2.5301 3.4107 3.4107 3.5700 3.5700 3.7891 3.7891 4.4586 4.4586 4.5605 4.5605 4.6798 4.6798 5.2482 5.2482 5.7067 5.7067 6.0641 6.0641 6.8938 6.8938 6.9443 6.9443 7.9174 7.9174 8.0193 8.0193 k = 0.0213 0.8377-0.0000 ( 8525 PWs) bands (ev): -3.3851 -3.3851 -2.3144 -2.3144 -1.9581 -1.9581 0.1966 0.1966 2.5280 2.5280 3.4109 3.4109 3.5705 3.5705 3.7863 3.7863 4.4596 4.4596 4.5632 4.5632 4.6799 4.6799 5.2496 5.2496 5.7245 5.7245 6.0415 6.0415 6.8911 6.8911 6.9378 6.9378 7.9309 7.9309 8.0259 8.0259 k = 0.0000 0.8377-0.0000 ( 8520 PWs) bands (ev): -3.3851 -3.3851 -2.3141 -2.3141 -1.9580 -1.9580 0.1963 0.1963 2.5273 2.5273 3.4109 3.4109 3.5707 3.5707 3.7853 3.7853 4.4600 4.4600 4.5641 4.5641 4.6799 4.6799 5.2501 5.2501 5.7311 5.7311 6.0333 6.0333 6.8902 6.8902 6.9356 6.9356 7.9352 7.9352 8.0283 8.0283 k = 0.0000 0.8377-0.0000 ( 8520 PWs) bands (ev): -3.3851 -3.3851 -2.3141 -2.3141 -1.9580 -1.9580 0.1963 0.1963 2.5273 2.5273 3.4109 3.4109 3.5707 3.5707 3.7853 3.7853 4.4600 4.4600 4.5641 4.5641 4.6799 4.6799 5.2501 5.2501 5.7311 5.7311 6.0333 6.0333 6.8902 6.8902 6.9356 6.9356 7.9352 7.9352 8.0283 8.0283 k = 0.0000 0.8377 0.0224 ( 8520 PWs) bands (ev): -3.3847 -3.3847 -2.3223 -2.3223 -1.9488 -1.9488 0.1943 0.1943 2.5293 2.5293 3.4126 3.4126 3.5717 3.5717 3.7847 3.7847 4.4592 4.4592 4.5631 4.5631 4.6788 4.6788 5.2453 5.2453 5.7334 5.7334 6.0345 6.0345 6.8902 6.8902 6.9352 6.9352 7.9345 7.9345 8.0268 8.0268 k = 0.0000 0.8377 0.0448 ( 8524 PWs) bands (ev): -3.3835 -3.3835 -2.3447 -2.3447 -1.9232 -1.9232 0.1883 0.1883 2.5354 2.5354 3.4173 3.4173 3.5750 3.5750 3.7827 3.7827 4.4570 4.4570 4.5601 4.5601 4.6755 4.6755 5.2314 5.2314 5.7400 5.7400 6.0382 6.0382 6.8904 6.8904 6.9338 6.9338 7.9320 7.9320 8.0223 8.0223 k = 0.0000 0.8377 0.0672 ( 8518 PWs) bands (ev): -3.3814 -3.3814 -2.3768 -2.3768 -1.8858 -1.8858 0.1785 0.1785 2.5456 2.5456 3.4247 3.4247 3.5807 3.5807 3.7795 3.7795 4.4533 4.4533 4.5550 4.5550 4.6701 4.6701 5.2090 5.2090 5.7501 5.7501 6.0440 6.0440 6.8903 6.8903 6.9314 6.9314 7.9261 7.9261 8.0163 8.0163 k = 0.0000 0.8377 0.0896 ( 8520 PWs) bands (ev): -3.3785 -3.3785 -2.4146 -2.4146 -1.8407 -1.8407 0.1648 0.1648 2.5597 2.5597 3.4341 3.4341 3.5895 3.5895 3.7751 3.7751 4.4483 4.4483 4.5480 4.5480 4.6627 4.6627 5.1794 5.1794 5.7627 5.7627 6.0517 6.0517 6.8894 6.8894 6.9281 6.9281 7.9147 7.9147 8.0114 8.0114 k = 0.0000 0.8377 0.1120 ( 8520 PWs) bands (ev): -3.3748 -3.3748 -2.4555 -2.4555 -1.7904 -1.7904 0.1475 0.1475 2.5777 2.5777 3.4443 3.4443 3.6020 3.6020 3.7698 3.7698 4.4421 4.4421 4.5392 4.5392 4.6537 4.6537 5.1435 5.1435 5.7769 5.7769 6.0608 6.0608 6.8870 6.8870 6.9239 6.9239 7.8968 7.8968 8.0105 8.0105 k = 0.0000 0.8377 0.1344 ( 8522 PWs) bands (ev): -3.3702 -3.3702 -2.4979 -2.4979 -1.7366 -1.7366 0.1266 0.1266 2.5996 2.5996 3.4543 3.4543 3.6189 3.6189 3.7637 3.7637 4.4349 4.4349 4.5285 4.5285 4.6433 4.6433 5.1026 5.1026 5.7916 5.7916 6.0707 6.0707 6.8822 6.8822 6.9192 6.9192 7.8741 7.8741 8.0144 8.0144 k = 0.0000 0.8377 0.1568 ( 8528 PWs) bands (ev): -3.3648 -3.3648 -2.5407 -2.5407 -1.6804 -1.6804 0.1024 0.1024 2.6253 2.6253 3.4634 3.4634 3.6404 3.6404 3.7571 3.7571 4.4268 4.4268 4.5161 4.5161 4.6317 4.6317 5.0574 5.0574 5.8062 5.8062 6.0808 6.0808 6.8742 6.8742 6.9142 6.9142 7.8492 7.8492 8.0227 8.0227 k = 0.0000 0.8377 0.1792 ( 8526 PWs) bands (ev): -3.3585 -3.3585 -2.5834 -2.5834 -1.6224 -1.6224 0.0751 0.0751 2.6546 2.6546 3.4709 3.4709 3.6663 3.6663 3.7506 3.7506 4.4180 4.4180 4.5020 4.5020 4.6193 4.6193 5.0088 5.0088 5.8199 5.8199 6.0904 6.0904 6.8628 6.8628 6.9091 6.9091 7.8249 7.8249 8.0345 8.0345 k = 0.0000 0.8377 0.2016 ( 8526 PWs) bands (ev): -3.3513 -3.3513 -2.6257 -2.6257 -1.5631 -1.5631 0.0449 0.0449 2.6875 2.6875 3.4767 3.4767 3.6949 3.6949 3.7455 3.7455 4.4088 4.4088 4.4862 4.4862 4.6063 4.6063 4.9577 4.9577 5.8322 5.8322 6.0988 6.0988 6.8486 6.8486 6.9036 6.9036 7.8029 7.8029 8.0490 8.0490 k = 0.0000 0.8377 0.2240 ( 8534 PWs) bands (ev): -3.3433 -3.3433 -2.6672 -2.6672 -1.5027 -1.5027 0.0119 0.0119 2.7237 2.7237 3.4809 3.4809 3.7175 3.7175 3.7500 3.7500 4.3993 4.3993 4.4687 4.4687 4.5929 4.5929 4.9048 4.9048 5.8428 5.8428 6.1053 6.1053 6.8324 6.8324 6.8975 6.8975 7.7845 7.7845 8.0648 8.0648 k = 0.0000 0.8377 0.2463 ( 8534 PWs) bands (ev): -3.3343 -3.3343 -2.7078 -2.7078 -1.4417 -1.4417 -0.0237 -0.0237 2.7630 2.7630 3.4838 3.4838 3.7198 3.7198 3.7777 3.7777 4.3898 4.3898 4.4496 4.4496 4.5794 4.5794 4.8509 4.8509 5.8512 5.8512 6.1092 6.1092 6.8155 6.8155 6.8908 6.8908 7.7702 7.7702 8.0792 8.0792 k = 0.0000 0.8377 0.2687 ( 8530 PWs) bands (ev): -3.3243 -3.3243 -2.7473 -2.7473 -1.3801 -1.3801 -0.0617 -0.0617 2.8053 2.8053 3.4854 3.4854 3.7154 3.7154 3.8142 3.8142 4.3805 4.3805 4.4289 4.4289 4.5658 4.5658 4.7970 4.7970 5.8574 5.8574 6.1099 6.1099 6.7990 6.7990 6.8838 6.8838 7.7602 7.7602 8.0893 8.0893 k = 0.0000 0.8377 0.2911 ( 8522 PWs) bands (ev): -3.3134 -3.3134 -2.7856 -2.7856 -1.3182 -1.3182 -0.1018 -0.1018 2.8502 2.8502 3.4858 3.4858 3.7106 3.7106 3.8524 3.8524 4.3717 4.3717 4.4067 4.4067 4.5521 4.5521 4.7442 4.7442 5.8613 5.8613 6.1069 6.1069 6.7841 6.7841 6.8767 6.8767 7.7544 7.7544 8.0942 8.0942 k = 0.0000 0.8377 0.3135 ( 8524 PWs) bands (ev): -3.3016 -3.3016 -2.8228 -2.8228 -1.2560 -1.2560 -0.1440 -0.1440 2.8975 2.8975 3.4850 3.4850 3.7066 3.7066 3.8897 3.8897 4.3634 4.3634 4.3833 4.3833 4.5381 4.5381 4.6936 4.6936 5.8630 5.8630 6.1000 6.1000 6.7718 6.7718 6.8699 6.8699 7.7525 7.7525 8.0945 8.0945 k = 0.0000 0.8377 0.3359 ( 8530 PWs) bands (ev): -3.2887 -3.2887 -2.8587 -2.8587 -1.1939 -1.1939 -0.1880 -0.1880 2.9466 2.9466 3.4830 3.4830 3.7041 3.7041 3.9241 3.9241 4.3547 4.3547 4.3608 4.3608 4.5236 4.5236 4.6468 4.6468 5.8630 5.8630 6.0890 6.0890 6.7629 6.7629 6.8636 6.8636 7.7541 7.7541 8.0908 8.0908 k = 0.0000 0.8377 0.3583 ( 8536 PWs) bands (ev): -3.2748 -3.2748 -2.8934 -2.8934 -1.1318 -1.1318 -0.2339 -0.2339 2.9973 2.9973 3.4797 3.4797 3.7034 3.7034 3.9532 3.9532 4.3346 4.3346 4.3513 4.3513 4.5079 4.5079 4.6053 4.6053 5.8619 5.8619 6.0742 6.0742 6.7578 6.7578 6.8580 6.8580 7.7589 7.7589 8.0830 8.0830 k = 0.0000 0.8377 0.3807 ( 8532 PWs) bands (ev): -3.2598 -3.2598 -2.9267 -2.9267 -1.0700 -1.0700 -0.2814 -0.2814 3.0488 3.0488 3.4748 3.4748 3.7050 3.7050 3.9736 3.9736 4.3143 4.3143 4.3465 4.3465 4.4907 4.4907 4.5701 4.5701 5.8603 5.8603 6.0561 6.0561 6.7564 6.7564 6.8530 6.8530 7.7666 7.7666 8.0707 8.0707 k = 0.0000 0.8377 0.4031 ( 8532 PWs) bands (ev): -3.2438 -3.2438 -2.9587 -2.9587 -1.0085 -1.0085 -0.3304 -0.3304 3.1006 3.1006 3.4682 3.4682 3.7094 3.7094 3.9819 3.9819 4.3000 4.3000 4.3434 4.3434 4.4722 4.4722 4.5418 4.5418 5.8593 5.8593 6.0353 6.0353 6.7586 6.7586 6.8484 6.8484 7.7772 7.7772 8.0538 8.0538 k = 0.0000 0.8377 0.4255 ( 8524 PWs) bands (ev): -3.2266 -3.2266 -2.9894 -2.9894 -0.9474 -0.9474 -0.3809 -0.3809 3.1517 3.1517 3.4593 3.4593 3.7171 3.7171 3.9757 3.9757 4.2940 4.2940 4.3419 4.3419 4.4538 4.4538 4.5191 4.5191 5.8597 5.8597 6.0127 6.0127 6.7638 6.7638 6.8438 6.8438 7.7904 7.7904 8.0326 8.0326 k = 0.0000 0.8377 0.4479 ( 8528 PWs) bands (ev): -3.2084 -3.2084 -3.0188 -3.0188 -0.8869 -0.8869 -0.4327 -0.4327 3.2012 3.2012 3.4479 3.4479 3.7286 3.7286 3.9560 3.9560 4.2959 4.2959 4.3418 4.3418 4.4379 4.4379 4.5000 4.5000 5.8622 5.8622 5.9891 5.9891 6.7713 6.7713 6.8389 6.8389 7.8063 7.8063 8.0078 8.0078 k = 0.0000 0.8377 0.4703 ( 8534 PWs) bands (ev): -3.1890 -3.1890 -3.0469 -3.0469 -0.8270 -0.8270 -0.4858 -0.4858 3.2482 3.2482 3.4332 3.4332 3.7446 3.7446 3.9266 3.9266 4.3027 4.3027 4.3419 4.3419 4.4270 4.4270 4.4830 4.4830 5.8676 5.8676 5.9655 5.9655 6.7805 6.7805 6.8332 6.8332 7.8249 7.8249 7.9805 7.9805 k = 0.0000 0.8377 0.4927 ( 8534 PWs) bands (ev): -3.1684 -3.1684 -3.0737 -3.0737 -0.7679 -0.7679 -0.5402 -0.5402 3.2915 3.2915 3.4147 3.4147 3.7654 3.7654 3.8920 3.8920 4.3115 4.3115 4.3403 4.3403 4.4236 4.4236 4.4670 4.4670 5.8762 5.8762 5.9429 5.9429 6.7904 6.7904 6.8266 6.8266 7.8461 7.8461 7.9520 7.9520 k = 0.0000 0.8377 0.5151 ( 8542 PWs) bands (ev): -3.1466 -3.1466 -3.0993 -3.0993 -0.7095 -0.7095 -0.5956 -0.5956 3.3301 3.3301 3.3917 3.3917 3.7913 3.7913 3.8562 3.8562 4.3203 4.3203 4.3357 4.3357 4.4281 4.4281 4.4519 4.4519 5.8883 5.8883 5.9220 5.9220 6.8004 6.8004 6.8189 6.8189 7.8698 7.8698 7.9234 7.9234 k = 0.0000 0.8377 0.5375 ( 8548 PWs) bands (ev): -3.1235 -3.1235 -3.1235 -3.1235 -0.6521 -0.6521 -0.6521 -0.6521 3.3636 3.3636 3.3636 3.3636 3.8219 3.8219 3.8219 3.8219 4.3286 4.3286 4.3286 4.3286 4.4384 4.4384 4.4384 4.4384 5.9036 5.9036 5.9036 5.9036 6.8101 6.8101 6.8101 6.8101 7.8958 7.8958 7.8958 7.8958 k = 0.0000 0.8377 0.5375 ( 8548 PWs) bands (ev): -3.1235 -3.1235 -3.1235 -3.1235 -0.6521 -0.6521 -0.6521 -0.6521 3.3636 3.3636 3.3636 3.3636 3.8219 3.8219 3.8219 3.8219 4.3286 4.3286 4.3286 4.3286 4.4384 4.4384 4.4384 4.4384 5.9036 5.9036 5.9036 5.9036 6.8101 6.8101 6.8101 6.8101 7.8958 7.8958 7.8958 7.8958 k = 0.0213 0.8377 0.5375 ( 8540 PWs) bands (ev): -3.1239 -3.1239 -3.1232 -3.1232 -0.6529 -0.6529 -0.6516 -0.6516 3.3649 3.3649 3.3657 3.3657 3.8220 3.8220 3.8221 3.8221 4.3187 4.3187 4.3263 4.3263 4.4398 4.4398 4.4484 4.4484 5.9016 5.9016 5.9038 5.9038 6.8092 6.8092 6.8098 6.8098 7.8923 7.8923 7.8974 7.8974 k = 0.0427 0.8377 0.5375 ( 8548 PWs) bands (ev): -3.1243 -3.1243 -3.1228 -3.1228 -0.6542 -0.6542 -0.6516 -0.6516 3.3695 3.3695 3.3711 3.3711 3.8223 3.8223 3.8226 3.8226 4.3010 4.3010 4.3130 4.3130 4.4515 4.4515 4.4653 4.4653 5.8979 5.8979 5.9023 5.9023 6.8072 6.8072 6.8084 6.8084 7.8868 7.8868 7.8971 7.8971 k = 0.0640 0.8377 0.5375 ( 8544 PWs) bands (ev): -3.1247 -3.1247 -3.1225 -3.1225 -0.6558 -0.6558 -0.6520 -0.6520 3.3774 3.3774 3.3798 3.3798 3.8227 3.8227 3.8232 3.8232 4.2797 4.2797 4.2937 4.2937 4.4683 4.4683 4.4849 4.4849 5.8926 5.8926 5.8990 5.8990 6.8041 6.8041 6.8059 6.8059 7.8794 7.8794 7.8948 7.8948 k = 0.0854 0.8377 0.5375 ( 8540 PWs) bands (ev): -3.1252 -3.1252 -3.1223 -3.1223 -0.6577 -0.6577 -0.6529 -0.6529 3.3884 3.3884 3.3915 3.3915 3.8231 3.8231 3.8239 3.8239 4.2572 4.2572 4.2721 4.2721 4.4867 4.4867 4.5049 4.5049 5.8860 5.8860 5.8944 5.8944 6.7998 6.7998 6.8023 6.8023 7.8699 7.8699 7.8905 7.8905 k = 0.1067 0.8377 0.5375 ( 8540 PWs) bands (ev): -3.1256 -3.1256 -3.1221 -3.1221 -0.6599 -0.6599 -0.6541 -0.6541 3.4022 3.4022 3.4060 3.4060 3.8236 3.8236 3.8246 3.8246 4.2350 4.2350 4.2503 4.2503 4.5048 4.5048 4.5239 4.5239 5.8784 5.8784 5.8885 5.8885 6.7943 6.7943 6.7975 6.7975 7.8583 7.8583 7.8839 7.8839 k = 0.1280 0.8377 0.5375 ( 8546 PWs) bands (ev): -3.1260 -3.1260 -3.1219 -3.1219 -0.6624 -0.6624 -0.6557 -0.6557 3.4186 3.4186 3.4229 3.4229 3.8238 3.8238 3.8251 3.8251 4.2138 4.2138 4.2294 4.2294 4.5214 4.5214 4.5412 4.5412 5.8702 5.8702 5.8819 5.8819 6.7878 6.7878 6.7916 6.7916 7.8447 7.8447 7.8752 7.8752 k = 0.1494 0.8377 0.5375 ( 8536 PWs) bands (ev): -3.1264 -3.1264 -3.1218 -3.1218 -0.6650 -0.6650 -0.6576 -0.6576 3.4370 3.4370 3.4418 3.4418 3.8236 3.8236 3.8254 3.8254 4.1944 4.1944 4.2103 4.2103 4.5359 4.5359 4.5561 4.5561 5.8619 5.8619 5.8748 5.8748 6.7802 6.7802 6.7846 6.7846 7.8292 7.8292 7.8642 7.8642 k = 0.1707 0.8377 0.5375 ( 8538 PWs) bands (ev): -3.1268 -3.1268 -3.1217 -3.1217 -0.6677 -0.6677 -0.6598 -0.6598 3.4569 3.4569 3.4621 3.4621 3.8229 3.8229 3.8251 3.8251 4.1777 4.1777 4.1939 4.1939 4.5477 4.5477 4.5682 4.5682 5.8539 5.8539 5.8678 5.8678 6.7716 6.7716 6.7766 6.7766 7.8123 7.8123 7.8513 7.8513 k = 0.1921 0.8377 0.5375 ( 8538 PWs) bands (ev): -3.1272 -3.1272 -3.1217 -3.1217 -0.6705 -0.6705 -0.6623 -0.6623 3.4776 3.4776 3.4831 3.4831 3.8217 3.8217 3.8243 3.8243 4.1642 4.1642 4.1807 4.1807 4.5564 4.5564 4.5769 4.5769 5.8466 5.8466 5.8614 5.8614 6.7622 6.7622 6.7676 6.7676 7.7944 7.7944 7.8367 7.8367 k = 0.2134 0.8377 0.5375 ( 8522 PWs) bands (ev): -3.1276 -3.1276 -3.1218 -3.1218 -0.6733 -0.6733 -0.6649 -0.6649 3.4982 3.4982 3.5040 3.5040 3.8201 3.8201 3.8230 3.8230 4.1546 4.1546 4.1715 4.1715 4.5617 4.5617 4.5821 4.5821 5.8405 5.8405 5.8558 5.8558 6.7522 6.7522 6.7577 6.7577 7.7761 7.7761 7.8210 7.8210 k = 0.2347 0.8377 0.5375 ( 8516 PWs) bands (ev): -3.1279 -3.1279 -3.1219 -3.1219 -0.6760 -0.6760 -0.6677 -0.6677 3.5177 3.5177 3.5237 3.5237 3.8183 3.8183 3.8214 3.8214 4.1495 4.1495 4.1668 4.1668 4.5633 4.5633 4.5834 4.5834 5.8359 5.8359 5.8515 5.8515 6.7418 6.7418 6.7472 6.7472 7.7582 7.7582 7.8045 7.8045 k = 0.2561 0.8377 0.5375 ( 8520 PWs) bands (ev): -3.1282 -3.1282 -3.1221 -3.1221 -0.6785 -0.6785 -0.6706 -0.6706 3.5347 3.5347 3.5410 3.5410 3.8169 3.8169 3.8200 3.8200 4.1492 4.1492 4.1668 4.1668 4.5611 4.5611 4.5808 4.5808 5.8331 5.8331 5.8488 5.8488 6.7314 6.7314 6.7364 6.7364 7.7412 7.7412 7.7881 7.7881 k = 0.2774 0.8377 0.5375 ( 8528 PWs) bands (ev): -3.1285 -3.1285 -3.1224 -3.1224 -0.6809 -0.6809 -0.6735 -0.6735 3.5480 3.5480 3.5547 3.5547 3.8168 3.8168 3.8195 3.8195 4.1540 4.1540 4.1720 4.1720 4.5552 4.5552 4.5741 4.5741 5.8323 5.8323 5.8478 5.8478 6.7211 6.7211 6.7254 6.7254 7.7259 7.7259 7.7722 7.7722 k = 0.2774 0.8377 0.5375 ( 8528 PWs) bands (ev): -3.1285 -3.1285 -3.1224 -3.1224 -0.6809 -0.6809 -0.6735 -0.6735 3.5480 3.5480 3.5547 3.5547 3.8168 3.8168 3.8195 3.8195 4.1540 4.1540 4.1720 4.1720 4.5552 4.5552 4.5741 4.5741 5.8323 5.8323 5.8478 5.8478 6.7211 6.7211 6.7254 6.7254 7.7259 7.7259 7.7722 7.7722 k = 0.2703 0.8162 0.5375 ( 8528 PWs) bands (ev): -3.1276 -3.1276 -3.1215 -3.1215 -0.6739 -0.6739 -0.6643 -0.6643 3.5110 3.5110 3.5166 3.5166 3.8142 3.8142 3.8183 3.8183 4.1313 4.1313 4.1480 4.1480 4.5821 4.5821 4.6037 4.6037 5.8321 5.8321 5.8482 5.8482 6.7539 6.7539 6.7611 6.7611 7.7734 7.7734 7.8233 7.8233 k = 0.2632 0.7947 0.5375 ( 8528 PWs) bands (ev): -3.1270 -3.1270 -3.1208 -3.1208 -0.6681 -0.6681 -0.6562 -0.6562 3.4744 3.4744 3.4792 3.4792 3.8104 3.8104 3.8156 3.8156 4.1137 4.1137 4.1288 4.1288 4.6099 4.6099 4.6340 4.6340 5.8333 5.8333 5.8498 5.8498 6.7843 6.7843 6.7946 6.7946 7.8182 7.8182 7.8710 7.8710 k = 0.2561 0.7732 0.5375 ( 8516 PWs) bands (ev): -3.1267 -3.1267 -3.1204 -3.1204 -0.6636 -0.6636 -0.6494 -0.6494 3.4383 3.4383 3.4428 3.4428 3.8049 3.8049 3.8107 3.8107 4.1026 4.1026 4.1158 4.1158 4.6382 4.6382 4.6645 4.6645 5.8363 5.8363 5.8529 5.8529 6.8124 6.8124 6.8256 6.8256 7.8580 7.8580 7.9133 7.9133 k = 0.2490 0.7518 0.5375 ( 8528 PWs) bands (ev): -3.1266 -3.1266 -3.1203 -3.1203 -0.6603 -0.6603 -0.6438 -0.6438 3.4030 3.4030 3.4074 3.4074 3.7974 3.7974 3.8034 3.8034 4.0985 4.0985 4.1095 4.1095 4.6663 4.6663 4.6948 4.6948 5.8413 5.8413 5.8579 5.8579 6.8380 6.8380 6.8541 6.8541 7.8907 7.8907 7.9478 7.9478 k = 0.2419 0.7303 0.5375 ( 8528 PWs) bands (ev): -3.1269 -3.1269 -3.1206 -3.1206 -0.6584 -0.6584 -0.6396 -0.6396 3.3686 3.3686 3.3732 3.3732 3.7882 3.7882 3.7941 3.7941 4.1014 4.1014 4.1100 4.1100 4.6941 4.6941 4.7245 4.7245 5.8486 5.8486 5.8650 5.8650 6.8610 6.8610 6.8798 6.8798 7.9141 7.9141 7.9724 7.9724 k = 0.2347 0.7088 0.5375 ( 8520 PWs) bands (ev): -3.1276 -3.1276 -3.1213 -3.1213 -0.6577 -0.6577 -0.6366 -0.6366 3.3353 3.3353 3.3404 3.3404 3.7778 3.7778 3.7834 3.7834 4.1107 4.1107 4.1170 4.1170 4.7211 4.7211 4.7533 4.7533 5.8584 5.8584 5.8746 5.8746 6.8811 6.8811 6.9024 6.9024 7.9265 7.9265 7.9854 7.9854 k = 0.2276 0.6873 0.5375 ( 8524 PWs) bands (ev): -3.1286 -3.1286 -3.1223 -3.1223 -0.6583 -0.6583 -0.6350 -0.6350 3.3033 3.3033 3.3091 3.3091 3.7671 3.7671 3.7723 3.7723 4.1255 4.1255 4.1296 4.1296 4.7473 4.7473 4.7811 4.7811 5.8710 5.8710 5.8868 5.8868 6.8982 6.8982 6.9219 6.9219 7.9264 7.9264 7.9853 7.9853 k = 0.2205 0.6658 0.5375 ( 8514 PWs) bands (ev): -3.1300 -3.1300 -3.1237 -3.1237 -0.6601 -0.6601 -0.6347 -0.6347 3.2728 3.2728 3.2795 3.2795 3.7568 3.7568 3.7616 3.7616 4.1451 4.1451 4.1472 4.1472 4.7722 4.7722 4.8074 4.8074 5.8865 5.8865 5.9018 5.9018 6.9122 6.9122 6.9380 6.9380 7.9133 7.9133 7.9716 7.9716 k = 0.2134 0.6444 0.5375 ( 8510 PWs) bands (ev): -3.1319 -3.1319 -3.1256 -3.1256 -0.6631 -0.6631 -0.6357 -0.6357 3.2440 3.2440 3.2520 3.2520 3.7476 3.7476 3.7520 3.7520 4.1685 4.1685 4.1689 4.1689 4.7958 4.7958 4.8322 4.8322 5.9050 5.9050 5.9198 5.9198 6.9230 6.9230 6.9506 6.9506 7.8871 7.8871 7.9443 7.9443 k = 0.2063 0.6229 0.5375 ( 8510 PWs) bands (ev): -3.1342 -3.1342 -3.1279 -3.1279 -0.6672 -0.6672 -0.6379 -0.6379 3.2173 3.2173 3.2266 3.2266 3.7401 3.7401 3.7441 3.7441 4.1940 4.1940 4.1952 4.1952 4.8178 4.8178 4.8553 4.8553 5.9266 5.9266 5.9409 5.9409 6.9304 6.9304 6.9597 6.9597 7.8491 7.8491 7.9043 7.9043 k = 0.1992 0.6014 0.5375 ( 8510 PWs) bands (ev): -3.1369 -3.1369 -3.1307 -3.1307 -0.6724 -0.6724 -0.6413 -0.6413 3.1928 3.1928 3.2037 3.2037 3.7346 3.7346 3.7383 3.7383 4.2220 4.2220 4.2244 4.2244 4.8382 4.8382 4.8765 4.8765 5.9512 5.9512 5.9651 5.9651 6.9347 6.9347 6.9654 6.9654 7.8007 7.8007 7.8534 7.8534 k = 0.1921 0.5799 0.5375 ( 8518 PWs) bands (ev): -3.1401 -3.1401 -3.1340 -3.1340 -0.6786 -0.6786 -0.6458 -0.6458 3.1707 3.1707 3.1833 3.1833 3.7314 3.7314 3.7347 3.7347 4.2524 4.2524 4.2557 4.2557 4.8568 4.8568 4.8956 4.8956 5.9788 5.9788 5.9923 5.9923 6.9357 6.9357 6.9678 6.9678 7.7444 7.7444 7.7940 7.7940 k = 0.1849 0.5585 0.5375 ( 8502 PWs) bands (ev): -3.1438 -3.1438 -3.1377 -3.1377 -0.6857 -0.6857 -0.6515 -0.6515 3.1513 3.1513 3.1658 3.1658 3.7306 3.7306 3.7334 3.7334 4.2846 4.2846 4.2885 4.2885 4.8735 4.8735 4.9128 4.9128 6.0094 6.0094 6.0225 6.0225 6.9337 6.9337 6.9673 6.9673 7.6823 7.6823 7.7288 7.7288 k = 0.1778 0.5370 0.5375 ( 8504 PWs) bands (ev): -3.1479 -3.1479 -3.1419 -3.1419 -0.6936 -0.6936 -0.6581 -0.6581 3.1348 3.1348 3.1512 3.1512 3.7323 3.7323 3.7345 3.7345 4.3181 4.3181 4.3223 4.3223 4.8885 4.8885 4.9279 4.9279 6.0426 6.0426 6.0555 6.0555 6.9289 6.9289 6.9642 6.9642 7.6166 7.6166 7.6600 7.6600 k = 0.1707 0.5155 0.5375 ( 8516 PWs) bands (ev): -3.1525 -3.1525 -3.1466 -3.1466 -0.7022 -0.7022 -0.6657 -0.6657 3.1214 3.1214 3.1398 3.1398 3.7363 3.7363 3.7380 3.7380 4.3524 4.3524 4.3567 4.3567 4.9019 4.9019 4.9413 4.9413 6.0784 6.0784 6.0912 6.0912 6.9217 6.9217 6.9591 6.9591 7.5490 7.5490 7.5895 7.5895 k = 0.1636 0.4940 0.5375 ( 8508 PWs) bands (ev): -3.1575 -3.1575 -3.1517 -3.1517 -0.7115 -0.7115 -0.6740 -0.6740 3.1111 3.1111 3.1317 3.1317 3.7428 3.7428 3.7438 3.7438 4.3870 4.3870 4.3909 4.3909 4.9139 4.9139 4.9530 4.9530 6.1163 6.1163 6.1291 6.1291 6.9124 6.9124 6.9524 6.9524 7.4808 7.4808 7.5188 7.5188 k = 0.1565 0.4725 0.5375 ( 8508 PWs) bands (ev): -3.1630 -3.1630 -3.1572 -3.1572 -0.7212 -0.7212 -0.6832 -0.6832 3.1042 3.1042 3.1269 3.1269 3.7514 3.7514 3.7516 3.7516 4.4212 4.4212 4.4243 4.4243 4.9248 4.9248 4.9635 4.9635 6.1559 6.1559 6.1690 6.1690 6.9012 6.9012 6.9449 6.9449 7.4127 7.4127 7.4488 7.4488 k = 0.1494 0.4511 0.5375 ( 8522 PWs) bands (ev): -3.1688 -3.1688 -3.1632 -3.1632 -0.7314 -0.7314 -0.6930 -0.6930 3.1007 3.1007 3.1257 3.1257 3.7614 3.7614 3.7621 3.7621 4.4542 4.4542 4.4562 4.4562 4.9350 4.9350 4.9732 4.9732 6.1967 6.1967 6.2103 6.2103 6.8885 6.8885 6.9368 6.9368 7.3456 7.3456 7.3803 7.3803 k = 0.1423 0.4296 0.5375 ( 8518 PWs) bands (ev): -3.1750 -3.1750 -3.1695 -3.1695 -0.7419 -0.7419 -0.7033 -0.7033 3.1008 3.1008 3.1280 3.1280 3.7729 3.7729 3.7747 3.7747 4.4854 4.4854 4.4858 4.4858 4.9450 4.9450 4.9827 4.9827 6.2381 6.2381 6.2524 6.2524 6.8742 6.8742 6.9283 6.9283 7.2797 7.2797 7.3136 7.3136 k = 0.1352 0.4081 0.5375 ( 8518 PWs) bands (ev): -3.1815 -3.1815 -3.1762 -3.1762 -0.7526 -0.7526 -0.7141 -0.7141 3.1044 3.1044 3.1340 3.1340 3.7859 3.7859 3.7889 3.7889 4.5123 4.5123 4.5139 4.5139 4.9555 4.9555 4.9926 4.9926 6.2792 6.2792 6.2948 6.2948 6.8581 6.8581 6.9190 6.9190 7.2155 7.2155 7.2494 7.2494 k = 0.1280 0.3866 0.5375 ( 8536 PWs) bands (ev): -3.1882 -3.1882 -3.1831 -3.1831 -0.7634 -0.7634 -0.7252 -0.7252 3.1116 3.1116 3.1435 3.1435 3.8001 3.8001 3.8044 3.8044 4.5350 4.5350 4.5390 4.5390 4.9670 4.9670 5.0035 5.0035 6.3190 6.3190 6.3364 6.3364 6.8397 6.8397 6.9077 6.9077 7.1539 7.1539 7.1885 7.1885 k = 0.1209 0.3651 0.5375 ( 8524 PWs) bands (ev): -3.1952 -3.1952 -3.1903 -3.1903 -0.7742 -0.7742 -0.7366 -0.7366 3.1223 3.1223 3.1565 3.1565 3.8151 3.8151 3.8211 3.8211 4.5532 4.5532 4.5597 4.5597 4.9801 4.9801 5.0159 5.0159 6.3564 6.3564 6.3765 6.3765 6.8183 6.8183 6.8922 6.8922 7.0962 7.0962 7.1320 7.1320 k = 0.1138 0.3437 0.5375 ( 8524 PWs) bands (ev): -3.2023 -3.2023 -3.1976 -3.1976 -0.7849 -0.7849 -0.7481 -0.7481 3.1365 3.1365 3.1730 3.1730 3.8308 3.8308 3.8386 3.8386 4.5664 4.5664 4.5757 4.5757 4.9951 4.9951 5.0300 5.0300 6.3895 6.3895 6.4136 6.4136 6.7931 6.7931 6.8693 6.8693 7.0451 7.0451 7.0816 7.0816 k = 0.1067 0.3222 0.5375 ( 8532 PWs) bands (ev): -3.2095 -3.2095 -3.2050 -3.2050 -0.7954 -0.7954 -0.7596 -0.7596 3.1540 3.1540 3.1929 3.1929 3.8469 3.8469 3.8566 3.8566 4.5745 4.5745 4.5864 4.5864 5.0120 5.0120 5.0459 5.0459 6.4160 6.4160 6.4460 6.4460 6.7640 6.7640 6.8367 6.8367 7.0031 7.0031 7.0395 7.0395 k = 0.0996 0.3007 0.5375 ( 8534 PWs) bands (ev): -3.2167 -3.2167 -3.2124 -3.2124 -0.8056 -0.8056 -0.7711 -0.7711 3.1747 3.1747 3.2158 3.2158 3.8630 3.8630 3.8750 3.8750 4.5774 4.5774 4.5919 4.5919 5.0309 5.0309 5.0634 5.0634 6.4328 6.4328 6.4705 6.4705 6.7325 6.7325 6.7965 6.7965 6.9716 6.9716 7.0079 7.0079 k = 0.0925 0.2792 0.5375 ( 8536 PWs) bands (ev): -3.2238 -3.2238 -3.2197 -3.2197 -0.8154 -0.8154 -0.7824 -0.7824 3.1983 3.1983 3.2416 3.2416 3.8790 3.8790 3.8936 3.8936 4.5755 4.5755 4.5920 4.5920 5.0514 5.0514 5.0822 5.0822 6.4358 6.4358 6.4823 6.4823 6.7019 6.7019 6.7551 6.7551 6.9504 6.9504 6.9886 6.9886 k = 0.0854 0.2577 0.5375 ( 8532 PWs) bands (ev): -3.2307 -3.2307 -3.2270 -3.2270 -0.8248 -0.8248 -0.7934 -0.7934 3.2246 3.2246 3.2698 3.2698 3.8948 3.8948 3.9121 3.9121 4.5689 4.5689 4.5870 4.5870 5.0732 5.0732 5.1021 5.1021 6.4221 6.4221 6.4756 6.4756 6.6753 6.6753 6.7199 6.7199 6.9410 6.9410 6.9830 6.9830 k = 0.0782 0.2363 0.5375 ( 8548 PWs) bands (ev): -3.2375 -3.2375 -3.2340 -3.2340 -0.8335 -0.8335 -0.8040 -0.8040 3.2532 3.2532 3.3001 3.3001 3.9105 3.9105 3.9307 3.9307 4.5578 4.5578 4.5770 4.5770 5.0960 5.0960 5.1226 5.1226 6.3922 6.3922 6.4480 6.4480 6.6537 6.6537 6.6937 6.6937 6.9458 6.9458 6.9917 6.9917 k = 0.0711 0.2148 0.5375 ( 8556 PWs) bands (ev): -3.2439 -3.2439 -3.2407 -3.2407 -0.8417 -0.8417 -0.8142 -0.8142 3.2836 3.2836 3.3319 3.3319 3.9260 3.9260 3.9492 3.9492 4.5425 4.5425 4.5620 4.5620 5.1198 5.1198 5.1438 5.1438 6.3504 6.3504 6.4041 6.4041 6.6353 6.6353 6.6729 6.6729 6.9662 6.9662 7.0141 7.0141 k = 0.0640 0.1933 0.5375 ( 8560 PWs) bands (ev): -3.2500 -3.2500 -3.2470 -3.2470 -0.8491 -0.8491 -0.8239 -0.8239 3.3154 3.3154 3.3645 3.3645 3.9418 3.9418 3.9680 3.9680 4.5231 4.5231 4.5421 4.5421 5.1442 5.1442 5.1654 5.1654 6.3018 6.3018 6.3514 6.3514 6.6181 6.6181 6.6534 6.6534 7.0010 7.0010 7.0485 7.0485 k = 0.0569 0.1718 0.5375 ( 8568 PWs) bands (ev): -3.2556 -3.2556 -3.2530 -3.2530 -0.8558 -0.8558 -0.8330 -0.8330 3.3478 3.3478 3.3970 3.3970 3.9583 3.9583 3.9872 3.9872 4.4998 4.4998 4.5174 4.5174 5.1692 5.1692 5.1875 5.1875 6.2505 6.2505 6.2953 6.2953 6.6017 6.6017 6.6338 6.6338 7.0476 7.0476 7.0929 7.0929 k = 0.0498 0.1504 0.5375 ( 8572 PWs) bands (ev): -3.2607 -3.2607 -3.2584 -3.2584 -0.8616 -0.8616 -0.8413 -0.8413 3.3801 3.3801 3.4285 3.4285 3.9761 3.9761 4.0072 4.0072 4.4727 4.4727 4.4883 4.4883 5.1947 5.1947 5.2098 5.2098 6.1993 6.1993 6.2392 6.2392 6.5861 6.5861 6.6145 6.6145 7.1029 7.1029 7.1450 7.1450 k = 0.0427 0.1289 0.5375 ( 8556 PWs) bands (ev): -3.2652 -3.2652 -3.2632 -3.2632 -0.8665 -0.8665 -0.8489 -0.8489 3.4116 3.4116 3.4579 3.4579 3.9959 3.9959 4.0284 4.0284 4.4423 4.4423 4.4551 4.4551 5.2201 5.2201 5.2323 5.2323 6.1503 6.1503 6.1851 6.1851 6.5718 6.5718 6.5962 6.5962 7.1643 7.1643 7.2024 7.2024 k = 0.0356 0.1074 0.5375 ( 8560 PWs) bands (ev): -3.2691 -3.2691 -3.2675 -3.2675 -0.8705 -0.8705 -0.8557 -0.8557 3.4414 3.4414 3.4840 3.4840 4.0184 4.0184 4.0511 4.0511 4.4091 4.4091 4.4184 4.4184 5.2449 5.2449 5.2542 5.2542 6.1051 6.1051 6.1349 6.1349 6.5593 6.5593 6.5796 6.5796 7.2292 7.2292 7.2628 7.2628 k = 0.0285 0.0859 0.5375 ( 8556 PWs) bands (ev): -3.2724 -3.2724 -3.2710 -3.2710 -0.8736 -0.8736 -0.8616 -0.8616 3.4685 3.4685 3.5056 3.5056 4.0441 4.0441 4.0756 4.0756 4.3739 4.3739 4.3792 4.3792 5.2681 5.2681 5.2749 5.2749 6.0655 6.0655 6.0899 6.0899 6.5490 6.5490 6.5651 6.5651 7.2945 7.2945 7.3231 7.3231 k = 0.0213 0.0644 0.5375 ( 8552 PWs) bands (ev): -3.2749 -3.2749 -3.2739 -3.2739 -0.8756 -0.8756 -0.8666 -0.8666 3.4921 3.4921 3.5219 3.5219 4.0730 4.0730 4.1018 4.1018 4.3378 4.3378 4.3387 4.3387 5.2886 5.2886 5.2931 5.2931 6.0328 6.0328 6.0516 6.0516 6.5411 6.5411 6.5532 6.5532 7.3564 7.3564 7.3792 7.3792 k = 0.0142 0.0430 0.5375 ( 8548 PWs) bands (ev): -3.2767 -3.2767 -3.2760 -3.2760 -0.8767 -0.8767 -0.8706 -0.8706 3.5113 3.5113 3.5322 3.5322 4.1043 4.1043 4.1284 4.1284 4.2992 4.2992 4.3024 4.3024 5.3048 5.3048 5.3075 5.3075 6.0089 6.0089 6.0217 6.0217 6.5360 6.5360 6.5440 6.5440 7.4097 7.4097 7.4258 7.4258 k = 0.0071 0.0215 0.5375 ( 8548 PWs) bands (ev): -3.2777 -3.2777 -3.2773 -3.2773 -0.8767 -0.8767 -0.8737 -0.8737 3.5254 3.5254 3.5362 3.5362 4.1353 4.1353 4.1511 4.1511 4.2661 4.2661 4.2712 4.2712 5.3155 5.3155 5.3167 5.3167 5.9952 5.9952 6.0017 6.0017 6.5336 6.5336 6.5376 6.5376 7.4478 7.4478 7.4562 7.4562 k = 0.0000 0.0000 0.5375 ( 8548 PWs) bands (ev): -3.2779 -3.2779 -3.2779 -3.2779 -0.8757 -0.8757 -0.8757 -0.8757 3.5338 3.5338 3.5338 3.5338 4.1561 4.1561 4.1561 4.1561 4.2539 4.2539 4.2539 4.2539 5.3196 5.3196 5.3196 5.3196 5.9926 5.9926 5.9926 5.9926 6.5341 6.5341 6.5341 6.5341 7.4644 7.4644 7.4644 7.4644 k = 0.0000 0.0000 0.5375 ( 8548 PWs) bands (ev): -3.2779 -3.2779 -3.2779 -3.2779 -0.8757 -0.8757 -0.8757 -0.8757 3.5338 3.5338 3.5338 3.5338 4.1561 4.1561 4.1561 4.1561 4.2539 4.2539 4.2539 4.2539 5.3196 5.3196 5.3196 5.3196 5.9926 5.9926 5.9926 5.9926 6.5341 6.5341 6.5341 6.5341 7.4644 7.4644 7.4644 7.4644 k = 0.0000 0.0000 0.5151 ( 8550 PWs) bands (ev): -3.3339 -3.3339 -3.2206 -3.2206 -0.9116 -0.9116 -0.8386 -0.8386 3.4616 3.4616 3.6050 3.6050 4.1139 4.1139 4.1774 4.1774 4.1955 4.1955 4.3248 4.3248 5.3173 5.3173 5.3311 5.3311 5.9882 5.9882 5.9914 5.9914 6.5229 6.5229 6.5478 6.5478 7.4544 7.4544 7.4705 7.4705 k = 0.0000 0.0000 0.4927 ( 8562 PWs) bands (ev): -3.3885 -3.3885 -3.1623 -3.1623 -0.9463 -0.9463 -0.8004 -0.8004 3.3890 3.3890 3.6739 3.6739 4.0356 4.0356 4.1664 4.1664 4.1978 4.1978 4.3878 4.3878 5.3218 5.3218 5.3541 5.3541 5.9774 5.9774 5.9850 5.9850 6.5156 6.5156 6.5622 6.5622 7.4407 7.4407 7.4737 7.4737 k = 0.0000 0.0000 0.4703 ( 8562 PWs) bands (ev): -3.4415 -3.4415 -3.1031 -3.1031 -0.9796 -0.9796 -0.7611 -0.7611 3.3162 3.3162 3.7351 3.7351 3.9461 3.9461 4.1535 4.1535 4.2164 4.2164 4.4374 4.4374 5.3305 5.3305 5.3901 5.3901 5.9600 5.9600 5.9742 5.9742 6.5131 6.5131 6.5757 6.5757 7.4242 7.4242 7.4761 7.4761 k = 0.0000 0.0000 0.4479 ( 8554 PWs) bands (ev): -3.4928 -3.4928 -3.0431 -3.0431 -1.0115 -1.0115 -0.7209 -0.7209 3.2437 3.2437 3.7552 3.7552 3.8901 3.8901 4.1458 4.1458 4.2362 4.2362 4.4721 4.4721 5.3412 5.3412 5.4390 5.4390 5.9356 5.9356 5.9598 5.9598 6.5163 6.5163 6.5865 6.5865 7.4062 7.4062 7.4803 7.4803 k = 0.0000 0.0000 0.4255 ( 8550 PWs) bands (ev): -3.5424 -3.5424 -2.9826 -2.9826 -1.0420 -1.0420 -0.6798 -0.6798 3.1716 3.1716 3.6827 3.6827 3.9224 3.9224 4.1415 4.1415 4.2572 4.2572 4.4927 4.4927 5.3519 5.3519 5.4993 5.4993 5.9045 5.9045 5.9424 5.9424 6.5254 6.5254 6.5932 6.5932 7.3884 7.3884 7.4895 7.4895 k = 0.0000 0.0000 0.4031 ( 8542 PWs) bands (ev): -3.5899 -3.5899 -2.9219 -2.9219 -1.0711 -1.0711 -0.6381 -0.6381 3.1002 3.1002 3.5790 3.5790 3.9836 3.9836 4.1399 4.1399 4.2793 4.2793 4.5012 4.5012 5.3615 5.3615 5.5677 5.5677 5.8669 5.8669 5.9228 5.9228 6.5400 6.5400 6.5955 6.5955 7.3726 7.3726 7.5064 7.5064 k = 0.0000 0.0000 0.3807 ( 8526 PWs) bands (ev): -3.6355 -3.6355 -2.8612 -2.8612 -1.0987 -1.0987 -0.5959 -0.5959 3.0297 3.0297 3.4698 3.4698 4.0490 4.0490 4.1410 4.1410 4.3025 4.3025 4.5001 4.5001 5.3688 5.3688 5.6406 5.6406 5.8233 5.8233 5.9016 5.9016 6.5593 6.5593 6.5938 6.5938 7.3606 7.3606 7.5328 7.5328 k = 0.0000 0.0000 0.3583 ( 8531 PWs) bands (ev): -3.6790 -3.6790 -2.8008 -2.8008 -1.1247 -1.1247 -0.5533 -0.5533 2.9603 2.9603 3.3599 3.3599 4.1138 4.1138 4.1457 4.1457 4.3267 4.3267 4.4918 4.4918 5.3735 5.3735 5.7138 5.7138 5.7746 5.7746 5.8796 5.8796 6.5815 6.5815 6.5903 6.5903 7.3547 7.3547 7.5691 7.5691 k = 0.0000 0.0000 0.3359 ( 8541 PWs) bands (ev): -3.7202 -3.7202 -2.7410 -2.7410 -1.1492 -1.1492 -0.5105 -0.5105 2.8924 2.8924 3.2512 3.2512 4.1476 4.1476 4.1829 4.1829 4.3517 4.3517 4.4784 4.4784 5.3754 5.3754 5.7215 5.7215 5.7819 5.7819 5.8590 5.8590 6.5865 6.5865 6.6059 6.6059 7.3571 7.3571 7.6145 7.6145 k = 0.0000 0.0000 0.3135 ( 8543 PWs) bands (ev): -3.7591 -3.7591 -2.6821 -2.6821 -1.1721 -1.1721 -0.4678 -0.4678 2.8261 2.8261 3.1449 3.1449 4.1568 4.1568 4.2454 4.2454 4.3771 4.3771 4.4618 4.4618 5.3744 5.3744 5.6652 5.6652 5.8174 5.8174 5.8636 5.8636 6.5879 6.5879 6.6281 6.6281 7.3698 7.3698 7.6671 7.6671 k = 0.0000 0.0000 0.2911 ( 8543 PWs) bands (ev): -3.7957 -3.7957 -2.6245 -2.6245 -1.1935 -1.1935 -0.4254 -0.4254 2.7618 2.7618 3.0418 3.0418 4.1674 4.1674 4.3059 4.3059 4.4018 4.4018 4.4454 4.4454 5.3709 5.3709 5.6064 5.6064 5.8010 5.8010 5.9104 5.9104 6.5969 6.5969 6.6470 6.6470 7.3947 7.3947 7.7196 7.7196 k = 0.0000 0.0000 0.2687 ( 8537 PWs) bands (ev): -3.8298 -3.8298 -2.5686 -2.5686 -1.2132 -1.2132 -0.3837 -0.3837 2.6998 2.6998 2.9426 2.9426 4.1800 4.1800 4.3596 4.3596 4.4126 4.4126 4.4463 4.4463 5.3651 5.3651 5.5462 5.5462 5.7783 5.7783 5.9514 5.9514 6.6161 6.6161 6.6610 6.6610 7.4325 7.4325 7.7236 7.7236 k = 0.0000 0.0000 0.2463 ( 8537 PWs) bands (ev): -3.8615 -3.8615 -2.5147 -2.5147 -1.2313 -1.2313 -0.3429 -0.3429 2.6404 2.6404 2.8482 2.8482 4.1947 4.1947 4.3800 4.3800 4.4241 4.4241 4.4769 4.4769 5.3575 5.3575 5.4854 5.4854 5.7553 5.7553 5.9805 5.9805 6.6449 6.6449 6.6706 6.6706 7.4831 7.4831 7.6910 7.6910 k = 0.0000 0.0000 0.2240 ( 8549 PWs) bands (ev): -3.8905 -3.8905 -2.4633 -2.4633 -1.2477 -1.2477 -0.3035 -0.3035 2.5840 2.5840 2.7592 2.7592 4.2112 4.2112 4.3631 4.3631 4.4575 4.4575 4.5199 4.5199 5.3484 5.3484 5.4248 5.4248 5.7327 5.7327 5.9984 5.9984 6.6654 6.6654 6.6928 6.6928 7.5449 7.5449 7.6575 7.6575 k = 0.0000 0.0000 0.2016 ( 8549 PWs) bands (ev): -3.9170 -3.9170 -2.4150 -2.4150 -1.2626 -1.2626 -0.2657 -0.2657 2.5310 2.5310 2.6761 2.6761 4.2293 4.2293 4.3417 4.3417 4.4865 4.4865 4.5688 4.5688 5.3380 5.3380 5.3654 5.3654 5.7111 5.7111 6.0074 6.0074 6.6650 6.6650 6.7381 6.7381 7.6135 7.6135 7.6287 7.6287 k = 0.0000 0.0000 0.1792 ( 8545 PWs) bands (ev): -3.9408 -3.9408 -2.3700 -2.3700 -1.2758 -1.2758 -0.2301 -0.2301 2.4818 2.4818 2.5997 2.5997 4.2487 4.2487 4.3203 4.3203 4.5115 4.5115 4.6183 4.6183 5.3077 5.3077 5.3271 5.3271 5.6907 5.6907 6.0102 6.0102 6.6594 6.6594 6.7888 6.7888 7.5968 7.5968 7.6947 7.6947 k = 0.0000 0.0000 0.1568 ( 8545 PWs) bands (ev): -3.9619 -3.9619 -2.3289 -2.3289 -1.2873 -1.2873 -0.1971 -0.1971 2.4368 2.4368 2.5306 2.5306 4.2690 4.2690 4.2999 4.2999 4.5339 4.5339 4.6658 4.6658 5.2530 5.2530 5.3154 5.3154 5.6718 5.6718 6.0094 6.0094 6.6513 6.6513 6.8404 6.8404 7.5717 7.5717 7.7759 7.7759 k = 0.0000 0.0000 0.1344 ( 8545 PWs) bands (ev): -3.9802 -3.9802 -2.2922 -2.2922 -1.2973 -1.2973 -0.1672 -0.1672 2.3965 2.3965 2.4692 2.4692 4.2810 4.2810 4.2899 4.2899 4.5538 4.5538 4.7099 4.7099 5.2021 5.2021 5.3036 5.3036 5.6548 5.6548 6.0065 6.0065 6.6419 6.6419 6.8897 6.8897 7.5497 7.5497 7.8573 7.8573 k = 0.0000 0.0000 0.1120 ( 8537 PWs) bands (ev): -3.9958 -3.9958 -2.2603 -2.2603 -1.3056 -1.3056 -0.1408 -0.1408 2.3614 2.3614 2.4163 2.4163 4.2644 4.2644 4.3102 4.3102 4.5712 4.5712 4.7496 4.7496 5.1558 5.1558 5.2919 5.2919 5.6397 5.6397 6.0029 6.0029 6.6323 6.6323 6.9347 6.9347 7.5310 7.5310 7.9343 7.9343 k = 0.0000 0.0000 0.0896 ( 8537 PWs) bands (ev): -4.0086 -4.0086 -2.2335 -2.2335 -1.3124 -1.3124 -0.1184 -0.1184 2.3319 2.3319 2.3722 2.3722 4.2503 4.2503 4.3294 4.3294 4.5858 4.5858 4.7839 4.7839 5.1156 5.1156 5.2810 5.2810 5.6270 5.6270 5.9993 5.9993 6.6234 6.6234 6.9735 6.9735 7.5156 7.5156 7.9967 7.9967 k = 0.0000 0.0000 0.0672 ( 8531 PWs) bands (ev): -4.0186 -4.0186 -2.2123 -2.2123 -1.3176 -1.3176 -0.1006 -0.1006 2.3085 2.3085 2.3374 2.3374 4.2390 4.2390 4.3462 4.3462 4.5976 4.5976 4.8118 4.8118 5.0825 5.0825 5.2713 5.2713 5.6169 5.6169 5.9962 5.9962 6.6157 6.6157 7.0049 7.0049 7.5037 7.5037 8.0290 8.0290 k = 0.0000 0.0000 0.0448 ( 8551 PWs) bands (ev): -4.0257 -4.0257 -2.1970 -2.1970 -1.3213 -1.3213 -0.0875 -0.0875 2.2915 2.2915 2.3123 2.3123 4.2307 4.2307 4.3595 4.3595 4.6062 4.6062 4.8323 4.8323 5.0580 5.0580 5.2636 5.2636 5.6094 5.6094 5.9938 5.9938 6.6099 6.6099 7.0278 7.0278 7.4951 7.4951 8.0437 8.0437 k = 0.0000 0.0000 0.0224 ( 8559 PWs) bands (ev): -4.0300 -4.0300 -2.1877 -2.1877 -1.3235 -1.3235 -0.0795 -0.0795 2.2812 2.2812 2.2971 2.2971 4.2256 4.2256 4.3680 4.3680 4.6114 4.6114 4.8447 4.8447 5.0430 5.0430 5.2586 5.2586 5.6049 5.6049 5.9924 5.9924 6.6062 6.6062 7.0419 7.0419 7.4900 7.4900 8.0513 8.0513 k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -4.0314 -4.0314 -2.1845 -2.1845 -1.3243 -1.3243 -0.0769 -0.0769 2.2778 2.2778 2.2920 2.2920 4.2240 4.2240 4.3710 4.3710 4.6131 4.6131 4.8489 4.8489 5.0380 5.0380 5.2569 5.2569 5.6034 5.6034 5.9919 5.9919 6.6050 6.6050 7.0466 7.0466 7.4883 7.4883 8.0537 8.0537 k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -4.0314 -4.0314 -2.1845 -2.1845 -1.3243 -1.3243 -0.0769 -0.0769 2.2778 2.2778 2.2920 2.2920 4.2240 4.2240 4.3710 4.3710 4.6131 4.6131 4.8489 4.8489 5.0380 5.0380 5.2569 5.2569 5.6034 5.6034 5.9919 5.9919 6.6050 6.6050 7.0466 7.0466 7.4883 7.4883 8.0537 8.0537 k =-0.0217 0.0072-0.0000 ( 8559 PWs) bands (ev): -4.0306 -4.0306 -2.1858 -2.1858 -1.3252 -1.3252 -0.0751 -0.0751 2.2497 2.2497 2.3227 2.3227 4.2225 4.2225 4.3686 4.3686 4.6103 4.6103 4.8480 4.8480 5.0380 5.0380 5.2558 5.2558 5.6085 5.6085 5.9910 5.9910 6.5941 6.5941 7.0588 7.0588 7.4860 7.4860 8.0627 8.0627 k =-0.0435 0.0144-0.0000 ( 8561 PWs) bands (ev): -4.0281 -4.0281 -2.1897 -2.1897 -1.3280 -1.3280 -0.0698 -0.0698 2.2187 2.2187 2.3616 2.3616 4.2182 4.2182 4.3614 4.3614 4.6018 4.6018 4.8451 4.8451 5.0380 5.0380 5.2521 5.2521 5.6236 5.6236 5.9888 5.9888 6.5642 6.5642 7.0926 7.0926 7.4800 7.4800 8.0719 8.0719 k =-0.0652 0.0216-0.0000 ( 8559 PWs) bands (ev): -4.0240 -4.0240 -2.1962 -2.1962 -1.3325 -1.3325 -0.0610 -0.0610 2.1910 2.1910 2.4021 2.4021 4.2116 4.2116 4.3500 4.3500 4.5883 4.5883 4.8404 4.8404 5.0376 5.0376 5.2453 5.2453 5.6483 5.6483 5.9859 5.9859 6.5217 6.5217 7.1421 7.1421 7.4727 7.4727 8.0133 8.0133 k =-0.0870 0.0288-0.0000 ( 8559 PWs) bands (ev): -4.0183 -4.0183 -2.2050 -2.2050 -1.3387 -1.3387 -0.0491 -0.0491 2.1672 2.1672 2.4434 2.4434 4.2034 4.2034 4.3348 4.3348 4.5705 4.5705 4.8336 4.8336 5.0366 5.0366 5.2343 5.2343 5.6820 5.6820 5.9830 5.9830 6.4721 6.4721 7.2018 7.2018 7.4666 7.4666 7.9367 7.9367 k =-0.1087 0.0360-0.0000 ( 8551 PWs) bands (ev): -4.0110 -4.0110 -2.2162 -2.2162 -1.3463 -1.3463 -0.0343 -0.0343 2.1474 2.1474 2.4846 2.4846 4.1945 4.1945 4.3165 4.3165 4.5491 4.5491 4.8250 4.8250 5.0346 5.0346 5.2182 5.2182 5.7240 5.7240 5.9807 5.9807 6.4199 6.4199 7.2678 7.2678 7.4649 7.4649 7.8580 7.8580 k =-0.1304 0.0432-0.0000 ( 8555 PWs) bands (ev): -4.0024 -4.0024 -2.2296 -2.2296 -1.3550 -1.3550 -0.0169 -0.0169 2.1320 2.1320 2.5247 2.5247 4.1860 4.1860 4.2960 4.2960 4.5250 4.5250 4.8144 4.8144 5.0311 5.0311 5.1965 5.1965 5.7736 5.7736 5.9780 5.9780 6.3695 6.3695 7.3349 7.3349 7.4719 7.4719 7.7806 7.7806 k =-0.1522 0.0504-0.0000 ( 8553 PWs) bands (ev): -3.9924 -3.9924 -2.2448 -2.2448 -1.3648 -1.3648 0.0027 0.0027 2.1209 2.1209 2.5628 2.5628 4.1788 4.1788 4.2738 4.2738 4.4990 4.4990 4.8019 4.8019 5.0259 5.0259 5.1692 5.1692 5.8298 5.8298 5.9724 5.9724 6.3255 6.3255 7.3922 7.3922 7.4975 7.4975 7.7066 7.7066 k =-0.1739 0.0576-0.0000 ( 8549 PWs) bands (ev): -3.9813 -3.9813 -2.2618 -2.2618 -1.3752 -1.3752 0.0242 0.0242 2.1143 2.1143 2.5979 2.5979 4.1741 4.1741 4.2507 4.2507 4.4719 4.4719 4.7879 4.7879 5.0188 5.0188 5.1370 5.1370 5.8918 5.8918 5.9602 5.9602 6.2935 6.2935 7.4267 7.4267 7.5498 7.5498 7.6415 7.6415 k =-0.1957 0.0648-0.0000 ( 8537 PWs) bands (ev): -3.9691 -3.9691 -2.2803 -2.2803 -1.3862 -1.3862 0.0470 0.0470 2.1121 2.1121 2.6291 2.6291 4.1726 4.1726 4.2272 4.2272 4.4442 4.4442 4.7724 4.7724 5.0092 5.0092 5.1011 5.1011 5.9323 5.9323 5.9637 5.9637 6.2783 6.2783 7.4457 7.4457 7.5560 7.5560 7.6504 7.6504 k =-0.2174 0.0720-0.0000 ( 8533 PWs) bands (ev): -3.9560 -3.9560 -2.2999 -2.2999 -1.3974 -1.3974 0.0708 0.0708 2.1142 2.1142 2.6554 2.6554 4.1751 4.1751 4.2039 4.2039 4.4165 4.4165 4.7557 4.7557 4.9961 4.9961 5.0638 5.0638 5.8989 5.8989 6.0345 6.0345 6.2809 6.2809 7.4504 7.4504 7.5135 7.5135 7.7340 7.7340 k =-0.2391 0.0792-0.0000 ( 8555 PWs) bands (ev): -3.9422 -3.9422 -2.3203 -2.3203 -1.4086 -1.4086 0.0951 0.0951 2.1206 2.1206 2.6762 2.6762 4.1796 4.1796 4.1835 4.1835 4.3893 4.3893 4.7381 4.7381 4.9763 4.9763 5.0295 5.0295 5.8551 5.8551 6.1115 6.1115 6.2981 6.2981 7.4170 7.4170 7.5102 7.5102 7.8255 7.8255 k =-0.2609 0.0864-0.0000 ( 8551 PWs) bands (ev): -3.9280 -3.9280 -2.3412 -2.3412 -1.4196 -1.4196 0.1195 0.1195 2.1310 2.1310 2.6910 2.6910 4.1588 4.1588 4.1940 4.1940 4.3631 4.3631 4.7199 4.7199 4.9454 4.9454 5.0040 5.0040 5.8070 5.8070 6.1924 6.1924 6.3258 6.3258 7.3675 7.3675 7.5286 7.5286 7.9102 7.9102 k =-0.2826 0.0936-0.0000 ( 8559 PWs) bands (ev): -3.9136 -3.9136 -2.3622 -2.3622 -1.4303 -1.4303 0.1436 0.1436 2.1451 2.1451 2.6995 2.6995 4.1381 4.1381 4.2101 4.2101 4.3381 4.3381 4.7014 4.7014 4.9058 4.9058 4.9862 4.9862 5.7581 5.7581 6.2764 6.2764 6.3610 6.3610 7.3190 7.3190 7.5519 7.5519 7.9459 7.9459 k =-0.3043 0.1008-0.0000 ( 8553 PWs) bands (ev): -3.8993 -3.8993 -2.3830 -2.3830 -1.4404 -1.4404 0.1668 0.1668 2.1627 2.1627 2.7019 2.7019 4.1187 4.1187 4.2304 4.2304 4.3148 4.3148 4.6831 4.6831 4.8627 4.8627 4.9717 4.9717 5.7109 5.7109 6.3605 6.3605 6.4036 6.4036 7.2742 7.2742 7.5767 7.5767 7.9045 7.9045 k =-0.3261 0.1080-0.0000 ( 8541 PWs) bands (ev): -3.8853 -3.8853 -2.4031 -2.4031 -1.4498 -1.4498 0.1889 0.1889 2.1833 2.1833 2.6983 2.6983 4.1010 4.1010 4.2539 4.2539 4.2938 4.2938 4.6652 4.6652 4.8190 4.8190 4.9589 4.9589 5.6671 5.6671 6.4272 6.4272 6.4685 6.4685 7.2340 7.2340 7.6009 7.6009 7.8418 7.8418 k =-0.3478 0.1152-0.0000 ( 8543 PWs) bands (ev): -3.8720 -3.8720 -2.4221 -2.4221 -1.4584 -1.4584 0.2094 0.2094 2.2065 2.2065 2.6894 2.6894 4.0850 4.0850 4.2697 4.2697 4.2855 4.2855 4.6483 4.6483 4.7757 4.7757 4.9472 4.9472 5.6276 5.6276 6.4731 6.4731 6.5575 6.5575 7.1985 7.1985 7.6219 7.6219 7.7805 7.7805 k =-0.3696 0.1224-0.0000 ( 8540 PWs) bands (ev): -3.8595 -3.8595 -2.4396 -2.4396 -1.4661 -1.4661 0.2280 0.2280 2.2317 2.2317 2.6760 2.6760 4.0709 4.0709 4.2551 4.2551 4.3119 4.3119 4.6326 4.6326 4.7337 4.7337 4.9367 4.9367 5.5933 5.5933 6.5143 6.5143 6.6522 6.6522 7.1678 7.1678 7.6321 7.6321 7.7321 7.7321 k =-0.3913 0.1296-0.0000 ( 8530 PWs) bands (ev): -3.8484 -3.8484 -2.4553 -2.4553 -1.4727 -1.4727 0.2444 0.2444 2.2580 2.2580 2.6590 2.6590 4.0588 4.0588 4.2405 4.2405 4.3422 4.3422 4.6185 4.6185 4.6932 4.6932 4.9274 4.9274 5.5644 5.5644 6.5525 6.5525 6.7493 6.7493 7.1420 7.1420 7.6152 7.6152 7.7139 7.7139 k =-0.4130 0.1368-0.0000 ( 8520 PWs) bands (ev): -3.8388 -3.8388 -2.4687 -2.4687 -1.4783 -1.4783 0.2582 0.2582 2.2845 2.2845 2.6397 2.6397 4.0488 4.0488 4.2283 4.2283 4.3734 4.3734 4.6061 4.6061 4.6546 4.6546 4.9196 4.9196 5.5410 5.5410 6.5866 6.5866 6.8472 6.8472 7.1211 7.1211 7.5773 7.5773 7.7195 7.7195 k =-0.4348 0.1440-0.0000 ( 8518 PWs) bands (ev): -3.8310 -3.8310 -2.4795 -2.4795 -1.4826 -1.4826 0.2692 0.2692 2.3097 2.3097 2.6199 2.6199 4.0409 4.0409 4.2186 4.2186 4.4051 4.4051 4.5947 4.5947 4.6190 4.6190 4.9133 4.9133 5.5231 5.5231 6.6154 6.6154 6.9443 6.9443 7.1053 7.1053 7.5365 7.5365 7.6902 7.6902 k =-0.4565 0.1512-0.0000 ( 8514 PWs) bands (ev): -3.8253 -3.8253 -2.4874 -2.4874 -1.4858 -1.4858 0.2772 0.2772 2.3313 2.3313 2.6020 2.6020 4.0353 4.0353 4.2117 4.2117 4.4366 4.4366 4.5758 4.5758 4.5956 4.5956 4.9087 4.9087 5.5106 5.5106 6.6374 6.6374 7.0352 7.0352 7.0962 7.0962 7.4944 7.4944 7.6067 7.6067 k =-0.4783 0.1584-0.0000 ( 8514 PWs) bands (ev): -3.8217 -3.8217 -2.4922 -2.4922 -1.4877 -1.4877 0.2820 0.2820 2.3466 2.3466 2.5889 2.5889 4.0319 4.0319 4.2075 4.2075 4.4665 4.4665 4.5464 4.5464 4.5886 4.5886 4.9060 4.9060 5.5032 5.5032 6.6512 6.6512 7.0790 7.0790 7.1252 7.1252 7.4458 7.4458 7.5547 7.5547 k =-0.5000 0.1656-0.0000 ( 8508 PWs) bands (ev): -3.8206 -3.8206 -2.4939 -2.4939 -1.4883 -1.4883 0.2837 0.2837 2.3521 2.3521 2.5840 2.5840 4.0308 4.0308 4.2061 4.2061 4.4845 4.4845 4.5281 4.5281 4.5868 4.5868 4.9050 4.9050 5.5007 5.5007 6.6559 6.6559 7.0794 7.0794 7.1592 7.1592 7.4173 7.4173 7.5394 7.5394 k =-0.5000 0.1656-0.0000 ( 8508 PWs) bands (ev): -3.8206 -3.8206 -2.4939 -2.4939 -1.4883 -1.4883 0.2837 0.2837 2.3521 2.3521 2.5840 2.5840 4.0308 4.0308 4.2061 4.2061 4.4845 4.4845 4.5281 4.5281 4.5868 4.5868 4.9050 4.9050 5.5007 5.5007 6.6559 6.6559 7.0794 7.0794 7.1592 7.1592 7.4173 7.4173 7.5394 7.5394 k =-0.4928 0.1873-0.0000 ( 8514 PWs) bands (ev): -3.8197 -3.8197 -2.4937 -2.4937 -1.4895 -1.4895 0.2837 0.2837 2.3538 2.3538 2.5855 2.5855 4.0320 4.0320 4.2044 4.2044 4.4882 4.4882 4.5261 4.5261 4.5878 4.5878 4.8959 4.8959 5.5082 5.5082 6.6579 6.6579 7.0013 7.0013 7.2355 7.2355 7.4153 7.4153 7.5387 7.5387 k =-0.4856 0.2089-0.0000 ( 8514 PWs) bands (ev): -3.8171 -3.8171 -2.4930 -2.4930 -1.4930 -1.4930 0.2837 0.2837 2.3590 2.3590 2.5899 2.5899 4.0357 4.0357 4.1999 4.1999 4.4983 4.4983 4.5210 4.5210 4.5911 4.5911 4.8699 4.8699 5.5292 5.5292 6.6637 6.6637 6.8938 6.8938 7.3341 7.3341 7.4122 7.4122 7.5381 7.5381 k =-0.4785 0.2306-0.0000 ( 8510 PWs) bands (ev): -3.8128 -3.8128 -2.4920 -2.4920 -1.4988 -1.4988 0.2838 0.2838 2.3676 2.3676 2.5973 2.5973 4.0417 4.0417 4.1933 4.1933 4.5034 4.5034 4.5228 4.5228 4.5968 4.5968 4.8305 4.8305 5.5605 5.5605 6.6710 6.6710 6.7873 6.7873 7.3737 7.3737 7.4584 7.4584 7.5410 7.5410 k =-0.4713 0.2523-0.0000 ( 8512 PWs) bands (ev): -3.8067 -3.8067 -2.4905 -2.4905 -1.5069 -1.5069 0.2840 0.2840 2.3795 2.3795 2.6075 2.6075 4.0501 4.0501 4.1858 4.1858 4.4899 4.4899 4.5436 4.5436 4.6048 4.6048 4.7815 4.7815 5.5985 5.5985 6.6488 6.6488 6.7152 6.7152 7.3535 7.3535 7.5389 7.5389 7.5615 7.5615 k =-0.4641 0.2740-0.0000 ( 8504 PWs) bands (ev): -3.7991 -3.7991 -2.4886 -2.4886 -1.5170 -1.5170 0.2841 0.2841 2.3947 2.3947 2.6204 2.6204 4.0606 4.0606 4.1785 4.1785 4.4691 4.4691 4.5708 4.5708 4.6151 4.6151 4.7265 4.7265 5.6403 5.6403 6.5531 6.5531 6.7221 6.7221 7.3220 7.3220 7.5587 7.5587 7.6450 7.6450 k =-0.4569 0.2957-0.0000 ( 8502 PWs) bands (ev): -3.7898 -3.7898 -2.4863 -2.4863 -1.5291 -1.5291 0.2843 0.2843 2.4131 2.4131 2.6361 2.6361 4.0730 4.0730 4.1720 4.1720 4.4420 4.4420 4.6014 4.6014 4.6274 4.6274 4.6691 4.6691 5.6838 5.6838 6.4476 6.4476 6.7447 6.7447 7.2852 7.2852 7.5778 7.5778 7.7219 7.7219 k =-0.4497 0.3174-0.0000 ( 8500 PWs) bands (ev): -3.7790 -3.7790 -2.4837 -2.4837 -1.5431 -1.5431 0.2844 0.2844 2.4347 2.4347 2.6542 2.6542 4.0873 4.0873 4.1669 4.1669 4.4078 4.4078 4.6079 4.6079 4.6368 4.6368 4.6433 4.6433 5.7274 5.7274 6.3426 6.3426 6.7730 6.7730 7.2460 7.2460 7.6011 7.6011 7.7781 7.7781 k =-0.4426 0.3390-0.0000 ( 8496 PWs) bands (ev): -3.7667 -3.7667 -2.4807 -2.4807 -1.5588 -1.5588 0.2845 0.2845 2.4592 2.4592 2.6748 2.6748 4.1030 4.1030 4.1638 4.1638 4.3652 4.3652 4.5539 4.5539 4.6592 4.6592 4.6718 4.6718 5.7704 5.7704 6.2392 6.2392 6.8058 6.8058 7.2064 7.2064 7.6282 7.6282 7.8161 7.8161 k =-0.4354 0.3607-0.0000 ( 8512 PWs) bands (ev): -3.7531 -3.7531 -2.4773 -2.4773 -1.5760 -1.5760 0.2846 0.2846 2.4867 2.4867 2.6976 2.6976 4.1198 4.1198 4.1628 4.1628 4.3134 4.3134 4.5036 4.5036 4.6771 4.6771 4.7091 4.7091 5.8122 5.8122 6.1382 6.1382 6.8423 6.8423 7.1679 7.1679 7.6584 7.6584 7.8480 7.8480 k =-0.4282 0.3824-0.0000 ( 8524 PWs) bands (ev): -3.7382 -3.7382 -2.4736 -2.4736 -1.5946 -1.5946 0.2846 0.2846 2.5169 2.5169 2.7224 2.7224 4.1370 4.1370 4.1641 4.1641 4.2533 4.2533 4.4586 4.4586 4.6965 4.6965 4.7478 4.7478 5.8522 5.8522 6.0400 6.0400 6.8821 6.8821 7.1319 7.1319 7.6910 7.6910 7.8790 7.8790 k =-0.4210 0.4041-0.0000 ( 8530 PWs) bands (ev): -3.7221 -3.7221 -2.4696 -2.4696 -1.6142 -1.6142 0.2845 0.2845 2.5496 2.5496 2.7490 2.7490 4.1494 4.1494 4.1677 4.1677 4.1918 4.1918 4.4180 4.4180 4.7169 4.7169 4.7875 4.7875 5.8885 5.8885 5.9468 5.9468 6.9246 6.9246 7.0996 7.0996 7.7244 7.7244 7.9088 7.9088 k =-0.4138 0.4258-0.0000 ( 8524 PWs) bands (ev): -3.7049 -3.7049 -2.4652 -2.4652 -1.6348 -1.6348 0.2843 0.2843 2.5848 2.5848 2.7771 2.7771 4.1047 4.1047 4.1732 4.1732 4.1834 4.1834 4.3808 4.3808 4.7382 4.7382 4.8277 4.8277 5.8474 5.8474 5.9323 5.9323 6.9685 6.9685 7.0725 7.0725 7.7569 7.7569 7.9317 7.9317 k =-0.4067 0.4474-0.0000 ( 8528 PWs) bands (ev): -3.6868 -3.6868 -2.4607 -2.4607 -1.6561 -1.6561 0.2840 0.2840 2.6221 2.6221 2.8065 2.8065 4.0305 4.0305 4.1819 4.1819 4.2003 4.2003 4.3462 4.3462 4.7601 4.7601 4.8684 4.8684 5.7588 5.7588 5.9669 5.9669 7.0073 7.0073 7.0574 7.0574 7.7848 7.7848 7.9371 7.9371 k =-0.3995 0.4691-0.0000 ( 8526 PWs) bands (ev): -3.6679 -3.6679 -2.4558 -2.4558 -1.6779 -1.6779 0.2835 0.2835 2.6614 2.6614 2.8368 2.8368 3.9529 3.9529 4.1925 4.1925 4.2179 4.2179 4.3144 4.3144 4.7825 4.7825 4.9091 4.9091 5.6723 5.6723 6.0014 6.0014 7.0135 7.0135 7.0820 7.0820 7.8028 7.8028 7.9234 7.9234 k =-0.3923 0.4908-0.0000 ( 8526 PWs) bands (ev): -3.6483 -3.6483 -2.4507 -2.4507 -1.7001 -1.7001 0.2828 0.2828 2.7025 2.7025 2.8675 2.8675 3.8743 3.8743 4.2051 4.2051 4.2310 4.2310 4.2886 4.2886 4.8051 4.8051 4.9498 4.9498 5.5887 5.5887 6.0351 6.0351 7.0034 7.0034 7.1300 7.1300 7.8039 7.8039 7.8981 7.8981 k =-0.3851 0.5125-0.0000 ( 8530 PWs) bands (ev): -3.6283 -3.6283 -2.4453 -2.4453 -1.7223 -1.7223 0.2819 0.2819 2.7451 2.7451 2.8982 2.8982 3.7961 3.7961 4.2188 4.2188 4.2271 4.2271 4.2813 4.2813 4.8279 4.8279 4.9901 4.9901 5.5085 5.5085 6.0678 6.0678 6.9956 6.9956 7.1827 7.1827 7.7840 7.7840 7.8660 7.8660 k =-0.3779 0.5342-0.0000 ( 8530 PWs) bands (ev): -3.6079 -3.6079 -2.4398 -2.4398 -1.7444 -1.7444 0.2807 0.2807 2.7888 2.7888 2.9282 2.9282 3.7193 3.7193 4.2027 4.2027 4.2363 4.2363 4.2927 4.2927 4.8508 4.8508 5.0300 5.0300 5.4316 5.4316 6.0998 6.0998 6.9926 6.9926 7.2374 7.2374 7.7472 7.7472 7.8274 7.8274 k =-0.3708 0.5558-0.0000 ( 8552 PWs) bands (ev): -3.5873 -3.5873 -2.4340 -2.4340 -1.7662 -1.7662 0.2792 0.2792 2.8335 2.8335 2.9565 2.9565 3.6453 3.6453 4.1752 4.1752 4.2535 4.2535 4.3087 4.3087 4.8737 4.8737 5.0692 5.0692 5.3581 5.3581 6.1310 6.1310 6.9947 6.9947 7.2931 7.2931 7.7005 7.7005 7.7827 7.7827 k =-0.3636 0.5775-0.0000 ( 8528 PWs) bands (ev): -3.5667 -3.5667 -2.4281 -2.4281 -1.7876 -1.7876 0.2775 0.2775 2.8786 2.8786 2.9817 2.9817 3.5760 3.5760 4.1472 4.1472 4.2718 4.2718 4.3252 4.3252 4.8968 4.8968 5.1076 5.1076 5.2882 5.2882 6.1615 6.1615 7.0020 7.0020 7.3484 7.3484 7.6495 7.6495 7.7343 7.7343 k =-0.3564 0.5992-0.0000 ( 8520 PWs) bands (ev): -3.5464 -3.5464 -2.4219 -2.4219 -1.8083 -1.8083 0.2754 0.2754 2.9234 2.9234 3.0021 3.0021 3.5137 3.5137 4.1196 4.1196 4.2908 4.2908 4.3409 4.3409 4.9199 4.9199 5.1448 5.1448 5.2222 5.2222 6.1911 6.1911 7.0142 7.0142 7.4000 7.4000 7.5993 7.5993 7.6853 7.6853 k =-0.3492 0.6209-0.0000 ( 8520 PWs) bands (ev): -3.5263 -3.5263 -2.4156 -2.4156 -1.8283 -1.8283 0.2730 0.2730 2.9655 2.9655 3.0165 3.0165 3.4618 3.4618 4.0927 4.0927 4.3101 4.3101 4.3555 4.3555 4.9431 4.9431 5.1573 5.1573 5.1836 5.1836 6.2199 6.2199 7.0310 7.0310 7.4358 7.4358 7.5614 7.5614 7.6394 7.6394 k =-0.3420 0.6426-0.0000 ( 8530 PWs) bands (ev): -3.5069 -3.5069 -2.4091 -2.4091 -1.8472 -1.8472 0.2702 0.2702 2.9917 2.9917 3.0342 3.0342 3.4243 3.4243 4.0667 4.0667 4.3294 4.3294 4.3688 4.3688 4.9660 4.9660 5.1003 5.1003 5.2175 5.2175 6.2475 6.2475 7.0520 7.0520 7.4271 7.4271 7.5510 7.5510 7.6118 7.6118 k =-0.3349 0.6642-0.0000 ( 8522 PWs) bands (ev): -3.4882 -3.4882 -2.4024 -2.4024 -1.8651 -1.8651 0.2670 0.2670 2.9835 2.9835 3.0707 3.0707 3.4039 3.4039 4.0417 4.0417 4.3482 4.3482 4.3806 4.3806 4.9865 4.9865 5.0485 5.0485 5.2513 5.2513 6.2739 6.2739 7.0766 7.0766 7.3838 7.3838 7.5241 7.5241 7.6376 7.6376 k =-0.3277 0.6859-0.0000 ( 8526 PWs) bands (ev): -3.4704 -3.4704 -2.3956 -2.3956 -1.8818 -1.8818 0.2634 0.2634 2.9546 2.9546 3.1127 3.1127 3.4001 3.4001 4.0177 4.0177 4.3662 4.3662 4.3911 4.3911 4.9798 4.9798 5.0277 5.0277 5.2839 5.2839 6.2985 6.2985 7.1040 7.1040 7.3317 7.3317 7.4848 7.4848 7.6873 7.6873 k =-0.3205 0.7076-0.0000 ( 8532 PWs) bands (ev): -3.4538 -3.4538 -2.3886 -2.3886 -1.8971 -1.8971 0.2593 0.2593 2.9139 2.9139 3.1545 3.1545 3.4091 3.4091 3.9949 3.9949 4.3829 4.3829 4.4005 4.4005 4.9375 4.9375 5.0465 5.0465 5.3150 5.3150 6.3212 6.3212 7.1333 7.1333 7.2787 7.2787 7.4459 7.4459 7.7402 7.7402 k =-0.3133 0.7293-0.0000 ( 8540 PWs) bands (ev): -3.4385 -3.4385 -2.3815 -2.3815 -1.9110 -1.9110 0.2549 0.2549 2.8667 2.8667 3.1949 3.1949 3.4266 3.4266 3.9733 3.9733 4.3976 4.3976 4.4094 4.4094 4.8940 4.8940 5.0702 5.0702 5.3447 5.3447 6.3417 6.3417 7.1604 7.1604 7.2300 7.2300 7.4099 7.4099 7.7909 7.7909 k =-0.3061 0.7510-0.0000 ( 8536 PWs) bands (ev): -3.4247 -3.4247 -2.3743 -2.3743 -1.9233 -1.9233 0.2500 0.2500 2.8169 2.8169 3.2332 3.2332 3.4491 3.4491 3.9532 3.9532 4.4086 4.4086 4.4195 4.4195 4.8534 4.8534 5.0947 5.0947 5.3729 5.3729 6.3596 6.3596 7.1556 7.1556 7.2154 7.2154 7.3780 7.3780 7.8360 7.8360 k =-0.2990 0.7726-0.0000 ( 8540 PWs) bands (ev): -3.4125 -3.4125 -2.3669 -2.3669 -1.9339 -1.9339 0.2446 0.2446 2.7669 2.7669 3.2688 3.2688 3.4738 3.4738 3.9348 3.9348 4.4160 4.4160 4.4307 4.4307 4.8163 4.8163 5.1192 5.1192 5.3996 5.3996 6.3746 6.3746 7.1117 7.1117 7.2405 7.2405 7.3518 7.3518 7.8722 7.8722 k =-0.2918 0.7943-0.0000 ( 8540 PWs) bands (ev): -3.4022 -3.4022 -2.3594 -2.3594 -1.9429 -1.9429 0.2388 0.2388 2.7184 2.7184 3.3012 3.3012 3.4989 3.4989 3.9187 3.9187 4.4215 4.4215 4.4413 4.4413 4.7827 4.7827 5.1432 5.1432 5.4249 5.4249 6.3866 6.3866 7.0642 7.0642 7.2644 7.2644 7.3370 7.3370 7.8964 7.8964 k =-0.2846 0.8160-0.0000 ( 8544 PWs) bands (ev): -3.3939 -3.3939 -2.3518 -2.3518 -1.9500 -1.9500 0.2326 0.2326 2.6726 2.6726 3.3300 3.3300 3.5224 3.5224 3.9055 3.9055 4.4262 4.4262 4.4503 4.4503 4.7527 4.7527 5.1665 5.1665 5.4489 5.4489 6.3955 6.3955 7.0177 7.0177 7.2695 7.2695 7.3463 7.3463 7.9065 7.9065 k =-0.2774 0.8377-0.0000 ( 8532 PWs) bands (ev): -3.3876 -3.3876 -2.3441 -2.3441 -1.9553 -1.9553 0.2259 0.2259 2.6303 2.6303 3.3547 3.3547 3.5425 3.5425 3.8965 3.8965 4.4304 4.4304 4.4575 4.4575 4.7264 4.7264 5.1886 5.1886 5.4718 5.4718 6.4014 6.4014 6.9731 6.9731 7.2596 7.2596 7.3749 7.3749 7.9027 7.9027 k =-0.2774 0.8377-0.0000 ( 8532 PWs) bands (ev): -3.3876 -3.3876 -2.3441 -2.3441 -1.9553 -1.9553 0.2259 0.2259 2.6303 2.6303 3.3547 3.3547 3.5425 3.5425 3.8965 3.8965 4.4304 4.4304 4.4575 4.4575 4.7264 4.7264 5.1886 5.1886 5.4718 5.4718 6.4014 6.4014 6.9731 6.9731 7.2596 7.2596 7.3749 7.3749 7.9027 7.9027 k =-0.2774 0.8377 0.0224 ( 8528 PWs) bands (ev): -3.3872 -3.3872 -2.3513 -2.3513 -1.9471 -1.9471 0.2237 0.2237 2.6327 2.6327 3.3554 3.3554 3.5436 3.5436 3.8969 3.8969 4.4283 4.4283 4.4582 4.4582 4.7260 4.7260 5.1850 5.1850 5.4729 5.4729 6.4020 6.4020 6.9735 6.9735 7.2545 7.2545 7.3759 7.3759 7.9030 7.9030 k =-0.2774 0.8377 0.0448 ( 8538 PWs) bands (ev): -3.3860 -3.3860 -2.3712 -2.3712 -1.9241 -1.9241 0.2171 0.2171 2.6397 2.6397 3.3577 3.3577 3.5469 3.5469 3.8982 3.8982 4.4224 4.4224 4.4598 4.4598 4.7246 4.7246 5.1743 5.1743 5.4760 5.4760 6.4037 6.4037 6.9745 6.9745 7.2391 7.2391 7.3793 7.3793 7.9011 7.9011 k =-0.2774 0.8377 0.0672 ( 8536 PWs) bands (ev): -3.3839 -3.3839 -2.4004 -2.4004 -1.8899 -1.8899 0.2062 0.2062 2.6513 2.6513 3.3615 3.3615 3.5522 3.5522 3.9004 3.9004 4.4142 4.4142 4.4611 4.4611 4.7224 4.7224 5.1568 5.1568 5.4810 5.4810 6.4066 6.4066 6.9753 6.9753 7.2138 7.2138 7.3858 7.3858 7.8890 7.8890 k =-0.2774 0.8377 0.0896 ( 8532 PWs) bands (ev): -3.3810 -3.3810 -2.4353 -2.4353 -1.8478 -1.8478 0.1911 0.1911 2.6675 2.6675 3.3667 3.3667 3.5593 3.5593 3.9037 3.9037 4.4042 4.4042 4.4615 4.4615 4.7194 4.7194 5.1328 5.1328 5.4877 5.4877 6.4103 6.4103 6.9750 6.9750 7.1789 7.1789 7.3966 7.3966 7.8608 7.8608 k =-0.2774 0.8377 0.1120 ( 8526 PWs) bands (ev): -3.3772 -3.3772 -2.4737 -2.4737 -1.8003 -1.8003 0.1720 0.1720 2.6880 2.6880 3.3734 3.3734 3.5680 3.5680 3.9081 3.9081 4.3929 4.3929 4.4607 4.4607 4.7157 4.7157 5.1027 5.1027 5.4960 5.4960 6.4146 6.4146 6.9724 6.9724 7.1354 7.1354 7.4130 7.4130 7.8222 7.8222 k =-0.2774 0.8377 0.1344 ( 8524 PWs) bands (ev): -3.3726 -3.3726 -2.5139 -2.5139 -1.7491 -1.7491 0.1491 0.1491 2.7129 2.7129 3.3815 3.3815 3.5778 3.5778 3.9138 3.9138 4.3807 4.3807 4.4586 4.4586 4.7115 4.7115 5.0670 5.0670 5.5056 5.5056 6.4190 6.4190 6.9663 6.9663 7.0849 7.0849 7.4362 7.4362 7.7800 7.7800 k =-0.2774 0.8377 0.1568 ( 8525 PWs) bands (ev): -3.3672 -3.3672 -2.5548 -2.5548 -1.6952 -1.6952 0.1226 0.1226 2.7418 2.7418 3.3910 3.3910 3.5885 3.5885 3.9209 3.9209 4.3677 4.3677 4.4551 4.4551 4.7068 4.7068 5.0262 5.0262 5.5164 5.5164 6.4230 6.4230 6.9553 6.9553 7.0300 7.0300 7.4667 7.4667 7.7380 7.7380 k =-0.2774 0.8377 0.1792 ( 8518 PWs) bands (ev): -3.3608 -3.3608 -2.5959 -2.5959 -1.6392 -1.6392 0.0927 0.0927 2.7746 2.7746 3.4018 3.4018 3.5997 3.5997 3.9295 3.9295 4.3541 4.3541 4.4503 4.4503 4.7019 4.7019 4.9807 4.9807 5.5284 5.5284 6.4255 6.4255 6.9340 6.9340 6.9787 6.9787 7.5048 7.5048 7.6979 7.6979 k =-0.2774 0.8377 0.2016 ( 8515 PWs) bands (ev): -3.3536 -3.3536 -2.6367 -2.6367 -1.5818 -1.5818 0.0596 0.0596 2.8111 2.8111 3.4137 3.4137 3.6108 3.6108 3.9397 3.9397 4.3403 4.3403 4.4440 4.4440 4.6968 4.6968 4.9313 4.9313 5.5415 5.5415 6.4250 6.4250 6.8900 6.8900 6.9464 6.9464 7.5499 7.5499 7.6607 7.6607 k =-0.2774 0.8377 0.2240 ( 8522 PWs) bands (ev): -3.3454 -3.3454 -2.6769 -2.6769 -1.5232 -1.5232 0.0237 0.0237 2.8512 2.8512 3.4266 3.4266 3.6217 3.6217 3.9515 3.9515 4.3263 4.3263 4.4362 4.4362 4.6916 4.6916 4.8786 4.8786 5.5555 5.5555 6.4193 6.4193 6.8358 6.8358 6.9252 6.9252 7.5986 7.5986 7.6300 7.6300 k =-0.2774 0.8377 0.2463 ( 8524 PWs) bands (ev): -3.3364 -3.3364 -2.7163 -2.7163 -1.4638 -1.4638 -0.0150 -0.0150 2.8947 2.8947 3.4405 3.4405 3.6320 3.6320 3.9648 3.9648 4.3123 4.3123 4.4264 4.4264 4.6863 4.6863 4.8237 4.8237 5.5705 5.5705 6.4055 6.4055 6.7857 6.7857 6.9055 6.9055 7.5918 7.5918 7.6645 7.6645 k =-0.2774 0.8377 0.2687 ( 8526 PWs) bands (ev): -3.3264 -3.3264 -2.7548 -2.7548 -1.4036 -1.4036 -0.0560 -0.0560 2.9412 2.9412 3.4551 3.4551 3.6416 3.6416 3.9794 3.9794 4.2986 4.2986 4.4141 4.4141 4.6808 4.6808 4.7680 4.7680 5.5864 5.5864 6.3809 6.3809 6.7460 6.7460 6.8856 6.8856 7.5655 7.5655 7.7278 7.7278 k =-0.2774 0.8377 0.2911 ( 8522 PWs) bands (ev): -3.3154 -3.3154 -2.7923 -2.7923 -1.3430 -1.3430 -0.0993 -0.0993 2.9907 2.9907 3.4701 3.4701 3.6504 3.6504 3.9951 3.9951 4.2851 4.2851 4.3983 4.3983 4.6749 4.6749 4.7133 4.7133 5.6030 5.6030 6.3444 6.3444 6.7190 6.7190 6.8659 6.8659 7.5429 7.5429 7.7966 7.7966 k =-0.2774 0.8377 0.3135 ( 8520 PWs) bands (ev): -3.3035 -3.3035 -2.8287 -2.8287 -1.2820 -1.2820 -0.1447 -0.1447 3.0429 3.0429 3.4853 3.4853 3.6584 3.6584 4.0115 4.0115 4.2719 4.2719 4.3771 4.3771 4.6591 4.6591 4.6718 4.6718 5.6204 5.6204 6.2979 6.2979 6.7037 6.7037 6.8465 6.8465 7.5252 7.5252 7.8695 7.8695 k =-0.2774 0.8377 0.3359 ( 8514 PWs) bands (ev): -3.2905 -3.2905 -2.8639 -2.8639 -1.2208 -1.2208 -0.1919 -0.1919 3.0975 3.0975 3.5004 3.5004 3.6658 3.6658 4.0283 4.0283 4.2591 4.2591 4.3483 4.3483 4.6159 4.6159 4.6637 4.6637 5.6385 5.6385 6.2451 6.2451 6.6972 6.6972 6.8278 6.8278 7.5131 7.5131 7.9447 7.9447 k =-0.2774 0.8377 0.3583 ( 8513 PWs) bands (ev): -3.2766 -3.2766 -2.8979 -2.8979 -1.1595 -1.1595 -0.2408 -0.2408 3.1542 3.1542 3.5151 3.5151 3.6727 3.6727 4.0450 4.0450 4.2462 4.2462 4.3103 4.3103 4.5809 4.5809 4.6564 4.6564 5.6572 5.6572 6.1896 6.1896 6.6962 6.6962 6.8101 6.8101 7.5076 7.5076 8.0195 8.0195 k =-0.2774 0.8377 0.3807 ( 8522 PWs) bands (ev): -3.2616 -3.2616 -2.9307 -2.9307 -1.0982 -1.0982 -0.2912 -0.2912 3.2125 3.2125 3.5288 3.5288 3.6795 3.6795 4.0614 4.0614 4.2308 4.2308 4.2653 4.2653 4.5563 4.5563 4.6483 4.6483 5.6765 5.6765 6.1344 6.1344 6.6981 6.6981 6.7936 6.7936 7.5093 7.5093 8.0856 8.0856 k =-0.2774 0.8377 0.4031 ( 8530 PWs) bands (ev): -3.2455 -3.2455 -2.9622 -2.9622 -1.0370 -1.0370 -0.3431 -0.3431 3.2719 3.2719 3.5414 3.5414 3.6866 3.6866 4.0768 4.0768 4.1951 4.1951 4.2333 4.2333 4.5413 4.5413 4.6392 4.6392 5.6965 5.6965 6.0812 6.0812 6.7014 6.7014 6.7787 6.7787 7.5188 7.5188 8.1175 8.1175 k =-0.2774 0.8377 0.4255 ( 8532 PWs) bands (ev): -3.2284 -3.2284 -2.9925 -2.9925 -0.9760 -0.9760 -0.3962 -0.3962 3.3314 3.3314 3.5521 3.5521 3.6947 3.6947 4.0887 4.0887 4.1392 4.1392 4.2191 4.2191 4.5339 4.5339 4.6288 4.6288 5.7173 5.7173 6.0313 6.0313 6.7050 6.7050 6.7653 6.7653 7.5365 7.5365 8.0882 8.0882 k =-0.2774 0.8377 0.4479 ( 8527 PWs) bands (ev): -3.2101 -3.2101 -3.0216 -3.0216 -0.9153 -0.9153 -0.4504 -0.4504 3.3895 3.3895 3.5606 3.5606 3.7050 3.7050 4.0624 4.0624 4.1149 4.1149 4.2078 4.2078 4.5324 4.5324 4.6174 4.6174 5.7388 5.7388 5.9853 5.9853 6.7085 6.7085 6.7536 6.7536 7.5627 7.5627 8.0252 8.0252 k =-0.2774 0.8377 0.4703 ( 8528 PWs) bands (ev): -3.1907 -3.1907 -3.0494 -3.0494 -0.8550 -0.8550 -0.5058 -0.5058 3.4440 3.4440 3.5662 3.5662 3.7194 3.7194 3.9992 3.9992 4.1253 4.1253 4.1972 4.1972 4.5354 4.5354 4.6051 4.6051 5.7615 5.7615 5.9435 5.9435 6.7118 6.7118 6.7437 6.7437 7.5970 7.5970 7.9539 7.9539 k =-0.2774 0.8377 0.4927 ( 8520 PWs) bands (ev): -3.1702 -3.1702 -3.0759 -3.0759 -0.7952 -0.7952 -0.5620 -0.5620 3.4913 3.4913 3.5678 3.5678 3.7411 3.7411 3.9345 3.9345 4.1373 4.1373 4.1870 4.1870 4.5417 4.5417 4.5925 4.5925 5.7855 5.7855 5.9057 5.9057 6.7151 6.7151 6.7356 6.7356 7.6391 7.6391 7.8830 7.8830 k =-0.2774 0.8377 0.5151 ( 8534 PWs) bands (ev): -3.1486 -3.1486 -3.1012 -3.1012 -0.7360 -0.7360 -0.6191 -0.6191 3.5275 3.5275 3.5639 3.5639 3.7735 3.7735 3.8730 3.8730 4.1481 4.1481 4.1774 4.1774 4.5499 4.5499 4.5807 4.5807 5.8109 5.8109 5.8720 5.8720 6.7185 6.7185 6.7291 6.7291 7.6875 7.6875 7.8167 7.8167 k =-0.2774 0.8377 0.5375 ( 8528 PWs) bands (ev): -3.1285 -3.1285 -3.1224 -3.1224 -0.6809 -0.6809 -0.6735 -0.6735 3.5480 3.5480 3.5547 3.5547 3.8168 3.8168 3.8195 3.8195 4.1540 4.1540 4.1720 4.1720 4.5552 4.5552 4.5741 4.5741 5.8323 5.8323 5.8478 5.8478 6.7211 6.7211 6.7254 6.7254 7.7259 7.7259 7.7722 7.7722 k =-0.2774 0.8377 0.5375 ( 8528 PWs) bands (ev): -3.1285 -3.1285 -3.1224 -3.1224 -0.6809 -0.6809 -0.6735 -0.6735 3.5480 3.5480 3.5547 3.5547 3.8168 3.8168 3.8195 3.8195 4.1540 4.1540 4.1720 4.1720 4.5552 4.5552 4.5741 4.5741 5.8323 5.8323 5.8478 5.8478 6.7211 6.7211 6.7254 6.7254 7.7259 7.7259 7.7722 7.7722 k =-0.2846 0.8160 0.5375 ( 8536 PWs) bands (ev): -3.1297 -3.1297 -3.1236 -3.1236 -0.6892 -0.6892 -0.6840 -0.6840 3.5857 3.5857 3.5937 3.5937 3.8188 3.8188 3.8198 3.8198 4.1806 4.1806 4.1995 4.1995 4.5300 4.5300 4.5458 4.5458 5.8335 5.8335 5.8482 5.8482 6.6859 6.6859 6.6873 6.6873 7.6772 7.6772 7.7195 7.7195 k =-0.2918 0.7943 0.5375 ( 8532 PWs) bands (ev): -3.1311 -3.1311 -3.1251 -3.1251 -0.6986 -0.6986 -0.6956 -0.6956 3.6235 3.6235 3.6333 3.6333 3.8200 3.8200 3.8209 3.8209 4.2087 4.2087 4.2279 4.2279 4.5080 4.5080 4.5202 4.5202 5.8354 5.8354 5.8490 5.8490 6.6473 6.6473 6.6486 6.6486 7.6297 7.6297 7.6676 7.6676 k =-0.2990 0.7726 0.5375 ( 8530 PWs) bands (ev): -3.1327 -3.1327 -3.1268 -3.1268 -0.7092 -0.7092 -0.7082 -0.7082 3.6612 3.6612 3.6733 3.6733 3.8207 3.8207 3.8238 3.8238 4.2353 4.2353 4.2540 4.2540 4.4920 4.4920 4.4996 4.4996 5.8376 5.8376 5.8497 5.8497 6.6054 6.6054 6.6092 6.6092 7.5850 7.5850 7.6184 7.6184 k =-0.3061 0.7510 0.5375 ( 8528 PWs) bands (ev): -3.1345 -3.1345 -3.1287 -3.1287 -0.7217 -0.7217 -0.7207 -0.7207 3.6986 3.6986 3.7134 3.7134 3.8224 3.8224 3.8279 3.8279 4.2563 4.2563 4.2732 4.2732 4.4857 4.4857 4.4875 4.4875 5.8395 5.8395 5.8500 5.8500 6.5620 6.5620 6.5678 6.5678 7.5447 7.5447 7.5735 7.5735 k =-0.3133 0.7293 0.5375 ( 8524 PWs) bands (ev): -3.1365 -3.1365 -3.1307 -3.1307 -0.7360 -0.7360 -0.7332 -0.7332 3.7350 3.7350 3.7533 3.7533 3.8257 3.8257 3.8341 3.8341 4.2670 4.2670 4.2811 4.2811 4.4880 4.4880 4.4930 4.4930 5.8410 5.8410 5.8494 5.8494 6.5172 6.5172 6.5247 6.5247 7.5101 7.5101 7.5344 7.5344 k =-0.3205 0.7076 0.5375 ( 8508 PWs) bands (ev): -3.1386 -3.1386 -3.1330 -3.1330 -0.7510 -0.7510 -0.7465 -0.7465 3.7694 3.7694 3.7913 3.7913 3.8321 3.8321 3.8433 3.8433 4.2652 4.2652 4.2771 4.2771 4.5029 4.5029 4.5142 4.5142 5.8415 5.8415 5.8475 5.8475 6.4713 6.4713 6.4798 6.4798 7.4823 7.4823 7.5023 7.5023 k =-0.3277 0.6859 0.5375 ( 8506 PWs) bands (ev): -3.1409 -3.1409 -3.1354 -3.1354 -0.7667 -0.7667 -0.7606 -0.7606 3.7992 3.7992 3.8193 3.8193 3.8496 3.8496 3.8579 3.8579 4.2530 4.2530 4.2643 4.2643 4.5299 4.5299 4.5458 4.5458 5.8408 5.8408 5.8441 5.8441 6.4245 6.4245 6.4335 6.4335 7.4621 7.4621 7.4781 7.4781 k =-0.3349 0.6642 0.5375 ( 8510 PWs) bands (ev): -3.1433 -3.1433 -3.1379 -3.1379 -0.7828 -0.7828 -0.7753 -0.7753 3.8216 3.8216 3.8316 3.8316 3.8806 3.8806 3.8838 3.8838 4.2345 4.2345 4.2466 4.2466 4.5647 4.5647 4.5837 4.5837 5.8387 5.8387 5.8389 5.8389 6.3773 6.3773 6.3862 6.3862 7.4499 7.4499 7.4626 7.4626 k =-0.3420 0.6426 0.5375 ( 8514 PWs) bands (ev): -3.1458 -3.1458 -3.1406 -3.1406 -0.7992 -0.7992 -0.7905 -0.7905 3.8376 3.8376 3.8399 3.8399 3.9099 3.9099 3.9225 3.9225 4.2128 4.2128 4.2268 4.2268 4.6042 4.6042 4.6250 4.6250 5.8317 5.8317 5.8348 5.8348 6.3302 6.3302 6.3382 6.3382 7.4462 7.4462 7.4560 7.4560 k =-0.3492 0.6209 0.5375 ( 8518 PWs) bands (ev): -3.1485 -3.1485 -3.1434 -3.1434 -0.8160 -0.8160 -0.8061 -0.8061 3.8480 3.8480 3.8505 3.8505 3.9421 3.9421 3.9616 3.9616 4.1899 4.1899 4.2065 4.2065 4.6463 4.6463 4.6684 4.6684 5.8224 5.8224 5.8292 5.8292 6.2834 6.2834 6.2900 6.2900 7.4511 7.4511 7.4586 7.4586 k =-0.3564 0.5992 0.5375 ( 8502 PWs) bands (ev): -3.1512 -3.1512 -3.1463 -3.1463 -0.8328 -0.8328 -0.8220 -0.8220 3.8562 3.8562 3.8624 3.8624 3.9744 3.9744 4.0001 4.0001 4.1672 4.1672 4.1869 4.1869 4.6901 4.6901 4.7129 4.7129 5.8109 5.8109 5.8215 5.8215 6.2375 6.2375 6.2422 6.2422 7.4645 7.4645 7.4704 7.4704 k =-0.3636 0.5775 0.5375 ( 8504 PWs) bands (ev): -3.1540 -3.1540 -3.1493 -3.1493 -0.8496 -0.8496 -0.8380 -0.8380 3.8645 3.8645 3.8739 3.8739 4.0049 4.0049 4.0370 4.0370 4.1459 4.1459 4.1694 4.1694 4.7351 4.7351 4.7581 4.7581 5.7973 5.7973 5.8119 5.8119 6.1930 6.1930 6.1953 6.1953 7.4861 7.4861 7.4911 7.4911 k =-0.3708 0.5558 0.5375 ( 8510 PWs) bands (ev): -3.1569 -3.1569 -3.1524 -3.1524 -0.8664 -0.8664 -0.8541 -0.8541 3.8726 3.8726 3.8851 3.8851 4.0312 4.0312 4.0698 4.0698 4.1287 4.1287 4.1559 4.1559 4.7809 4.7809 4.8039 4.8039 5.7818 5.7818 5.8004 5.8004 6.1499 6.1499 6.1501 6.1501 7.5158 7.5158 7.5203 7.5203 k =-0.3779 0.5342 0.5375 ( 8502 PWs) bands (ev): -3.1598 -3.1598 -3.1555 -3.1555 -0.8828 -0.8828 -0.8701 -0.8701 3.8801 3.8801 3.8961 3.8961 4.0493 4.0493 4.0854 4.0854 4.1290 4.1290 4.1506 4.1506 4.8277 4.8277 4.8502 4.8502 5.7646 5.7646 5.7869 5.7869 6.1063 6.1063 6.1090 6.1090 7.5529 7.5529 7.5576 7.5576 k =-0.3851 0.5125 0.5375 ( 8500 PWs) bands (ev): -3.1627 -3.1627 -3.1586 -3.1586 -0.8990 -0.8990 -0.8859 -0.8859 3.8868 3.8868 3.9066 3.9066 4.0549 4.0549 4.0763 4.0763 4.1543 4.1543 4.1575 4.1575 4.8754 4.8754 4.8972 4.8972 5.7459 5.7459 5.7717 5.7717 6.0650 6.0650 6.0699 6.0699 7.5971 7.5971 7.6025 7.6025 k =-0.3923 0.4908 0.5375 ( 8504 PWs) bands (ev): -3.1657 -3.1657 -3.1618 -3.1618 -0.9146 -0.9146 -0.9014 -0.9014 3.8922 3.8922 3.9165 3.9165 4.0499 4.0499 4.0630 4.0630 4.1748 4.1748 4.1844 4.1844 4.9241 4.9241 4.9449 4.9449 5.7263 5.7263 5.7550 5.7550 6.0262 6.0262 6.0328 6.0328 7.6478 7.6478 7.6543 7.6543 k =-0.3995 0.4691 0.5375 ( 8510 PWs) bands (ev): -3.1686 -3.1686 -3.1649 -3.1649 -0.9297 -0.9297 -0.9165 -0.9165 3.8959 3.8959 3.9254 3.9254 4.0399 4.0399 4.0509 4.0509 4.1967 4.1967 4.2137 4.2137 4.9739 4.9739 4.9934 4.9934 5.7063 5.7063 5.7372 5.7372 5.9900 5.9900 5.9977 5.9977 7.7044 7.7044 7.7124 7.7124 k =-0.4067 0.4474 0.5375 ( 8502 PWs) bands (ev): -3.1714 -3.1714 -3.1680 -3.1680 -0.9441 -0.9441 -0.9311 -0.9311 3.8977 3.8977 3.9330 3.9330 4.0286 4.0286 4.0413 4.0413 4.2198 4.2198 4.2412 4.2412 5.0249 5.0249 5.0426 5.0426 5.6863 5.6863 5.7187 5.7187 5.9565 5.9565 5.9644 5.9644 7.7660 7.7660 7.7758 7.7758 k =-0.4138 0.4258 0.5375 ( 8510 PWs) bands (ev): -3.1742 -3.1742 -3.1710 -3.1710 -0.9578 -0.9578 -0.9451 -0.9451 3.8975 3.8975 3.9389 3.9389 4.0181 4.0181 4.0344 4.0344 4.2425 4.2425 4.2665 4.2665 5.0769 5.0769 5.0925 5.0925 5.6668 5.6668 5.7000 5.7000 5.9255 5.9255 5.9329 5.9329 7.8320 7.8320 7.8438 7.8438 k =-0.4210 0.4041 0.5375 ( 8494 PWs) bands (ev): -3.1769 -3.1769 -3.1740 -3.1740 -0.9706 -0.9706 -0.9584 -0.9584 3.8957 3.8957 3.9421 3.9421 4.0097 4.0097 4.0299 4.0299 4.2640 4.2640 4.2894 4.2894 5.1297 5.1297 5.1428 5.1428 5.6484 5.6484 5.6817 5.6817 5.8970 5.8970 5.9031 5.9031 7.9012 7.9012 7.9153 7.9153 k =-0.4282 0.3824 0.5375 ( 8490 PWs) bands (ev): -3.1794 -3.1794 -3.1768 -3.1768 -0.9825 -0.9825 -0.9709 -0.9709 3.8925 3.8925 3.9419 3.9419 4.0047 4.0047 4.0275 4.0275 4.2839 4.2839 4.3098 4.3098 5.1830 5.1830 5.1930 5.1930 5.6315 5.6315 5.6643 5.6643 5.8709 5.8709 5.8749 5.8749 7.9725 7.9725 7.9889 7.9889 k =-0.4354 0.3607 0.5375 ( 8498 PWs) bands (ev): -3.1819 -3.1819 -3.1794 -3.1794 -0.9934 -0.9934 -0.9826 -0.9826 3.8886 3.8886 3.9381 3.9381 4.0032 4.0032 4.0267 4.0267 4.3020 4.3020 4.3276 4.3276 5.2362 5.2362 5.2427 5.2427 5.6165 5.6165 5.6484 5.6484 5.8470 5.8470 5.8483 5.8483 8.0434 8.0434 8.0617 8.0617 k =-0.4426 0.3390 0.5375 ( 8490 PWs) bands (ev): -3.1841 -3.1841 -3.1819 -3.1819 -1.0033 -1.0033 -0.9933 -0.9933 3.8846 3.8846 3.9317 3.9317 4.0046 4.0046 4.0270 4.0270 4.3182 4.3182 4.3428 4.3428 5.2885 5.2885 5.2910 5.2910 5.6037 5.6037 5.6343 5.6343 5.8235 5.8235 5.8251 5.8251 8.0936 8.0936 8.1020 8.1020 k =-0.4497 0.3174 0.5375 ( 8494 PWs) bands (ev): -3.1861 -3.1861 -3.1842 -3.1842 -1.0120 -1.0120 -1.0030 -1.0030 3.8807 3.8807 3.9238 3.9238 4.0077 4.0077 4.0278 4.0278 4.3326 4.3326 4.3555 4.3555 5.3371 5.3371 5.3390 5.3390 5.5935 5.5935 5.6226 5.6226 5.8003 5.8003 5.8052 5.8052 8.0369 8.0369 8.0791 8.0791 k =-0.4569 0.2957 0.5375 ( 8498 PWs) bands (ev): -3.1879 -3.1879 -3.1863 -3.1863 -1.0195 -1.0195 -1.0116 -1.0116 3.8774 3.8774 3.9155 3.9155 4.0116 4.0116 4.0290 4.0290 4.3450 4.3450 4.3658 4.3658 5.3798 5.3798 5.3863 5.3863 5.5864 5.5864 5.6136 5.6136 5.7789 5.7789 5.7872 5.7872 7.9747 7.9747 8.0149 8.0149 k =-0.4641 0.2740 0.5375 ( 8506 PWs) bands (ev): -3.1894 -3.1894 -3.1881 -3.1881 -1.0259 -1.0259 -1.0191 -1.0191 3.8749 3.8749 3.9074 3.9074 4.0156 4.0156 4.0301 4.0301 4.3556 4.3556 4.3737 4.3737 5.4177 5.4177 5.4283 5.4283 5.5834 5.5834 5.6079 5.6079 5.7594 5.7594 5.7707 5.7707 7.9169 7.9169 7.9515 7.9515 k =-0.4713 0.2523 0.5375 ( 8502 PWs) bands (ev): -3.1907 -3.1907 -3.1896 -3.1896 -1.0310 -1.0310 -1.0255 -1.0255 3.8733 3.8733 3.8997 3.8997 4.0196 4.0196 4.0311 4.0311 4.3644 4.3644 4.3794 4.3794 5.4494 5.4494 5.4623 5.4623 5.5857 5.5857 5.6060 5.6060 5.7419 5.7419 5.7557 5.7557 7.8665 7.8665 7.8947 7.8947 k =-0.4785 0.2306 0.5375 ( 8504 PWs) bands (ev): -3.1917 -3.1917 -3.1908 -3.1908 -1.0348 -1.0348 -1.0306 -1.0306 3.8727 3.8727 3.8928 3.8928 4.0231 4.0231 4.0317 4.0317 4.3716 4.3716 4.3832 4.3832 5.4736 5.4736 5.4858 5.4858 5.5944 5.5944 5.6083 5.6083 5.7269 5.7269 5.7417 5.7417 7.8255 7.8255 7.8471 7.8471 k =-0.4856 0.2089 0.5375 ( 8504 PWs) bands (ev): -3.1923 -3.1923 -3.1918 -3.1918 -1.0373 -1.0373 -1.0345 -1.0345 3.8733 3.8733 3.8868 3.8868 4.0262 4.0262 4.0319 4.0319 4.3773 4.3773 4.3852 4.3852 5.4899 5.4899 5.4986 5.4986 5.6075 5.6075 5.6139 5.6139 5.7152 5.7152 5.7287 5.7287 7.7960 7.7960 7.8106 7.8106 k =-0.4928 0.1873 0.5375 ( 8520 PWs) bands (ev): -3.1927 -3.1927 -3.1924 -3.1924 -1.0386 -1.0386 -1.0372 -1.0372 3.8750 3.8750 3.8818 3.8818 4.0286 4.0286 4.0315 4.0315 4.3815 4.3815 4.3854 4.3854 5.4994 5.4994 5.5037 5.5037 5.6190 5.6190 5.6205 5.6205 5.7086 5.7086 5.7172 5.7172 7.7792 7.7792 7.7865 7.7865 k =-0.5000 0.1656 0.5375 ( 8512 PWs) bands (ev): -3.1927 -3.1927 -3.1927 -3.1927 -1.0385 -1.0385 -1.0385 -1.0385 3.8778 3.8778 3.8778 3.8778 4.0304 4.0304 4.0304 4.0304 4.3842 4.3842 4.3842 4.3842 5.5038 5.5038 5.5038 5.5038 5.6235 5.6235 5.6235 5.6235 5.7095 5.7095 5.7095 5.7095 7.7760 7.7760 7.7760 7.7760 k =-0.5000 0.1656 0.5375 ( 8512 PWs) bands (ev): -3.1927 -3.1927 -3.1927 -3.1927 -1.0385 -1.0385 -1.0385 -1.0385 3.8778 3.8778 3.8778 3.8778 4.0304 4.0304 4.0304 4.0304 4.3842 4.3842 4.3842 4.3842 5.5038 5.5038 5.5038 5.5038 5.6235 5.6235 5.6235 5.6235 5.7095 5.7095 5.7095 5.7095 7.7760 7.7760 7.7760 7.7760 k =-0.5000 0.1656 0.5151 ( 8512 PWs) bands (ev): -3.2379 -3.2379 -3.1469 -3.1469 -1.0910 -1.0910 -0.9835 -0.9835 3.8394 3.8394 3.8920 3.8920 4.0077 4.0077 4.0566 4.0566 4.3840 4.3840 4.3972 4.3972 5.4709 5.4709 5.5043 5.5043 5.6146 5.6146 5.6287 5.6287 5.6614 5.6614 5.7980 5.7980 7.7687 7.7687 7.7966 7.7966 k =-0.5000 0.1656 0.4927 ( 8514 PWs) bands (ev): -3.2823 -3.2823 -3.1007 -3.1007 -1.1408 -1.1408 -0.9260 -0.9260 3.7815 3.7815 3.8832 3.8832 3.9857 3.9857 4.0867 4.0867 4.3934 4.3934 4.4230 4.4230 5.4284 5.4284 5.4719 5.4719 5.5340 5.5340 5.6597 5.6597 5.7095 5.7095 5.8874 5.8874 7.7754 7.7754 7.8299 7.8299 k =-0.5000 0.1656 0.4703 ( 8500 PWs) bands (ev): -3.3257 -3.3257 -3.0544 -3.0544 -1.1877 -1.1877 -0.8664 -0.8664 3.7100 3.7100 3.8569 3.8569 3.9619 3.9619 4.1202 4.1202 4.4075 4.4075 4.4584 4.4584 5.3813 5.3813 5.4328 5.4328 5.4501 5.4501 5.7089 5.7089 5.7625 5.7625 5.9774 5.9774 7.7960 7.7960 7.8750 7.8750 k =-0.5000 0.1656 0.4479 ( 8500 PWs) bands (ev): -3.3679 -3.3679 -3.0082 -3.0082 -1.2317 -1.2317 -0.8046 -0.8046 3.6296 3.6296 3.8166 3.8166 3.9380 3.9380 4.1562 4.1562 4.4228 4.4228 4.4984 4.4984 5.3301 5.3301 5.3640 5.3640 5.4015 5.4015 5.7605 5.7605 5.8207 5.8207 6.0677 6.0677 7.8303 7.8303 7.9306 7.9306 k =-0.5000 0.1656 0.4255 ( 8508 PWs) bands (ev): -3.4089 -3.4089 -2.9624 -2.9624 -1.2725 -1.2725 -0.7410 -0.7410 3.5434 3.5434 3.7641 3.7641 3.9169 3.9169 4.1945 4.1945 4.4371 4.4371 4.5383 4.5383 5.2759 5.2759 5.2824 5.2824 5.3737 5.3737 5.8101 5.8101 5.8859 5.8859 6.1579 6.1579 7.8773 7.8773 7.9957 7.9957 k =-0.5000 0.1656 0.4031 ( 8488 PWs) bands (ev): -3.4485 -3.4485 -2.9173 -2.9173 -1.3101 -1.3101 -0.6757 -0.6757 3.4539 3.4539 3.7018 3.7018 3.8993 3.8993 4.2345 4.2345 4.4497 4.4497 4.5747 4.5747 5.2014 5.2014 5.2214 5.2214 5.3527 5.3527 5.8568 5.8568 5.9582 5.9582 6.2477 6.2477 7.9355 7.9355 8.0687 8.0687 k =-0.5000 0.1656 0.3807 ( 8498 PWs) bands (ev): -3.4865 -3.4865 -2.8731 -2.8731 -1.3444 -1.3444 -0.6090 -0.6090 3.3625 3.3625 3.6323 3.6323 3.8854 3.8854 4.2759 4.2759 4.4604 4.4604 4.6051 4.6051 5.1228 5.1228 5.1663 5.1663 5.3382 5.3382 5.9012 5.9012 6.0366 6.0366 6.3368 6.3368 8.0023 8.0023 8.1442 8.1442 k =-0.5000 0.1656 0.3583 ( 8508 PWs) bands (ev): -3.5228 -3.5228 -2.8303 -2.8303 -1.3751 -1.3751 -0.5411 -0.5411 3.2705 3.2705 3.5576 3.5576 3.8749 3.8749 4.3181 4.3181 4.4696 4.4696 4.6282 4.6282 5.0461 5.0461 5.1119 5.1119 5.3304 5.3304 5.9442 5.9442 6.1202 6.1202 6.4248 6.4248 8.0711 8.0711 8.1159 8.1159 k =-0.5000 0.1656 0.3359 ( 8516 PWs) bands (ev): -3.5574 -3.5574 -2.7891 -2.7891 -1.4023 -1.4023 -0.4723 -0.4723 3.1791 3.1791 3.4791 3.4791 3.8674 3.8674 4.3600 4.3600 4.4783 4.4783 4.6433 4.6433 4.9714 4.9714 5.0589 5.0589 5.3290 5.3290 5.9865 5.9865 6.2082 6.2082 6.5111 6.5111 8.0381 8.0381 8.1422 8.1422 k =-0.5000 0.1656 0.3135 ( 8530 PWs) bands (ev): -3.5901 -3.5901 -2.7498 -2.7498 -1.4259 -1.4259 -0.4029 -0.4029 3.0890 3.0890 3.3982 3.3982 3.8630 3.8630 4.3991 4.3991 4.4891 4.4891 4.6507 4.6507 4.8989 4.8989 5.0074 5.0074 5.3334 5.3334 6.0287 6.0287 6.3000 6.3000 6.5952 6.5952 7.9679 7.9679 8.1848 8.1848 k =-0.5000 0.1656 0.2911 ( 8528 PWs) bands (ev): -3.6209 -3.6209 -2.7129 -2.7129 -1.4459 -1.4459 -0.3334 -0.3334 3.0012 3.0012 3.3160 3.3160 3.8616 3.8616 4.4300 4.4300 4.5073 4.5073 4.6513 4.6513 4.8286 4.8286 4.9580 4.9580 5.3427 5.3427 6.0712 6.0712 6.3950 6.3950 6.6764 6.6764 7.9007 7.9007 8.1784 8.1784 k =-0.5000 0.1656 0.2687 ( 8528 PWs) bands (ev): -3.6497 -3.6497 -2.6785 -2.6785 -1.4622 -1.4622 -0.2640 -0.2640 2.9163 2.9163 3.2334 3.2334 3.8630 3.8630 4.4480 4.4480 4.5378 4.5378 4.6465 4.6465 4.7607 4.7607 4.9108 4.9108 5.3559 5.3559 6.1145 6.1145 6.4928 6.4928 6.7541 6.7541 7.8374 7.8374 8.1182 8.1182 k =-0.5000 0.1656 0.2463 ( 8536 PWs) bands (ev): -3.6765 -3.6765 -2.6470 -2.6470 -1.4751 -1.4751 -0.1954 -0.1954 2.8352 2.8352 3.1513 3.1513 3.8671 3.8671 4.4562 4.4562 4.5769 4.5769 4.6377 4.6377 4.6953 4.6953 4.8661 4.8661 5.3716 5.3716 6.1589 6.1589 6.5928 6.5928 6.8273 6.8273 7.7783 7.7783 8.0267 8.0267 k =-0.5000 0.1656 0.2240 ( 8536 PWs) bands (ev): -3.7011 -3.7011 -2.6185 -2.6185 -1.4847 -1.4847 -0.1281 -0.1281 2.7583 2.7583 3.0708 3.0708 3.8741 3.8741 4.4601 4.4601 4.6149 4.6149 4.6273 4.6273 4.6357 4.6357 4.8240 4.8240 5.3888 5.3888 6.2045 6.2045 6.6945 6.6945 6.8952 6.8952 7.7235 7.7235 7.9226 7.9226 k =-0.5000 0.1656 0.2016 ( 8528 PWs) bands (ev): -3.7235 -3.7235 -2.5930 -2.5930 -1.4913 -1.4913 -0.0628 -0.0628 2.6864 2.6864 2.9927 2.9927 3.8837 3.8837 4.4621 4.4621 4.5713 4.5713 4.6104 4.6104 4.6657 4.6657 4.7848 4.7848 5.4064 5.4064 6.2517 6.2517 6.7971 6.7971 6.9567 6.9567 7.6731 7.6731 7.8150 7.8150 k =-0.5000 0.1656 0.1792 ( 8536 PWs) bands (ev): -3.7436 -3.7436 -2.5708 -2.5708 -1.4952 -1.4952 -0.0003 -0.0003 2.6202 2.6202 2.9181 2.9181 3.8960 3.8960 4.4632 4.4632 4.5142 4.5142 4.5967 4.5967 4.7074 4.7074 4.7487 4.7487 5.4238 5.4238 6.3006 6.3006 6.8996 6.8996 7.0106 7.0106 7.6260 7.6260 7.7095 7.7095 k =-0.5000 0.1656 0.1568 ( 8530 PWs) bands (ev): -3.7615 -3.7615 -2.5516 -2.5516 -1.4969 -1.4969 0.0587 0.0587 2.5600 2.5600 2.8481 2.8481 3.9107 3.9107 4.4538 4.4538 4.4702 4.4702 4.5828 4.5828 4.7140 4.7140 4.7492 4.7492 5.4403 5.4403 6.3511 6.3511 7.0007 7.0007 7.0560 7.0560 7.5736 7.5736 7.6176 7.6176 k =-0.5000 0.1656 0.1344 ( 8538 PWs) bands (ev): -3.7771 -3.7771 -2.5355 -2.5355 -1.4969 -1.4969 0.1130 0.1130 2.5067 2.5067 2.7838 2.7838 3.9277 3.9277 4.4054 4.4054 4.4687 4.4687 4.5696 4.5696 4.6842 4.6842 4.7864 4.7864 5.4554 5.4554 6.4033 6.4033 7.0886 7.0886 7.1015 7.1015 7.4906 7.4906 7.5667 7.5667 k =-0.5000 0.1656 0.1120 ( 8534 PWs) bands (ev): -3.7903 -3.7903 -2.5222 -2.5222 -1.4957 -1.4957 0.1617 0.1617 2.4605 2.4605 2.7265 2.7265 3.9468 3.9468 4.3571 4.3571 4.4708 4.4708 4.5577 4.5577 4.6573 4.6573 4.8202 4.8202 5.4687 5.4687 6.4566 6.4566 7.1163 7.1163 7.1898 7.1898 7.4015 7.4015 7.5364 7.5364 k =-0.5000 0.1656 0.0896 ( 8528 PWs) bands (ev): -3.8012 -3.8012 -2.5117 -2.5117 -1.4938 -1.4938 0.2037 0.2037 2.4221 2.4221 2.6773 2.6773 3.9674 3.9674 4.3124 4.3124 4.4738 4.4738 4.5475 4.5475 4.6340 4.6340 4.8494 4.8494 5.4800 5.4800 6.5101 6.5101 7.1322 7.1322 7.2522 7.2522 7.3363 7.3363 7.5160 7.5160 k =-0.5000 0.1656 0.0672 ( 8524 PWs) bands (ev): -3.8096 -3.8096 -2.5038 -2.5038 -1.4918 -1.4918 0.2377 0.2377 2.3917 2.3917 2.6375 2.6375 3.9887 3.9887 4.2724 4.2724 4.4773 4.4773 4.5392 4.5392 4.6145 4.6145 4.8731 4.8731 5.4889 5.4889 6.5619 6.5619 7.1382 7.1382 7.2177 7.2177 7.3629 7.3629 7.5071 7.5071 k =-0.5000 0.1656 0.0448 ( 8532 PWs) bands (ev): -3.8157 -3.8157 -2.4982 -2.4982 -1.4900 -1.4900 0.2629 0.2629 2.3698 2.3698 2.6081 2.6081 4.0088 4.0088 4.2388 4.2388 4.4808 4.4808 4.5331 4.5331 4.5996 4.5996 4.8906 4.8906 5.4954 5.4954 6.6084 6.6084 7.1264 7.1264 7.1724 7.1724 7.3997 7.3997 7.5143 7.5143 k =-0.5000 0.1656 0.0224 ( 8514 PWs) bands (ev): -3.8193 -3.8193 -2.4950 -2.4950 -1.4888 -1.4888 0.2784 0.2784 2.3566 2.3566 2.5901 2.5901 4.0245 4.0245 4.2150 4.2150 4.4835 4.4835 4.5293 4.5293 4.5901 4.5901 4.9014 4.9014 5.4994 5.4994 6.6428 6.6428 7.0943 7.0943 7.1608 7.1608 7.4143 7.4143 7.5311 7.5311 k =-0.5000 0.1656-0.0000 ( 8508 PWs) bands (ev): -3.8206 -3.8206 -2.4939 -2.4939 -1.4883 -1.4883 0.2837 0.2837 2.3521 2.3521 2.5840 2.5840 4.0308 4.0308 4.2061 4.2061 4.4845 4.4845 4.5281 4.5281 4.5868 4.5868 4.9050 4.9050 5.5007 5.5007 6.6559 6.6559 7.0794 7.0794 7.1592 7.1592 7.4173 7.4173 7.5394 7.5394 k = 0.0000 0.0000 0.5375 ( 8548 PWs) bands (ev): -3.2779 -3.2779 -3.2779 -3.2779 -0.8757 -0.8757 -0.8757 -0.8757 3.5338 3.5338 3.5338 3.5338 4.1561 4.1561 4.1561 4.1561 4.2539 4.2539 4.2539 4.2539 5.3196 5.3196 5.3196 5.3196 5.9926 5.9926 5.9926 5.9926 6.5341 6.5341 6.5341 6.5341 7.4644 7.4644 7.4644 7.4644 k =-0.0217 0.0072 0.5375 ( 8552 PWs) bands (ev): -3.2775 -3.2775 -3.2775 -3.2775 -0.8765 -0.8765 -0.8765 -0.8765 3.5358 3.5358 3.5358 3.5358 4.1557 4.1557 4.1557 4.1557 4.2540 4.2540 4.2540 4.2540 5.3195 5.3195 5.3195 5.3195 5.9909 5.9909 5.9909 5.9909 6.5274 6.5274 6.5274 6.5274 7.4687 7.4687 7.4687 7.4687 k =-0.0435 0.0144 0.5375 ( 8552 PWs) bands (ev): -3.2764 -3.2764 -3.2764 -3.2764 -0.8788 -0.8788 -0.8788 -0.8788 3.5415 3.5415 3.5415 3.5415 4.1544 4.1544 4.1544 4.1544 4.2545 4.2545 4.2545 4.2545 5.3193 5.3193 5.3193 5.3193 5.9857 5.9857 5.9857 5.9857 6.5077 6.5077 6.5077 6.5077 7.4816 7.4816 7.4816 7.4816 k =-0.0652 0.0216 0.5375 ( 8564 PWs) bands (ev): -3.2745 -3.2745 -3.2745 -3.2745 -0.8827 -0.8827 -0.8827 -0.8827 3.5510 3.5510 3.5510 3.5510 4.1522 4.1522 4.1522 4.1522 4.2555 4.2555 4.2555 4.2555 5.3191 5.3191 5.3191 5.3191 5.9773 5.9773 5.9773 5.9773 6.4761 6.4761 6.4761 6.4761 7.5023 7.5023 7.5023 7.5023 k =-0.0870 0.0288 0.5375 ( 8584 PWs) bands (ev): -3.2719 -3.2719 -3.2719 -3.2719 -0.8879 -0.8879 -0.8879 -0.8879 3.5640 3.5640 3.5640 3.5640 4.1491 4.1491 4.1491 4.1491 4.2571 4.2571 4.2571 4.2571 5.3192 5.3192 5.3192 5.3192 5.9660 5.9660 5.9660 5.9660 6.4344 6.4344 6.4344 6.4344 7.5301 7.5301 7.5301 7.5301 k =-0.1087 0.0360 0.5375 ( 8570 PWs) bands (ev): -3.2687 -3.2687 -3.2687 -3.2687 -0.8945 -0.8945 -0.8945 -0.8945 3.5801 3.5801 3.5801 3.5801 4.1448 4.1448 4.1448 4.1448 4.2594 4.2594 4.2594 4.2594 5.3198 5.3198 5.3198 5.3198 5.9521 5.9521 5.9521 5.9521 6.3845 6.3845 6.3845 6.3845 7.5637 7.5637 7.5637 7.5637 k =-0.1304 0.0432 0.5375 ( 8570 PWs) bands (ev): -3.2648 -3.2648 -3.2648 -3.2648 -0.9023 -0.9023 -0.9023 -0.9023 3.5989 3.5989 3.5989 3.5989 4.1396 4.1396 4.1396 4.1396 4.2626 4.2626 4.2626 4.2626 5.3213 5.3213 5.3213 5.3213 5.9361 5.9361 5.9361 5.9361 6.3283 6.3283 6.3283 6.3283 7.6020 7.6020 7.6020 7.6020 k =-0.1522 0.0504 0.5375 ( 8562 PWs) bands (ev): -3.2604 -3.2604 -3.2604 -3.2604 -0.9111 -0.9111 -0.9111 -0.9111 3.6201 3.6201 3.6201 3.6201 4.1333 4.1333 4.1333 4.1333 4.2667 4.2667 4.2667 4.2667 5.3241 5.3241 5.3241 5.3241 5.9186 5.9186 5.9186 5.9186 6.2678 6.2678 6.2678 6.2678 7.6436 7.6436 7.6436 7.6436 k =-0.1739 0.0576 0.5375 ( 8554 PWs) bands (ev): -3.2556 -3.2556 -3.2556 -3.2556 -0.9207 -0.9207 -0.9207 -0.9207 3.6430 3.6430 3.6430 3.6430 4.1262 4.1262 4.1262 4.1262 4.2719 4.2719 4.2719 4.2719 5.3286 5.3286 5.3286 5.3286 5.8998 5.8998 5.8998 5.8998 6.2046 6.2046 6.2046 6.2046 7.6870 7.6870 7.6870 7.6870 k =-0.1957 0.0648 0.5375 ( 8534 PWs) bands (ev): -3.2503 -3.2503 -3.2503 -3.2503 -0.9310 -0.9310 -0.9310 -0.9310 3.6671 3.6671 3.6671 3.6671 4.1183 4.1183 4.1183 4.1183 4.2782 4.2782 4.2782 4.2782 5.3350 5.3350 5.3350 5.3350 5.8804 5.8804 5.8804 5.8804 6.1402 6.1402 6.1402 6.1402 7.7304 7.7304 7.7304 7.7304 k =-0.2174 0.0720 0.5375 ( 8524 PWs) bands (ev): -3.2448 -3.2448 -3.2448 -3.2448 -0.9418 -0.9418 -0.9418 -0.9418 3.6918 3.6918 3.6918 3.6918 4.1098 4.1098 4.1098 4.1098 4.2854 4.2854 4.2854 4.2854 5.3437 5.3437 5.3437 5.3437 5.8607 5.8607 5.8607 5.8607 6.0758 6.0758 6.0758 6.0758 7.7719 7.7719 7.7719 7.7719 k =-0.2391 0.0792 0.5375 ( 8524 PWs) bands (ev): -3.2391 -3.2391 -3.2391 -3.2391 -0.9528 -0.9528 -0.9528 -0.9528 3.7165 3.7165 3.7165 3.7165 4.1009 4.1009 4.1009 4.1009 4.2936 4.2936 4.2936 4.2936 5.3548 5.3548 5.3548 5.3548 5.8410 5.8410 5.8410 5.8410 6.0126 6.0126 6.0126 6.0126 7.8093 7.8093 7.8093 7.8093 k =-0.2609 0.0864 0.5375 ( 8514 PWs) bands (ev): -3.2333 -3.2333 -3.2333 -3.2333 -0.9639 -0.9639 -0.9639 -0.9639 3.7406 3.7406 3.7406 3.7406 4.0918 4.0918 4.0918 4.0918 4.3026 4.3026 4.3026 4.3026 5.3683 5.3683 5.3683 5.3683 5.8218 5.8218 5.8218 5.8218 5.9517 5.9517 5.9517 5.9517 7.8405 7.8405 7.8405 7.8405 k =-0.2826 0.0936 0.5375 ( 8526 PWs) bands (ev): -3.2275 -3.2275 -3.2275 -3.2275 -0.9748 -0.9748 -0.9748 -0.9748 3.7636 3.7636 3.7636 3.7636 4.0828 4.0828 4.0828 4.0828 4.3122 4.3122 4.3122 4.3122 5.3841 5.3841 5.3841 5.3841 5.8031 5.8031 5.8031 5.8031 5.8940 5.8940 5.8940 5.8940 7.8637 7.8637 7.8637 7.8637 k =-0.3043 0.1008 0.5375 ( 8526 PWs) bands (ev): -3.2218 -3.2218 -3.2218 -3.2218 -0.9854 -0.9854 -0.9854 -0.9854 3.7850 3.7850 3.7850 3.7850 4.0740 4.0740 4.0740 4.0740 4.3223 4.3223 4.3223 4.3223 5.4020 5.4020 5.4020 5.4020 5.7848 5.7848 5.7848 5.7848 5.8407 5.8407 5.8407 5.8407 7.8774 7.8774 7.8774 7.8774 k =-0.3261 0.1080 0.5375 ( 8514 PWs) bands (ev): -3.2164 -3.2164 -3.2164 -3.2164 -0.9955 -0.9955 -0.9955 -0.9955 3.8046 3.8046 3.8046 3.8046 4.0657 4.0657 4.0657 4.0657 4.3325 4.3325 4.3325 4.3325 5.4212 5.4212 5.4212 5.4212 5.7652 5.7652 5.7652 5.7652 5.7946 5.7946 5.7946 5.7946 7.8814 7.8814 7.8814 7.8814 k =-0.3478 0.1152 0.5375 ( 8506 PWs) bands (ev): -3.2113 -3.2113 -3.2113 -3.2113 -1.0048 -1.0048 -1.0048 -1.0048 3.8220 3.8220 3.8220 3.8220 4.0579 4.0579 4.0579 4.0579 4.3427 4.3427 4.3427 4.3427 5.4410 5.4410 5.4410 5.4410 5.7364 5.7364 5.7364 5.7364 5.7646 5.7646 5.7646 5.7646 7.8762 7.8762 7.8762 7.8762 k =-0.3696 0.1224 0.5375 ( 8502 PWs) bands (ev): -3.2067 -3.2067 -3.2067 -3.2067 -1.0133 -1.0133 -1.0133 -1.0133 3.8370 3.8370 3.8370 3.8370 4.0509 4.0509 4.0509 4.0509 4.3523 4.3523 4.3523 4.3523 5.4603 5.4603 5.4603 5.4603 5.7017 5.7017 5.7017 5.7017 5.7482 5.7482 5.7482 5.7482 7.8634 7.8634 7.8634 7.8634 k =-0.3913 0.1296 0.5375 ( 8508 PWs) bands (ev): -3.2026 -3.2026 -3.2026 -3.2026 -1.0207 -1.0207 -1.0207 -1.0207 3.8497 3.8497 3.8497 3.8497 4.0448 4.0448 4.0448 4.0448 4.3612 4.3612 4.3612 4.3612 5.4775 5.4775 5.4775 5.4775 5.6715 5.6715 5.6715 5.6715 5.7361 5.7361 5.7361 5.7361 7.8455 7.8455 7.8455 7.8455 k =-0.4130 0.1368 0.5375 ( 8492 PWs) bands (ev): -3.1991 -3.1991 -3.1991 -3.1991 -1.0270 -1.0270 -1.0270 -1.0270 3.8599 3.8599 3.8599 3.8599 4.0397 4.0397 4.0397 4.0397 4.3691 4.3691 4.3691 4.3691 5.4909 5.4909 5.4909 5.4909 5.6488 5.6488 5.6488 5.6488 5.7265 5.7265 5.7265 5.7265 7.8254 7.8254 7.8254 7.8254 k =-0.4348 0.1440 0.5375 ( 8494 PWs) bands (ev): -3.1964 -3.1964 -3.1964 -3.1964 -1.0320 -1.0320 -1.0320 -1.0320 3.8678 3.8678 3.8678 3.8678 4.0357 4.0357 4.0357 4.0357 4.3755 4.3755 4.3755 4.3755 5.4993 5.4993 5.4993 5.4993 5.6342 5.6342 5.6342 5.6342 5.7191 5.7191 5.7191 5.7191 7.8061 7.8061 7.8061 7.8061 k =-0.4565 0.1512 0.5375 ( 8500 PWs) bands (ev): -3.1943 -3.1943 -3.1943 -3.1943 -1.0356 -1.0356 -1.0356 -1.0356 3.8734 3.8734 3.8734 3.8734 4.0327 4.0327 4.0327 4.0327 4.3803 4.3803 4.3803 4.3803 5.5030 5.5030 5.5030 5.5030 5.6268 5.6268 5.6268 5.6268 5.7138 5.7138 5.7138 5.7138 7.7901 7.7901 7.7901 7.7901 k =-0.4783 0.1584 0.5375 ( 8502 PWs) bands (ev): -3.1931 -3.1931 -3.1931 -3.1931 -1.0378 -1.0378 -1.0378 -1.0378 3.8767 3.8767 3.8767 3.8767 4.0310 4.0310 4.0310 4.0310 4.3832 4.3832 4.3832 4.3832 5.5038 5.5038 5.5038 5.5038 5.6241 5.6241 5.6241 5.6241 5.7106 5.7106 5.7106 5.7106 7.7796 7.7796 7.7796 7.7796 k =-0.5000 0.1656 0.5375 ( 8512 PWs) bands (ev): -3.1927 -3.1927 -3.1927 -3.1927 -1.0385 -1.0385 -1.0385 -1.0385 3.8778 3.8778 3.8778 3.8778 4.0304 4.0304 4.0304 4.0304 4.3842 4.3842 4.3842 4.3842 5.5038 5.5038 5.5038 5.5038 5.6235 5.6235 5.6235 5.6235 5.7095 5.7095 5.7095 5.7095 7.7760 7.7760 7.7760 7.7760 Writing output data file LaGe.save init_run : 2.11s CPU 13.12s WALL ( 1 calls) electrons : 1024.52s CPU 1032.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.28s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 1024.50s CPU 1032.27s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.68s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.10s CPU 0.37s WALL ( 1 calls) newd : 0.37s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.18s WALL ( 320 calls) cegterg : 932.74s CPU 937.74s WALL ( 903 calls) Called by sum_band: Called by *egterg: h_psi : 696.47s CPU 706.57s WALL ( 16423 calls) s_psi : 32.77s CPU 32.94s WALL ( 16423 calls) g_psi : 1.70s CPU 1.74s WALL ( 15200 calls) cdiaghg : 138.85s CPU 136.36s WALL ( 15520 calls) cegterg:over : 63.53s CPU 58.71s WALL ( 15200 calls) cegterg:upda : 18.72s CPU 23.58s WALL ( 15200 calls) cegterg:last : 17.07s CPU 18.42s WALL ( 3286 calls) Called by h_psi: h_psi:vloc : 579.25s CPU 587.08s WALL ( 16423 calls) h_psi:vnl : 116.48s CPU 117.93s WALL ( 16423 calls) add_vuspsi : 40.19s CPU 46.36s WALL ( 16423 calls) General routines calbec : 76.23s CPU 71.46s WALL ( 16423 calls) fft : 0.40s CPU 1.59s WALL ( 15 calls) fftw : 544.17s CPU 550.05s WALL ( 1465056 calls) davcio : 0.03s CPU 1.37s WALL ( 640 calls) Parallel routines fft_scatter : 260.16s CPU 263.84s WALL ( 1465071 calls) PWSCF : 18m 0.91s CPU 21m14.96s WALL This run was terminated on: 17:26:42 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=