Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:51:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BH6N.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 35 10 2438 1031 164 Max 63 36 11 2441 1043 167 Sum 2251 1275 375 87809 37327 5933 bravais-lattice index = 14 lattice parameter (alat) = 9.2351 a.u. unit-cell volume = 887.1204 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.235091 celldm(2)= 1.020258 celldm(3)= 1.103949 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.020258 0.000000 ) a(3) = ( 0.000000 0.000000 1.103949 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.980144 -0.000000 ) b(3) = ( 0.000000 0.000000 0.905839 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5101289 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5519746 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5101289 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5519746 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 392 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0151515 -0.0000000 -0.0000000), wk = 0.0025510 k( 3) = ( 0.0303030 -0.0000000 -0.0000000), wk = 0.0025510 k( 4) = ( 0.0454546 -0.0000000 -0.0000000), wk = 0.0025510 k( 5) = ( 0.0606061 -0.0000000 -0.0000000), wk = 0.0025510 k( 6) = ( 0.0757576 -0.0000000 -0.0000000), wk = 0.0025510 k( 7) = ( 0.0909091 -0.0000000 -0.0000000), wk = 0.0025510 k( 8) = ( 0.1060606 -0.0000000 -0.0000000), wk = 0.0025510 k( 9) = ( 0.1212121 -0.0000000 -0.0000000), wk = 0.0025510 k( 10) = ( 0.1363636 -0.0000000 -0.0000000), wk = 0.0025510 k( 11) = ( 0.1515151 -0.0000000 -0.0000000), wk = 0.0025510 k( 12) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0025510 k( 13) = ( 0.1818182 -0.0000000 -0.0000000), wk = 0.0025510 k( 14) = ( 0.1969697 -0.0000000 -0.0000000), wk = 0.0025510 k( 15) = ( 0.2121212 -0.0000000 -0.0000000), wk = 0.0025510 k( 16) = ( 0.2272727 -0.0000000 -0.0000000), wk = 0.0025510 k( 17) = ( 0.2424242 -0.0000000 -0.0000000), wk = 0.0025510 k( 18) = ( 0.2575758 -0.0000000 -0.0000000), wk = 0.0025510 k( 19) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0025510 k( 20) = ( 0.2878788 -0.0000000 -0.0000000), wk = 0.0025510 k( 21) = ( 0.3030303 -0.0000000 -0.0000000), wk = 0.0025510 k( 22) = ( 0.3181818 -0.0000000 -0.0000000), wk = 0.0025510 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0025510 k( 24) = ( 0.3484849 -0.0000000 -0.0000000), wk = 0.0025510 k( 25) = ( 0.3636364 -0.0000000 -0.0000000), wk = 0.0025510 k( 26) = ( 0.3787879 -0.0000000 -0.0000000), wk = 0.0025510 k( 27) = ( 0.3939394 -0.0000000 -0.0000000), wk = 0.0025510 k( 28) = ( 0.4090909 -0.0000000 -0.0000000), wk = 0.0025510 k( 29) = ( 0.4242424 -0.0000000 -0.0000000), wk = 0.0025510 k( 30) = ( 0.4393939 -0.0000000 -0.0000000), wk = 0.0025510 k( 31) = ( 0.4545455 -0.0000000 -0.0000000), wk = 0.0025510 k( 32) = ( 0.4696970 -0.0000000 -0.0000000), wk = 0.0025510 k( 33) = ( 0.4848485 -0.0000000 -0.0000000), wk = 0.0025510 k( 34) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025510 k( 35) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025510 k( 36) = ( 0.5000000 0.0153148 -0.0000000), wk = 0.0025510 k( 37) = ( 0.5000000 0.0306295 -0.0000000), wk = 0.0025510 k( 38) = ( 0.5000000 0.0459443 -0.0000000), wk = 0.0025510 k( 39) = ( 0.5000000 0.0612590 -0.0000000), wk = 0.0025510 k( 40) = ( 0.5000000 0.0765738 -0.0000000), wk = 0.0025510 k( 41) = ( 0.5000000 0.0918885 -0.0000000), wk = 0.0025510 k( 42) = ( 0.5000000 0.1072033 -0.0000000), wk = 0.0025510 k( 43) = ( 0.5000000 0.1225181 -0.0000000), wk = 0.0025510 k( 44) = ( 0.5000000 0.1378328 -0.0000000), wk = 0.0025510 k( 45) = ( 0.5000000 0.1531476 -0.0000000), wk = 0.0025510 k( 46) = ( 0.5000000 0.1684623 -0.0000000), wk = 0.0025510 k( 47) = ( 0.5000000 0.1837771 -0.0000000), wk = 0.0025510 k( 48) = ( 0.5000000 0.1990918 -0.0000000), wk = 0.0025510 k( 49) = ( 0.5000000 0.2144066 -0.0000000), wk = 0.0025510 k( 50) = ( 0.5000000 0.2297213 -0.0000000), wk = 0.0025510 k( 51) = ( 0.5000000 0.2450361 -0.0000000), wk = 0.0025510 k( 52) = ( 0.5000000 0.2603509 -0.0000000), wk = 0.0025510 k( 53) = ( 0.5000000 0.2756656 -0.0000000), wk = 0.0025510 k( 54) = ( 0.5000000 0.2909804 -0.0000000), wk = 0.0025510 k( 55) = ( 0.5000000 0.3062951 -0.0000000), wk = 0.0025510 k( 56) = ( 0.5000000 0.3216099 -0.0000000), wk = 0.0025510 k( 57) = ( 0.5000000 0.3369246 -0.0000000), wk = 0.0025510 k( 58) = ( 0.5000000 0.3522394 -0.0000000), wk = 0.0025510 k( 59) = ( 0.5000000 0.3675542 -0.0000000), wk = 0.0025510 k( 60) = ( 0.5000000 0.3828689 -0.0000000), wk = 0.0025510 k( 61) = ( 0.5000000 0.3981837 -0.0000000), wk = 0.0025510 k( 62) = ( 0.5000000 0.4134984 -0.0000000), wk = 0.0025510 k( 63) = ( 0.5000000 0.4288132 -0.0000000), wk = 0.0025510 k( 64) = ( 0.5000000 0.4441279 -0.0000000), wk = 0.0025510 k( 65) = ( 0.5000000 0.4594427 -0.0000000), wk = 0.0025510 k( 66) = ( 0.5000000 0.4747574 -0.0000000), wk = 0.0025510 k( 67) = ( 0.5000000 0.4900722 -0.0000000), wk = 0.0025510 k( 68) = ( 0.5000000 0.4900722 -0.0000000), wk = 0.0025510 k( 69) = ( 0.4848485 0.4900722 -0.0000000), wk = 0.0025510 k( 70) = ( 0.4696970 0.4900722 -0.0000000), wk = 0.0025510 k( 71) = ( 0.4545455 0.4900722 -0.0000000), wk = 0.0025510 k( 72) = ( 0.4393939 0.4900722 -0.0000000), wk = 0.0025510 k( 73) = ( 0.4242424 0.4900722 -0.0000000), wk = 0.0025510 k( 74) = ( 0.4090909 0.4900722 -0.0000000), wk = 0.0025510 k( 75) = ( 0.3939394 0.4900722 -0.0000000), wk = 0.0025510 k( 76) = ( 0.3787879 0.4900722 -0.0000000), wk = 0.0025510 k( 77) = ( 0.3636364 0.4900722 -0.0000000), wk = 0.0025510 k( 78) = ( 0.3484849 0.4900722 -0.0000000), wk = 0.0025510 k( 79) = ( 0.3333333 0.4900722 -0.0000000), wk = 0.0025510 k( 80) = ( 0.3181818 0.4900722 -0.0000000), wk = 0.0025510 k( 81) = ( 0.3030303 0.4900722 -0.0000000), wk = 0.0025510 k( 82) = ( 0.2878788 0.4900722 -0.0000000), wk = 0.0025510 k( 83) = ( 0.2727273 0.4900722 -0.0000000), wk = 0.0025510 k( 84) = ( 0.2575758 0.4900722 -0.0000000), wk = 0.0025510 k( 85) = ( 0.2424242 0.4900722 -0.0000000), wk = 0.0025510 k( 86) = ( 0.2272727 0.4900722 -0.0000000), wk = 0.0025510 k( 87) = ( 0.2121212 0.4900722 -0.0000000), wk = 0.0025510 k( 88) = ( 0.1969697 0.4900722 -0.0000000), wk = 0.0025510 k( 89) = ( 0.1818182 0.4900722 -0.0000000), wk = 0.0025510 k( 90) = ( 0.1666667 0.4900722 -0.0000000), wk = 0.0025510 k( 91) = ( 0.1515151 0.4900722 -0.0000000), wk = 0.0025510 k( 92) = ( 0.1363636 0.4900722 -0.0000000), wk = 0.0025510 k( 93) = ( 0.1212121 0.4900722 -0.0000000), wk = 0.0025510 k( 94) = ( 0.1060606 0.4900722 -0.0000000), wk = 0.0025510 k( 95) = ( 0.0909091 0.4900722 -0.0000000), wk = 0.0025510 k( 96) = ( 0.0757576 0.4900722 -0.0000000), wk = 0.0025510 k( 97) = ( 0.0606061 0.4900722 -0.0000000), wk = 0.0025510 k( 98) = ( 0.0454546 0.4900722 -0.0000000), wk = 0.0025510 k( 99) = ( 0.0303030 0.4900722 -0.0000000), wk = 0.0025510 k( 100) = ( 0.0151515 0.4900722 -0.0000000), wk = 0.0025510 k( 101) = ( 0.0000000 0.4900722 -0.0000000), wk = 0.0025510 k( 102) = ( 0.0000000 0.4900722 -0.0000000), wk = 0.0025510 k( 103) = ( 0.0000000 0.4747574 -0.0000000), wk = 0.0025510 k( 104) = ( 0.0000000 0.4594427 -0.0000000), wk = 0.0025510 k( 105) = ( 0.0000000 0.4441279 -0.0000000), wk = 0.0025510 k( 106) = ( 0.0000000 0.4288132 -0.0000000), wk = 0.0025510 k( 107) = ( 0.0000000 0.4134984 -0.0000000), wk = 0.0025510 k( 108) = ( 0.0000000 0.3981837 -0.0000000), wk = 0.0025510 k( 109) = ( 0.0000000 0.3828689 -0.0000000), wk = 0.0025510 k( 110) = ( 0.0000000 0.3675542 -0.0000000), wk = 0.0025510 k( 111) = ( 0.0000000 0.3522394 -0.0000000), wk = 0.0025510 k( 112) = ( 0.0000000 0.3369246 -0.0000000), wk = 0.0025510 k( 113) = ( 0.0000000 0.3216099 -0.0000000), wk = 0.0025510 k( 114) = ( 0.0000000 0.3062951 -0.0000000), wk = 0.0025510 k( 115) = ( 0.0000000 0.2909804 -0.0000000), wk = 0.0025510 k( 116) = ( 0.0000000 0.2756656 -0.0000000), wk = 0.0025510 k( 117) = ( 0.0000000 0.2603509 -0.0000000), wk = 0.0025510 k( 118) = ( 0.0000000 0.2450361 -0.0000000), wk = 0.0025510 k( 119) = ( 0.0000000 0.2297213 -0.0000000), wk = 0.0025510 k( 120) = ( 0.0000000 0.2144066 -0.0000000), wk = 0.0025510 k( 121) = ( 0.0000000 0.1990918 -0.0000000), wk = 0.0025510 k( 122) = ( 0.0000000 0.1837771 -0.0000000), wk = 0.0025510 k( 123) = ( 0.0000000 0.1684623 -0.0000000), wk = 0.0025510 k( 124) = ( 0.0000000 0.1531476 -0.0000000), wk = 0.0025510 k( 125) = ( 0.0000000 0.1378328 -0.0000000), wk = 0.0025510 k( 126) = ( 0.0000000 0.1225181 -0.0000000), wk = 0.0025510 k( 127) = ( 0.0000000 0.1072033 -0.0000000), wk = 0.0025510 k( 128) = ( 0.0000000 0.0918885 -0.0000000), wk = 0.0025510 k( 129) = ( 0.0000000 0.0765738 -0.0000000), wk = 0.0025510 k( 130) = ( 0.0000000 0.0612590 -0.0000000), wk = 0.0025510 k( 131) = ( 0.0000000 0.0459443 -0.0000000), wk = 0.0025510 k( 132) = ( 0.0000000 0.0306295 -0.0000000), wk = 0.0025510 k( 133) = ( 0.0000000 0.0153148 -0.0000000), wk = 0.0025510 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 136) = ( 0.0000000 0.0000000 0.0150973), wk = 0.0025510 k( 137) = ( 0.0000000 0.0000000 0.0301946), wk = 0.0025510 k( 138) = ( 0.0000000 0.0000000 0.0452919), wk = 0.0025510 k( 139) = ( 0.0000000 0.0000000 0.0603893), wk = 0.0025510 k( 140) = ( 0.0000000 0.0000000 0.0754866), wk = 0.0025510 k( 141) = ( 0.0000000 0.0000000 0.0905839), wk = 0.0025510 k( 142) = ( 0.0000000 0.0000000 0.1056812), wk = 0.0025510 k( 143) = ( 0.0000000 0.0000000 0.1207785), wk = 0.0025510 k( 144) = ( 0.0000000 0.0000000 0.1358758), wk = 0.0025510 k( 145) = ( 0.0000000 0.0000000 0.1509731), wk = 0.0025510 k( 146) = ( 0.0000000 0.0000000 0.1660704), wk = 0.0025510 k( 147) = ( 0.0000000 0.0000000 0.1811677), wk = 0.0025510 k( 148) = ( 0.0000000 0.0000000 0.1962651), wk = 0.0025510 k( 149) = ( 0.0000000 0.0000000 0.2113624), wk = 0.0025510 k( 150) = ( 0.0000000 0.0000000 0.2264597), wk = 0.0025510 k( 151) = ( 0.0000000 0.0000000 0.2415570), wk = 0.0025510 k( 152) = ( 0.0000000 0.0000000 0.2566543), wk = 0.0025510 k( 153) = ( 0.0000000 0.0000000 0.2717516), wk = 0.0025510 k( 154) = ( 0.0000000 0.0000000 0.2868489), wk = 0.0025510 k( 155) = ( 0.0000000 0.0000000 0.3019462), wk = 0.0025510 k( 156) = ( 0.0000000 0.0000000 0.3170436), wk = 0.0025510 k( 157) = ( 0.0000000 0.0000000 0.3321409), wk = 0.0025510 k( 158) = ( 0.0000000 0.0000000 0.3472382), wk = 0.0025510 k( 159) = ( 0.0000000 0.0000000 0.3623355), wk = 0.0025510 k( 160) = ( 0.0000000 0.0000000 0.3774328), wk = 0.0025510 k( 161) = ( 0.0000000 0.0000000 0.3925301), wk = 0.0025510 k( 162) = ( 0.0000000 0.0000000 0.4076274), wk = 0.0025510 k( 163) = ( 0.0000000 0.0000000 0.4227247), wk = 0.0025510 k( 164) = ( 0.0000000 0.0000000 0.4378221), wk = 0.0025510 k( 165) = ( 0.0000000 0.0000000 0.4529194), wk = 0.0025510 k( 166) = ( 0.0000000 0.0000000 0.4529194), wk = 0.0025510 k( 167) = ( 0.0151515 -0.0000000 0.4529194), wk = 0.0025510 k( 168) = ( 0.0303030 -0.0000000 0.4529194), wk = 0.0025510 k( 169) = ( 0.0454546 -0.0000000 0.4529194), wk = 0.0025510 k( 170) = ( 0.0606061 -0.0000000 0.4529194), wk = 0.0025510 k( 171) = ( 0.0757576 -0.0000000 0.4529194), wk = 0.0025510 k( 172) = ( 0.0909091 -0.0000000 0.4529194), wk = 0.0025510 k( 173) = ( 0.1060606 -0.0000000 0.4529194), wk = 0.0025510 k( 174) = ( 0.1212121 -0.0000000 0.4529194), wk = 0.0025510 k( 175) = ( 0.1363636 -0.0000000 0.4529194), wk = 0.0025510 k( 176) = ( 0.1515151 -0.0000000 0.4529194), wk = 0.0025510 k( 177) = ( 0.1666667 -0.0000000 0.4529194), wk = 0.0025510 k( 178) = ( 0.1818182 -0.0000000 0.4529194), wk = 0.0025510 k( 179) = ( 0.1969697 -0.0000000 0.4529194), wk = 0.0025510 k( 180) = ( 0.2121212 -0.0000000 0.4529194), wk = 0.0025510 k( 181) = ( 0.2272727 -0.0000000 0.4529194), wk = 0.0025510 k( 182) = ( 0.2424242 -0.0000000 0.4529194), wk = 0.0025510 k( 183) = ( 0.2575758 -0.0000000 0.4529194), wk = 0.0025510 k( 184) = ( 0.2727273 -0.0000000 0.4529194), wk = 0.0025510 k( 185) = ( 0.2878788 -0.0000000 0.4529194), wk = 0.0025510 k( 186) = ( 0.3030303 -0.0000000 0.4529194), wk = 0.0025510 k( 187) = ( 0.3181818 -0.0000000 0.4529194), wk = 0.0025510 k( 188) = ( 0.3333333 -0.0000000 0.4529194), wk = 0.0025510 k( 189) = ( 0.3484849 -0.0000000 0.4529194), wk = 0.0025510 k( 190) = ( 0.3636364 -0.0000000 0.4529194), wk = 0.0025510 k( 191) = ( 0.3787879 -0.0000000 0.4529194), wk = 0.0025510 k( 192) = ( 0.3939394 -0.0000000 0.4529194), wk = 0.0025510 k( 193) = ( 0.4090909 -0.0000000 0.4529194), wk = 0.0025510 k( 194) = ( 0.4242424 -0.0000000 0.4529194), wk = 0.0025510 k( 195) = ( 0.4393939 -0.0000000 0.4529194), wk = 0.0025510 k( 196) = ( 0.4545455 -0.0000000 0.4529194), wk = 0.0025510 k( 197) = ( 0.4696970 -0.0000000 0.4529194), wk = 0.0025510 k( 198) = ( 0.4848485 -0.0000000 0.4529194), wk = 0.0025510 k( 199) = ( 0.5000000 -0.0000000 0.4529194), wk = 0.0025510 k( 200) = ( 0.5000000 -0.0000000 0.4529194), wk = 0.0025510 k( 201) = ( 0.5000000 0.0153148 0.4529194), wk = 0.0025510 k( 202) = ( 0.5000000 0.0306295 0.4529194), wk = 0.0025510 k( 203) = ( 0.5000000 0.0459443 0.4529194), wk = 0.0025510 k( 204) = ( 0.5000000 0.0612590 0.4529194), wk = 0.0025510 k( 205) = ( 0.5000000 0.0765738 0.4529194), wk = 0.0025510 k( 206) = ( 0.5000000 0.0918885 0.4529194), wk = 0.0025510 k( 207) = ( 0.5000000 0.1072033 0.4529194), wk = 0.0025510 k( 208) = ( 0.5000000 0.1225181 0.4529194), wk = 0.0025510 k( 209) = ( 0.5000000 0.1378328 0.4529194), wk = 0.0025510 k( 210) = ( 0.5000000 0.1531476 0.4529194), wk = 0.0025510 k( 211) = ( 0.5000000 0.1684623 0.4529194), wk = 0.0025510 k( 212) = ( 0.5000000 0.1837771 0.4529194), wk = 0.0025510 k( 213) = ( 0.5000000 0.1990918 0.4529194), wk = 0.0025510 k( 214) = ( 0.5000000 0.2144066 0.4529194), wk = 0.0025510 k( 215) = ( 0.5000000 0.2297213 0.4529194), wk = 0.0025510 k( 216) = ( 0.5000000 0.2450361 0.4529194), wk = 0.0025510 k( 217) = ( 0.5000000 0.2603509 0.4529194), wk = 0.0025510 k( 218) = ( 0.5000000 0.2756656 0.4529194), wk = 0.0025510 k( 219) = ( 0.5000000 0.2909804 0.4529194), wk = 0.0025510 k( 220) = ( 0.5000000 0.3062951 0.4529194), wk = 0.0025510 k( 221) = ( 0.5000000 0.3216099 0.4529194), wk = 0.0025510 k( 222) = ( 0.5000000 0.3369246 0.4529194), wk = 0.0025510 k( 223) = ( 0.5000000 0.3522394 0.4529194), wk = 0.0025510 k( 224) = ( 0.5000000 0.3675542 0.4529194), wk = 0.0025510 k( 225) = ( 0.5000000 0.3828689 0.4529194), wk = 0.0025510 k( 226) = ( 0.5000000 0.3981837 0.4529194), wk = 0.0025510 k( 227) = ( 0.5000000 0.4134984 0.4529194), wk = 0.0025510 k( 228) = ( 0.5000000 0.4288132 0.4529194), wk = 0.0025510 k( 229) = ( 0.5000000 0.4441279 0.4529194), wk = 0.0025510 k( 230) = ( 0.5000000 0.4594427 0.4529194), wk = 0.0025510 k( 231) = ( 0.5000000 0.4747574 0.4529194), wk = 0.0025510 k( 232) = ( 0.5000000 0.4900722 0.4529194), wk = 0.0025510 k( 233) = ( 0.5000000 0.4900722 0.4529194), wk = 0.0025510 k( 234) = ( 0.4848485 0.4900722 0.4529194), wk = 0.0025510 k( 235) = ( 0.4696970 0.4900722 0.4529194), wk = 0.0025510 k( 236) = ( 0.4545455 0.4900722 0.4529194), wk = 0.0025510 k( 237) = ( 0.4393939 0.4900722 0.4529194), wk = 0.0025510 k( 238) = ( 0.4242424 0.4900722 0.4529194), wk = 0.0025510 k( 239) = ( 0.4090909 0.4900722 0.4529194), wk = 0.0025510 k( 240) = ( 0.3939394 0.4900722 0.4529194), wk = 0.0025510 k( 241) = ( 0.3787879 0.4900722 0.4529194), wk = 0.0025510 k( 242) = ( 0.3636364 0.4900722 0.4529194), wk = 0.0025510 k( 243) = ( 0.3484849 0.4900722 0.4529194), wk = 0.0025510 k( 244) = ( 0.3333333 0.4900722 0.4529194), wk = 0.0025510 k( 245) = ( 0.3181818 0.4900722 0.4529194), wk = 0.0025510 k( 246) = ( 0.3030303 0.4900722 0.4529194), wk = 0.0025510 k( 247) = ( 0.2878788 0.4900722 0.4529194), wk = 0.0025510 k( 248) = ( 0.2727273 0.4900722 0.4529194), wk = 0.0025510 k( 249) = ( 0.2575758 0.4900722 0.4529194), wk = 0.0025510 k( 250) = ( 0.2424242 0.4900722 0.4529194), wk = 0.0025510 k( 251) = ( 0.2272727 0.4900722 0.4529194), wk = 0.0025510 k( 252) = ( 0.2121212 0.4900722 0.4529194), wk = 0.0025510 k( 253) = ( 0.1969697 0.4900722 0.4529194), wk = 0.0025510 k( 254) = ( 0.1818182 0.4900722 0.4529194), wk = 0.0025510 k( 255) = ( 0.1666667 0.4900722 0.4529194), wk = 0.0025510 k( 256) = ( 0.1515151 0.4900722 0.4529194), wk = 0.0025510 k( 257) = ( 0.1363636 0.4900722 0.4529194), wk = 0.0025510 k( 258) = ( 0.1212121 0.4900722 0.4529194), wk = 0.0025510 k( 259) = ( 0.1060606 0.4900722 0.4529194), wk = 0.0025510 k( 260) = ( 0.0909091 0.4900722 0.4529194), wk = 0.0025510 k( 261) = ( 0.0757576 0.4900722 0.4529194), wk = 0.0025510 k( 262) = ( 0.0606061 0.4900722 0.4529194), wk = 0.0025510 k( 263) = ( 0.0454546 0.4900722 0.4529194), wk = 0.0025510 k( 264) = ( 0.0303030 0.4900722 0.4529194), wk = 0.0025510 k( 265) = ( 0.0151515 0.4900722 0.4529194), wk = 0.0025510 k( 266) = ( 0.0000000 0.4900722 0.4529194), wk = 0.0025510 k( 267) = ( 0.0000000 0.4900722 0.4529194), wk = 0.0025510 k( 268) = ( 0.0000000 0.4747574 0.4529194), wk = 0.0025510 k( 269) = ( 0.0000000 0.4594427 0.4529194), wk = 0.0025510 k( 270) = ( 0.0000000 0.4441279 0.4529194), wk = 0.0025510 k( 271) = ( 0.0000000 0.4288132 0.4529194), wk = 0.0025510 k( 272) = ( 0.0000000 0.4134984 0.4529194), wk = 0.0025510 k( 273) = ( 0.0000000 0.3981837 0.4529194), wk = 0.0025510 k( 274) = ( 0.0000000 0.3828689 0.4529194), wk = 0.0025510 k( 275) = ( 0.0000000 0.3675542 0.4529194), wk = 0.0025510 k( 276) = ( 0.0000000 0.3522394 0.4529194), wk = 0.0025510 k( 277) = ( 0.0000000 0.3369246 0.4529194), wk = 0.0025510 k( 278) = ( 0.0000000 0.3216099 0.4529194), wk = 0.0025510 k( 279) = ( 0.0000000 0.3062951 0.4529194), wk = 0.0025510 k( 280) = ( 0.0000000 0.2909804 0.4529194), wk = 0.0025510 k( 281) = ( 0.0000000 0.2756656 0.4529194), wk = 0.0025510 k( 282) = ( 0.0000000 0.2603509 0.4529194), wk = 0.0025510 k( 283) = ( 0.0000000 0.2450361 0.4529194), wk = 0.0025510 k( 284) = ( 0.0000000 0.2297213 0.4529194), wk = 0.0025510 k( 285) = ( 0.0000000 0.2144066 0.4529194), wk = 0.0025510 k( 286) = ( 0.0000000 0.1990918 0.4529194), wk = 0.0025510 k( 287) = ( 0.0000000 0.1837771 0.4529194), wk = 0.0025510 k( 288) = ( 0.0000000 0.1684623 0.4529194), wk = 0.0025510 k( 289) = ( 0.0000000 0.1531476 0.4529194), wk = 0.0025510 k( 290) = ( 0.0000000 0.1378328 0.4529194), wk = 0.0025510 k( 291) = ( 0.0000000 0.1225181 0.4529194), wk = 0.0025510 k( 292) = ( 0.0000000 0.1072033 0.4529194), wk = 0.0025510 k( 293) = ( 0.0000000 0.0918885 0.4529194), wk = 0.0025510 k( 294) = ( 0.0000000 0.0765738 0.4529194), wk = 0.0025510 k( 295) = ( 0.0000000 0.0612590 0.4529194), wk = 0.0025510 k( 296) = ( 0.0000000 0.0459443 0.4529194), wk = 0.0025510 k( 297) = ( 0.0000000 0.0306295 0.4529194), wk = 0.0025510 k( 298) = ( 0.0000000 0.0153148 0.4529194), wk = 0.0025510 k( 299) = ( 0.0000000 0.0000000 0.4529194), wk = 0.0025510 k( 300) = ( 0.0000000 0.4900722 -0.0000000), wk = 0.0025510 k( 301) = ( 0.0000000 0.4900722 0.0150973), wk = 0.0025510 k( 302) = ( 0.0000000 0.4900722 0.0301946), wk = 0.0025510 k( 303) = ( 0.0000000 0.4900722 0.0452919), wk = 0.0025510 k( 304) = ( 0.0000000 0.4900722 0.0603893), wk = 0.0025510 k( 305) = ( 0.0000000 0.4900722 0.0754866), wk = 0.0025510 k( 306) = ( 0.0000000 0.4900722 0.0905839), wk = 0.0025510 k( 307) = ( 0.0000000 0.4900722 0.1056812), wk = 0.0025510 k( 308) = ( 0.0000000 0.4900722 0.1207785), wk = 0.0025510 k( 309) = ( 0.0000000 0.4900722 0.1358758), wk = 0.0025510 k( 310) = ( 0.0000000 0.4900722 0.1509731), wk = 0.0025510 k( 311) = ( 0.0000000 0.4900722 0.1660704), wk = 0.0025510 k( 312) = ( 0.0000000 0.4900722 0.1811677), wk = 0.0025510 k( 313) = ( 0.0000000 0.4900722 0.1962651), wk = 0.0025510 k( 314) = ( 0.0000000 0.4900722 0.2113624), wk = 0.0025510 k( 315) = ( 0.0000000 0.4900722 0.2264597), wk = 0.0025510 k( 316) = ( 0.0000000 0.4900722 0.2415570), wk = 0.0025510 k( 317) = ( 0.0000000 0.4900722 0.2566543), wk = 0.0025510 k( 318) = ( 0.0000000 0.4900722 0.2717516), wk = 0.0025510 k( 319) = ( 0.0000000 0.4900722 0.2868489), wk = 0.0025510 k( 320) = ( 0.0000000 0.4900722 0.3019462), wk = 0.0025510 k( 321) = ( 0.0000000 0.4900722 0.3170436), wk = 0.0025510 k( 322) = ( 0.0000000 0.4900722 0.3321409), wk = 0.0025510 k( 323) = ( 0.0000000 0.4900722 0.3472382), wk = 0.0025510 k( 324) = ( 0.0000000 0.4900722 0.3623355), wk = 0.0025510 k( 325) = ( 0.0000000 0.4900722 0.3774328), wk = 0.0025510 k( 326) = ( 0.0000000 0.4900722 0.3925301), wk = 0.0025510 k( 327) = ( 0.0000000 0.4900722 0.4076274), wk = 0.0025510 k( 328) = ( 0.0000000 0.4900722 0.4227247), wk = 0.0025510 k( 329) = ( 0.0000000 0.4900722 0.4378221), wk = 0.0025510 k( 330) = ( 0.0000000 0.4900722 0.4529194), wk = 0.0025510 k( 331) = ( 0.5000000 -0.0000000 0.4529194), wk = 0.0025510 k( 332) = ( 0.5000000 -0.0000000 0.4378221), wk = 0.0025510 k( 333) = ( 0.5000000 -0.0000000 0.4227247), wk = 0.0025510 k( 334) = ( 0.5000000 -0.0000000 0.4076274), wk = 0.0025510 k( 335) = ( 0.5000000 -0.0000000 0.3925301), wk = 0.0025510 k( 336) = ( 0.5000000 -0.0000000 0.3774328), wk = 0.0025510 k( 337) = ( 0.5000000 -0.0000000 0.3623355), wk = 0.0025510 k( 338) = ( 0.5000000 -0.0000000 0.3472382), wk = 0.0025510 k( 339) = ( 0.5000000 -0.0000000 0.3321409), wk = 0.0025510 k( 340) = ( 0.5000000 -0.0000000 0.3170436), wk = 0.0025510 k( 341) = ( 0.5000000 -0.0000000 0.3019462), wk = 0.0025510 k( 342) = ( 0.5000000 -0.0000000 0.2868489), wk = 0.0025510 k( 343) = ( 0.5000000 -0.0000000 0.2717516), wk = 0.0025510 k( 344) = ( 0.5000000 -0.0000000 0.2566543), wk = 0.0025510 k( 345) = ( 0.5000000 -0.0000000 0.2415570), wk = 0.0025510 k( 346) = ( 0.5000000 -0.0000000 0.2264597), wk = 0.0025510 k( 347) = ( 0.5000000 -0.0000000 0.2113624), wk = 0.0025510 k( 348) = ( 0.5000000 -0.0000000 0.1962651), wk = 0.0025510 k( 349) = ( 0.5000000 -0.0000000 0.1811677), wk = 0.0025510 k( 350) = ( 0.5000000 -0.0000000 0.1660704), wk = 0.0025510 k( 351) = ( 0.5000000 -0.0000000 0.1509731), wk = 0.0025510 k( 352) = ( 0.5000000 -0.0000000 0.1358758), wk = 0.0025510 k( 353) = ( 0.5000000 -0.0000000 0.1207785), wk = 0.0025510 k( 354) = ( 0.5000000 -0.0000000 0.1056812), wk = 0.0025510 k( 355) = ( 0.5000000 -0.0000000 0.0905839), wk = 0.0025510 k( 356) = ( 0.5000000 -0.0000000 0.0754866), wk = 0.0025510 k( 357) = ( 0.5000000 -0.0000000 0.0603893), wk = 0.0025510 k( 358) = ( 0.5000000 -0.0000000 0.0452919), wk = 0.0025510 k( 359) = ( 0.5000000 -0.0000000 0.0301946), wk = 0.0025510 k( 360) = ( 0.5000000 -0.0000000 0.0150973), wk = 0.0025510 k( 361) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025510 k( 362) = ( 0.5000000 0.4900722 -0.0000000), wk = 0.0025510 k( 363) = ( 0.5000000 0.4900722 0.0150973), wk = 0.0025510 k( 364) = ( 0.5000000 0.4900722 0.0301946), wk = 0.0025510 k( 365) = ( 0.5000000 0.4900722 0.0452919), wk = 0.0025510 k( 366) = ( 0.5000000 0.4900722 0.0603893), wk = 0.0025510 k( 367) = ( 0.5000000 0.4900722 0.0754866), wk = 0.0025510 k( 368) = ( 0.5000000 0.4900722 0.0905839), wk = 0.0025510 k( 369) = ( 0.5000000 0.4900722 0.1056812), wk = 0.0025510 k( 370) = ( 0.5000000 0.4900722 0.1207785), wk = 0.0025510 k( 371) = ( 0.5000000 0.4900722 0.1358758), wk = 0.0025510 k( 372) = ( 0.5000000 0.4900722 0.1509731), wk = 0.0025510 k( 373) = ( 0.5000000 0.4900722 0.1660704), wk = 0.0025510 k( 374) = ( 0.5000000 0.4900722 0.1811677), wk = 0.0025510 k( 375) = ( 0.5000000 0.4900722 0.1962651), wk = 0.0025510 k( 376) = ( 0.5000000 0.4900722 0.2113624), wk = 0.0025510 k( 377) = ( 0.5000000 0.4900722 0.2264597), wk = 0.0025510 k( 378) = ( 0.5000000 0.4900722 0.2415570), wk = 0.0025510 k( 379) = ( 0.5000000 0.4900722 0.2566543), wk = 0.0025510 k( 380) = ( 0.5000000 0.4900722 0.2717516), wk = 0.0025510 k( 381) = ( 0.5000000 0.4900722 0.2868489), wk = 0.0025510 k( 382) = ( 0.5000000 0.4900722 0.3019462), wk = 0.0025510 k( 383) = ( 0.5000000 0.4900722 0.3170436), wk = 0.0025510 k( 384) = ( 0.5000000 0.4900722 0.3321409), wk = 0.0025510 k( 385) = ( 0.5000000 0.4900722 0.3472382), wk = 0.0025510 k( 386) = ( 0.5000000 0.4900722 0.3623355), wk = 0.0025510 k( 387) = ( 0.5000000 0.4900722 0.3774328), wk = 0.0025510 k( 388) = ( 0.5000000 0.4900722 0.3925301), wk = 0.0025510 k( 389) = ( 0.5000000 0.4900722 0.4076274), wk = 0.0025510 k( 390) = ( 0.5000000 0.4900722 0.4227247), wk = 0.0025510 k( 391) = ( 0.5000000 0.4900722 0.4378221), wk = 0.0025510 k( 392) = ( 0.5000000 0.4900722 0.4529194), wk = 0.0025510 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0151515 -0.0000000 0.0000000), wk = 0.0025510 k( 3) = ( 0.0303030 0.0000000 0.0000000), wk = 0.0025510 k( 4) = ( 0.0454546 -0.0000000 -0.0000000), wk = 0.0025510 k( 5) = ( 0.0606061 0.0000000 0.0000000), wk = 0.0025510 k( 6) = ( 0.0757576 -0.0000000 -0.0000000), wk = 0.0025510 k( 7) = ( 0.0909091 -0.0000000 -0.0000000), wk = 0.0025510 k( 8) = ( 0.1060606 0.0000000 -0.0000000), wk = 0.0025510 k( 9) = ( 0.1212121 0.0000000 0.0000000), wk = 0.0025510 k( 10) = ( 0.1363636 0.0000000 -0.0000000), wk = 0.0025510 k( 11) = ( 0.1515151 -0.0000000 0.0000000), wk = 0.0025510 k( 12) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0025510 k( 13) = ( 0.1818182 -0.0000000 -0.0000000), wk = 0.0025510 k( 14) = ( 0.1969697 0.0000000 0.0000000), wk = 0.0025510 k( 15) = ( 0.2121212 -0.0000000 0.0000000), wk = 0.0025510 k( 16) = ( 0.2272727 -0.0000000 -0.0000000), wk = 0.0025510 k( 17) = ( 0.2424242 0.0000000 0.0000000), wk = 0.0025510 k( 18) = ( 0.2575758 -0.0000000 0.0000000), wk = 0.0025510 k( 19) = ( 0.2727273 0.0000000 -0.0000000), wk = 0.0025510 k( 20) = ( 0.2878788 -0.0000000 -0.0000000), wk = 0.0025510 k( 21) = ( 0.3030303 -0.0000000 0.0000000), wk = 0.0025510 k( 22) = ( 0.3181818 -0.0000000 -0.0000000), wk = 0.0025510 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0025510 k( 24) = ( 0.3484849 -0.0000000 -0.0000000), wk = 0.0025510 k( 25) = ( 0.3636364 -0.0000000 -0.0000000), wk = 0.0025510 k( 26) = ( 0.3787879 0.0000000 -0.0000000), wk = 0.0025510 k( 27) = ( 0.3939394 -0.0000000 -0.0000000), wk = 0.0025510 k( 28) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0025510 k( 29) = ( 0.4242424 -0.0000000 0.0000000), wk = 0.0025510 k( 30) = ( 0.4393939 0.0000000 0.0000000), wk = 0.0025510 k( 31) = ( 0.4545455 -0.0000000 0.0000000), wk = 0.0025510 k( 32) = ( 0.4696970 0.0000000 -0.0000000), wk = 0.0025510 k( 33) = ( 0.4848485 0.0000000 0.0000000), wk = 0.0025510 k( 34) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0025510 k( 35) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0025510 k( 36) = ( 0.5000000 0.0156250 -0.0000000), wk = 0.0025510 k( 37) = ( 0.5000000 0.0312500 -0.0000000), wk = 0.0025510 k( 38) = ( 0.5000000 0.0468750 0.0000000), wk = 0.0025510 k( 39) = ( 0.5000000 0.0625000 0.0000000), wk = 0.0025510 k( 40) = ( 0.5000000 0.0781250 -0.0000000), wk = 0.0025510 k( 41) = ( 0.5000000 0.0937500 0.0000000), wk = 0.0025510 k( 42) = ( 0.5000000 0.1093750 0.0000000), wk = 0.0025510 k( 43) = ( 0.5000000 0.1250000 -0.0000000), wk = 0.0025510 k( 44) = ( 0.5000000 0.1406250 0.0000000), wk = 0.0025510 k( 45) = ( 0.5000000 0.1562500 -0.0000000), wk = 0.0025510 k( 46) = ( 0.5000000 0.1718750 -0.0000000), wk = 0.0025510 k( 47) = ( 0.5000000 0.1875000 0.0000000), wk = 0.0025510 k( 48) = ( 0.5000000 0.2031250 -0.0000000), wk = 0.0025510 k( 49) = ( 0.5000000 0.2187500 0.0000000), wk = 0.0025510 k( 50) = ( 0.5000000 0.2343750 -0.0000000), wk = 0.0025510 k( 51) = ( 0.5000000 0.2500000 -0.0000000), wk = 0.0025510 k( 52) = ( 0.5000000 0.2656250 0.0000000), wk = 0.0025510 k( 53) = ( 0.5000000 0.2812500 0.0000000), wk = 0.0025510 k( 54) = ( 0.5000000 0.2968750 -0.0000000), wk = 0.0025510 k( 55) = ( 0.5000000 0.3125000 0.0000000), wk = 0.0025510 k( 56) = ( 0.5000000 0.3281250 -0.0000000), wk = 0.0025510 k( 57) = ( 0.5000000 0.3437500 -0.0000000), wk = 0.0025510 k( 58) = ( 0.5000000 0.3593750 0.0000000), wk = 0.0025510 k( 59) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0025510 k( 60) = ( 0.5000000 0.3906250 -0.0000000), wk = 0.0025510 k( 61) = ( 0.5000000 0.4062500 -0.0000000), wk = 0.0025510 k( 62) = ( 0.5000000 0.4218750 -0.0000000), wk = 0.0025510 k( 63) = ( 0.5000000 0.4375000 -0.0000000), wk = 0.0025510 k( 64) = ( 0.5000000 0.4531250 0.0000000), wk = 0.0025510 k( 65) = ( 0.5000000 0.4687500 -0.0000000), wk = 0.0025510 k( 66) = ( 0.5000000 0.4843750 -0.0000000), wk = 0.0025510 k( 67) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025510 k( 68) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025510 k( 69) = ( 0.4848485 0.5000000 0.0000000), wk = 0.0025510 k( 70) = ( 0.4696970 0.5000000 0.0000000), wk = 0.0025510 k( 71) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0025510 k( 72) = ( 0.4393939 0.5000000 -0.0000000), wk = 0.0025510 k( 73) = ( 0.4242424 0.5000000 -0.0000000), wk = 0.0025510 k( 74) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0025510 k( 75) = ( 0.3939394 0.5000000 0.0000000), wk = 0.0025510 k( 76) = ( 0.3787879 0.5000000 0.0000000), wk = 0.0025510 k( 77) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0025510 k( 78) = ( 0.3484849 0.5000000 0.0000000), wk = 0.0025510 k( 79) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0025510 k( 80) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0025510 k( 81) = ( 0.3030303 0.5000000 0.0000000), wk = 0.0025510 k( 82) = ( 0.2878788 0.5000000 0.0000000), wk = 0.0025510 k( 83) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0025510 k( 84) = ( 0.2575758 0.5000000 0.0000000), wk = 0.0025510 k( 85) = ( 0.2424242 0.5000000 0.0000000), wk = 0.0025510 k( 86) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0025510 k( 87) = ( 0.2121212 0.5000000 0.0000000), wk = 0.0025510 k( 88) = ( 0.1969697 0.5000000 0.0000000), wk = 0.0025510 k( 89) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0025510 k( 90) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0025510 k( 91) = ( 0.1515151 0.5000000 0.0000000), wk = 0.0025510 k( 92) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0025510 k( 93) = ( 0.1212121 0.5000000 0.0000000), wk = 0.0025510 k( 94) = ( 0.1060606 0.5000000 0.0000000), wk = 0.0025510 k( 95) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0025510 k( 96) = ( 0.0757576 0.5000000 0.0000000), wk = 0.0025510 k( 97) = ( 0.0606061 0.5000000 0.0000000), wk = 0.0025510 k( 98) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0025510 k( 99) = ( 0.0303030 0.5000000 0.0000000), wk = 0.0025510 k( 100) = ( 0.0151515 0.5000000 0.0000000), wk = 0.0025510 k( 101) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025510 k( 102) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025510 k( 103) = ( 0.0000000 0.4843750 0.0000000), wk = 0.0025510 k( 104) = ( 0.0000000 0.4687500 -0.0000000), wk = 0.0025510 k( 105) = ( 0.0000000 0.4531250 0.0000000), wk = 0.0025510 k( 106) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0025510 k( 107) = ( 0.0000000 0.4218750 0.0000000), wk = 0.0025510 k( 108) = ( 0.0000000 0.4062500 0.0000000), wk = 0.0025510 k( 109) = ( 0.0000000 0.3906250 0.0000000), wk = 0.0025510 k( 110) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0025510 k( 111) = ( 0.0000000 0.3593750 -0.0000000), wk = 0.0025510 k( 112) = ( 0.0000000 0.3437500 -0.0000000), wk = 0.0025510 k( 113) = ( 0.0000000 0.3281250 0.0000000), wk = 0.0025510 k( 114) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0025510 k( 115) = ( 0.0000000 0.2968750 -0.0000000), wk = 0.0025510 k( 116) = ( 0.0000000 0.2812500 0.0000000), wk = 0.0025510 k( 117) = ( 0.0000000 0.2656250 0.0000000), wk = 0.0025510 k( 118) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0025510 k( 119) = ( 0.0000000 0.2343750 -0.0000000), wk = 0.0025510 k( 120) = ( 0.0000000 0.2187500 0.0000000), wk = 0.0025510 k( 121) = ( 0.0000000 0.2031250 0.0000000), wk = 0.0025510 k( 122) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0025510 k( 123) = ( 0.0000000 0.1718750 -0.0000000), wk = 0.0025510 k( 124) = ( 0.0000000 0.1562500 0.0000000), wk = 0.0025510 k( 125) = ( 0.0000000 0.1406250 0.0000000), wk = 0.0025510 k( 126) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0025510 k( 127) = ( 0.0000000 0.1093750 0.0000000), wk = 0.0025510 k( 128) = ( 0.0000000 0.0937500 0.0000000), wk = 0.0025510 k( 129) = ( 0.0000000 0.0781250 0.0000000), wk = 0.0025510 k( 130) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0025510 k( 131) = ( 0.0000000 0.0468750 0.0000000), wk = 0.0025510 k( 132) = ( 0.0000000 0.0312500 0.0000000), wk = 0.0025510 k( 133) = ( 0.0000000 0.0156250 0.0000000), wk = 0.0025510 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 136) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0025510 k( 137) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0025510 k( 138) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0025510 k( 139) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0025510 k( 140) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0025510 k( 141) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0025510 k( 142) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0025510 k( 143) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0025510 k( 144) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0025510 k( 145) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0025510 k( 146) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0025510 k( 147) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0025510 k( 148) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0025510 k( 149) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0025510 k( 150) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025510 k( 151) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0025510 k( 152) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0025510 k( 153) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0025510 k( 154) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0025510 k( 155) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0025510 k( 156) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0025510 k( 157) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0025510 k( 158) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0025510 k( 159) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0025510 k( 160) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0025510 k( 161) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0025510 k( 162) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0025510 k( 163) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0025510 k( 164) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0025510 k( 165) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025510 k( 166) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025510 k( 167) = ( 0.0151515 -0.0000000 0.5000000), wk = 0.0025510 k( 168) = ( 0.0303030 0.0000000 0.5000000), wk = 0.0025510 k( 169) = ( 0.0454546 -0.0000000 0.5000000), wk = 0.0025510 k( 170) = ( 0.0606061 0.0000000 0.5000000), wk = 0.0025510 k( 171) = ( 0.0757576 -0.0000000 0.5000000), wk = 0.0025510 k( 172) = ( 0.0909091 -0.0000000 0.5000000), wk = 0.0025510 k( 173) = ( 0.1060606 0.0000000 0.5000000), wk = 0.0025510 k( 174) = ( 0.1212121 0.0000000 0.5000000), wk = 0.0025510 k( 175) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0025510 k( 176) = ( 0.1515151 -0.0000000 0.5000000), wk = 0.0025510 k( 177) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0025510 k( 178) = ( 0.1818182 -0.0000000 0.5000000), wk = 0.0025510 k( 179) = ( 0.1969697 0.0000000 0.5000000), wk = 0.0025510 k( 180) = ( 0.2121212 -0.0000000 0.5000000), wk = 0.0025510 k( 181) = ( 0.2272727 -0.0000000 0.5000000), wk = 0.0025510 k( 182) = ( 0.2424242 0.0000000 0.5000000), wk = 0.0025510 k( 183) = ( 0.2575758 -0.0000000 0.5000000), wk = 0.0025510 k( 184) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0025510 k( 185) = ( 0.2878788 -0.0000000 0.5000000), wk = 0.0025510 k( 186) = ( 0.3030303 -0.0000000 0.5000000), wk = 0.0025510 k( 187) = ( 0.3181818 -0.0000000 0.5000000), wk = 0.0025510 k( 188) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0025510 k( 189) = ( 0.3484849 -0.0000000 0.5000000), wk = 0.0025510 k( 190) = ( 0.3636364 -0.0000000 0.5000000), wk = 0.0025510 k( 191) = ( 0.3787879 0.0000000 0.5000000), wk = 0.0025510 k( 192) = ( 0.3939394 -0.0000000 0.5000000), wk = 0.0025510 k( 193) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0025510 k( 194) = ( 0.4242424 -0.0000000 0.5000000), wk = 0.0025510 k( 195) = ( 0.4393939 0.0000000 0.5000000), wk = 0.0025510 k( 196) = ( 0.4545455 -0.0000000 0.5000000), wk = 0.0025510 k( 197) = ( 0.4696970 0.0000000 0.5000000), wk = 0.0025510 k( 198) = ( 0.4848485 0.0000000 0.5000000), wk = 0.0025510 k( 199) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025510 k( 200) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025510 k( 201) = ( 0.5000000 0.0156250 0.5000000), wk = 0.0025510 k( 202) = ( 0.5000000 0.0312500 0.5000000), wk = 0.0025510 k( 203) = ( 0.5000000 0.0468750 0.5000000), wk = 0.0025510 k( 204) = ( 0.5000000 0.0625000 0.5000000), wk = 0.0025510 k( 205) = ( 0.5000000 0.0781250 0.5000000), wk = 0.0025510 k( 206) = ( 0.5000000 0.0937500 0.5000000), wk = 0.0025510 k( 207) = ( 0.5000000 0.1093750 0.5000000), wk = 0.0025510 k( 208) = ( 0.5000000 0.1250000 0.5000000), wk = 0.0025510 k( 209) = ( 0.5000000 0.1406250 0.5000000), wk = 0.0025510 k( 210) = ( 0.5000000 0.1562500 0.5000000), wk = 0.0025510 k( 211) = ( 0.5000000 0.1718750 0.5000000), wk = 0.0025510 k( 212) = ( 0.5000000 0.1875000 0.5000000), wk = 0.0025510 k( 213) = ( 0.5000000 0.2031250 0.5000000), wk = 0.0025510 k( 214) = ( 0.5000000 0.2187500 0.5000000), wk = 0.0025510 k( 215) = ( 0.5000000 0.2343750 0.5000000), wk = 0.0025510 k( 216) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0025510 k( 217) = ( 0.5000000 0.2656250 0.5000000), wk = 0.0025510 k( 218) = ( 0.5000000 0.2812500 0.5000000), wk = 0.0025510 k( 219) = ( 0.5000000 0.2968750 0.5000000), wk = 0.0025510 k( 220) = ( 0.5000000 0.3125000 0.5000000), wk = 0.0025510 k( 221) = ( 0.5000000 0.3281250 0.5000000), wk = 0.0025510 k( 222) = ( 0.5000000 0.3437500 0.5000000), wk = 0.0025510 k( 223) = ( 0.5000000 0.3593750 0.5000000), wk = 0.0025510 k( 224) = ( 0.5000000 0.3750000 0.5000000), wk = 0.0025510 k( 225) = ( 0.5000000 0.3906250 0.5000000), wk = 0.0025510 k( 226) = ( 0.5000000 0.4062500 0.5000000), wk = 0.0025510 k( 227) = ( 0.5000000 0.4218750 0.5000000), wk = 0.0025510 k( 228) = ( 0.5000000 0.4375000 0.5000000), wk = 0.0025510 k( 229) = ( 0.5000000 0.4531250 0.5000000), wk = 0.0025510 k( 230) = ( 0.5000000 0.4687500 0.5000000), wk = 0.0025510 k( 231) = ( 0.5000000 0.4843750 0.5000000), wk = 0.0025510 k( 232) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025510 k( 233) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025510 k( 234) = ( 0.4848485 0.5000000 0.5000000), wk = 0.0025510 k( 235) = ( 0.4696970 0.5000000 0.5000000), wk = 0.0025510 k( 236) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0025510 k( 237) = ( 0.4393939 0.5000000 0.5000000), wk = 0.0025510 k( 238) = ( 0.4242424 0.5000000 0.5000000), wk = 0.0025510 k( 239) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0025510 k( 240) = ( 0.3939394 0.5000000 0.5000000), wk = 0.0025510 k( 241) = ( 0.3787879 0.5000000 0.5000000), wk = 0.0025510 k( 242) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0025510 k( 243) = ( 0.3484849 0.5000000 0.5000000), wk = 0.0025510 k( 244) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0025510 k( 245) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0025510 k( 246) = ( 0.3030303 0.5000000 0.5000000), wk = 0.0025510 k( 247) = ( 0.2878788 0.5000000 0.5000000), wk = 0.0025510 k( 248) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0025510 k( 249) = ( 0.2575758 0.5000000 0.5000000), wk = 0.0025510 k( 250) = ( 0.2424242 0.5000000 0.5000000), wk = 0.0025510 k( 251) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0025510 k( 252) = ( 0.2121212 0.5000000 0.5000000), wk = 0.0025510 k( 253) = ( 0.1969697 0.5000000 0.5000000), wk = 0.0025510 k( 254) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0025510 k( 255) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0025510 k( 256) = ( 0.1515151 0.5000000 0.5000000), wk = 0.0025510 k( 257) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0025510 k( 258) = ( 0.1212121 0.5000000 0.5000000), wk = 0.0025510 k( 259) = ( 0.1060606 0.5000000 0.5000000), wk = 0.0025510 k( 260) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0025510 k( 261) = ( 0.0757576 0.5000000 0.5000000), wk = 0.0025510 k( 262) = ( 0.0606061 0.5000000 0.5000000), wk = 0.0025510 k( 263) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0025510 k( 264) = ( 0.0303030 0.5000000 0.5000000), wk = 0.0025510 k( 265) = ( 0.0151515 0.5000000 0.5000000), wk = 0.0025510 k( 266) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025510 k( 267) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025510 k( 268) = ( 0.0000000 0.4843750 0.5000000), wk = 0.0025510 k( 269) = ( 0.0000000 0.4687500 0.5000000), wk = 0.0025510 k( 270) = ( 0.0000000 0.4531250 0.5000000), wk = 0.0025510 k( 271) = ( 0.0000000 0.4375000 0.5000000), wk = 0.0025510 k( 272) = ( 0.0000000 0.4218750 0.5000000), wk = 0.0025510 k( 273) = ( 0.0000000 0.4062500 0.5000000), wk = 0.0025510 k( 274) = ( 0.0000000 0.3906250 0.5000000), wk = 0.0025510 k( 275) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0025510 k( 276) = ( 0.0000000 0.3593750 0.5000000), wk = 0.0025510 k( 277) = ( 0.0000000 0.3437500 0.5000000), wk = 0.0025510 k( 278) = ( 0.0000000 0.3281250 0.5000000), wk = 0.0025510 k( 279) = ( 0.0000000 0.3125000 0.5000000), wk = 0.0025510 k( 280) = ( 0.0000000 0.2968750 0.5000000), wk = 0.0025510 k( 281) = ( 0.0000000 0.2812500 0.5000000), wk = 0.0025510 k( 282) = ( 0.0000000 0.2656250 0.5000000), wk = 0.0025510 k( 283) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0025510 k( 284) = ( 0.0000000 0.2343750 0.5000000), wk = 0.0025510 k( 285) = ( 0.0000000 0.2187500 0.5000000), wk = 0.0025510 k( 286) = ( 0.0000000 0.2031250 0.5000000), wk = 0.0025510 k( 287) = ( 0.0000000 0.1875000 0.5000000), wk = 0.0025510 k( 288) = ( 0.0000000 0.1718750 0.5000000), wk = 0.0025510 k( 289) = ( 0.0000000 0.1562500 0.5000000), wk = 0.0025510 k( 290) = ( 0.0000000 0.1406250 0.5000000), wk = 0.0025510 k( 291) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0025510 k( 292) = ( 0.0000000 0.1093750 0.5000000), wk = 0.0025510 k( 293) = ( 0.0000000 0.0937500 0.5000000), wk = 0.0025510 k( 294) = ( 0.0000000 0.0781250 0.5000000), wk = 0.0025510 k( 295) = ( 0.0000000 0.0625000 0.5000000), wk = 0.0025510 k( 296) = ( 0.0000000 0.0468750 0.5000000), wk = 0.0025510 k( 297) = ( 0.0000000 0.0312500 0.5000000), wk = 0.0025510 k( 298) = ( 0.0000000 0.0156250 0.5000000), wk = 0.0025510 k( 299) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025510 k( 300) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025510 k( 301) = ( 0.0000000 0.5000000 0.0166667), wk = 0.0025510 k( 302) = ( 0.0000000 0.5000000 0.0333333), wk = 0.0025510 k( 303) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0025510 k( 304) = ( 0.0000000 0.5000000 0.0666667), wk = 0.0025510 k( 305) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0025510 k( 306) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0025510 k( 307) = ( 0.0000000 0.5000000 0.1166667), wk = 0.0025510 k( 308) = ( 0.0000000 0.5000000 0.1333333), wk = 0.0025510 k( 309) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0025510 k( 310) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0025510 k( 311) = ( 0.0000000 0.5000000 0.1833333), wk = 0.0025510 k( 312) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0025510 k( 313) = ( 0.0000000 0.5000000 0.2166667), wk = 0.0025510 k( 314) = ( 0.0000000 0.5000000 0.2333333), wk = 0.0025510 k( 315) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0025510 k( 316) = ( 0.0000000 0.5000000 0.2666667), wk = 0.0025510 k( 317) = ( 0.0000000 0.5000000 0.2833333), wk = 0.0025510 k( 318) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0025510 k( 319) = ( 0.0000000 0.5000000 0.3166667), wk = 0.0025510 k( 320) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0025510 k( 321) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0025510 k( 322) = ( 0.0000000 0.5000000 0.3666667), wk = 0.0025510 k( 323) = ( 0.0000000 0.5000000 0.3833333), wk = 0.0025510 k( 324) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0025510 k( 325) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0025510 k( 326) = ( 0.0000000 0.5000000 0.4333333), wk = 0.0025510 k( 327) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0025510 k( 328) = ( 0.0000000 0.5000000 0.4666667), wk = 0.0025510 k( 329) = ( 0.0000000 0.5000000 0.4833333), wk = 0.0025510 k( 330) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025510 k( 331) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025510 k( 332) = ( 0.5000000 0.0000000 0.4833333), wk = 0.0025510 k( 333) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0025510 k( 334) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0025510 k( 335) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0025510 k( 336) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0025510 k( 337) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0025510 k( 338) = ( 0.5000000 0.0000000 0.3833333), wk = 0.0025510 k( 339) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0025510 k( 340) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0025510 k( 341) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0025510 k( 342) = ( 0.5000000 0.0000000 0.3166667), wk = 0.0025510 k( 343) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0025510 k( 344) = ( 0.5000000 0.0000000 0.2833333), wk = 0.0025510 k( 345) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0025510 k( 346) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0025510 k( 347) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0025510 k( 348) = ( 0.5000000 0.0000000 0.2166667), wk = 0.0025510 k( 349) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0025510 k( 350) = ( 0.5000000 0.0000000 0.1833333), wk = 0.0025510 k( 351) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0025510 k( 352) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0025510 k( 353) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0025510 k( 354) = ( 0.5000000 0.0000000 0.1166667), wk = 0.0025510 k( 355) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0025510 k( 356) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0025510 k( 357) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0025510 k( 358) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0025510 k( 359) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0025510 k( 360) = ( 0.5000000 0.0000000 0.0166667), wk = 0.0025510 k( 361) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0025510 k( 362) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025510 k( 363) = ( 0.5000000 0.5000000 0.0166667), wk = 0.0025510 k( 364) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0025510 k( 365) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0025510 k( 366) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0025510 k( 367) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0025510 k( 368) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0025510 k( 369) = ( 0.5000000 0.5000000 0.1166667), wk = 0.0025510 k( 370) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0025510 k( 371) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0025510 k( 372) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0025510 k( 373) = ( 0.5000000 0.5000000 0.1833333), wk = 0.0025510 k( 374) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0025510 k( 375) = ( 0.5000000 0.5000000 0.2166667), wk = 0.0025510 k( 376) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0025510 k( 377) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0025510 k( 378) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0025510 k( 379) = ( 0.5000000 0.5000000 0.2833333), wk = 0.0025510 k( 380) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0025510 k( 381) = ( 0.5000000 0.5000000 0.3166667), wk = 0.0025510 k( 382) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0025510 k( 383) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0025510 k( 384) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0025510 k( 385) = ( 0.5000000 0.5000000 0.3833333), wk = 0.0025510 k( 386) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0025510 k( 387) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0025510 k( 388) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0025510 k( 389) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0025510 k( 390) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0025510 k( 391) = ( 0.5000000 0.5000000 0.4833333), wk = 0.0025510 k( 392) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025510 Dense grid: 87809 G-vectors FFT dimensions: ( 54, 60, 60) Smooth grid: 37327 G-vectors FFT dimensions: ( 40, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 280, 36) NL pseudopotentials 0.17 Mb ( 140, 80) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2440) G-vector shells 0.01 Mb ( 1222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 280, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 80, 2, 36) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BH6N.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 6.9 secs Computing kpt #: 15 total cpu time spent up to now is 7.3 secs Computing kpt #: 16 total cpu time spent up to now is 7.7 secs Computing kpt #: 17 total cpu time spent up to now is 8.1 secs Computing kpt #: 18 total cpu time spent up to now is 8.5 secs Computing kpt #: 19 total cpu time spent up to now is 8.9 secs Computing kpt #: 20 total cpu time spent up to now is 9.3 secs Computing kpt #: 21 total cpu time spent up to now is 9.7 secs Computing kpt #: 22 total cpu time spent up to now is 10.1 secs Computing kpt #: 23 total cpu time spent up to now is 10.5 secs Computing kpt #: 24 total cpu time spent up to now is 11.2 secs Computing kpt #: 25 total cpu time spent up to now is 11.6 secs Computing kpt #: 26 total cpu time spent up to now is 12.0 secs Computing kpt #: 27 total cpu time spent up to now is 12.4 secs Computing kpt #: 28 total cpu time spent up to now is 12.9 secs Computing kpt #: 29 total cpu time spent up to now is 13.3 secs Computing kpt #: 30 total cpu time spent up to now is 13.8 secs Computing kpt #: 31 total cpu time spent up to now is 14.2 secs Computing kpt #: 32 total cpu time spent up to now is 14.7 secs Computing kpt #: 33 total cpu time spent up to now is 15.1 secs Computing kpt #: 34 total cpu time spent up to now is 15.6 secs Computing kpt #: 35 total cpu time spent up to now is 16.1 secs Computing kpt #: 36 total cpu time spent up to now is 16.6 secs Computing kpt #: 37 total cpu time spent up to now is 17.0 secs Computing kpt #: 38 total cpu time spent up to now is 17.5 secs Computing kpt #: 39 total cpu time spent up to now is 17.9 secs Computing kpt #: 40 total cpu time spent up to now is 18.3 secs Computing kpt #: 41 total cpu time spent up to now is 18.8 secs Computing kpt #: 42 total cpu time spent up to now is 19.3 secs Computing kpt #: 43 total cpu time spent up to now is 19.7 secs Computing kpt #: 44 total cpu time spent up to now is 20.2 secs Computing kpt #: 45 total cpu time spent up to now is 20.7 secs Computing kpt #: 46 total cpu time spent up to now is 21.1 secs Computing kpt #: 47 total cpu time spent up to now is 21.6 secs Computing kpt #: 48 total cpu time spent up to now is 22.0 secs Computing kpt #: 49 total cpu time spent up to now is 22.4 secs Computing kpt #: 50 total cpu time spent up to now is 22.8 secs Computing kpt #: 51 total cpu time spent up to now is 23.1 secs Computing kpt #: 52 total cpu time spent up to now is 23.5 secs Computing kpt #: 53 total cpu time spent up to now is 23.8 secs Computing kpt #: 54 total cpu time spent up to now is 24.2 secs Computing kpt #: 55 total cpu time spent up to now is 24.5 secs Computing kpt #: 56 total cpu time spent up to now is 24.9 secs Computing kpt #: 57 total cpu time spent up to now is 25.2 secs Computing kpt #: 58 total cpu time spent up to now is 25.6 secs Computing kpt #: 59 total cpu time spent up to now is 25.9 secs Computing kpt #: 60 total cpu time spent up to now is 26.2 secs Computing kpt #: 61 total cpu time spent up to now is 26.6 secs Computing kpt #: 62 total cpu time spent up to now is 26.9 secs Computing kpt #: 63 total cpu time spent up to now is 27.3 secs Computing kpt #: 64 total cpu time spent up to now is 27.6 secs Computing kpt #: 65 total cpu time spent up to now is 27.9 secs Computing kpt #: 66 total cpu time spent up to now is 28.2 secs Computing kpt #: 67 total cpu time spent up to now is 28.6 secs Computing kpt #: 68 total cpu time spent up to now is 28.9 secs Computing kpt #: 69 total cpu time spent up to now is 29.2 secs Computing kpt #: 70 total cpu time spent up to now is 29.6 secs Computing kpt #: 71 total cpu time spent up to now is 29.9 secs Computing kpt #: 72 total cpu time spent up to now is 30.3 secs Computing kpt #: 73 total cpu time spent up to now is 30.6 secs Computing kpt #: 74 total cpu time spent up to now is 30.9 secs Computing kpt #: 75 total cpu time spent up to now is 31.3 secs Computing kpt #: 76 total cpu time spent up to now is 31.6 secs Computing kpt #: 77 total cpu time spent up to now is 32.0 secs Computing kpt #: 78 total cpu time spent up to now is 32.3 secs Computing kpt #: 79 total cpu time spent up to now is 32.6 secs Computing kpt #: 80 total cpu time spent up to now is 33.0 secs Computing kpt #: 81 total cpu time spent up to now is 33.3 secs Computing kpt #: 82 total cpu time spent up to now is 33.7 secs Computing kpt #: 83 total cpu time spent up to now is 34.0 secs Computing kpt #: 84 total cpu time spent up to now is 34.4 secs Computing kpt #: 85 total cpu time spent up to now is 34.7 secs Computing kpt #: 86 total cpu time spent up to now is 35.1 secs Computing kpt #: 87 total cpu time spent up to now is 35.4 secs Computing kpt #: 88 total cpu time spent up to now is 35.7 secs Computing kpt #: 89 total cpu time spent up to now is 36.1 secs Computing kpt #: 90 total cpu time spent up to now is 36.4 secs Computing kpt #: 91 total cpu time spent up to now is 36.7 secs Computing kpt #: 92 total cpu time spent up to now is 37.1 secs Computing kpt #: 93 total cpu time spent up to now is 37.4 secs Computing kpt #: 94 total cpu time spent up to now is 37.7 secs Computing kpt #: 95 total cpu time spent up to now is 38.1 secs Computing kpt #: 96 total cpu time spent up to now is 38.4 secs Computing kpt #: 97 total cpu time spent up to now is 38.8 secs Computing kpt #: 98 total cpu time spent up to now is 39.1 secs Computing kpt #: 99 total cpu time spent up to now is 39.5 secs Computing kpt #: 100 total cpu time spent up to now is 39.8 secs Computing kpt #: 101 total cpu time spent up to now is 40.1 secs Computing kpt #: 102 total cpu time spent up to now is 40.5 secs Computing kpt #: 103 total cpu time spent up to now is 40.9 secs Computing kpt #: 104 total cpu time spent up to now is 41.3 secs Computing kpt #: 105 total cpu time spent up to now is 41.6 secs Computing kpt #: 106 total cpu time spent up to now is 41.9 secs Computing kpt #: 107 total cpu time spent up to now is 42.3 secs Computing kpt #: 108 total cpu time spent up to now is 42.7 secs Computing kpt #: 109 total cpu time spent up to now is 43.0 secs Computing kpt #: 110 total cpu time spent up to now is 43.3 secs Computing kpt #: 111 total cpu time spent up to now is 43.7 secs Computing kpt #: 112 total cpu time spent up to now is 44.0 secs Computing kpt #: 113 total cpu time spent up to now is 44.4 secs Computing kpt #: 114 total cpu time spent up to now is 44.7 secs Computing kpt #: 115 total cpu time spent up to now is 45.1 secs Computing kpt #: 116 total cpu time spent up to now is 45.5 secs Computing kpt #: 117 total cpu time spent up to now is 45.9 secs Computing kpt #: 118 total cpu time spent up to now is 46.3 secs Computing kpt #: 119 total cpu time spent up to now is 46.7 secs Computing kpt #: 120 total cpu time spent up to now is 47.2 secs Computing kpt #: 121 total cpu time spent up to now is 47.6 secs Computing kpt #: 122 total cpu time spent up to now is 48.0 secs Computing kpt #: 123 total cpu time spent up to now is 48.5 secs Computing kpt #: 124 total cpu time spent up to now is 49.0 secs Computing kpt #: 125 total cpu time spent up to now is 49.6 secs Computing kpt #: 126 total cpu time spent up to now is 50.2 secs Computing kpt #: 127 total cpu time spent up to now is 50.8 secs Computing kpt #: 128 total cpu time spent up to now is 51.3 secs Computing kpt #: 129 total cpu time spent up to now is 51.9 secs Computing kpt #: 130 total cpu time spent up to now is 52.5 secs Computing kpt #: 131 total cpu time spent up to now is 53.0 secs Computing kpt #: 132 total cpu time spent up to now is 53.5 secs Computing kpt #: 133 total cpu time spent up to now is 54.1 secs Computing kpt #: 134 total cpu time spent up to now is 54.7 secs Computing kpt #: 135 total cpu time spent up to now is 55.1 secs Computing kpt #: 136 total cpu time spent up to now is 55.7 secs Computing kpt #: 137 total cpu time spent up to now is 56.3 secs Computing kpt #: 138 total cpu time spent up to now is 56.7 secs Computing kpt #: 139 total cpu time spent up to now is 57.3 secs Computing kpt #: 140 total cpu time spent up to now is 57.8 secs Computing kpt #: 141 total cpu time spent up to now is 58.2 secs Computing kpt #: 142 total cpu time spent up to now is 58.7 secs Computing kpt #: 143 total cpu time spent up to now is 59.3 secs Computing kpt #: 144 total cpu time spent up to now is 59.7 secs Computing kpt #: 145 total cpu time spent up to now is 60.4 secs Computing kpt #: 146 total cpu time spent up to now is 60.9 secs Computing kpt #: 147 total cpu time spent up to now is 61.3 secs Computing kpt #: 148 total cpu time spent up to now is 61.9 secs Computing kpt #: 149 total cpu time spent up to now is 62.4 secs Computing kpt #: 150 total cpu time spent up to now is 63.0 secs Computing kpt #: 151 total cpu time spent up to now is 63.5 secs Computing kpt #: 152 total cpu time spent up to now is 63.8 secs Computing kpt #: 153 total cpu time spent up to now is 64.2 secs Computing kpt #: 154 total cpu time spent up to now is 64.6 secs Computing kpt #: 155 total cpu time spent up to now is 65.0 secs Computing kpt #: 156 total cpu time spent up to now is 65.5 secs Computing kpt #: 157 total cpu time spent up to now is 65.8 secs Computing kpt #: 158 total cpu time spent up to now is 66.2 secs Computing kpt #: 159 total cpu time spent up to now is 66.6 secs Computing kpt #: 160 total cpu time spent up to now is 67.1 secs Computing kpt #: 161 total cpu time spent up to now is 67.5 secs Computing kpt #: 162 total cpu time spent up to now is 68.0 secs Computing kpt #: 163 total cpu time spent up to now is 68.4 secs Computing kpt #: 164 total cpu time spent up to now is 68.9 secs Computing kpt #: 165 total cpu time spent up to now is 69.2 secs Computing kpt #: 166 total cpu time spent up to now is 69.7 secs Computing kpt #: 167 total cpu time spent up to now is 70.1 secs Computing kpt #: 168 total cpu time spent up to now is 70.6 secs Computing kpt #: 169 total cpu time spent up to now is 71.0 secs Computing kpt #: 170 total cpu time spent up to now is 71.5 secs Computing kpt #: 171 total cpu time spent up to now is 71.9 secs Computing kpt #: 172 total cpu time spent up to now is 72.3 secs Computing kpt #: 173 total cpu time spent up to now is 72.8 secs Computing kpt #: 174 total cpu time spent up to now is 73.2 secs Computing kpt #: 175 total cpu time spent up to now is 73.6 secs Computing kpt #: 176 total cpu time spent up to now is 74.1 secs Computing kpt #: 177 total cpu time spent up to now is 74.5 secs Computing kpt #: 178 total cpu time spent up to now is 74.9 secs Computing kpt #: 179 total cpu time spent up to now is 75.4 secs Computing kpt #: 180 total cpu time spent up to now is 75.8 secs Computing kpt #: 181 total cpu time spent up to now is 76.3 secs Computing kpt #: 182 total cpu time spent up to now is 76.8 secs Computing kpt #: 183 total cpu time spent up to now is 77.2 secs Computing kpt #: 184 total cpu time spent up to now is 77.7 secs Computing kpt #: 185 total cpu time spent up to now is 78.1 secs Computing kpt #: 186 total cpu time spent up to now is 78.5 secs Computing kpt #: 187 total cpu time spent up to now is 79.0 secs Computing kpt #: 188 total cpu time spent up to now is 79.4 secs Computing kpt #: 189 total cpu time spent up to now is 79.8 secs Computing kpt #: 190 total cpu time spent up to now is 80.2 secs Computing kpt #: 191 total cpu time spent up to now is 80.6 secs Computing kpt #: 192 total cpu time spent up to now is 81.0 secs Computing kpt #: 193 total cpu time spent up to now is 81.4 secs Computing kpt #: 194 total cpu time spent up to now is 81.8 secs Computing kpt #: 195 total cpu time spent up to now is 82.2 secs Computing kpt #: 196 total cpu time spent up to now is 82.6 secs Computing kpt #: 197 total cpu time spent up to now is 83.0 secs Computing kpt #: 198 total cpu time spent up to now is 83.4 secs Computing kpt #: 199 total cpu time spent up to now is 83.8 secs Computing kpt #: 200 total cpu time spent up to now is 84.2 secs Computing kpt #: 201 total cpu time spent up to now is 84.6 secs Computing kpt #: 202 total cpu time spent up to now is 85.0 secs Computing kpt #: 203 total cpu time spent up to now is 85.4 secs Computing kpt #: 204 total cpu time spent up to now is 85.8 secs Computing kpt #: 205 total cpu time spent up to now is 86.3 secs Computing kpt #: 206 total cpu time spent up to now is 86.7 secs Computing kpt #: 207 total cpu time spent up to now is 87.2 secs Computing kpt #: 208 total cpu time spent up to now is 87.6 secs Computing kpt #: 209 total cpu time spent up to now is 88.0 secs Computing kpt #: 210 total cpu time spent up to now is 88.4 secs Computing kpt #: 211 total cpu time spent up to now is 88.8 secs Computing kpt #: 212 total cpu time spent up to now is 89.2 secs Computing kpt #: 213 total cpu time spent up to now is 89.6 secs Computing kpt #: 214 total cpu time spent up to now is 90.0 secs Computing kpt #: 215 total cpu time spent up to now is 90.4 secs Computing kpt #: 216 total cpu time spent up to now is 90.8 secs Computing kpt #: 217 total cpu time spent up to now is 91.1 secs Computing kpt #: 218 total cpu time spent up to now is 91.5 secs Computing kpt #: 219 total cpu time spent up to now is 91.9 secs Computing kpt #: 220 total cpu time spent up to now is 92.3 secs Computing kpt #: 221 total cpu time spent up to now is 92.6 secs Computing kpt #: 222 total cpu time spent up to now is 93.0 secs Computing kpt #: 223 total cpu time spent up to now is 93.4 secs Computing kpt #: 224 total cpu time spent up to now is 93.7 secs Computing kpt #: 225 total cpu time spent up to now is 94.1 secs Computing kpt #: 226 total cpu time spent up to now is 94.5 secs Computing kpt #: 227 total cpu time spent up to now is 94.8 secs Computing kpt #: 228 total cpu time spent up to now is 95.2 secs Computing kpt #: 229 total cpu time spent up to now is 95.6 secs Computing kpt #: 230 total cpu time spent up to now is 95.9 secs Computing kpt #: 231 total cpu time spent up to now is 96.3 secs Computing kpt #: 232 total cpu time spent up to now is 96.7 secs Computing kpt #: 233 total cpu time spent up to now is 97.0 secs Computing kpt #: 234 total cpu time spent up to now is 97.4 secs Computing kpt #: 235 total cpu time spent up to now is 97.7 secs Computing kpt #: 236 total cpu time spent up to now is 98.1 secs Computing kpt #: 237 total cpu time spent up to now is 98.5 secs Computing kpt #: 238 total cpu time spent up to now is 98.9 secs Computing kpt #: 239 total cpu time spent up to now is 99.2 secs Computing kpt #: 240 total cpu time spent up to now is 99.6 secs Computing kpt #: 241 total cpu time spent up to now is 99.9 secs Computing kpt #: 242 total cpu time spent up to now is 100.3 secs Computing kpt #: 243 total cpu time spent up to now is 100.7 secs Computing kpt #: 244 total cpu time spent up to now is 101.1 secs Computing kpt #: 245 total cpu time spent up to now is 101.4 secs Computing kpt #: 246 total cpu time spent up to now is 101.8 secs Computing kpt #: 247 total cpu time spent up to now is 102.2 secs Computing kpt #: 248 total cpu time spent up to now is 102.6 secs Computing kpt #: 249 total cpu time spent up to now is 103.0 secs Computing kpt #: 250 total cpu time spent up to now is 103.4 secs Computing kpt #: 251 total cpu time spent up to now is 103.8 secs Computing kpt #: 252 total cpu time spent up to now is 104.2 secs Computing kpt #: 253 total cpu time spent up to now is 104.6 secs Computing kpt #: 254 total cpu time spent up to now is 105.0 secs Computing kpt #: 255 total cpu time spent up to now is 105.4 secs Computing kpt #: 256 total cpu time spent up to now is 105.8 secs Computing kpt #: 257 total cpu time spent up to now is 106.2 secs Computing kpt #: 258 total cpu time spent up to now is 106.6 secs Computing kpt #: 259 total cpu time spent up to now is 107.0 secs Computing kpt #: 260 total cpu time spent up to now is 107.4 secs Computing kpt #: 261 total cpu time spent up to now is 107.8 secs Computing kpt #: 262 total cpu time spent up to now is 108.2 secs Computing kpt #: 263 total cpu time spent up to now is 108.6 secs Computing kpt #: 264 total cpu time spent up to now is 109.0 secs Computing kpt #: 265 total cpu time spent up to now is 109.4 secs Computing kpt #: 266 total cpu time spent up to now is 109.8 secs Computing kpt #: 267 total cpu time spent up to now is 110.2 secs Computing kpt #: 268 total cpu time spent up to now is 110.6 secs Computing kpt #: 269 total cpu time spent up to now is 111.0 secs Computing kpt #: 270 total cpu time spent up to now is 111.4 secs Computing kpt #: 271 total cpu time spent up to now is 111.8 secs Computing kpt #: 272 total cpu time spent up to now is 112.2 secs Computing kpt #: 273 total cpu time spent up to now is 112.6 secs Computing kpt #: 274 total cpu time spent up to now is 113.0 secs Computing kpt #: 275 total cpu time spent up to now is 113.4 secs Computing kpt #: 276 total cpu time spent up to now is 113.8 secs Computing kpt #: 277 total cpu time spent up to now is 114.2 secs Computing kpt #: 278 total cpu time spent up to now is 114.6 secs Computing kpt #: 279 total cpu time spent up to now is 115.0 secs Computing kpt #: 280 total cpu time spent up to now is 115.4 secs Computing kpt #: 281 total cpu time spent up to now is 115.8 secs Computing kpt #: 282 total cpu time spent up to now is 116.2 secs Computing kpt #: 283 total cpu time spent up to now is 116.6 secs Computing kpt #: 284 total cpu time spent up to now is 117.0 secs Computing kpt #: 285 total cpu time spent up to now is 117.4 secs Computing kpt #: 286 total cpu time spent up to now is 117.8 secs Computing kpt #: 287 total cpu time spent up to now is 118.2 secs Computing kpt #: 288 total cpu time spent up to now is 118.6 secs Computing kpt #: 289 total cpu time spent up to now is 119.0 secs Computing kpt #: 290 total cpu time spent up to now is 119.4 secs Computing kpt #: 291 total cpu time spent up to now is 119.8 secs Computing kpt #: 292 total cpu time spent up to now is 120.2 secs Computing kpt #: 293 total cpu time spent up to now is 120.6 secs Computing kpt #: 294 total cpu time spent up to now is 121.0 secs Computing kpt #: 295 total cpu time spent up to now is 121.5 secs Computing kpt #: 296 total cpu time spent up to now is 121.9 secs Computing kpt #: 297 total cpu time spent up to now is 122.3 secs Computing kpt #: 298 total cpu time spent up to now is 123.5 secs Computing kpt #: 299 total cpu time spent up to now is 123.9 secs Computing kpt #: 300 total cpu time spent up to now is 124.2 secs Computing kpt #: 301 total cpu time spent up to now is 124.6 secs Computing kpt #: 302 total cpu time spent up to now is 124.9 secs Computing kpt #: 303 total cpu time spent up to now is 125.2 secs Computing kpt #: 304 total cpu time spent up to now is 125.5 secs Computing kpt #: 305 total cpu time spent up to now is 125.9 secs Computing kpt #: 306 total cpu time spent up to now is 126.3 secs Computing kpt #: 307 total cpu time spent up to now is 126.6 secs Computing kpt #: 308 total cpu time spent up to now is 127.0 secs Computing kpt #: 309 total cpu time spent up to now is 127.3 secs Computing kpt #: 310 total cpu time spent up to now is 127.7 secs Computing kpt #: 311 total cpu time spent up to now is 128.0 secs Computing kpt #: 312 total cpu time spent up to now is 128.4 secs Computing kpt #: 313 total cpu time spent up to now is 128.7 secs Computing kpt #: 314 total cpu time spent up to now is 129.1 secs Computing kpt #: 315 total cpu time spent up to now is 129.4 secs Computing kpt #: 316 total cpu time spent up to now is 129.8 secs Computing kpt #: 317 total cpu time spent up to now is 130.2 secs Computing kpt #: 318 total cpu time spent up to now is 130.5 secs Computing kpt #: 319 total cpu time spent up to now is 130.9 secs Computing kpt #: 320 total cpu time spent up to now is 131.3 secs Computing kpt #: 321 total cpu time spent up to now is 131.7 secs Computing kpt #: 322 total cpu time spent up to now is 132.1 secs Computing kpt #: 323 total cpu time spent up to now is 132.5 secs Computing kpt #: 324 total cpu time spent up to now is 132.9 secs Computing kpt #: 325 total cpu time spent up to now is 133.3 secs Computing kpt #: 326 total cpu time spent up to now is 133.7 secs Computing kpt #: 327 total cpu time spent up to now is 134.2 secs Computing kpt #: 328 total cpu time spent up to now is 134.6 secs Computing kpt #: 329 total cpu time spent up to now is 135.0 secs Computing kpt #: 330 total cpu time spent up to now is 135.4 secs Computing kpt #: 331 total cpu time spent up to now is 135.8 secs Computing kpt #: 332 total cpu time spent up to now is 136.2 secs Computing kpt #: 333 total cpu time spent up to now is 136.6 secs Computing kpt #: 334 total cpu time spent up to now is 137.0 secs Computing kpt #: 335 total cpu time spent up to now is 137.4 secs Computing kpt #: 336 total cpu time spent up to now is 137.8 secs Computing kpt #: 337 total cpu time spent up to now is 138.2 secs Computing kpt #: 338 total cpu time spent up to now is 138.6 secs Computing kpt #: 339 total cpu time spent up to now is 139.0 secs Computing kpt #: 340 total cpu time spent up to now is 139.4 secs Computing kpt #: 341 total cpu time spent up to now is 139.8 secs Computing kpt #: 342 total cpu time spent up to now is 140.1 secs Computing kpt #: 343 total cpu time spent up to now is 140.5 secs Computing kpt #: 344 total cpu time spent up to now is 140.9 secs Computing kpt #: 345 total cpu time spent up to now is 141.3 secs Computing kpt #: 346 total cpu time spent up to now is 141.8 secs Computing kpt #: 347 total cpu time spent up to now is 142.2 secs Computing kpt #: 348 total cpu time spent up to now is 142.6 secs Computing kpt #: 349 total cpu time spent up to now is 143.1 secs Computing kpt #: 350 total cpu time spent up to now is 143.5 secs Computing kpt #: 351 total cpu time spent up to now is 143.9 secs Computing kpt #: 352 total cpu time spent up to now is 144.4 secs Computing kpt #: 353 total cpu time spent up to now is 144.9 secs Computing kpt #: 354 total cpu time spent up to now is 145.3 secs Computing kpt #: 355 total cpu time spent up to now is 145.8 secs Computing kpt #: 356 total cpu time spent up to now is 146.3 secs Computing kpt #: 357 total cpu time spent up to now is 146.7 secs Computing kpt #: 358 total cpu time spent up to now is 147.2 secs Computing kpt #: 359 total cpu time spent up to now is 147.7 secs Computing kpt #: 360 total cpu time spent up to now is 148.1 secs Computing kpt #: 361 total cpu time spent up to now is 148.7 secs Computing kpt #: 362 total cpu time spent up to now is 149.0 secs Computing kpt #: 363 total cpu time spent up to now is 149.3 secs Computing kpt #: 364 total cpu time spent up to now is 149.6 secs Computing kpt #: 365 total cpu time spent up to now is 150.0 secs Computing kpt #: 366 total cpu time spent up to now is 150.3 secs Computing kpt #: 367 total cpu time spent up to now is 150.7 secs Computing kpt #: 368 total cpu time spent up to now is 151.1 secs Computing kpt #: 369 total cpu time spent up to now is 151.4 secs Computing kpt #: 370 total cpu time spent up to now is 151.8 secs Computing kpt #: 371 total cpu time spent up to now is 152.1 secs Computing kpt #: 372 total cpu time spent up to now is 152.4 secs Computing kpt #: 373 total cpu time spent up to now is 153.1 secs Computing kpt #: 374 total cpu time spent up to now is 153.4 secs Computing kpt #: 375 total cpu time spent up to now is 153.8 secs Computing kpt #: 376 total cpu time spent up to now is 154.1 secs Computing kpt #: 377 total cpu time spent up to now is 154.5 secs Computing kpt #: 378 total cpu time spent up to now is 154.8 secs Computing kpt #: 379 total cpu time spent up to now is 155.2 secs Computing kpt #: 380 total cpu time spent up to now is 155.5 secs Computing kpt #: 381 total cpu time spent up to now is 155.9 secs Computing kpt #: 382 total cpu time spent up to now is 156.2 secs Computing kpt #: 383 total cpu time spent up to now is 156.6 secs Computing kpt #: 384 total cpu time spent up to now is 156.9 secs Computing kpt #: 385 total cpu time spent up to now is 157.3 secs Computing kpt #: 386 total cpu time spent up to now is 157.6 secs Computing kpt #: 387 total cpu time spent up to now is 158.0 secs Computing kpt #: 388 total cpu time spent up to now is 158.4 secs Computing kpt #: 389 total cpu time spent up to now is 158.7 secs Computing kpt #: 390 total cpu time spent up to now is 159.1 secs Computing kpt #: 391 total cpu time spent up to now is 159.5 secs Computing kpt #: 392 total cpu time spent up to now is 159.9 secs ethr = 3.57E-08, avg # of iterations = 19.9 total cpu time spent up to now is 159.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4617 PWs) bands (ev): -19.0050 -19.0050 -18.8889 -18.8889 -8.9611 -8.9611 -8.9169 -8.9169 -8.8828 -8.8828 -8.5128 -8.5128 -8.1734 -8.1734 -8.1144 -8.1144 -5.6102 -5.6102 -5.1043 -5.1043 -2.7514 -2.7514 -2.6200 -2.6200 -2.5550 -2.5550 -1.8137 -1.8137 3.7311 3.7311 4.3457 4.3457 6.3456 6.3456 6.8080 6.8080 k = 0.0152-0.0000-0.0000 ( 4617 PWs) bands (ev): -19.0049 -19.0049 -18.8889 -18.8889 -8.9609 -8.9608 -8.9200 -8.9192 -8.8812 -8.8803 -8.5129 -8.5129 -8.1780 -8.1771 -8.1103 -8.1093 -5.6098 -5.6096 -5.1043 -5.1042 -2.7518 -2.7518 -2.6199 -2.6199 -2.5553 -2.5553 -1.8147 -1.8147 3.7324 3.7325 4.3476 4.3476 6.3461 6.3461 6.7939 6.7939 k = 0.0303-0.0000-0.0000 ( 4625 PWs) bands (ev): -19.0047 -19.0047 -18.8890 -18.8890 -8.9604 -8.9602 -8.9269 -8.9257 -8.8768 -8.8754 -8.5133 -8.5133 -8.1881 -8.1867 -8.0997 -8.0981 -5.6084 -5.6081 -5.1044 -5.1042 -2.7532 -2.7532 -2.6196 -2.6196 -2.5562 -2.5562 -1.8175 -1.8175 3.7364 3.7366 4.3532 4.3533 6.3478 6.3478 6.7626 6.7626 k = 0.0455-0.0000-0.0000 ( 4630 PWs) bands (ev): -19.0044 -19.0044 -18.8892 -18.8892 -8.9596 -8.9592 -8.9357 -8.9345 -8.8714 -8.8698 -8.5139 -8.5139 -8.2003 -8.1988 -8.0858 -8.0840 -5.6061 -5.6057 -5.1045 -5.1042 -2.7555 -2.7555 -2.6192 -2.6192 -2.5577 -2.5577 -1.8222 -1.8221 3.7432 3.7434 4.3626 4.3627 6.3506 6.3506 6.7259 6.7259 k = 0.0606-0.0000-0.0000 ( 4632 PWs) bands (ev): -19.0039 -19.0039 -18.8894 -18.8894 -8.9588 -8.9579 -8.9452 -8.9445 -8.8663 -8.8645 -8.5147 -8.5147 -8.2128 -8.2113 -8.0707 -8.0688 -5.6028 -5.6023 -5.1046 -5.1042 -2.7586 -2.7586 -2.6186 -2.6186 -2.5598 -2.5597 -1.8287 -1.8286 3.7527 3.7530 4.3756 4.3757 6.3545 6.3545 6.6886 6.6886 k = 0.0758-0.0000-0.0000 ( 4646 PWs) bands (ev): -19.0032 -19.0032 -18.8897 -18.8897 -8.9603 -8.9570 -8.9543 -8.9526 -8.8618 -8.8599 -8.5158 -8.5158 -8.2251 -8.2234 -8.0552 -8.0531 -5.5986 -5.5979 -5.1048 -5.1043 -2.7624 -2.7624 -2.6180 -2.6180 -2.5624 -2.5624 -1.8369 -1.8368 3.7650 3.7654 4.3920 4.3921 6.3596 6.3596 6.6524 6.6524 k = 0.0909-0.0000-0.0000 ( 4640 PWs) bands (ev): -19.0024 -19.0024 -18.8901 -18.8901 -8.9692 -8.9667 -8.9537 -8.9527 -8.8583 -8.8564 -8.5171 -8.5170 -8.2364 -8.2348 -8.0395 -8.0374 -5.5934 -5.5926 -5.1051 -5.1045 -2.7670 -2.7669 -2.6173 -2.6173 -2.5656 -2.5656 -1.8467 -1.8466 3.7802 3.7807 4.4116 4.4118 6.3658 6.3659 6.6180 6.6180 k = 0.1061-0.0000-0.0000 ( 4644 PWs) bands (ev): -19.0015 -19.0015 -18.8906 -18.8906 -8.9802 -8.9781 -8.9512 -8.9506 -8.8559 -8.8540 -8.5186 -8.5186 -8.2466 -8.2450 -8.0241 -8.0219 -5.5873 -5.5864 -5.1054 -5.1047 -2.7721 -2.7721 -2.6166 -2.6166 -2.5694 -2.5693 -1.8581 -1.8579 3.7983 3.7988 4.4343 4.4345 6.3733 6.3734 6.5859 6.5859 k = 0.1212-0.0000-0.0000 ( 4654 PWs) bands (ev): -19.0004 -19.0004 -18.8911 -18.8911 -8.9917 -8.9898 -8.9483 -8.9479 -8.8547 -8.8528 -8.5204 -8.5204 -8.2556 -8.2540 -8.0091 -8.0068 -5.5803 -5.5792 -5.1058 -5.1050 -2.7778 -2.7778 -2.6160 -2.6160 -2.5737 -2.5736 -1.8709 -1.8707 3.8194 3.8200 4.4597 4.4600 6.3821 6.3823 6.5562 6.5562 k = 0.1364-0.0000-0.0000 ( 4646 PWs) bands (ev): -18.9993 -18.9993 -18.8916 -18.8916 -9.0034 -9.0015 -8.9451 -8.9447 -8.8549 -8.8530 -8.5223 -8.5223 -8.2631 -8.2614 -7.9945 -7.9922 -5.5724 -5.5712 -5.1063 -5.1055 -2.7839 -2.7839 -2.6155 -2.6155 -2.5785 -2.5784 -1.8850 -1.8848 3.8435 3.8441 4.4876 4.4880 6.3924 6.3926 6.5291 6.5291 k = 0.1515-0.0000-0.0000 ( 4646 PWs) bands (ev): -18.9980 -18.9980 -18.8923 -18.8923 -9.0150 -9.0133 -8.9415 -8.9412 -8.8563 -8.8545 -8.5245 -8.5245 -8.2690 -8.2674 -7.9806 -7.9783 -5.5636 -5.5623 -5.1070 -5.1061 -2.7904 -2.7904 -2.6150 -2.6150 -2.5838 -2.5837 -1.9003 -1.9001 3.8706 3.8712 4.5177 4.5181 6.4041 6.4044 6.5048 6.5048 k = 0.1667-0.0000-0.0000 ( 4642 PWs) bands (ev): -18.9965 -18.9965 -18.8930 -18.8930 -9.0267 -9.0250 -8.9377 -8.9374 -8.8591 -8.8573 -8.5268 -8.5268 -8.2734 -8.2718 -7.9674 -7.9650 -5.5540 -5.5525 -5.1079 -5.1068 -2.7972 -2.7972 -2.6147 -2.6147 -2.5895 -2.5894 -1.9165 -1.9163 3.9006 3.9013 4.5497 4.5502 6.4175 6.4179 6.4833 6.4833 k = 0.1818-0.0000-0.0000 ( 4640 PWs) bands (ev): -18.9950 -18.9950 -18.8938 -18.8938 -9.0382 -9.0366 -8.9336 -8.9333 -8.8630 -8.8614 -8.5294 -8.5294 -8.2763 -8.2747 -7.9549 -7.9525 -5.5435 -5.5420 -5.1090 -5.1078 -2.8041 -2.8041 -2.6146 -2.6146 -2.5957 -2.5956 -1.9337 -1.9335 3.9337 3.9344 4.5832 4.5837 6.4327 6.4331 6.4646 6.4646 k = 0.1970-0.0000-0.0000 ( 4636 PWs) bands (ev): -18.9934 -18.9934 -18.8946 -18.8946 -9.0495 -9.0480 -8.9293 -8.9290 -8.8682 -8.8666 -8.5321 -8.5321 -8.2777 -8.2761 -7.9433 -7.9409 -5.5323 -5.5307 -5.1103 -5.1090 -2.8113 -2.8113 -2.6145 -2.6145 -2.6022 -2.6021 -1.9515 -1.9513 3.9696 3.9703 4.6178 4.6184 6.4484 6.4486 6.4503 6.4506 k = 0.2121-0.0000-0.0000 ( 4638 PWs) bands (ev): -18.9917 -18.9917 -18.8955 -18.8955 -9.0606 -9.0592 -8.9247 -8.9244 -8.8743 -8.8728 -8.5350 -8.5350 -8.2777 -8.2761 -7.9325 -7.9301 -5.5204 -5.5186 -5.1119 -5.1106 -2.8185 -2.8185 -2.6147 -2.6147 -2.6091 -2.6090 -1.9699 -1.9696 4.0083 4.0090 4.6533 4.6540 6.4358 6.4358 6.4693 6.4699 k = 0.2273-0.0000-0.0000 ( 4648 PWs) bands (ev): -18.9900 -18.9900 -18.8965 -18.8965 -9.0715 -9.0701 -8.9200 -8.9197 -8.8814 -8.8800 -8.5381 -8.5381 -8.2764 -8.2748 -7.9226 -7.9202 -5.5077 -5.5059 -5.1138 -5.1124 -2.8258 -2.8258 -2.6163 -2.6161 -2.6149 -2.6149 -1.9886 -1.9884 4.0496 4.0503 4.6891 4.6899 6.4257 6.4257 6.4910 6.4917 k = 0.2424-0.0000-0.0000 ( 4654 PWs) bands (ev): -18.9881 -18.9881 -18.8975 -18.8975 -9.0820 -9.0807 -8.9152 -8.9148 -8.8890 -8.8878 -8.5413 -8.5413 -8.2740 -8.2724 -7.9136 -7.9112 -5.4945 -5.4925 -5.1160 -5.1146 -2.8331 -2.8331 -2.6237 -2.6235 -2.6153 -2.6153 -2.0075 -2.0073 4.0933 4.0941 4.7251 4.7259 6.4185 6.4185 6.5153 6.5161 k = 0.2576-0.0000-0.0000 ( 4658 PWs) bands (ev): -18.9862 -18.9862 -18.8985 -18.8985 -9.0922 -9.0909 -8.9107 -8.9099 -8.8968 -8.8961 -8.5446 -8.5446 -8.2705 -8.2689 -7.9055 -7.9031 -5.4806 -5.4786 -5.1187 -5.1171 -2.8402 -2.8402 -2.6312 -2.6311 -2.6158 -2.6158 -2.0264 -2.0261 4.1393 4.1401 4.7606 4.7616 6.4141 6.4141 6.5424 6.5432 k = 0.2727-0.0000-0.0000 ( 4660 PWs) bands (ev): -18.9843 -18.9843 -18.8996 -18.8996 -9.1019 -9.1007 -8.9093 -8.9069 -8.9027 -8.9018 -8.5480 -8.5480 -8.2662 -8.2646 -7.8982 -7.8959 -5.4662 -5.4642 -5.1218 -5.1201 -2.8472 -2.8472 -2.6389 -2.6387 -2.6165 -2.6165 -2.0451 -2.0448 4.1873 4.1880 4.7955 4.7965 6.4125 6.4125 6.5724 6.5733 k = 0.2879-0.0000-0.0000 ( 4654 PWs) bands (ev): -18.9823 -18.9823 -18.9008 -18.9008 -9.1112 -9.1101 -8.9162 -8.9145 -8.8990 -8.8986 -8.5514 -8.5514 -8.2612 -8.2596 -7.8918 -7.8895 -5.4514 -5.4493 -5.1253 -5.1236 -2.8540 -2.8540 -2.6466 -2.6464 -2.6172 -2.6172 -2.0635 -2.0632 4.2368 4.2375 4.8293 4.8304 6.4136 6.4136 6.6054 6.6064 k = 0.3030-0.0000-0.0000 ( 4652 PWs) bands (ev): -18.9803 -18.9803 -18.9020 -18.9020 -9.1200 -9.1190 -8.9249 -8.9234 -8.8939 -8.8937 -8.5549 -8.5549 -8.2556 -8.2541 -7.8862 -7.8840 -5.4362 -5.4340 -5.1293 -5.1276 -2.8605 -2.8605 -2.6542 -2.6540 -2.6180 -2.6180 -2.0813 -2.0810 4.2876 4.2883 4.8617 4.8629 6.4173 6.4173 6.6415 6.6426 k = 0.3182-0.0000-0.0000 ( 4654 PWs) bands (ev): -18.9783 -18.9783 -18.9032 -18.9032 -9.1283 -9.1274 -8.9337 -8.9324 -8.8888 -8.8887 -8.5584 -8.5584 -8.2497 -8.2482 -7.8814 -7.8793 -5.4208 -5.4185 -5.1339 -5.1321 -2.8668 -2.8668 -2.6617 -2.6616 -2.6188 -2.6188 -2.0985 -2.0982 4.3392 4.3398 4.8924 4.8936 6.4236 6.4236 6.6808 6.6820 k = 0.3333-0.0000-0.0000 ( 4660 PWs) bands (ev): -18.9764 -18.9763 -18.9044 -18.9044 -9.1361 -9.1352 -8.9423 -8.9411 -8.8838 -8.8838 -8.5618 -8.5618 -8.2436 -8.2421 -7.8773 -7.8753 -5.4051 -5.4028 -5.1390 -5.1371 -2.8727 -2.8727 -2.6691 -2.6689 -2.6197 -2.6197 -2.1149 -2.1146 4.3910 4.3915 4.9210 4.9223 6.4324 6.4324 6.7230 6.7243 k = 0.3485-0.0000-0.0000 ( 4672 PWs) bands (ev): -18.9744 -18.9744 -18.9056 -18.9056 -9.1433 -9.1424 -8.9506 -8.9495 -8.8790 -8.8790 -8.5652 -8.5652 -8.2374 -8.2361 -7.8740 -7.8720 -5.3893 -5.3869 -5.1448 -5.1428 -2.8783 -2.8783 -2.6761 -2.6759 -2.6206 -2.6206 -2.1304 -2.1301 4.4424 4.4430 4.9474 4.9487 6.4435 6.4435 6.7681 6.7694 k = 0.3636-0.0000-0.0000 ( 4672 PWs) bands (ev): -18.9726 -18.9725 -18.9069 -18.9069 -9.1498 -9.1491 -8.9584 -8.9575 -8.8743 -8.8743 -8.5685 -8.5685 -8.2313 -8.2300 -7.8712 -7.8694 -5.3734 -5.3710 -5.1511 -5.1491 -2.8835 -2.8835 -2.6828 -2.6826 -2.6214 -2.6214 -2.1447 -2.1445 4.4930 4.4934 4.9713 4.9726 6.4567 6.4567 6.8154 6.8168 k = 0.3788-0.0000-0.0000 ( 4680 PWs) bands (ev): -18.9708 -18.9707 -18.9081 -18.9081 -9.1558 -9.1551 -8.9656 -8.9648 -8.8700 -8.8699 -8.5716 -8.5716 -8.2254 -8.2242 -7.8689 -7.8673 -5.3576 -5.3551 -5.1581 -5.1560 -2.8882 -2.8882 -2.6890 -2.6889 -2.6223 -2.6223 -2.1579 -2.1577 4.5418 4.5422 4.9926 4.9938 6.4719 6.4719 6.8645 6.8660 k = 0.3939-0.0000-0.0000 ( 4672 PWs) bands (ev): -18.9691 -18.9691 -18.9092 -18.9092 -9.1611 -9.1605 -8.9722 -8.9715 -8.8659 -8.8659 -8.5745 -8.5745 -8.2198 -8.2187 -7.8672 -7.8657 -5.3418 -5.3394 -5.1657 -5.1636 -2.8924 -2.8924 -2.6947 -2.6945 -2.6230 -2.6230 -2.1698 -2.1696 4.5882 4.5885 5.0111 5.0124 6.4887 6.4887 6.9140 6.9156 k = 0.4091-0.0000-0.0000 ( 4670 PWs) bands (ev): -18.9675 -18.9675 -18.9103 -18.9103 -9.1657 -9.1651 -8.9781 -8.9775 -8.8622 -8.8622 -8.5772 -8.5772 -8.2146 -8.2137 -7.8658 -7.8645 -5.3263 -5.3239 -5.1740 -5.1718 -2.8961 -2.8961 -2.6998 -2.6997 -2.6237 -2.6237 -2.1803 -2.1801 4.6311 4.6314 5.0269 5.0281 6.5067 6.5067 6.9621 6.9639 k = 0.4242-0.0000-0.0000 ( 4674 PWs) bands (ev): -18.9661 -18.9661 -18.9113 -18.9112 -9.1696 -9.1692 -8.9832 -8.9827 -8.8590 -8.8590 -8.5795 -8.5795 -8.2101 -8.2093 -7.8648 -7.8637 -5.3111 -5.3086 -5.1830 -5.1807 -2.8993 -2.8993 -2.7042 -2.7041 -2.6243 -2.6243 -2.1893 -2.1891 4.6698 4.6700 5.0399 5.0409 6.5254 6.5254 7.0026 7.0055 k = 0.4394-0.0000-0.0000 ( 4670 PWs) bands (ev): -18.9649 -18.9649 -18.9121 -18.9121 -9.1728 -9.1724 -8.9874 -8.9870 -8.8562 -8.8562 -8.5815 -8.5815 -8.2062 -8.2055 -7.8640 -7.8631 -5.2963 -5.2938 -5.1926 -5.1903 -2.9019 -2.9019 -2.7080 -2.7079 -2.6248 -2.6248 -2.1967 -2.1966 4.7034 4.7035 5.0502 5.0511 6.5440 6.5440 6.9725 6.9725 k = 0.4545-0.0000-0.0000 ( 4678 PWs) bands (ev): -18.9640 -18.9640 -18.9128 -18.9128 -9.1753 -9.1750 -8.9907 -8.9904 -8.8541 -8.8541 -8.5831 -8.5831 -8.2031 -8.2025 -7.8635 -7.8628 -5.2820 -5.2795 -5.2028 -5.2005 -2.9040 -2.9040 -2.7110 -2.7109 -2.6253 -2.6253 -2.2026 -2.2025 4.7307 4.7307 5.0579 5.0586 6.5613 6.5613 6.9437 6.9437 k = 0.4697-0.0000-0.0000 ( 4682 PWs) bands (ev): -18.9632 -18.9632 -18.9133 -18.9133 -9.1771 -9.1769 -8.9931 -8.9929 -8.8525 -8.8525 -8.5843 -8.5843 -8.2007 -8.2004 -7.8631 -7.8626 -5.2684 -5.2661 -5.2132 -5.2110 -2.9055 -2.9055 -2.7131 -2.7131 -2.6256 -2.6256 -2.2068 -2.2067 4.7510 4.7510 5.0633 5.0638 6.5758 6.5758 6.9209 6.9209 k = 0.4848-0.0000-0.0000 ( 4680 PWs) bands (ev): -18.9628 -18.9628 -18.9137 -18.9137 -9.1782 -9.1781 -8.9945 -8.9944 -8.8515 -8.8515 -8.5850 -8.5850 -8.1993 -8.1991 -7.8628 -7.8626 -5.2562 -5.2543 -5.2232 -5.2214 -2.9063 -2.9063 -2.7144 -2.7144 -2.6258 -2.6258 -2.2093 -2.2093 4.7635 4.7635 5.0664 5.0667 6.5857 6.5857 6.9061 6.9061 k = 0.5000-0.0000-0.0000 ( 4680 PWs) bands (ev): -18.9627 -18.9627 -18.9138 -18.9138 -9.1785 -9.1785 -8.9949 -8.9949 -8.8512 -8.8512 -8.5852 -8.5852 -8.1987 -8.1987 -7.8626 -7.8626 -5.2489 -5.2489 -5.2280 -5.2280 -2.9066 -2.9066 -2.7148 -2.7148 -2.6259 -2.6259 -2.2102 -2.2102 4.7677 4.7677 5.0675 5.0675 6.5892 6.5892 6.9009 6.9009 k = 0.5000-0.0000-0.0000 ( 4680 PWs) bands (ev): -18.9627 -18.9627 -18.9138 -18.9138 -9.1785 -9.1785 -8.9949 -8.9949 -8.8512 -8.8512 -8.5852 -8.5852 -8.1987 -8.1987 -7.8626 -7.8626 -5.2489 -5.2489 -5.2280 -5.2280 -2.9066 -2.9066 -2.7148 -2.7148 -2.6259 -2.6259 -2.2102 -2.2102 4.7677 4.7677 5.0675 5.0675 6.5892 6.5892 6.9009 6.9009 k = 0.5000 0.0153-0.0000 ( 4680 PWs) bands (ev): -18.9626 -18.9626 -18.9138 -18.9138 -9.1788 -9.1788 -8.9955 -8.9955 -8.8510 -8.8510 -8.5853 -8.5853 -8.1988 -8.1988 -7.8634 -7.8634 -5.2472 -5.2472 -5.2266 -5.2266 -2.9069 -2.9069 -2.7148 -2.7148 -2.6265 -2.6265 -2.2107 -2.2107 4.7685 4.7685 5.0684 5.0684 6.5909 6.5909 6.9026 6.9026 k = 0.5000 0.0306-0.0000 ( 4676 PWs) bands (ev): -18.9624 -18.9624 -18.9138 -18.9138 -9.1796 -9.1796 -8.9972 -8.9972 -8.8502 -8.8502 -8.5855 -8.5855 -8.1992 -8.1992 -7.8657 -7.8657 -5.2418 -5.2418 -5.2222 -5.2222 -2.9079 -2.9079 -2.7149 -2.7149 -2.6284 -2.6284 -2.2121 -2.2121 4.7709 4.7709 5.0708 5.0708 6.5960 6.5960 6.9077 6.9077 k = 0.5000 0.0459-0.0000 ( 4680 PWs) bands (ev): -18.9622 -18.9622 -18.9138 -18.9138 -9.1809 -9.1809 -9.0001 -9.0001 -8.8490 -8.8490 -8.5858 -8.5858 -8.1997 -8.1997 -7.8694 -7.8694 -5.2331 -5.2331 -5.2150 -5.2150 -2.9095 -2.9095 -2.7150 -2.7150 -2.6317 -2.6317 -2.2146 -2.2146 4.7748 4.7748 5.0749 5.0749 6.6045 6.6045 6.9160 6.9160 k = 0.5000 0.0613-0.0000 ( 4682 PWs) bands (ev): -18.9618 -18.9618 -18.9139 -18.9139 -9.1827 -9.1827 -9.0041 -9.0041 -8.8473 -8.8473 -8.5862 -8.5862 -8.2005 -8.2005 -7.8746 -7.8746 -5.2210 -5.2210 -5.2051 -5.2051 -2.9118 -2.9118 -2.7151 -2.7151 -2.6362 -2.6362 -2.2180 -2.2180 4.7803 4.7803 5.0805 5.0805 6.6163 6.6163 6.8918 6.8918 k = 0.5000 0.0766-0.0000 ( 4684 PWs) bands (ev): -18.9613 -18.9613 -18.9139 -18.9139 -9.1851 -9.1851 -9.0092 -9.0092 -8.8452 -8.8452 -8.5868 -8.5868 -8.2013 -8.2013 -7.8810 -7.8810 -5.2057 -5.2057 -5.1924 -5.1924 -2.9146 -2.9146 -2.7152 -2.7152 -2.6419 -2.6419 -2.2224 -2.2224 4.7873 4.7873 5.0876 5.0876 6.6314 6.6314 6.8407 6.8407 k = 0.5000 0.0919-0.0000 ( 4682 PWs) bands (ev): -18.9608 -18.9608 -18.9140 -18.9140 -9.1879 -9.1879 -9.0153 -9.0153 -8.8426 -8.8426 -8.5875 -8.5875 -8.2023 -8.2023 -7.8887 -7.8887 -5.1874 -5.1874 -5.1773 -5.1773 -2.9179 -2.9179 -2.7152 -2.7152 -2.6488 -2.6488 -2.2277 -2.2277 4.7958 4.7958 5.0961 5.0961 6.6496 6.6496 6.7835 6.7835 k = 0.5000 0.1072-0.0000 ( 4678 PWs) bands (ev): -18.9601 -18.9601 -18.9141 -18.9141 -9.1912 -9.1912 -9.0225 -9.0225 -8.8395 -8.8395 -8.5883 -8.5883 -8.2033 -8.2033 -7.8974 -7.8974 -5.1665 -5.1665 -5.1597 -5.1597 -2.9217 -2.9217 -2.7151 -2.7151 -2.6568 -2.6568 -2.2338 -2.2338 4.8058 4.8058 5.1060 5.1060 6.6709 6.6709 6.7218 6.7218 k = 0.5000 0.1225-0.0000 ( 4674 PWs) bands (ev): -18.9594 -18.9594 -18.9142 -18.9142 -9.1949 -9.1949 -9.0305 -9.0305 -8.8360 -8.8360 -8.5894 -8.5894 -8.2044 -8.2044 -7.9070 -7.9070 -5.1432 -5.1432 -5.1398 -5.1398 -2.9259 -2.9259 -2.7149 -2.7149 -2.6659 -2.6659 -2.2409 -2.2409 4.8172 4.8172 5.1171 5.1171 6.6572 6.6572 6.6952 6.6952 k = 0.5000 0.1378-0.0000 ( 4666 PWs) bands (ev): -18.9585 -18.9585 -18.9143 -18.9143 -9.1989 -9.1989 -9.0394 -9.0394 -8.8321 -8.8321 -8.5905 -8.5905 -8.2053 -8.2053 -7.9175 -7.9175 -5.1191 -5.1191 -5.1165 -5.1165 -2.9305 -2.9305 -2.7145 -2.7145 -2.6759 -2.6759 -2.2487 -2.2487 4.8301 4.8301 5.1293 5.1293 6.5906 6.5906 6.7223 6.7223 k = 0.5000 0.1531-0.0000 ( 4672 PWs) bands (ev): -18.9576 -18.9576 -18.9145 -18.9145 -9.2034 -9.2034 -9.0491 -9.0491 -8.8277 -8.8277 -8.5918 -8.5918 -8.2063 -8.2063 -7.9286 -7.9286 -5.0952 -5.0952 -5.0893 -5.0893 -2.9354 -2.9354 -2.7139 -2.7139 -2.6869 -2.6869 -2.2573 -2.2573 4.8442 4.8442 5.1424 5.1424 6.5230 6.5230 6.7520 6.7520 k = 0.5000 0.1685-0.0000 ( 4674 PWs) bands (ev): -18.9566 -18.9566 -18.9147 -18.9147 -9.2081 -9.2081 -9.0595 -9.0595 -8.8230 -8.8230 -8.5933 -8.5933 -8.2070 -8.2070 -7.9402 -7.9402 -5.0702 -5.0702 -5.0602 -5.0602 -2.9405 -2.9405 -2.7130 -2.7130 -2.6986 -2.6986 -2.2666 -2.2666 4.8597 4.8597 5.1563 5.1563 6.4552 6.4552 6.7775 6.7775 k = 0.5000 0.1838-0.0000 ( 4674 PWs) bands (ev): -18.9556 -18.9556 -18.9149 -18.9149 -9.2131 -9.2131 -9.0705 -9.0705 -8.8179 -8.8179 -8.5950 -8.5950 -8.2076 -8.2076 -7.9521 -7.9521 -5.0439 -5.0439 -5.0298 -5.0298 -2.9458 -2.9458 -2.7117 -2.7117 -2.7111 -2.7111 -2.2765 -2.2765 4.8764 4.8764 5.1708 5.1708 6.3878 6.3878 6.7136 6.7136 k = 0.5000 0.1991-0.0000 ( 4670 PWs) bands (ev): -18.9544 -18.9544 -18.9151 -18.9151 -9.2183 -9.2183 -9.0820 -9.0820 -8.8125 -8.8125 -8.5969 -8.5969 -8.2080 -8.2080 -7.9644 -7.9644 -5.0165 -5.0165 -4.9985 -4.9985 -2.9511 -2.9511 -2.7243 -2.7243 -2.7100 -2.7100 -2.2871 -2.2871 4.8942 4.8942 5.1857 5.1857 6.3213 6.3213 6.6477 6.6477 k = 0.5000 0.2144-0.0000 ( 4666 PWs) bands (ev): -18.9532 -18.9532 -18.9154 -18.9154 -9.2236 -9.2236 -9.0939 -9.0939 -8.8068 -8.8068 -8.5990 -8.5990 -8.2081 -8.2081 -7.9767 -7.9767 -4.9883 -4.9883 -4.9666 -4.9666 -2.9564 -2.9564 -2.7379 -2.7379 -2.7078 -2.7078 -2.2982 -2.2982 4.9131 4.9131 5.2008 5.2008 6.2562 6.2562 6.5805 6.5805 k = 0.5000 0.2297-0.0000 ( 4674 PWs) bands (ev): -18.9520 -18.9520 -18.9158 -18.9158 -9.2290 -9.2290 -9.1060 -9.1060 -8.8007 -8.8007 -8.6014 -8.6014 -8.2079 -8.2079 -7.9890 -7.9890 -4.9597 -4.9597 -4.9346 -4.9346 -2.9616 -2.9616 -2.7519 -2.7519 -2.7051 -2.7051 -2.3099 -2.3099 4.9330 4.9330 5.2158 5.2158 6.1930 6.1930 6.5126 6.5126 k = 0.5000 0.2450-0.0000 ( 4678 PWs) bands (ev): -18.9507 -18.9507 -18.9161 -18.9161 -9.2344 -9.2344 -9.1184 -9.1184 -8.7944 -8.7944 -8.6039 -8.6039 -8.2074 -8.2074 -8.0013 -8.0013 -4.9307 -4.9307 -4.9026 -4.9026 -2.9666 -2.9666 -2.7664 -2.7664 -2.7018 -2.7018 -2.3221 -2.3221 4.9537 4.9537 5.2306 5.2306 6.1319 6.1319 6.4446 6.4446 k = 0.5000 0.2604-0.0000 ( 4682 PWs) bands (ev): -18.9494 -18.9494 -18.9165 -18.9165 -9.2397 -9.2397 -9.1309 -9.1309 -8.7878 -8.7878 -8.6067 -8.6067 -8.2066 -8.2066 -8.0135 -8.0135 -4.9017 -4.9017 -4.8710 -4.8710 -2.9713 -2.9713 -2.7810 -2.7810 -2.6978 -2.6978 -2.3347 -2.3347 4.9751 4.9751 5.2447 5.2447 6.0735 6.0735 6.3772 6.3772 k = 0.5000 0.2757-0.0000 ( 4674 PWs) bands (ev): -18.9480 -18.9480 -18.9170 -18.9170 -9.2449 -9.2449 -9.1433 -9.1433 -8.7810 -8.7810 -8.6097 -8.6097 -8.2054 -8.2054 -8.0254 -8.0254 -4.8730 -4.8730 -4.8402 -4.8402 -2.9757 -2.9757 -2.7957 -2.7957 -2.6931 -2.6931 -2.3477 -2.3477 4.9972 4.9972 5.2581 5.2581 6.0180 6.0180 6.3108 6.3108 k = 0.5000 0.2910-0.0000 ( 4672 PWs) bands (ev): -18.9466 -18.9466 -18.9174 -18.9174 -9.2499 -9.2499 -9.1556 -9.1556 -8.7741 -8.7741 -8.6130 -8.6130 -8.2039 -8.2039 -8.0370 -8.0370 -4.8447 -4.8447 -4.8105 -4.8105 -2.9796 -2.9796 -2.8105 -2.8105 -2.6877 -2.6877 -2.3611 -2.3611 5.0197 5.0197 5.2704 5.2704 5.9658 5.9658 6.2460 6.2460 k = 0.5000 0.3063-0.0000 ( 4678 PWs) bands (ev): -18.9452 -18.9452 -18.9180 -18.9180 -9.2547 -9.2547 -9.1677 -9.1677 -8.7670 -8.7670 -8.6166 -8.6166 -8.2021 -8.2021 -8.0483 -8.0483 -4.8171 -4.8171 -4.7820 -4.7820 -2.9830 -2.9830 -2.8251 -2.8251 -2.6815 -2.6815 -2.3748 -2.3748 5.0425 5.0425 5.2814 5.2814 5.9172 5.9172 6.1834 6.1834 k = 0.5000 0.3216-0.0000 ( 4672 PWs) bands (ev): -18.9438 -18.9438 -18.9186 -18.9186 -9.2591 -9.2591 -9.1795 -9.1795 -8.7597 -8.7597 -8.6204 -8.6204 -8.1999 -8.1999 -8.0592 -8.0592 -4.7905 -4.7905 -4.7552 -4.7552 -2.9858 -2.9858 -2.8396 -2.8396 -2.6745 -2.6745 -2.3887 -2.3887 5.0654 5.0654 5.2908 5.2908 5.8726 5.8726 6.1233 6.1233 k = 0.5000 0.3369-0.0000 ( 4680 PWs) bands (ev): -18.9423 -18.9423 -18.9192 -18.9192 -9.2631 -9.2631 -9.1908 -9.1908 -8.7524 -8.7524 -8.6245 -8.6245 -8.1974 -8.1974 -8.0698 -8.0698 -4.7651 -4.7651 -4.7302 -4.7302 -2.9880 -2.9880 -2.8539 -2.8539 -2.6667 -2.6667 -2.4029 -2.4029 5.0882 5.0882 5.2984 5.2984 5.8322 5.8322 6.0661 6.0661 k = 0.5000 0.3522-0.0000 ( 4680 PWs) bands (ev): -18.9409 -18.9409 -18.9199 -18.9199 -9.2666 -9.2666 -9.2016 -9.2016 -8.7450 -8.7450 -8.6289 -8.6289 -8.1945 -8.1945 -8.0800 -8.0800 -4.7410 -4.7410 -4.7073 -4.7073 -2.9895 -2.9895 -2.8677 -2.8677 -2.6581 -2.6581 -2.4173 -2.4173 5.1107 5.1107 5.3042 5.3042 5.7963 5.7963 6.0123 6.0123 k = 0.5000 0.3676-0.0000 ( 4692 PWs) bands (ev): -18.9394 -18.9394 -18.9207 -18.9207 -9.2696 -9.2696 -9.2120 -9.2120 -8.7375 -8.7375 -8.6336 -8.6336 -8.1913 -8.1913 -8.0897 -8.0897 -4.7186 -4.7186 -4.6867 -4.6867 -2.9902 -2.9902 -2.8811 -2.8811 -2.6487 -2.6487 -2.4319 -2.4319 5.1327 5.1327 5.3078 5.3078 5.7653 5.7653 5.9620 5.9620 k = 0.5000 0.3829-0.0000 ( 4692 PWs) bands (ev): -18.9380 -18.9380 -18.9215 -18.9215 -9.2719 -9.2719 -9.2216 -9.2216 -8.7301 -8.7301 -8.6385 -8.6385 -8.1877 -8.1877 -8.0990 -8.0990 -4.6980 -4.6980 -4.6684 -4.6684 -2.9901 -2.9901 -2.8940 -2.8940 -2.6385 -2.6385 -2.4466 -2.4466 5.1539 5.1539 5.3094 5.3094 5.7393 5.7393 5.9157 5.9157 k = 0.5000 0.3982-0.0000 ( 4688 PWs) bands (ev): -18.9366 -18.9366 -18.9223 -18.9223 -9.2736 -9.2736 -9.2306 -9.2306 -8.7226 -8.7226 -8.6437 -8.6437 -8.1837 -8.1837 -8.1079 -8.1079 -4.6793 -4.6793 -4.6527 -4.6527 -2.9891 -2.9891 -2.9063 -2.9063 -2.6276 -2.6276 -2.4614 -2.4614 5.1742 5.1742 5.3088 5.3088 5.7186 5.7186 5.8733 5.8733 k = 0.5000 0.4135-0.0000 ( 4688 PWs) bands (ev): -18.9352 -18.9352 -18.9233 -18.9233 -9.2746 -9.2746 -9.2387 -9.2387 -8.7152 -8.7152 -8.6491 -8.6491 -8.1794 -8.1794 -8.1164 -8.1164 -4.6627 -4.6627 -4.6397 -4.6397 -2.9873 -2.9873 -2.9179 -2.9179 -2.6160 -2.6160 -2.4763 -2.4763 5.1932 5.1932 5.3063 5.3063 5.7034 5.7034 5.8351 5.8351 k = 0.5000 0.4288-0.0000 ( 4680 PWs) bands (ev): -18.9338 -18.9338 -18.9242 -18.9242 -9.2748 -9.2748 -9.2462 -9.2462 -8.7079 -8.7079 -8.6548 -8.6548 -8.1747 -8.1747 -8.1244 -8.1244 -4.6485 -4.6485 -4.6295 -4.6295 -2.9845 -2.9845 -2.9287 -2.9287 -2.6037 -2.6037 -2.4912 -2.4912 5.2110 5.2110 5.3018 5.3018 5.6936 5.6936 5.8010 5.8010 k = 0.5000 0.4441-0.0000 ( 4672 PWs) bands (ev): -18.9324 -18.9324 -18.9252 -18.9252 -9.2742 -9.2742 -9.2527 -9.2527 -8.7007 -8.7007 -8.6607 -8.6607 -8.1697 -8.1697 -8.1320 -8.1320 -4.6366 -4.6366 -4.6220 -4.6220 -2.9808 -2.9808 -2.9388 -2.9388 -2.5909 -2.5909 -2.5060 -2.5060 5.2274 5.2274 5.2956 5.2956 5.6895 5.6895 5.7713 5.7713 k = 0.5000 0.4594-0.0000 ( 4668 PWs) bands (ev): -18.9311 -18.9311 -18.9263 -18.9263 -9.2727 -9.2727 -9.2585 -9.2585 -8.6936 -8.6936 -8.6668 -8.6668 -8.1644 -8.1644 -8.1392 -8.1392 -4.6274 -4.6274 -4.6175 -4.6175 -2.9761 -2.9761 -2.9480 -2.9480 -2.5776 -2.5776 -2.5208 -2.5208 5.2423 5.2423 5.2878 5.2878 5.6907 5.6907 5.7459 5.7459 k = 0.5000 0.4748-0.0000 ( 4664 PWs) bands (ev): -18.9298 -18.9298 -18.9274 -18.9274 -9.2705 -9.2705 -9.2633 -9.2633 -8.6866 -8.6866 -8.6732 -8.6732 -8.1586 -8.1586 -8.1461 -8.1461 -4.6207 -4.6207 -4.6157 -4.6157 -2.9705 -2.9705 -2.9564 -2.9564 -2.5638 -2.5638 -2.5354 -2.5354 5.2558 5.2558 5.2785 5.2785 5.6971 5.6971 5.7250 5.7250 k = 0.5000 0.4901-0.0000 ( 4664 PWs) bands (ev): -18.9286 -18.9286 -18.9286 -18.9286 -9.2673 -9.2673 -9.2673 -9.2673 -8.6798 -8.6798 -8.6798 -8.6798 -8.1525 -8.1525 -8.1525 -8.1525 -4.6168 -4.6168 -4.6168 -4.6168 -2.9639 -2.9639 -2.9639 -2.9639 -2.5498 -2.5498 -2.5498 -2.5498 5.2678 5.2678 5.2678 5.2678 5.7087 5.7087 5.7087 5.7087 k = 0.5000 0.4901-0.0000 ( 4664 PWs) bands (ev): -18.9286 -18.9286 -18.9286 -18.9286 -9.2673 -9.2673 -9.2673 -9.2673 -8.6798 -8.6798 -8.6798 -8.6798 -8.1525 -8.1525 -8.1525 -8.1525 -4.6168 -4.6168 -4.6168 -4.6168 -2.9639 -2.9639 -2.9639 -2.9639 -2.5498 -2.5498 -2.5498 -2.5498 5.2678 5.2678 5.2678 5.2678 5.7087 5.7087 5.7087 5.7087 k = 0.4848 0.4901-0.0000 ( 4672 PWs) bands (ev): -18.9286 -18.9286 -18.9286 -18.9286 -9.2669 -9.2669 -9.2669 -9.2669 -8.6799 -8.6799 -8.6799 -8.6799 -8.1529 -8.1529 -8.1529 -8.1529 -4.6170 -4.6170 -4.6170 -4.6170 -2.9637 -2.9637 -2.9637 -2.9637 -2.5490 -2.5490 -2.5490 -2.5490 5.2540 5.2540 5.2541 5.2541 5.7204 5.7204 5.7205 5.7205 k = 0.4697 0.4901-0.0000 ( 4674 PWs) bands (ev): -18.9287 -18.9287 -18.9287 -18.9287 -9.2657 -9.2657 -9.2657 -9.2657 -8.6801 -8.6801 -8.6801 -8.6801 -8.1541 -8.1541 -8.1541 -8.1541 -4.6174 -4.6174 -4.6173 -4.6173 -2.9631 -2.9631 -2.9631 -2.9631 -2.5467 -2.5467 -2.5467 -2.5467 5.2165 5.2165 5.2166 5.2166 5.7517 5.7517 5.7519 5.7519 k = 0.4545 0.4901-0.0000 ( 4666 PWs) bands (ev): -18.9288 -18.9288 -18.9288 -18.9288 -9.2636 -9.2636 -9.2636 -9.2636 -8.6804 -8.6804 -8.6804 -8.6804 -8.1559 -8.1559 -8.1559 -8.1559 -4.6180 -4.6180 -4.6180 -4.6180 -2.9620 -2.9620 -2.9620 -2.9620 -2.5429 -2.5429 -2.5429 -2.5429 5.1632 5.1632 5.1633 5.1633 5.7946 5.7946 5.7949 5.7949 k = 0.4394 0.4901-0.0000 ( 4668 PWs) bands (ev): -18.9289 -18.9289 -18.9289 -18.9289 -9.2607 -9.2607 -9.2607 -9.2607 -8.6808 -8.6808 -8.6808 -8.6808 -8.1585 -8.1585 -8.1585 -8.1585 -4.6189 -4.6189 -4.6188 -4.6188 -2.9606 -2.9606 -2.9606 -2.9606 -2.5377 -2.5377 -2.5376 -2.5376 5.1005 5.1005 5.1007 5.1007 5.8422 5.8422 5.8425 5.8425 k = 0.4242 0.4901-0.0000 ( 4664 PWs) bands (ev): -18.9291 -18.9291 -18.9291 -18.9291 -9.2570 -9.2570 -9.2570 -9.2570 -8.6813 -8.6813 -8.6813 -8.6813 -8.1618 -8.1618 -8.1618 -8.1618 -4.6200 -4.6200 -4.6199 -4.6199 -2.9587 -2.9587 -2.9587 -2.9587 -2.5310 -2.5310 -2.5309 -2.5309 5.0325 5.0325 5.0327 5.0327 5.8900 5.8900 5.8903 5.8903 k = 0.4091 0.4901-0.0000 ( 4660 PWs) bands (ev): -18.9293 -18.9293 -18.9293 -18.9293 -9.2526 -9.2526 -9.2525 -9.2525 -8.6820 -8.6820 -8.6820 -8.6820 -8.1658 -8.1658 -8.1658 -8.1658 -4.6213 -4.6213 -4.6213 -4.6213 -2.9565 -2.9565 -2.9565 -2.9565 -2.5229 -2.5229 -2.5229 -2.5229 4.9618 4.9618 4.9620 4.9620 5.9349 5.9349 5.9354 5.9354 k = 0.3939 0.4901-0.0000 ( 4664 PWs) bands (ev): -18.9296 -18.9296 -18.9296 -18.9296 -9.2474 -9.2474 -9.2473 -9.2473 -8.6827 -8.6827 -8.6827 -8.6827 -8.1705 -8.1705 -8.1705 -8.1705 -4.6229 -4.6229 -4.6228 -4.6228 -2.9539 -2.9539 -2.9539 -2.9539 -2.5135 -2.5135 -2.5135 -2.5135 4.8898 4.8898 4.8900 4.8900 5.9749 5.9749 5.9754 5.9754 k = 0.3788 0.4901-0.0000 ( 4662 PWs) bands (ev): -18.9299 -18.9299 -18.9299 -18.9299 -9.2414 -9.2414 -9.2414 -9.2414 -8.6835 -8.6835 -8.6835 -8.6835 -8.1759 -8.1759 -8.1758 -8.1758 -4.6246 -4.6246 -4.6246 -4.6246 -2.9509 -2.9509 -2.9509 -2.9509 -2.5030 -2.5030 -2.5029 -2.5029 4.8177 4.8177 4.8178 4.8178 6.0084 6.0084 6.0088 6.0088 k = 0.3636 0.4901-0.0000 ( 4662 PWs) bands (ev): -18.9302 -18.9302 -18.9302 -18.9302 -9.2348 -9.2348 -9.2348 -9.2348 -8.6844 -8.6844 -8.6844 -8.6844 -8.1818 -8.1818 -8.1818 -8.1818 -4.6265 -4.6265 -4.6265 -4.6265 -2.9477 -2.9477 -2.9477 -2.9477 -2.4913 -2.4913 -2.4912 -2.4912 4.7461 4.7461 4.7462 4.7462 6.0339 6.0339 6.0344 6.0344 k = 0.3485 0.4901-0.0000 ( 4668 PWs) bands (ev): -18.9306 -18.9306 -18.9306 -18.9306 -9.2276 -9.2276 -9.2275 -9.2275 -8.6855 -8.6855 -8.6855 -8.6855 -8.1883 -8.1883 -8.1883 -8.1883 -4.6286 -4.6286 -4.6285 -4.6285 -2.9442 -2.9442 -2.9442 -2.9442 -2.4786 -2.4786 -2.4785 -2.4785 4.6756 4.6756 4.6758 4.6758 6.0508 6.0508 6.0512 6.0512 k = 0.3333 0.4901-0.0000 ( 4670 PWs) bands (ev): -18.9309 -18.9309 -18.9309 -18.9309 -9.2197 -9.2197 -9.2197 -9.2197 -8.6865 -8.6865 -8.6865 -8.6865 -8.1954 -8.1954 -8.1953 -8.1953 -4.6308 -4.6308 -4.6307 -4.6307 -2.9404 -2.9404 -2.9404 -2.9404 -2.4649 -2.4649 -2.4649 -2.4649 4.6067 4.6067 4.6068 4.6068 6.0583 6.0583 6.0587 6.0587 k = 0.3182 0.4901-0.0000 ( 4652 PWs) bands (ev): -18.9313 -18.9313 -18.9313 -18.9313 -9.2113 -9.2113 -9.2112 -9.2112 -8.6876 -8.6876 -8.6876 -8.6876 -8.2029 -8.2029 -8.2029 -8.2029 -4.6330 -4.6330 -4.6330 -4.6330 -2.9364 -2.9364 -2.9364 -2.9364 -2.4505 -2.4505 -2.4504 -2.4504 4.5397 4.5397 4.5398 4.5398 6.0565 6.0565 6.0569 6.0569 k = 0.3030 0.4901-0.0000 ( 4652 PWs) bands (ev): -18.9317 -18.9317 -18.9317 -18.9317 -9.2024 -9.2024 -9.2023 -9.2023 -8.6888 -8.6888 -8.6888 -8.6888 -8.2109 -8.2109 -8.2109 -8.2109 -4.6355 -4.6355 -4.6354 -4.6354 -2.9323 -2.9323 -2.9323 -2.9323 -2.4354 -2.4354 -2.4353 -2.4353 4.4750 4.4750 4.4751 4.4751 6.0455 6.0455 6.0458 6.0458 k = 0.2879 0.4901-0.0000 ( 4660 PWs) bands (ev): -18.9322 -18.9322 -18.9322 -18.9322 -9.1931 -9.1931 -9.1930 -9.1930 -8.6900 -8.6900 -8.6900 -8.6900 -8.2193 -8.2193 -8.2192 -8.2192 -4.6379 -4.6379 -4.6379 -4.6379 -2.9280 -2.9280 -2.9280 -2.9280 -2.4197 -2.4197 -2.4197 -2.4197 4.4127 4.4127 4.4128 4.4128 6.0260 6.0260 6.0263 6.0263 k = 0.2727 0.4901-0.0000 ( 4664 PWs) bands (ev): -18.9326 -18.9326 -18.9326 -18.9326 -9.1834 -9.1834 -9.1833 -9.1833 -8.6912 -8.6912 -8.6912 -8.6912 -8.2281 -8.2281 -8.2280 -8.2280 -4.6404 -4.6404 -4.6404 -4.6404 -2.9236 -2.9236 -2.9236 -2.9236 -2.4037 -2.4037 -2.4037 -2.4037 4.3531 4.3531 4.3532 4.3532 5.9990 5.9990 5.9993 5.9993 k = 0.2576 0.4901-0.0000 ( 4666 PWs) bands (ev): -18.9330 -18.9330 -18.9330 -18.9330 -9.1734 -9.1734 -9.1733 -9.1733 -8.6925 -8.6925 -8.6925 -8.6925 -8.2370 -8.2370 -8.2370 -8.2370 -4.6430 -4.6430 -4.6429 -4.6429 -2.9192 -2.9192 -2.9192 -2.9192 -2.3874 -2.3874 -2.3874 -2.3874 4.2964 4.2964 4.2965 4.2965 5.9655 5.9655 5.9658 5.9658 k = 0.2424 0.4901-0.0000 ( 4654 PWs) bands (ev): -18.9335 -18.9335 -18.9335 -18.9335 -9.1631 -9.1631 -9.1631 -9.1631 -8.6938 -8.6938 -8.6937 -8.6937 -8.2462 -8.2462 -8.2461 -8.2461 -4.6455 -4.6455 -4.6454 -4.6454 -2.9147 -2.9147 -2.9147 -2.9147 -2.3710 -2.3710 -2.3710 -2.3710 4.2427 4.2427 4.2428 4.2428 5.9269 5.9269 5.9272 5.9272 k = 0.2273 0.4901-0.0000 ( 4654 PWs) bands (ev): -18.9339 -18.9339 -18.9339 -18.9339 -9.1528 -9.1528 -9.1527 -9.1527 -8.6950 -8.6950 -8.6950 -8.6950 -8.2556 -8.2556 -8.2555 -8.2555 -4.6480 -4.6480 -4.6480 -4.6480 -2.9102 -2.9102 -2.9102 -2.9102 -2.3547 -2.3547 -2.3546 -2.3546 4.1922 4.1922 4.1923 4.1923 5.8844 5.8844 5.8846 5.8846 k = 0.2121 0.4901-0.0000 ( 4662 PWs) bands (ev): -18.9344 -18.9344 -18.9344 -18.9344 -9.1423 -9.1423 -9.1423 -9.1423 -8.6963 -8.6963 -8.6963 -8.6963 -8.2649 -8.2649 -8.2649 -8.2649 -4.6505 -4.6505 -4.6504 -4.6504 -2.9058 -2.9058 -2.9058 -2.9058 -2.3385 -2.3385 -2.3385 -2.3385 4.1449 4.1449 4.1449 4.1449 5.8392 5.8392 5.8394 5.8394 k = 0.1970 0.4901-0.0000 ( 4658 PWs) bands (ev): -18.9348 -18.9348 -18.9348 -18.9348 -9.1319 -9.1319 -9.1319 -9.1319 -8.6975 -8.6975 -8.6975 -8.6975 -8.2743 -8.2743 -8.2742 -8.2742 -4.6529 -4.6529 -4.6528 -4.6528 -2.9015 -2.9015 -2.9015 -2.9015 -2.3227 -2.3227 -2.3226 -2.3226 4.1009 4.1009 4.1009 4.1009 5.7924 5.7924 5.7926 5.7926 k = 0.1818 0.4901-0.0000 ( 4674 PWs) bands (ev): -18.9352 -18.9352 -18.9352 -18.9352 -9.1217 -9.1217 -9.1216 -9.1216 -8.6987 -8.6987 -8.6987 -8.6987 -8.2835 -8.2835 -8.2834 -8.2834 -4.6552 -4.6552 -4.6552 -4.6552 -2.8973 -2.8973 -2.8973 -2.8973 -2.3074 -2.3074 -2.3073 -2.3073 4.0603 4.0603 4.0603 4.0603 5.7452 5.7452 5.7453 5.7453 k = 0.1667 0.4901-0.0000 ( 4682 PWs) bands (ev): -18.9356 -18.9356 -18.9356 -18.9356 -9.1117 -9.1117 -9.1117 -9.1117 -8.6998 -8.6998 -8.6998 -8.6998 -8.2926 -8.2926 -8.2925 -8.2925 -4.6574 -4.6574 -4.6574 -4.6574 -2.8934 -2.8934 -2.8934 -2.8934 -2.2926 -2.2926 -2.2926 -2.2926 4.0230 4.0230 4.0231 4.0231 5.6984 5.6984 5.6985 5.6985 k = 0.1515 0.4901-0.0000 ( 4690 PWs) bands (ev): -18.9360 -18.9360 -18.9360 -18.9360 -9.1021 -9.1021 -9.1020 -9.1020 -8.7009 -8.7009 -8.7009 -8.7009 -8.3013 -8.3013 -8.3012 -8.3012 -4.6595 -4.6595 -4.6595 -4.6595 -2.8896 -2.8896 -2.8896 -2.8896 -2.2787 -2.2787 -2.2787 -2.2787 3.9892 3.9892 3.9892 3.9892 5.6529 5.6529 5.6531 5.6531 k = 0.1364 0.4901-0.0000 ( 4688 PWs) bands (ev): -18.9363 -18.9363 -18.9363 -18.9363 -9.0928 -9.0928 -9.0928 -9.0928 -8.7019 -8.7019 -8.7019 -8.7019 -8.3096 -8.3096 -8.3095 -8.3095 -4.6615 -4.6615 -4.6615 -4.6615 -2.8861 -2.8861 -2.8861 -2.8861 -2.2656 -2.2656 -2.2656 -2.2656 3.9588 3.9588 3.9588 3.9588 5.6096 5.6096 5.6097 5.6097 k = 0.1212 0.4901-0.0000 ( 4688 PWs) bands (ev): -18.9366 -18.9366 -18.9366 -18.9366 -9.0842 -9.0842 -9.0841 -9.0841 -8.7028 -8.7028 -8.7028 -8.7028 -8.3174 -8.3174 -8.3173 -8.3173 -4.6633 -4.6633 -4.6632 -4.6632 -2.8828 -2.8828 -2.8828 -2.8828 -2.2536 -2.2536 -2.2535 -2.2535 3.9318 3.9318 3.9318 3.9318 5.5690 5.5690 5.5691 5.5691 k = 0.1061 0.4901-0.0000 ( 4676 PWs) bands (ev): -18.9369 -18.9369 -18.9369 -18.9369 -9.0762 -9.0762 -9.0762 -9.0762 -8.7036 -8.7036 -8.7036 -8.7036 -8.3246 -8.3246 -8.3245 -8.3245 -4.6649 -4.6649 -4.6648 -4.6648 -2.8798 -2.8798 -2.8798 -2.8798 -2.2426 -2.2426 -2.2426 -2.2426 3.9081 3.9081 3.9081 3.9081 5.5318 5.5318 5.5319 5.5319 k = 0.0909 0.4901-0.0000 ( 4684 PWs) bands (ev): -18.9372 -18.9372 -18.9372 -18.9372 -9.0691 -9.0691 -9.0690 -9.0690 -8.7043 -8.7043 -8.7043 -8.7043 -8.3311 -8.3311 -8.3311 -8.3311 -4.6663 -4.6663 -4.6663 -4.6663 -2.8773 -2.8773 -2.8773 -2.8773 -2.2329 -2.2329 -2.2329 -2.2329 3.8877 3.8877 3.8877 3.8877 5.4985 5.4985 5.4986 5.4986 k = 0.0758 0.4901-0.0000 ( 4676 PWs) bands (ev): -18.9374 -18.9374 -18.9374 -18.9374 -9.0628 -9.0628 -9.0627 -9.0627 -8.7049 -8.7049 -8.7049 -8.7049 -8.3368 -8.3368 -8.3367 -8.3367 -4.6675 -4.6675 -4.6675 -4.6675 -2.8750 -2.8750 -2.8750 -2.8750 -2.2246 -2.2246 -2.2245 -2.2245 3.8706 3.8706 3.8706 3.8706 5.4696 5.4696 5.4696 5.4696 k = 0.0606 0.4901-0.0000 ( 4680 PWs) bands (ev): -18.9376 -18.9376 -18.9376 -18.9376 -9.0575 -9.0575 -9.0574 -9.0574 -8.7054 -8.7054 -8.7054 -8.7054 -8.3416 -8.3416 -8.3415 -8.3415 -4.6685 -4.6685 -4.6685 -4.6685 -2.8731 -2.8731 -2.8731 -2.8731 -2.2176 -2.2176 -2.2176 -2.2176 3.8566 3.8566 3.8566 3.8566 5.4454 5.4454 5.4454 5.4454 k = 0.0455 0.4901-0.0000 ( 4682 PWs) bands (ev): -18.9377 -18.9377 -18.9377 -18.9377 -9.0533 -9.0533 -9.0532 -9.0532 -8.7059 -8.7059 -8.7059 -8.7059 -8.3454 -8.3454 -8.3454 -8.3454 -4.6693 -4.6693 -4.6693 -4.6693 -2.8717 -2.8717 -2.8717 -2.8717 -2.2121 -2.2121 -2.2121 -2.2121 3.8459 3.8459 3.8459 3.8459 5.4262 5.4262 5.4262 5.4262 k = 0.0303 0.4901-0.0000 ( 4668 PWs) bands (ev): -18.9378 -18.9378 -18.9378 -18.9378 -9.0502 -9.0502 -9.0502 -9.0502 -8.7061 -8.7061 -8.7061 -8.7061 -8.3482 -8.3482 -8.3481 -8.3481 -4.6699 -4.6699 -4.6699 -4.6699 -2.8706 -2.8706 -2.8706 -2.8706 -2.2081 -2.2081 -2.2081 -2.2081 3.8382 3.8382 3.8382 3.8382 5.4124 5.4124 5.4124 5.4124 k = 0.0152 0.4901-0.0000 ( 4660 PWs) bands (ev): -18.9379 -18.9379 -18.9379 -18.9379 -9.0483 -9.0483 -9.0483 -9.0483 -8.7063 -8.7063 -8.7063 -8.7063 -8.3498 -8.3498 -8.3498 -8.3498 -4.6702 -4.6702 -4.6702 -4.6702 -2.8699 -2.8699 -2.8699 -2.8699 -2.2057 -2.2057 -2.2057 -2.2057 3.8336 3.8336 3.8336 3.8336 5.4040 5.4040 5.4040 5.4040 k = 0.0000 0.4901-0.0000 ( 4656 PWs) bands (ev): -18.9379 -18.9379 -18.9379 -18.9379 -9.0477 -9.0477 -9.0477 -9.0477 -8.7063 -8.7063 -8.7063 -8.7063 -8.3504 -8.3504 -8.3504 -8.3504 -4.6703 -4.6703 -4.6703 -4.6703 -2.8697 -2.8697 -2.8697 -2.8697 -2.2049 -2.2049 -2.2049 -2.2049 3.8321 3.8321 3.8321 3.8321 5.4012 5.4012 5.4012 5.4012 k = 0.0000 0.4901-0.0000 ( 4656 PWs) bands (ev): -18.9379 -18.9379 -18.9379 -18.9379 -9.0477 -9.0477 -9.0477 -9.0477 -8.7063 -8.7063 -8.7063 -8.7063 -8.3504 -8.3504 -8.3504 -8.3504 -4.6703 -4.6703 -4.6703 -4.6703 -2.8697 -2.8697 -2.8697 -2.8697 -2.2049 -2.2049 -2.2049 -2.2049 3.8321 3.8321 3.8321 3.8321 5.4012 5.4012 5.4012 5.4012 k = 0.0000 0.4748-0.0000 ( 4668 PWs) bands (ev): -18.9408 -18.9408 -18.9350 -18.9350 -9.0487 -9.0487 -9.0459 -9.0459 -8.7177 -8.7177 -8.6952 -8.6952 -8.3549 -8.3549 -8.3453 -8.3453 -4.6853 -4.6853 -4.6585 -4.6585 -2.8732 -2.8732 -2.8654 -2.8654 -2.2235 -2.2235 -2.1863 -2.1863 3.8206 3.8206 3.8454 3.8454 5.3608 5.3608 5.4454 5.4454 k = 0.0000 0.4594-0.0000 ( 4660 PWs) bands (ev): -18.9437 -18.9437 -18.9323 -18.9323 -9.0487 -9.0487 -9.0432 -9.0432 -8.7290 -8.7290 -8.6842 -8.6842 -8.3588 -8.3588 -8.3396 -8.3396 -4.7033 -4.7033 -4.6498 -4.6498 -2.8758 -2.8758 -2.8602 -2.8602 -2.2421 -2.2421 -2.1677 -2.1677 3.8107 3.8107 3.8606 3.8606 5.3244 5.3244 5.4933 5.4933 k = 0.0000 0.4441-0.0000 ( 4668 PWs) bands (ev): -18.9466 -18.9466 -18.9295 -18.9295 -9.0480 -9.0480 -9.0398 -9.0398 -8.7406 -8.7406 -8.6735 -8.6735 -8.3620 -8.3620 -8.3335 -8.3335 -4.7242 -4.7242 -4.6443 -4.6443 -2.8775 -2.8775 -2.8543 -2.8543 -2.2605 -2.2605 -2.1493 -2.1493 3.8025 3.8025 3.8777 3.8777 5.2923 5.2923 5.5448 5.5448 k = 0.0000 0.4288-0.0000 ( 4664 PWs) bands (ev): -18.9496 -18.9496 -18.9269 -18.9269 -9.0463 -9.0463 -9.0356 -9.0356 -8.7521 -8.7521 -8.6630 -8.6630 -8.3645 -8.3645 -8.3268 -8.3268 -4.7480 -4.7480 -4.6419 -4.6419 -2.8783 -2.8783 -2.8475 -2.8475 -2.2788 -2.2788 -2.1309 -2.1309 3.7956 3.7956 3.8967 3.8967 5.2647 5.2647 5.5995 5.5995 k = 0.0000 0.4135-0.0000 ( 4652 PWs) bands (ev): -18.9525 -18.9525 -18.9243 -18.9243 -9.0437 -9.0437 -9.0308 -9.0308 -8.7636 -8.7636 -8.6527 -8.6527 -8.3661 -8.3661 -8.3198 -8.3198 -4.7744 -4.7744 -4.6426 -4.6426 -2.8783 -2.8783 -2.8400 -2.8400 -2.2967 -2.2967 -2.1127 -2.1127 3.7899 3.7899 3.9174 3.9174 5.2417 5.2417 5.6575 5.6575 k = 0.0000 0.3982-0.0000 ( 4656 PWs) bands (ev): -18.9555 -18.9555 -18.9217 -18.9217 -9.0403 -9.0403 -9.0254 -9.0254 -8.7751 -8.7751 -8.6427 -8.6427 -8.3669 -8.3669 -8.3123 -8.3123 -4.8034 -4.8034 -4.6464 -4.6464 -2.8774 -2.8774 -2.8319 -2.8319 -2.3145 -2.3145 -2.0947 -2.0947 3.7853 3.7853 3.9398 3.9398 5.2237 5.2237 5.7184 5.7184 k = 0.0000 0.3829-0.0000 ( 4656 PWs) bands (ev): -18.9585 -18.9585 -18.9193 -18.9193 -9.0361 -9.0361 -9.0195 -9.0195 -8.7866 -8.7866 -8.6330 -8.6330 -8.3669 -8.3669 -8.3045 -8.3045 -4.8347 -4.8347 -4.6531 -4.6531 -2.8757 -2.8757 -2.8231 -2.8231 -2.3318 -2.3318 -2.0769 -2.0769 3.7815 3.7815 3.9635 3.9635 5.2108 5.2108 5.7822 5.7822 k = 0.0000 0.3676-0.0000 ( 4660 PWs) bands (ev): -18.9615 -18.9615 -18.9169 -18.9169 -9.0311 -9.0311 -9.0131 -9.0131 -8.7980 -8.7980 -8.6236 -8.6236 -8.3658 -8.3658 -8.2963 -8.2963 -4.8682 -4.8682 -4.6627 -4.6627 -2.8731 -2.8731 -2.8138 -2.8138 -2.3488 -2.3488 -2.0595 -2.0595 3.7783 3.7783 3.9884 3.9884 5.2034 5.2034 5.8486 5.8486 k = 0.0000 0.3522-0.0000 ( 4662 PWs) bands (ev): -18.9644 -18.9644 -18.9147 -18.9147 -9.0255 -9.0255 -9.0065 -9.0065 -8.8093 -8.8093 -8.6146 -8.6146 -8.3638 -8.3638 -8.2878 -8.2878 -4.9036 -4.9036 -4.6750 -4.6750 -2.8699 -2.8699 -2.8040 -2.8040 -2.3653 -2.3653 -2.0423 -2.0423 3.7757 3.7757 4.0141 4.0141 5.2018 5.2018 5.9175 5.9175 k = 0.0000 0.3369-0.0000 ( 4662 PWs) bands (ev): -18.9674 -18.9674 -18.9125 -18.9125 -9.0191 -9.0191 -8.9997 -8.9997 -8.8203 -8.8203 -8.6059 -8.6059 -8.3607 -8.3607 -8.2790 -8.2790 -4.9407 -4.9407 -4.6897 -4.6897 -2.8659 -2.8659 -2.7937 -2.7937 -2.3813 -2.3813 -2.0255 -2.0255 3.7734 3.7734 4.0402 4.0402 5.2062 5.2062 5.9886 5.9886 k = 0.0000 0.3216-0.0000 ( 4658 PWs) bands (ev): -18.9702 -18.9702 -18.9104 -18.9104 -9.0122 -9.0122 -8.9927 -8.9927 -8.8312 -8.8312 -8.5975 -8.5975 -8.3565 -8.3565 -8.2699 -8.2699 -4.9793 -4.9793 -4.7068 -4.7068 -2.8612 -2.8612 -2.7832 -2.7832 -2.3966 -2.3966 -2.0090 -2.0090 3.7713 3.7713 4.0664 4.0664 5.2168 5.2168 6.0617 6.0617 k = 0.0000 0.3063-0.0000 ( 4652 PWs) bands (ev): -18.9730 -18.9730 -18.9084 -18.9084 -9.0047 -9.0047 -8.9858 -8.9858 -8.8419 -8.8419 -8.5896 -8.5896 -8.3513 -8.3513 -8.2606 -8.2606 -5.0191 -5.0191 -4.7260 -4.7260 -2.8560 -2.8560 -2.7723 -2.7723 -2.4114 -2.4114 -1.9930 -1.9930 3.7693 3.7693 4.0924 4.0924 5.2340 5.2340 6.1367 6.1367 k = 0.0000 0.2910-0.0000 ( 4648 PWs) bands (ev): -18.9758 -18.9758 -18.9065 -18.9065 -8.9969 -8.9969 -8.9789 -8.9789 -8.8523 -8.8523 -8.5820 -8.5820 -8.3449 -8.3449 -8.2511 -8.2511 -5.0598 -5.0598 -4.7470 -4.7470 -2.8502 -2.8502 -2.7612 -2.7612 -2.4255 -2.4255 -1.9774 -1.9774 3.7673 3.7673 4.1176 4.1176 5.2577 5.2577 6.2133 6.2133 k = 0.0000 0.2757-0.0000 ( 4648 PWs) bands (ev): -18.9784 -18.9784 -18.9046 -18.9046 -8.9887 -8.9887 -8.9722 -8.9722 -8.8623 -8.8623 -8.5748 -8.5748 -8.3375 -8.3375 -8.2415 -8.2415 -5.1012 -5.1012 -4.7695 -4.7695 -2.8440 -2.8440 -2.7500 -2.7500 -2.4390 -2.4390 -1.9622 -1.9622 3.7653 3.7653 4.1419 4.1419 5.2881 5.2881 6.2911 6.2911 k = 0.0000 0.2604-0.0000 ( 4656 PWs) bands (ev): -18.9811 -18.9811 -18.9029 -18.9029 -8.9803 -8.9803 -8.9658 -8.9658 -8.8721 -8.8721 -8.5680 -8.5680 -8.3290 -8.3290 -8.2317 -8.2317 -5.1429 -5.1429 -4.7934 -4.7934 -2.8374 -2.8374 -2.7389 -2.7389 -2.4517 -2.4517 -1.9476 -1.9476 3.7632 3.7632 4.1650 4.1650 5.3252 5.3252 6.3699 6.3699 k = 0.0000 0.2450-0.0000 ( 4664 PWs) bands (ev): -18.9836 -18.9836 -18.9013 -18.9013 -8.9718 -8.9718 -8.9598 -8.9598 -8.8815 -8.8815 -8.5616 -8.5616 -8.3196 -8.3196 -8.2218 -8.2218 -5.1848 -5.1848 -4.8183 -4.8183 -2.8306 -2.8306 -2.7278 -2.7278 -2.4638 -2.4638 -1.9336 -1.9336 3.7610 3.7610 4.1867 4.1867 5.3687 5.3687 6.4494 6.4494 k = 0.0000 0.2297-0.0000 ( 4660 PWs) bands (ev): -18.9860 -18.9860 -18.8998 -18.8998 -8.9632 -8.9632 -8.9541 -8.9541 -8.8904 -8.8904 -8.5557 -8.5557 -8.3093 -8.3093 -8.2119 -8.2119 -5.2264 -5.2264 -4.8438 -4.8438 -2.8235 -2.8235 -2.7168 -2.7168 -2.4750 -2.4750 -1.9201 -1.9201 3.7587 3.7587 4.2068 4.2068 5.4184 5.4184 6.5292 6.5292 k = 0.0000 0.2144-0.0000 ( 4664 PWs) bands (ev): -18.9883 -18.9883 -18.8984 -18.8984 -8.9548 -8.9548 -8.9488 -8.9488 -8.8988 -8.8988 -8.5500 -8.5500 -8.2982 -8.2982 -8.2021 -8.2021 -5.2674 -5.2674 -4.8697 -4.8697 -2.8164 -2.8164 -2.7060 -2.7060 -2.4855 -2.4855 -1.9073 -1.9073 3.7562 3.7562 4.2255 4.2255 5.4739 5.4739 6.6089 6.6089 k = 0.0000 0.1991-0.0000 ( 4654 PWs) bands (ev): -18.9905 -18.9905 -18.8971 -18.8971 -8.9465 -8.9465 -8.9437 -8.9437 -8.9068 -8.9068 -8.5448 -8.5448 -8.2866 -8.2866 -8.1923 -8.1923 -5.3076 -5.3076 -4.8957 -4.8957 -2.8091 -2.8091 -2.6956 -2.6956 -2.4953 -2.4953 -1.8951 -1.8951 3.7537 3.7537 4.2426 4.2426 5.5347 5.5347 6.6880 6.6880 k = 0.0000 0.1838-0.0000 ( 4652 PWs) bands (ev): -18.9925 -18.9925 -18.8959 -18.8959 -8.9403 -8.9403 -8.9376 -8.9376 -8.9143 -8.9143 -8.5400 -8.5400 -8.2745 -8.2745 -8.1827 -8.1827 -5.3465 -5.3465 -4.9214 -4.9214 -2.8020 -2.8020 -2.6855 -2.6855 -2.5043 -2.5043 -1.8836 -1.8836 3.7512 3.7512 4.2582 4.2582 5.6003 5.6003 6.7660 6.7660 k = 0.0000 0.1685-0.0000 ( 4656 PWs) bands (ev): -18.9944 -18.9944 -18.8947 -18.8947 -8.9364 -8.9364 -8.9301 -8.9301 -8.9208 -8.9208 -8.5357 -8.5357 -8.2621 -8.2621 -8.1734 -8.1734 -5.3840 -5.3840 -4.9465 -4.9465 -2.7951 -2.7951 -2.6760 -2.6760 -2.5125 -2.5125 -1.8729 -1.8729 3.7486 3.7486 4.2724 4.2724 5.6700 5.6700 6.8424 6.8424 k = 0.0000 0.1531-0.0000 ( 4653 PWs) bands (ev): -18.9962 -18.9962 -18.8937 -18.8937 -8.9341 -8.9341 -8.9269 -8.9269 -8.9218 -8.9218 -8.5317 -8.5317 -8.2498 -8.2498 -8.1644 -8.1644 -5.4195 -5.4195 -4.9707 -4.9707 -2.7883 -2.7883 -2.6669 -2.6669 -2.5200 -2.5200 -1.8630 -1.8630 3.7460 3.7460 4.2852 4.2852 5.7431 5.7431 6.9164 6.9164 k = 0.0000 0.1378-0.0000 ( 4649 PWs) bands (ev): -18.9978 -18.9978 -18.8928 -18.8928 -8.9362 -8.9362 -8.9274 -8.9274 -8.9152 -8.9152 -8.5281 -8.5281 -8.2376 -8.2376 -8.1559 -8.1559 -5.4530 -5.4530 -4.9937 -4.9937 -2.7820 -2.7820 -2.6585 -2.6585 -2.5267 -2.5267 -1.8539 -1.8539 3.7436 3.7436 4.2967 4.2967 5.8188 5.8188 6.9063 6.9063 k = 0.0000 0.1225-0.0000 ( 4651 PWs) bands (ev): -18.9993 -18.9993 -18.8920 -18.8920 -8.9408 -8.9408 -8.9255 -8.9255 -8.9088 -8.9088 -8.5249 -8.5249 -8.2258 -8.2258 -8.1479 -8.1479 -5.4840 -5.4840 -5.0152 -5.0152 -2.7760 -2.7760 -2.6507 -2.6507 -2.5327 -2.5327 -1.8457 -1.8457 3.7412 3.7412 4.3070 4.3070 5.8961 5.8961 6.8859 6.8859 k = 0.0000 0.1072-0.0000 ( 4659 PWs) bands (ev): -19.0006 -19.0006 -18.8913 -18.8913 -8.9454 -8.9454 -8.9235 -8.9235 -8.9030 -8.9030 -8.5220 -8.5220 -8.2148 -8.2148 -8.1406 -8.1406 -5.5121 -5.5121 -5.0349 -5.0349 -2.7706 -2.7706 -2.6438 -2.6438 -2.5380 -2.5380 -1.8383 -1.8383 3.7390 3.7390 4.3160 4.3160 5.9738 5.9738 6.8678 6.8678 k = 0.0000 0.0919-0.0000 ( 4655 PWs) bands (ev): -19.0018 -19.0018 -18.8906 -18.8906 -8.9495 -8.9495 -8.9217 -8.9217 -8.8978 -8.8978 -8.5196 -8.5196 -8.2046 -8.2046 -8.1340 -8.1340 -5.5372 -5.5372 -5.0526 -5.0526 -2.7657 -2.7657 -2.6376 -2.6376 -2.5426 -2.5426 -1.8319 -1.8319 3.7370 3.7370 4.3238 4.3238 6.0506 6.0506 6.8520 6.8520 k = 0.0000 0.0766-0.0000 ( 4643 PWs) bands (ev): -19.0028 -19.0028 -18.8901 -18.8901 -8.9530 -8.9530 -8.9202 -8.9202 -8.8933 -8.8933 -8.5175 -8.5175 -8.1955 -8.1955 -8.1282 -8.1282 -5.5589 -5.5589 -5.0679 -5.0679 -2.7614 -2.7614 -2.6323 -2.6323 -2.5464 -2.5464 -1.8264 -1.8264 3.7353 3.7353 4.3305 4.3305 6.1246 6.1246 6.8386 6.8386 k = 0.0000 0.0613-0.0000 ( 4645 PWs) bands (ev): -19.0036 -19.0036 -18.8897 -18.8897 -8.9559 -8.9559 -8.9190 -8.9190 -8.8896 -8.8896 -8.5158 -8.5158 -8.1878 -8.1878 -8.1234 -8.1234 -5.5771 -5.5771 -5.0807 -5.0807 -2.7579 -2.7579 -2.6280 -2.6280 -2.5495 -2.5495 -1.8219 -1.8219 3.7338 3.7338 4.3359 4.3359 6.1935 6.1935 6.8276 6.8276 k = 0.0000 0.0459-0.0000 ( 4639 PWs) bands (ev): -19.0042 -19.0042 -18.8894 -18.8894 -8.9581 -8.9581 -8.9181 -8.9181 -8.8866 -8.8866 -8.5145 -8.5145 -8.1816 -8.1816 -8.1195 -8.1195 -5.5914 -5.5914 -5.0909 -5.0909 -2.7551 -2.7551 -2.6245 -2.6245 -2.5519 -2.5519 -1.8183 -1.8183 3.7326 3.7326 4.3402 4.3402 6.2542 6.2542 6.8191 6.8191 k = 0.0000 0.0306-0.0000 ( 4621 PWs) bands (ev): -19.0046 -19.0046 -18.8891 -18.8891 -8.9598 -8.9598 -8.9174 -8.9174 -8.8845 -8.8845 -8.5135 -8.5135 -8.1771 -8.1771 -8.1167 -8.1167 -5.6018 -5.6018 -5.0983 -5.0983 -2.7530 -2.7530 -2.6220 -2.6220 -2.5536 -2.5536 -1.8158 -1.8158 3.7318 3.7318 4.3432 4.3432 6.3027 6.3027 6.8129 6.8129 k = 0.0000 0.0153-0.0000 ( 4619 PWs) bands (ev): -19.0049 -19.0049 -18.8890 -18.8890 -8.9607 -8.9607 -8.9170 -8.9170 -8.8832 -8.8832 -8.5130 -8.5130 -8.1743 -8.1743 -8.1150 -8.1150 -5.6081 -5.6081 -5.1027 -5.1027 -2.7518 -2.7518 -2.6205 -2.6205 -2.5546 -2.5546 -1.8142 -1.8142 3.7313 3.7313 4.3451 4.3451 6.3345 6.3345 6.8092 6.8092 k = 0.0000 0.0000 0.0000 ( 4617 PWs) bands (ev): -19.0050 -19.0050 -18.8889 -18.8889 -8.9611 -8.9611 -8.9169 -8.9169 -8.8828 -8.8828 -8.5128 -8.5128 -8.1734 -8.1734 -8.1144 -8.1144 -5.6102 -5.6102 -5.1043 -5.1043 -2.7514 -2.7514 -2.6200 -2.6200 -2.5550 -2.5550 -1.8137 -1.8137 3.7311 3.7311 4.3457 4.3457 6.3456 6.3456 6.8080 6.8080 k = 0.0000 0.0000 0.0000 ( 4617 PWs) bands (ev): -19.0050 -19.0050 -18.8889 -18.8889 -8.9611 -8.9611 -8.9169 -8.9169 -8.8828 -8.8828 -8.5128 -8.5128 -8.1734 -8.1734 -8.1144 -8.1144 -5.6102 -5.6102 -5.1043 -5.1043 -2.7514 -2.7514 -2.6200 -2.6200 -2.5550 -2.5550 -1.8137 -1.8137 3.7311 3.7311 4.3457 4.3457 6.3456 6.3456 6.8080 6.8080 k = 0.0000 0.0000 0.0151 ( 4612 PWs) bands (ev): -19.0049 -19.0049 -18.8890 -18.8890 -8.9633 -8.9622 -8.9168 -8.9167 -8.8818 -8.8808 -8.5158 -8.5152 -8.1713 -8.1705 -8.1140 -8.1139 -5.6097 -5.6096 -5.1043 -5.1042 -2.7521 -2.7520 -2.6222 -2.6222 -2.5531 -2.5531 -1.8141 -1.8141 3.7328 3.7328 4.3472 4.3472 6.3447 6.3448 6.8085 6.8085 k = 0.0000 0.0000 0.0302 ( 4616 PWs) bands (ev): -19.0047 -19.0047 -18.8892 -18.8892 -8.9685 -8.9664 -8.9164 -8.9163 -8.8781 -8.8763 -8.5242 -8.5230 -8.1645 -8.1631 -8.1128 -8.1125 -5.6083 -5.6080 -5.1044 -5.1041 -2.7542 -2.7541 -2.6284 -2.6283 -2.5479 -2.5479 -1.8152 -1.8152 3.7378 3.7378 4.3515 4.3515 6.3423 6.3424 6.8099 6.8100 k = 0.0000 0.0000 0.0453 ( 4630 PWs) bands (ev): -19.0042 -19.0042 -18.8895 -18.8895 -8.9757 -8.9731 -8.9158 -8.9156 -8.8726 -8.8703 -8.5371 -8.5354 -8.1538 -8.1517 -8.1107 -8.1103 -5.6059 -5.6054 -5.1045 -5.1041 -2.7577 -2.7576 -2.6374 -2.6373 -2.5405 -2.5405 -1.8172 -1.8172 3.7460 3.7461 4.3588 4.3588 6.3383 6.3386 6.8123 6.8125 k = 0.0000 0.0000 0.0604 ( 4636 PWs) bands (ev): -19.0036 -19.0036 -18.8900 -18.8900 -8.9843 -8.9813 -8.9148 -8.9146 -8.8659 -8.8632 -8.5538 -8.5517 -8.1399 -8.1373 -8.1077 -8.1072 -5.6024 -5.6018 -5.1047 -5.1041 -2.7625 -2.7624 -2.6483 -2.6481 -2.5317 -2.5317 -1.8198 -1.8198 3.7575 3.7576 4.3688 4.3688 6.3330 6.3333 6.8159 6.8162 k = 0.0000 0.0000 0.0755 ( 4642 PWs) bands (ev): -19.0029 -19.0029 -18.8907 -18.8907 -8.9937 -8.9904 -8.9135 -8.9133 -8.8587 -8.8558 -8.5732 -8.5709 -8.1237 -8.1207 -8.1039 -8.1033 -5.5980 -5.5972 -5.1049 -5.1042 -2.7686 -2.7685 -2.6606 -2.6604 -2.5220 -2.5220 -1.8233 -1.8233 3.7722 3.7722 4.3815 4.3815 6.3266 6.3270 6.8207 6.8211 k = 0.0000 0.0000 0.0906 ( 4654 PWs) bands (ev): -19.0019 -19.0019 -18.8915 -18.8915 -9.0035 -9.0001 -8.9119 -8.9117 -8.8513 -8.8484 -8.5947 -8.5922 -8.1063 -8.1027 -8.0990 -8.0985 -5.5925 -5.5916 -5.1051 -5.1044 -2.7759 -2.7758 -2.6741 -2.6739 -2.5115 -2.5115 -1.8275 -1.8275 3.7899 3.7899 4.3966 4.3966 6.3194 6.3199 6.8269 6.8274 k = 0.0000 0.0000 0.1057 ( 4656 PWs) bands (ev): -19.0008 -19.0008 -18.8924 -18.8924 -9.0135 -9.0099 -8.9101 -8.9099 -8.8441 -8.8411 -8.6177 -8.6151 -8.0945 -8.0930 -8.0867 -8.0838 -5.5861 -5.5850 -5.1056 -5.1046 -2.7843 -2.7841 -2.6886 -2.6884 -2.5005 -2.5004 -1.8324 -1.8324 3.8104 3.8105 4.4139 4.4139 6.3117 6.3123 6.8346 6.8353 k = 0.0000 0.0000 0.1208 ( 4652 PWs) bands (ev): -18.9995 -18.9995 -18.8934 -18.8934 -9.0235 -9.0199 -8.9079 -8.9078 -8.8372 -8.8342 -8.6416 -8.6389 -8.0881 -8.0867 -8.0680 -8.0645 -5.5787 -5.5774 -5.1061 -5.1050 -2.7938 -2.7935 -2.7040 -2.7037 -2.4888 -2.4888 -1.8381 -1.8381 3.8337 3.8338 4.4331 4.4332 6.3039 6.3045 6.8441 6.8448 k = 0.0000 0.0000 0.1359 ( 4652 PWs) bands (ev): -18.9981 -18.9981 -18.8946 -18.8946 -9.0334 -9.0297 -8.9056 -8.9054 -8.8306 -8.8277 -8.6662 -8.6635 -8.0812 -8.0797 -8.0490 -8.0454 -5.5703 -5.5689 -5.1068 -5.1057 -2.8041 -2.8039 -2.7201 -2.7198 -2.4765 -2.4765 -1.8446 -1.8445 3.8596 3.8596 4.4540 4.4541 6.2963 6.2970 6.8553 6.8562 k = 0.0000 0.0000 0.1510 ( 4658 PWs) bands (ev): -18.9965 -18.9965 -18.8959 -18.8959 -9.0429 -9.0392 -8.9030 -8.9029 -8.8246 -8.8217 -8.6911 -8.6883 -8.0736 -8.0720 -8.0304 -8.0265 -5.5609 -5.5594 -5.1078 -5.1065 -2.8153 -2.8150 -2.7369 -2.7366 -2.4637 -2.4637 -1.8517 -1.8517 3.8878 3.8879 4.4763 4.4763 6.2894 6.2903 6.8685 6.8694 k = 0.0000 0.0000 0.1661 ( 4658 PWs) bands (ev): -18.9948 -18.9948 -18.8974 -18.8974 -9.0521 -9.0484 -8.9003 -8.9002 -8.8191 -8.8162 -8.7160 -8.7133 -8.0655 -8.0638 -8.0122 -8.0083 -5.5506 -5.5490 -5.1091 -5.1077 -2.8271 -2.8268 -2.7543 -2.7539 -2.4503 -2.4502 -1.8596 -1.8596 3.9182 3.9183 4.4994 4.4995 6.2837 6.2846 6.8805 6.8811 k = 0.0000 0.0000 0.1812 ( 4654 PWs) bands (ev): -18.9929 -18.9929 -18.8989 -18.8989 -9.0608 -9.0571 -8.8974 -8.8973 -8.8142 -8.8114 -8.7407 -8.7380 -8.0568 -8.0549 -7.9948 -7.9908 -5.5394 -5.5377 -5.1107 -5.1091 -2.8395 -2.8392 -2.7720 -2.7716 -2.4363 -2.4363 -1.8682 -1.8682 3.9505 3.9506 4.5231 4.5231 6.2796 6.2806 6.8788 6.8794 k = 0.0000 0.0000 0.1963 ( 4656 PWs) bands (ev): -18.9909 -18.9909 -18.9006 -18.9006 -9.0690 -9.0653 -8.8944 -8.8944 -8.8099 -8.8073 -8.7649 -8.7624 -8.0476 -8.0456 -7.9783 -7.9742 -5.5274 -5.5255 -5.1127 -5.1110 -2.8523 -2.8519 -2.7901 -2.7896 -2.4218 -2.4217 -1.8776 -1.8775 3.9845 3.9846 4.5468 4.5468 6.2776 6.2787 6.8792 6.8797 k = 0.0000 0.0000 0.2114 ( 4662 PWs) bands (ev): -18.9888 -18.9888 -18.9024 -18.9024 -9.0766 -9.0729 -8.8917 -8.8914 -8.8063 -8.8040 -8.7882 -8.7862 -8.0380 -8.0358 -7.9628 -7.9586 -5.5145 -5.5125 -5.1152 -5.1134 -2.8654 -2.8649 -2.8083 -2.8077 -2.4067 -2.4067 -1.8876 -1.8876 4.0200 4.0201 4.5700 4.5701 6.2783 6.2794 6.8816 6.8821 k = 0.0000 0.0000 0.2265 ( 4662 PWs) bands (ev): -18.9865 -18.9865 -18.9044 -18.9044 -9.0835 -9.0798 -8.8893 -8.8887 -8.8120 -8.8095 -8.8028 -8.7997 -8.0280 -8.0257 -7.9485 -7.9442 -5.5008 -5.4987 -5.1182 -5.1163 -2.8785 -2.8781 -2.8264 -2.8258 -2.3912 -2.3911 -1.8983 -1.8983 4.0567 4.0568 4.5923 4.5924 6.2822 6.2833 6.8861 6.8866 k = 0.0000 0.0000 0.2416 ( 4662 PWs) bands (ev): -18.9842 -18.9842 -18.9064 -18.9064 -9.0896 -9.0859 -8.8881 -8.8870 -8.8321 -8.8305 -8.8006 -8.7978 -8.0177 -8.0153 -7.9354 -7.9311 -5.4864 -5.4842 -5.1217 -5.1197 -2.8917 -2.8912 -2.8444 -2.8438 -2.3751 -2.3751 -1.9097 -1.9097 4.0944 4.0945 4.6132 4.6132 6.2897 6.2909 6.8928 6.8932 k = 0.0000 0.0000 0.2567 ( 4664 PWs) bands (ev): -18.9817 -18.9817 -18.9086 -18.9086 -9.0950 -9.0913 -8.8903 -8.8879 -8.8484 -8.8481 -8.7988 -8.7962 -8.0072 -8.0046 -7.9236 -7.9192 -5.4713 -5.4690 -5.1259 -5.1238 -2.9047 -2.9042 -2.8620 -2.8614 -2.3586 -2.3586 -1.9217 -1.9217 4.1327 4.1329 4.6321 4.6322 6.3013 6.3025 6.9014 6.9018 k = 0.0000 0.0000 0.2718 ( 4676 PWs) bands (ev): -18.9792 -18.9791 -18.9109 -18.9109 -9.0995 -9.0958 -8.8994 -8.8956 -8.8582 -8.8570 -8.7975 -8.7950 -7.9966 -7.9939 -7.9131 -7.9087 -5.4557 -5.4533 -5.1308 -5.1286 -2.9175 -2.9169 -2.8792 -2.8785 -2.3418 -2.3417 -1.9344 -1.9344 4.1715 4.1717 4.6487 4.6487 6.3175 6.3187 6.9119 6.9122 k = 0.0000 0.0000 0.2868 ( 4676 PWs) bands (ev): -18.9765 -18.9765 -18.9132 -18.9132 -9.1031 -9.0994 -8.9147 -8.9106 -8.8600 -8.8585 -8.7968 -8.7944 -7.9860 -7.9831 -7.9039 -7.8995 -5.4395 -5.4370 -5.1365 -5.1342 -2.9297 -2.9291 -2.8957 -2.8950 -2.3245 -2.3245 -1.9476 -1.9476 4.2105 4.2107 4.6624 4.6624 6.3385 6.3397 6.9241 6.9243 k = 0.0000 0.0000 0.3019 ( 4684 PWs) bands (ev): -18.9738 -18.9738 -18.9157 -18.9157 -9.1058 -9.1021 -8.9323 -8.9283 -8.8582 -8.8567 -8.7967 -8.7944 -7.9754 -7.9724 -7.8961 -7.8917 -5.4228 -5.4203 -5.1429 -5.1405 -2.9414 -2.9408 -2.9114 -2.9107 -2.3070 -2.3069 -1.9615 -1.9615 4.2494 4.2497 4.6729 4.6729 6.3647 6.3659 6.9375 6.9376 k = 0.0000 0.0000 0.3170 ( 4688 PWs) bands (ev): -18.9710 -18.9710 -18.9182 -18.9182 -9.1075 -9.1038 -8.9503 -8.9463 -8.8550 -8.8536 -8.7970 -8.7948 -7.9649 -7.9618 -7.8897 -7.8853 -5.4059 -5.4032 -5.1502 -5.1477 -2.9523 -2.9517 -2.9262 -2.9254 -2.2892 -2.2891 -1.9758 -1.9758 4.2881 4.2883 4.6800 4.6801 6.3962 6.3974 6.9517 6.9518 k = 0.0000 0.0000 0.3321 ( 4692 PWs) bands (ev): -18.9681 -18.9681 -18.9208 -18.9208 -9.1081 -9.1045 -8.9678 -8.9639 -8.8512 -8.8498 -8.7979 -8.7958 -7.9546 -7.9514 -7.8847 -7.8803 -5.3886 -5.3860 -5.1583 -5.1557 -2.9624 -2.9617 -2.9399 -2.9391 -2.2711 -2.2711 -1.9907 -1.9907 4.3262 4.3264 4.6835 4.6836 6.4331 6.4342 6.9661 6.9661 k = 0.0000 0.0000 0.3472 ( 4696 PWs) bands (ev): -18.9652 -18.9652 -18.9236 -18.9235 -9.1078 -9.1041 -8.9846 -8.9808 -8.8472 -8.8458 -8.7992 -8.7972 -7.9446 -7.9413 -7.8810 -7.8767 -5.3713 -5.3686 -5.1673 -5.1647 -2.9715 -2.9708 -2.9524 -2.9516 -2.2529 -2.2529 -2.0061 -2.0061 4.3635 4.3638 4.6833 4.6834 6.4751 6.4762 6.9797 6.9798 k = 0.0000 0.0000 0.3623 ( 4704 PWs) bands (ev): -18.9622 -18.9622 -18.9263 -18.9263 -9.1063 -9.1027 -9.0006 -8.9968 -8.8430 -8.8416 -8.8010 -8.7990 -7.9350 -7.9315 -7.8787 -7.8743 -5.3539 -5.3511 -5.1772 -5.1745 -2.9795 -2.9788 -2.9636 -2.9628 -2.2346 -2.2345 -2.0220 -2.0219 4.3999 4.4001 4.6794 4.6795 6.5222 6.5232 6.9911 6.9913 k = 0.0000 0.0000 0.3774 ( 4704 PWs) bands (ev): -18.9592 -18.9592 -18.9292 -18.9291 -9.1037 -9.1001 -9.0155 -9.0118 -8.8388 -8.8373 -8.8031 -8.8012 -7.9259 -7.9223 -7.8776 -7.8733 -5.3366 -5.3337 -5.1880 -5.1852 -2.9863 -2.9856 -2.9734 -2.9725 -2.2162 -2.2161 -2.0382 -2.0382 4.4350 4.4353 4.6718 4.6720 6.5738 6.5747 6.9985 6.9986 k = 0.0000 0.0000 0.3925 ( 4702 PWs) bands (ev): -18.9562 -18.9562 -18.9320 -18.9320 -9.1001 -9.0964 -9.0294 -9.0257 -8.8345 -8.8331 -8.8056 -8.8038 -7.9173 -7.9136 -7.8778 -7.8735 -5.3194 -5.3165 -5.1996 -5.1969 -2.9918 -2.9911 -2.9817 -2.9809 -2.1978 -2.1977 -2.0549 -2.0549 4.4687 4.4690 4.6607 4.6609 6.6293 6.6303 6.9987 6.9988 k = 0.0000 0.0000 0.4076 ( 4704 PWs) bands (ev): -18.9531 -18.9531 -18.9350 -18.9350 -9.0953 -9.0916 -9.0422 -9.0386 -8.8303 -8.8289 -8.8084 -8.8066 -7.9093 -7.9055 -7.8792 -7.8750 -5.3025 -5.2996 -5.2122 -5.2093 -2.9959 -2.9952 -2.9885 -2.9877 -2.1794 -2.1793 -2.0719 -2.0719 4.5007 4.5010 4.6463 4.6465 6.6881 6.6889 6.9876 6.9876 k = 0.0000 0.0000 0.4227 ( 4696 PWs) bands (ev): -18.9501 -18.9501 -18.9379 -18.9379 -9.0893 -9.0857 -9.0539 -9.0503 -8.8262 -8.8247 -8.8115 -8.8098 -7.9020 -7.8982 -7.8817 -7.8775 -5.2860 -5.2831 -5.2255 -5.2226 -2.9986 -2.9978 -2.9937 -2.9929 -2.1610 -2.1610 -2.0892 -2.0892 4.5309 4.5312 4.6287 4.6289 6.7488 6.7495 6.9616 6.9618 k = 0.0000 0.0000 0.4378 ( 4710 PWs) bands (ev): -18.9470 -18.9470 -18.9409 -18.9409 -9.0822 -9.0786 -9.0645 -9.0608 -8.8223 -8.8207 -8.8149 -8.8132 -7.8956 -7.8916 -7.8853 -7.8813 -5.2699 -5.2670 -5.2396 -5.2367 -2.9998 -2.9990 -2.9974 -2.9965 -2.1428 -2.1428 -2.1069 -2.1068 4.5590 4.5593 4.6081 4.6084 6.8097 6.8104 6.9206 6.9210 k = 0.0000 0.0000 0.4529 ( 4714 PWs) bands (ev): -18.9440 -18.9440 -18.9440 -18.9440 -9.0739 -9.0739 -9.0703 -9.0703 -8.8185 -8.8185 -8.8169 -8.8169 -7.8900 -7.8900 -7.8860 -7.8860 -5.2545 -5.2545 -5.2516 -5.2516 -2.9994 -2.9994 -2.9986 -2.9986 -2.1248 -2.1248 -2.1247 -2.1247 4.5848 4.5848 4.5851 4.5851 6.8683 6.8683 6.8689 6.8689 k = 0.0000 0.0000 0.4529 ( 4714 PWs) bands (ev): -18.9440 -18.9440 -18.9440 -18.9440 -9.0739 -9.0739 -9.0703 -9.0703 -8.8185 -8.8185 -8.8169 -8.8169 -7.8900 -7.8900 -7.8860 -7.8860 -5.2545 -5.2545 -5.2516 -5.2516 -2.9994 -2.9994 -2.9986 -2.9986 -2.1248 -2.1248 -2.1247 -2.1247 4.5848 4.5848 4.5851 4.5851 6.8683 6.8683 6.8689 6.8689 k = 0.0152-0.0000 0.4529 ( 4708 PWs) bands (ev): -18.9440 -18.9440 -18.9440 -18.9440 -9.0739 -9.0739 -9.0703 -9.0703 -8.8186 -8.8186 -8.8170 -8.8170 -7.8901 -7.8901 -7.8861 -7.8861 -5.2544 -5.2544 -5.2516 -5.2516 -2.9989 -2.9989 -2.9981 -2.9981 -2.1253 -2.1253 -2.1252 -2.1252 4.5863 4.5863 4.5865 4.5865 6.8679 6.8679 6.8685 6.8685 k = 0.0303-0.0000 0.4529 ( 4712 PWs) bands (ev): -18.9439 -18.9439 -18.9439 -18.9439 -9.0738 -9.0738 -9.0702 -9.0702 -8.8191 -8.8191 -8.8175 -8.8175 -7.8904 -7.8904 -7.8864 -7.8864 -5.2545 -5.2545 -5.2516 -5.2516 -2.9976 -2.9976 -2.9967 -2.9967 -2.1267 -2.1267 -2.1267 -2.1267 4.5906 4.5906 4.5908 4.5908 6.8668 6.8668 6.8673 6.8673 k = 0.0455-0.0000 0.4529 ( 4702 PWs) bands (ev): -18.9438 -18.9438 -18.9438 -18.9438 -9.0737 -9.0737 -9.0701 -9.0701 -8.8198 -8.8198 -8.8181 -8.8181 -7.8909 -7.8909 -7.8869 -7.8869 -5.2545 -5.2545 -5.2516 -5.2516 -2.9953 -2.9953 -2.9944 -2.9944 -2.1292 -2.1292 -2.1291 -2.1291 4.5977 4.5977 4.5980 4.5980 6.8648 6.8648 6.8654 6.8654 k = 0.0606-0.0000 0.4529 ( 4702 PWs) bands (ev): -18.9436 -18.9436 -18.9436 -18.9436 -9.0736 -9.0736 -9.0700 -9.0700 -8.8208 -8.8208 -8.8191 -8.8191 -7.8916 -7.8916 -7.8876 -7.8876 -5.2545 -5.2545 -5.2517 -5.2517 -2.9921 -2.9921 -2.9913 -2.9913 -2.1326 -2.1326 -2.1325 -2.1325 4.6077 4.6077 4.6080 4.6080 6.8620 6.8620 6.8627 6.8627 k = 0.0758-0.0000 0.4529 ( 4706 PWs) bands (ev): -18.9435 -18.9435 -18.9435 -18.9435 -9.0735 -9.0735 -9.0700 -9.0700 -8.8221 -8.8221 -8.8202 -8.8202 -7.8925 -7.8925 -7.8885 -7.8885 -5.2546 -5.2546 -5.2517 -5.2517 -2.9881 -2.9881 -2.9873 -2.9873 -2.1369 -2.1369 -2.1368 -2.1368 4.6204 4.6204 4.6207 4.6207 6.8583 6.8583 6.8590 6.8590 k = 0.0909-0.0000 0.4529 ( 4702 PWs) bands (ev): -18.9432 -18.9432 -18.9432 -18.9432 -9.0734 -9.0734 -9.0699 -9.0699 -8.8235 -8.8235 -8.8216 -8.8216 -7.8936 -7.8936 -7.8896 -7.8896 -5.2546 -5.2546 -5.2518 -5.2518 -2.9833 -2.9833 -2.9825 -2.9825 -2.1421 -2.1421 -2.1420 -2.1420 4.6356 4.6356 4.6360 4.6360 6.8536 6.8536 6.8543 6.8543 k = 0.1061-0.0000 0.4529 ( 4696 PWs) bands (ev): -18.9430 -18.9430 -18.9430 -18.9430 -9.0734 -9.0734 -9.0699 -9.0699 -8.8250 -8.8250 -8.8230 -8.8230 -7.8948 -7.8948 -7.8908 -7.8908 -5.2547 -5.2547 -5.2519 -5.2519 -2.9777 -2.9777 -2.9769 -2.9769 -2.1480 -2.1480 -2.1480 -2.1480 4.6534 4.6534 4.6538 4.6538 6.8477 6.8477 6.8485 6.8485 k = 0.1212-0.0000 0.4529 ( 4696 PWs) bands (ev): -18.9427 -18.9427 -18.9427 -18.9427 -9.0734 -9.0734 -9.0700 -9.0700 -8.8267 -8.8267 -8.8246 -8.8246 -7.8963 -7.8963 -7.8922 -7.8922 -5.2548 -5.2548 -5.2521 -5.2521 -2.9714 -2.9714 -2.9706 -2.9706 -2.1548 -2.1548 -2.1547 -2.1547 4.6736 4.6736 4.6740 4.6740 6.8406 6.8406 6.8414 6.8414 k = 0.1364-0.0000 0.4529 ( 4702 PWs) bands (ev): -18.9424 -18.9424 -18.9424 -18.9424 -9.0735 -9.0735 -9.0702 -9.0702 -8.8285 -8.8285 -8.8262 -8.8262 -7.8979 -7.8979 -7.8939 -7.8939 -5.2549 -5.2549 -5.2522 -5.2522 -2.9645 -2.9645 -2.9637 -2.9637 -2.1622 -2.1622 -2.1621 -2.1621 4.6960 4.6960 4.6964 4.6964 6.8319 6.8319 6.8328 6.8328 k = 0.1515-0.0000 0.4529 ( 4694 PWs) bands (ev): -18.9421 -18.9421 -18.9420 -18.9420 -9.0738 -9.0738 -9.0705 -9.0705 -8.8301 -8.8301 -8.8278 -8.8278 -7.8996 -7.8996 -7.8956 -7.8956 -5.2550 -5.2550 -5.2524 -5.2524 -2.9570 -2.9570 -2.9562 -2.9562 -2.1702 -2.1702 -2.1701 -2.1701 4.7204 4.7204 4.7208 4.7208 6.8216 6.8216 6.8224 6.8224 k = 0.1667-0.0000 0.4529 ( 4682 PWs) bands (ev): -18.9417 -18.9417 -18.9417 -18.9417 -9.0742 -9.0742 -9.0710 -9.0710 -8.8318 -8.8318 -8.8293 -8.8293 -7.9015 -7.9015 -7.8975 -7.8975 -5.2552 -5.2552 -5.2526 -5.2526 -2.9489 -2.9489 -2.9481 -2.9481 -2.1787 -2.1787 -2.1786 -2.1786 4.7467 4.7467 4.7471 4.7471 6.8093 6.8093 6.8101 6.8101 k = 0.1818-0.0000 0.4529 ( 4690 PWs) bands (ev): -18.9413 -18.9413 -18.9413 -18.9413 -9.0749 -9.0749 -9.0717 -9.0717 -8.8333 -8.8333 -8.8307 -8.8307 -7.9036 -7.9036 -7.8996 -7.8996 -5.2553 -5.2553 -5.2528 -5.2528 -2.9404 -2.9404 -2.9396 -2.9396 -2.1876 -2.1876 -2.1876 -2.1876 4.7745 4.7745 4.7749 4.7749 6.7950 6.7950 6.7957 6.7957 k = 0.1970-0.0000 0.4529 ( 4690 PWs) bands (ev): -18.9409 -18.9409 -18.9409 -18.9409 -9.0757 -9.0757 -9.0726 -9.0726 -8.8347 -8.8347 -8.8319 -8.8319 -7.9058 -7.9058 -7.9017 -7.9017 -5.2555 -5.2555 -5.2530 -5.2530 -2.9315 -2.9315 -2.9308 -2.9308 -2.1969 -2.1969 -2.1969 -2.1969 4.8037 4.8037 4.8042 4.8042 6.7788 6.7788 6.7794 6.7794 k = 0.2121-0.0000 0.4529 ( 4686 PWs) bands (ev): -18.9405 -18.9405 -18.9405 -18.9405 -9.0768 -9.0768 -9.0738 -9.0738 -8.8358 -8.8358 -8.8330 -8.8330 -7.9080 -7.9080 -7.9040 -7.9040 -5.2557 -5.2557 -5.2533 -5.2533 -2.9224 -2.9224 -2.9217 -2.9217 -2.2065 -2.2065 -2.2064 -2.2064 4.8340 4.8340 4.8345 4.8345 6.7611 6.7611 6.7615 6.7615 k = 0.2273-0.0000 0.4529 ( 4678 PWs) bands (ev): -18.9400 -18.9400 -18.9400 -18.9400 -9.0781 -9.0781 -9.0752 -9.0752 -8.8367 -8.8367 -8.8337 -8.8337 -7.9104 -7.9104 -7.9064 -7.9064 -5.2559 -5.2559 -5.2535 -5.2535 -2.9130 -2.9130 -2.9123 -2.9123 -2.2162 -2.2162 -2.2161 -2.2161 4.8652 4.8652 4.8656 4.8656 6.7424 6.7424 6.7426 6.7426 k = 0.2424-0.0000 0.4529 ( 4678 PWs) bands (ev): -18.9396 -18.9396 -18.9396 -18.9396 -9.0796 -9.0796 -9.0768 -9.0768 -8.8373 -8.8373 -8.8343 -8.8343 -7.9128 -7.9128 -7.9088 -7.9088 -5.2562 -5.2562 -5.2539 -5.2539 -2.9035 -2.9035 -2.9029 -2.9029 -2.2260 -2.2260 -2.2259 -2.2259 4.8968 4.8968 4.8973 4.8973 6.7233 6.7233 6.7235 6.7235 k = 0.2576-0.0000 0.4529 ( 4662 PWs) bands (ev): -18.9391 -18.9391 -18.9391 -18.9391 -9.0813 -9.0813 -9.0787 -9.0787 -8.8377 -8.8377 -8.8345 -8.8345 -7.9152 -7.9152 -7.9112 -7.9112 -5.2564 -5.2564 -5.2542 -5.2542 -2.8940 -2.8940 -2.8934 -2.8934 -2.2357 -2.2357 -2.2356 -2.2356 4.9287 4.9287 4.9292 4.9292 6.7044 6.7044 6.7046 6.7046 k = 0.2727-0.0000 0.4529 ( 4662 PWs) bands (ev): -18.9387 -18.9387 -18.9387 -18.9387 -9.0833 -9.0833 -9.0807 -9.0807 -8.8378 -8.8378 -8.8345 -8.8345 -7.9177 -7.9177 -7.9137 -7.9137 -5.2567 -5.2567 -5.2545 -5.2545 -2.8846 -2.8846 -2.8840 -2.8840 -2.2454 -2.2454 -2.2453 -2.2453 4.9604 4.9604 4.9609 4.9609 6.6864 6.6864 6.6867 6.6867 k = 0.2879-0.0000 0.4529 ( 4666 PWs) bands (ev): -18.9383 -18.9383 -18.9383 -18.9383 -9.0854 -9.0854 -9.0830 -9.0830 -8.8376 -8.8376 -8.8343 -8.8343 -7.9202 -7.9202 -7.9162 -7.9162 -5.2570 -5.2570 -5.2548 -5.2548 -2.8753 -2.8753 -2.8747 -2.8747 -2.2548 -2.2548 -2.2548 -2.2548 4.9916 4.9916 4.9922 4.9922 6.6697 6.6697 6.6700 6.6700 k = 0.3030-0.0000 0.4529 ( 4666 PWs) bands (ev): -18.9379 -18.9379 -18.9379 -18.9379 -9.0877 -9.0877 -9.0854 -9.0854 -8.8372 -8.8372 -8.8338 -8.8338 -7.9227 -7.9227 -7.9187 -7.9187 -5.2572 -5.2572 -5.2552 -5.2552 -2.8662 -2.8662 -2.8656 -2.8656 -2.2640 -2.2640 -2.2640 -2.2640 5.0221 5.0221 5.0226 5.0226 6.6546 6.6546 6.6551 6.6551 k = 0.3182-0.0000 0.4529 ( 4666 PWs) bands (ev): -18.9374 -18.9374 -18.9374 -18.9374 -9.0901 -9.0901 -9.0879 -9.0879 -8.8366 -8.8366 -8.8331 -8.8331 -7.9251 -7.9251 -7.9211 -7.9211 -5.2575 -5.2575 -5.2555 -5.2555 -2.8574 -2.8574 -2.8569 -2.8569 -2.2729 -2.2729 -2.2728 -2.2728 5.0515 5.0515 5.0520 5.0520 6.6415 6.6415 6.6420 6.6420 k = 0.3333-0.0000 0.4529 ( 4672 PWs) bands (ev): -18.9371 -18.9371 -18.9371 -18.9371 -9.0925 -9.0925 -9.0905 -9.0905 -8.8358 -8.8358 -8.8323 -8.8323 -7.9274 -7.9274 -7.9235 -7.9235 -5.2578 -5.2578 -5.2559 -5.2559 -2.8491 -2.8491 -2.8486 -2.8486 -2.2813 -2.2813 -2.2813 -2.2813 5.0795 5.0795 5.0800 5.0800 6.6304 6.6304 6.6309 6.6309 k = 0.3485-0.0000 0.4529 ( 4676 PWs) bands (ev): -18.9367 -18.9367 -18.9367 -18.9367 -9.0950 -9.0950 -9.0931 -9.0931 -8.8349 -8.8349 -8.8313 -8.8313 -7.9297 -7.9297 -7.9257 -7.9257 -5.2581 -5.2581 -5.2562 -5.2562 -2.8412 -2.8412 -2.8407 -2.8407 -2.2892 -2.2892 -2.2892 -2.2892 5.1058 5.1058 5.1063 5.1063 6.6213 6.6213 6.6219 6.6219 k = 0.3636-0.0000 0.4529 ( 4676 PWs) bands (ev): -18.9364 -18.9364 -18.9364 -18.9364 -9.0974 -9.0974 -9.0956 -9.0956 -8.8339 -8.8339 -8.8302 -8.8302 -7.9318 -7.9318 -7.9279 -7.9279 -5.2583 -5.2583 -5.2565 -5.2565 -2.8338 -2.8338 -2.8334 -2.8334 -2.2966 -2.2966 -2.2965 -2.2965 5.1302 5.1302 5.1306 5.1306 6.6142 6.6142 6.6148 6.6148 k = 0.3788-0.0000 0.4529 ( 4682 PWs) bands (ev): -18.9360 -18.9360 -18.9360 -18.9360 -9.0997 -9.0997 -9.0980 -9.0980 -8.8328 -8.8328 -8.8291 -8.8291 -7.9338 -7.9338 -7.9299 -7.9299 -5.2586 -5.2586 -5.2569 -5.2569 -2.8270 -2.8270 -2.8266 -2.8266 -2.3033 -2.3033 -2.3033 -2.3033 5.1523 5.1523 5.1528 5.1528 6.6090 6.6090 6.6096 6.6096 k = 0.3939-0.0000 0.4529 ( 4690 PWs) bands (ev): -18.9358 -18.9358 -18.9358 -18.9358 -9.1018 -9.1018 -9.1002 -9.1002 -8.8318 -8.8318 -8.8280 -8.8280 -7.9356 -7.9356 -7.9317 -7.9317 -5.2588 -5.2588 -5.2572 -5.2572 -2.8208 -2.8208 -2.8205 -2.8205 -2.3094 -2.3094 -2.3094 -2.3094 5.1722 5.1722 5.1726 5.1726 6.6055 6.6055 6.6060 6.6060 k = 0.4091-0.0000 0.4529 ( 4678 PWs) bands (ev): -18.9355 -18.9355 -18.9355 -18.9355 -9.1037 -9.1037 -9.1022 -9.1022 -8.8307 -8.8307 -8.8269 -8.8269 -7.9372 -7.9372 -7.9333 -7.9333 -5.2590 -5.2590 -5.2574 -5.2574 -2.8154 -2.8154 -2.8151 -2.8151 -2.3147 -2.3147 -2.3147 -2.3147 5.1896 5.1896 5.1899 5.1899 6.6033 6.6033 6.6038 6.6038 k = 0.4242-0.0000 0.4529 ( 4682 PWs) bands (ev): -18.9353 -18.9353 -18.9353 -18.9353 -9.1055 -9.1055 -9.1041 -9.1041 -8.8298 -8.8298 -8.8260 -8.8260 -7.9387 -7.9387 -7.9348 -7.9348 -5.2592 -5.2592 -5.2576 -5.2576 -2.8107 -2.8107 -2.8105 -2.8105 -2.3193 -2.3193 -2.3193 -2.3193 5.2044 5.2044 5.2047 5.2047 6.6022 6.6022 6.6027 6.6027 k = 0.4394-0.0000 0.4529 ( 4682 PWs) bands (ev): -18.9351 -18.9351 -18.9351 -18.9351 -9.1069 -9.1069 -9.1056 -9.1056 -8.8290 -8.8290 -8.8252 -8.8252 -7.9398 -7.9398 -7.9359 -7.9359 -5.2593 -5.2593 -5.2578 -5.2578 -2.8068 -2.8068 -2.8066 -2.8066 -2.3232 -2.3232 -2.3231 -2.3231 5.2166 5.2166 5.2168 5.2168 6.6018 6.6018 6.6023 6.6023 k = 0.4545-0.0000 0.4529 ( 4676 PWs) bands (ev): -18.9349 -18.9349 -18.9349 -18.9349 -9.1081 -9.1081 -9.1068 -9.1068 -8.8283 -8.8283 -8.8245 -8.8245 -7.9407 -7.9407 -7.9369 -7.9369 -5.2595 -5.2595 -5.2580 -5.2580 -2.8037 -2.8037 -2.8036 -2.8036 -2.3261 -2.3261 -2.3261 -2.3261 5.2260 5.2260 5.2263 5.2263 6.6020 6.6020 6.6024 6.6024 k = 0.4697-0.0000 0.4529 ( 4676 PWs) bands (ev): -18.9348 -18.9348 -18.9348 -18.9348 -9.1089 -9.1089 -9.1077 -9.1077 -8.8278 -8.8278 -8.8240 -8.8240 -7.9414 -7.9414 -7.9375 -7.9375 -5.2595 -5.2595 -5.2581 -5.2581 -2.8015 -2.8015 -2.8014 -2.8014 -2.3283 -2.3283 -2.3283 -2.3283 5.2328 5.2328 5.2330 5.2330 6.6023 6.6023 6.6027 6.6027 k = 0.4848-0.0000 0.4529 ( 4672 PWs) bands (ev): -18.9348 -18.9348 -18.9348 -18.9348 -9.1094 -9.1094 -9.1082 -9.1082 -8.8275 -8.8275 -8.8236 -8.8236 -7.9418 -7.9418 -7.9380 -7.9380 -5.2596 -5.2596 -5.2582 -5.2582 -2.8002 -2.8002 -2.8001 -2.8001 -2.3296 -2.3296 -2.3295 -2.3295 5.2369 5.2369 5.2371 5.2371 6.6026 6.6026 6.6029 6.6029 k = 0.5000-0.0000 0.4529 ( 4680 PWs) bands (ev): -18.9348 -18.9348 -18.9348 -18.9348 -9.1096 -9.1096 -9.1084 -9.1084 -8.8274 -8.8274 -8.8236 -8.8236 -7.9420 -7.9420 -7.9381 -7.9381 -5.2596 -5.2596 -5.2582 -5.2582 -2.7997 -2.7997 -2.7997 -2.7997 -2.3300 -2.3300 -2.3300 -2.3300 5.2383 5.2383 5.2384 5.2384 6.6027 6.6027 6.6030 6.6030 k = 0.5000-0.0000 0.4529 ( 4680 PWs) bands (ev): -18.9348 -18.9348 -18.9348 -18.9348 -9.1096 -9.1096 -9.1084 -9.1084 -8.8274 -8.8274 -8.8236 -8.8236 -7.9420 -7.9420 -7.9381 -7.9381 -5.2596 -5.2596 -5.2582 -5.2582 -2.7997 -2.7997 -2.7997 -2.7997 -2.3300 -2.3300 -2.3300 -2.3300 5.2383 5.2383 5.2384 5.2384 6.6027 6.6027 6.6030 6.6030 k = 0.5000 0.0153 0.4529 ( 4680 PWs) bands (ev): -18.9347 -18.9347 -18.9347 -18.9347 -9.1095 -9.1095 -9.1084 -9.1081 -8.8279 -8.8274 -8.8239 -8.8237 -7.9428 -7.9427 -7.9390 -7.9388 -5.2578 -5.2578 -5.2564 -5.2564 -2.8002 -2.8002 -2.8002 -2.8001 -2.3302 -2.3302 -2.3302 -2.3302 5.2382 5.2383 5.2384 5.2384 6.6032 6.6033 6.6035 6.6037 k = 0.5000 0.0306 0.4529 ( 4684 PWs) bands (ev): -18.9347 -18.9347 -18.9347 -18.9347 -9.1093 -9.1092 -9.1083 -9.1077 -8.8289 -8.8279 -8.8246 -8.8244 -7.9453 -7.9451 -7.9415 -7.9412 -5.2525 -5.2525 -5.2511 -5.2510 -2.8016 -2.8016 -2.8016 -2.8015 -2.3307 -2.3307 -2.3306 -2.3306 5.2381 5.2383 5.2383 5.2384 6.6048 6.6049 6.6051 6.6054 k = 0.5000 0.0459 0.4529 ( 4688 PWs) bands (ev): -18.9346 -18.9346 -18.9346 -18.9346 -9.1089 -9.1087 -9.1081 -9.1071 -8.8303 -8.8289 -8.8259 -8.8255 -7.9493 -7.9490 -7.9455 -7.9450 -5.2436 -5.2436 -5.2423 -5.2421 -2.8040 -2.8039 -2.8039 -2.8038 -2.3316 -2.3315 -2.3314 -2.3314 5.2380 5.2382 5.2382 5.2383 6.6071 6.6073 6.6074 6.6078 k = 0.5000 0.0613 0.4529 ( 4680 PWs) bands (ev): -18.9344 -18.9344 -18.9344 -18.9344 -9.1083 -9.1081 -9.1076 -9.1064 -8.8321 -8.8302 -8.8275 -8.8271 -7.9547 -7.9543 -7.9510 -7.9504 -5.2314 -5.2314 -5.2301 -5.2299 -2.8072 -2.8071 -2.8070 -2.8070 -2.3327 -2.3326 -2.3325 -2.3325 5.2377 5.2379 5.2380 5.2381 6.6098 6.6101 6.6101 6.6107 k = 0.5000 0.0766 0.4529 ( 4672 PWs) bands (ev): -18.9342 -18.9342 -18.9342 -18.9342 -9.1077 -9.1074 -9.1071 -9.1055 -8.8343 -8.8319 -8.8296 -8.8290 -7.9616 -7.9611 -7.9580 -7.9572 -5.2159 -5.2159 -5.2147 -5.2144 -2.8112 -2.8112 -2.8110 -2.8110 -2.3341 -2.3340 -2.3339 -2.3338 5.2371 5.2374 5.2375 5.2376 6.6123 6.6126 6.6128 6.6133 k = 0.5000 0.0919 0.4529 ( 4672 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.1070 -9.1066 -9.1065 -9.1046 -8.8368 -8.8339 -8.8319 -8.8312 -7.9697 -7.9691 -7.9662 -7.9653 -5.1975 -5.1974 -5.1963 -5.1959 -2.8161 -2.8160 -2.8159 -2.8158 -2.3358 -2.3357 -2.3356 -2.3355 5.2362 5.2365 5.2367 5.2367 6.6140 6.6144 6.6147 6.6153 k = 0.5000 0.1072 0.4529 ( 4676 PWs) bands (ev): -18.9337 -18.9337 -18.9337 -18.9337 -9.1062 -9.1060 -9.1058 -9.1037 -8.8395 -8.8362 -8.8346 -8.8337 -7.9790 -7.9784 -7.9756 -7.9745 -5.1762 -5.1761 -5.1750 -5.1746 -2.8217 -2.8217 -2.8214 -2.8214 -2.3377 -2.3376 -2.3375 -2.3374 5.2348 5.2351 5.2353 5.2353 6.6145 6.6148 6.6154 6.6159 k = 0.5000 0.1225 0.4529 ( 4680 PWs) bands (ev): -18.9334 -18.9334 -18.9334 -18.9334 -9.1056 -9.1054 -9.1051 -9.1028 -8.8425 -8.8386 -8.8374 -8.8363 -7.9894 -7.9886 -7.9861 -7.9848 -5.1523 -5.1522 -5.1512 -5.1508 -2.8280 -2.8280 -2.8277 -2.8277 -2.3399 -2.3397 -2.3396 -2.3394 5.2326 5.2329 5.2332 5.2332 6.6133 6.6137 6.6144 6.6149 k = 0.5000 0.1378 0.4529 ( 4680 PWs) bands (ev): -18.9331 -18.9331 -18.9330 -18.9330 -9.1050 -9.1050 -9.1044 -9.1020 -8.8454 -8.8411 -8.8402 -8.8390 -8.0006 -7.9997 -7.9974 -7.9960 -5.1261 -5.1261 -5.1251 -5.1246 -2.8350 -2.8349 -2.8346 -2.8346 -2.3422 -2.3420 -2.3419 -2.3417 5.2295 5.2298 5.2301 5.2302 6.6102 6.6106 6.6116 6.6120 k = 0.5000 0.1531 0.4529 ( 4676 PWs) bands (ev): -18.9327 -18.9327 -18.9327 -18.9327 -9.1047 -9.1047 -9.1039 -9.1014 -8.8484 -8.8435 -8.8431 -8.8417 -8.0125 -8.0115 -8.0095 -8.0079 -5.0979 -5.0979 -5.0970 -5.0965 -2.8424 -2.8424 -2.8421 -2.8421 -2.3446 -2.3444 -2.3443 -2.3441 5.2252 5.2256 5.2260 5.2260 6.6054 6.6058 6.6069 6.6073 k = 0.5000 0.1685 0.4529 ( 4684 PWs) bands (ev): -18.9323 -18.9323 -18.9323 -18.9323 -9.1048 -9.1046 -9.1037 -9.1011 -8.8511 -8.8459 -8.8458 -8.8442 -8.0251 -8.0240 -8.0221 -8.0204 -5.0681 -5.0680 -5.0672 -5.0667 -2.8505 -2.8504 -2.8501 -2.8500 -2.3472 -2.3469 -2.3468 -2.3466 5.2196 5.2201 5.2204 5.2204 6.5989 6.5994 6.6007 6.6009 k = 0.5000 0.1838 0.4529 ( 4684 PWs) bands (ev): -18.9319 -18.9319 -18.9319 -18.9319 -9.1051 -9.1048 -9.1038 -9.1012 -8.8537 -8.8483 -8.8479 -8.8464 -8.0380 -8.0369 -8.0353 -8.0334 -5.0368 -5.0368 -5.0361 -5.0354 -2.8588 -2.8588 -2.8584 -2.8584 -2.3498 -2.3495 -2.3494 -2.3492 5.2125 5.2129 5.2133 5.2133 6.5914 6.5917 6.5933 6.5934 k = 0.5000 0.1991 0.4529 ( 4688 PWs) bands (ev): -18.9315 -18.9315 -18.9314 -18.9314 -9.1058 -9.1054 -9.1043 -9.1016 -8.8558 -8.8504 -8.8496 -8.8483 -8.0514 -8.0501 -8.0487 -8.0466 -5.0045 -5.0045 -5.0038 -5.0032 -2.8675 -2.8675 -2.8671 -2.8671 -2.3524 -2.3522 -2.3520 -2.3518 5.2036 5.2040 5.2044 5.2044 6.5831 6.5835 6.5851 6.5852 k = 0.5000 0.2144 0.4529 ( 4700 PWs) bands (ev): -18.9310 -18.9310 -18.9310 -18.9310 -9.1070 -9.1065 -9.1052 -9.1025 -8.8575 -8.8521 -8.8509 -8.8498 -8.0648 -8.0635 -8.0623 -8.0601 -4.9715 -4.9715 -4.9709 -4.9702 -2.8765 -2.8764 -2.8760 -2.8760 -2.3551 -2.3548 -2.3547 -2.3545 5.1927 5.1932 5.1936 5.1936 6.5747 6.5750 6.5768 6.5768 k = 0.5000 0.2297 0.4529 ( 4704 PWs) bands (ev): -18.9305 -18.9305 -18.9305 -18.9305 -9.1086 -9.1080 -9.1066 -9.1039 -8.8586 -8.8534 -8.8517 -8.8508 -8.0784 -8.0769 -8.0760 -8.0737 -4.9381 -4.9380 -4.9375 -4.9368 -2.8855 -2.8855 -2.8850 -2.8850 -2.3577 -2.3574 -2.3572 -2.3570 5.1799 5.1804 5.1808 5.1808 6.5667 6.5670 6.5688 6.5689 k = 0.5000 0.2450 0.4529 ( 4704 PWs) bands (ev): -18.9301 -18.9301 -18.9301 -18.9301 -9.1107 -9.1100 -9.1084 -9.1058 -8.8592 -8.8540 -8.8520 -8.8512 -8.0919 -8.0902 -8.0896 -8.0871 -4.9045 -4.9045 -4.9040 -4.9033 -2.8947 -2.8946 -2.8942 -2.8941 -2.3602 -2.3599 -2.3597 -2.3595 5.1651 5.1656 5.1660 5.1660 6.5596 6.5598 6.5617 6.5619 k = 0.5000 0.2604 0.4529 ( 4704 PWs) bands (ev): -18.9296 -18.9296 -18.9296 -18.9296 -9.1132 -9.1125 -9.1107 -9.1082 -8.8591 -8.8541 -8.8516 -8.8510 -8.1051 -8.1034 -8.1031 -8.1004 -4.8712 -4.8712 -4.8708 -4.8701 -2.9037 -2.9037 -2.9032 -2.9032 -2.3626 -2.3624 -2.3621 -2.3619 5.1483 5.1488 5.1492 5.1492 6.5539 6.5541 6.5559 6.5561 k = 0.5000 0.2757 0.4529 ( 4696 PWs) bands (ev): -18.9291 -18.9291 -18.9291 -18.9291 -9.1161 -9.1153 -9.1135 -9.1111 -8.8584 -8.8536 -8.8508 -8.8503 -8.1181 -8.1163 -8.1162 -8.1134 -4.8384 -4.8384 -4.8380 -4.8373 -2.9127 -2.9127 -2.9121 -2.9121 -2.3649 -2.3646 -2.3644 -2.3642 5.1297 5.1302 5.1305 5.1306 6.5499 6.5500 6.5519 6.5521 k = 0.5000 0.2910 0.4529 ( 4684 PWs) bands (ev): -18.9287 -18.9287 -18.9287 -18.9287 -9.1194 -9.1186 -9.1166 -9.1143 -8.8572 -8.8526 -8.8493 -8.8490 -8.1308 -8.1290 -8.1288 -8.1261 -4.8065 -4.8065 -4.8061 -4.8054 -2.9214 -2.9214 -2.9209 -2.9208 -2.3670 -2.3667 -2.3665 -2.3663 5.1095 5.1101 5.1104 5.1104 6.5479 6.5479 6.5497 6.5500 k = 0.5000 0.3063 0.4529 ( 4680 PWs) bands (ev): -18.9282 -18.9282 -18.9282 -18.9282 -9.1230 -9.1222 -9.1200 -9.1179 -8.8554 -8.8511 -8.8475 -8.8472 -8.1429 -8.1413 -8.1408 -8.1382 -4.7757 -4.7756 -4.7754 -4.7746 -2.9298 -2.9298 -2.9293 -2.9293 -2.3689 -2.3687 -2.3684 -2.3682 5.0882 5.0887 5.0890 5.0890 6.5478 6.5479 6.5496 6.5499 k = 0.5000 0.3216 0.4529 ( 4688 PWs) bands (ev): -18.9278 -18.9278 -18.9278 -18.9278 -9.1268 -9.1260 -9.1237 -9.1218 -8.8532 -8.8492 -8.8452 -8.8451 -8.1545 -8.1530 -8.1523 -8.1499 -4.7463 -4.7462 -4.7460 -4.7453 -2.9379 -2.9379 -2.9373 -2.9373 -2.3707 -2.3705 -2.3702 -2.3700 5.0660 5.0665 5.0668 5.0668 6.5497 6.5499 6.5515 6.5518 k = 0.5000 0.3369 0.4529 ( 4692 PWs) bands (ev): -18.9274 -18.9274 -18.9274 -18.9274 -9.1307 -9.1299 -9.1275 -9.1257 -8.8507 -8.8470 -8.8427 -8.8426 -8.1655 -8.1641 -8.1631 -8.1609 -4.7185 -4.7184 -4.7183 -4.7176 -2.9456 -2.9456 -2.9450 -2.9450 -2.3723 -2.3721 -2.3718 -2.3716 5.0435 5.0440 5.0442 5.0442 6.5536 6.5538 6.5552 6.5555 k = 0.5000 0.3522 0.4529 ( 4688 PWs) bands (ev): -18.9270 -18.9270 -18.9270 -18.9270 -9.1345 -9.1338 -9.1313 -9.1297 -8.8479 -8.8446 -8.8399 -8.8399 -8.1757 -8.1745 -8.1732 -8.1711 -4.6926 -4.6925 -4.6924 -4.6917 -2.9527 -2.9527 -2.9521 -2.9521 -2.3737 -2.3735 -2.3732 -2.3730 5.0212 5.0217 5.0219 5.0219 6.5590 6.5593 6.5606 6.5609 k = 0.5000 0.3676 0.4529 ( 4688 PWs) bands (ev): -18.9267 -18.9267 -18.9267 -18.9267 -9.1383 -9.1376 -9.1350 -9.1336 -8.8450 -8.8420 -8.8371 -8.8370 -8.1851 -8.1840 -8.1824 -8.1806 -4.6688 -4.6686 -4.6686 -4.6680 -2.9593 -2.9593 -2.9587 -2.9586 -2.3749 -2.3747 -2.3743 -2.3742 4.9996 5.0000 5.0002 5.0002 6.5658 6.5661 6.5672 6.5675 k = 0.5000 0.3829 0.4529 ( 4676 PWs) bands (ev): -18.9264 -18.9264 -18.9264 -18.9264 -9.1419 -9.1413 -9.1385 -9.1372 -8.8421 -8.8394 -8.8342 -8.8342 -8.1936 -8.1926 -8.1908 -8.1891 -4.6473 -4.6472 -4.6471 -4.6465 -2.9652 -2.9652 -2.9646 -2.9646 -2.3759 -2.3757 -2.3753 -2.3752 4.9791 4.9795 4.9796 4.9797 6.5734 6.5737 6.5748 6.5750 k = 0.5000 0.3982 0.4529 ( 4672 PWs) bands (ev): -18.9261 -18.9261 -18.9261 -18.9261 -9.1451 -9.1446 -9.1417 -9.1406 -8.8393 -8.8370 -8.8315 -8.8315 -8.2011 -8.2003 -8.1982 -8.1967 -4.6283 -4.6282 -4.6281 -4.6276 -2.9704 -2.9704 -2.9698 -2.9698 -2.3767 -2.3765 -2.3762 -2.3760 4.9604 4.9607 4.9608 4.9608 6.5814 6.5818 6.5827 6.5828 k = 0.5000 0.4135 0.4529 ( 4672 PWs) bands (ev): -18.9259 -18.9259 -18.9259 -18.9259 -9.1480 -9.1476 -9.1446 -9.1437 -8.8367 -8.8348 -8.8290 -8.8290 -8.2076 -8.2069 -8.2046 -8.2033 -4.6120 -4.6119 -4.6117 -4.6113 -2.9750 -2.9749 -2.9743 -2.9743 -2.3774 -2.3772 -2.3768 -2.3767 4.9437 4.9440 4.9440 4.9441 6.5894 6.5898 6.5905 6.5906 k = 0.5000 0.4288 0.4529 ( 4672 PWs) bands (ev): -18.9257 -18.9257 -18.9257 -18.9257 -9.1505 -9.1501 -9.1470 -9.1463 -8.8344 -8.8328 -8.8269 -8.8268 -8.2130 -8.2125 -8.2099 -8.2089 -4.5984 -4.5984 -4.5981 -4.5978 -2.9787 -2.9787 -2.9781 -2.9781 -2.3779 -2.3778 -2.3774 -2.3773 4.9295 4.9298 4.9298 4.9299 6.5968 6.5972 6.5977 6.5977 k = 0.5000 0.4441 0.4529 ( 4676 PWs) bands (ev): -18.9255 -18.9255 -18.9255 -18.9255 -9.1525 -9.1522 -9.1489 -9.1484 -8.8325 -8.8313 -8.8251 -8.8251 -8.2173 -8.2169 -8.2140 -8.2132 -4.5878 -4.5877 -4.5874 -4.5872 -2.9817 -2.9817 -2.9810 -2.9810 -2.3783 -2.3782 -2.3778 -2.3777 4.9181 4.9183 4.9184 4.9184 6.6031 6.6035 6.6038 6.6039 k = 0.5000 0.4594 0.4529 ( 4676 PWs) bands (ev): -18.9254 -18.9254 -18.9254 -18.9254 -9.1539 -9.1537 -9.1503 -9.1500 -8.8310 -8.8302 -8.8238 -8.8238 -8.2203 -8.2200 -8.2170 -8.2164 -4.5801 -4.5801 -4.5797 -4.5795 -2.9838 -2.9838 -2.9831 -2.9831 -2.3786 -2.3785 -2.3781 -2.3780 4.9098 4.9100 4.9101 4.9101 6.6080 6.6084 6.6085 6.6087 k = 0.5000 0.4748 0.4529 ( 4680 PWs) bands (ev): -18.9253 -18.9253 -18.9253 -18.9253 -9.1548 -9.1547 -9.1512 -9.1510 -8.8300 -8.8296 -8.8230 -8.8230 -8.2221 -8.2220 -8.2187 -8.2184 -4.5755 -4.5754 -4.5750 -4.5749 -2.9851 -2.9851 -2.9844 -2.9844 -2.3787 -2.3787 -2.3782 -2.3782 4.9048 4.9048 4.9050 4.9050 6.6111 6.6114 6.6115 6.6116 k = 0.5000 0.4901 0.4529 ( 4680 PWs) bands (ev): -18.9253 -18.9253 -18.9253 -18.9253 -9.1550 -9.1550 -9.1514 -9.1514 -8.8296 -8.8296 -8.8227 -8.8227 -8.2227 -8.2227 -8.2192 -8.2192 -4.5739 -4.5739 -4.5734 -4.5734 -2.9855 -2.9855 -2.9848 -2.9848 -2.3788 -2.3788 -2.3783 -2.3783 4.9031 4.9031 4.9033 4.9033 6.6123 6.6123 6.6126 6.6126 k = 0.5000 0.4901 0.4529 ( 4680 PWs) bands (ev): -18.9253 -18.9253 -18.9253 -18.9253 -9.1550 -9.1550 -9.1514 -9.1514 -8.8296 -8.8296 -8.8227 -8.8227 -8.2227 -8.2227 -8.2192 -8.2192 -4.5739 -4.5739 -4.5734 -4.5734 -2.9855 -2.9855 -2.9848 -2.9848 -2.3788 -2.3788 -2.3783 -2.3783 4.9031 4.9031 4.9033 4.9033 6.6123 6.6123 6.6126 6.6126 k = 0.4848 0.4901 0.4529 ( 4680 PWs) bands (ev): -18.9253 -18.9253 -18.9253 -18.9253 -9.1553 -9.1553 -9.1517 -9.1517 -8.8295 -8.8295 -8.8226 -8.8226 -8.2221 -8.2221 -8.2186 -8.2186 -4.5740 -4.5740 -4.5735 -4.5735 -2.9862 -2.9862 -2.9855 -2.9855 -2.3781 -2.3781 -2.3776 -2.3776 4.9035 4.9035 4.9037 4.9037 6.6101 6.6101 6.6104 6.6104 k = 0.4697 0.4901 0.4529 ( 4676 PWs) bands (ev): -18.9254 -18.9254 -18.9254 -18.9254 -9.1561 -9.1561 -9.1525 -9.1525 -8.8293 -8.8293 -8.8224 -8.8224 -8.2205 -8.2205 -8.2170 -8.2170 -4.5742 -4.5742 -4.5737 -4.5737 -2.9881 -2.9881 -2.9875 -2.9875 -2.3762 -2.3762 -2.3757 -2.3757 4.9046 4.9046 4.9048 4.9048 6.6036 6.6036 6.6039 6.6039 k = 0.4545 0.4901 0.4529 ( 4676 PWs) bands (ev): -18.9255 -18.9255 -18.9255 -18.9255 -9.1575 -9.1575 -9.1539 -9.1539 -8.8289 -8.8289 -8.8220 -8.8220 -8.2179 -8.2179 -8.2143 -8.2143 -4.5746 -4.5746 -4.5741 -4.5741 -2.9914 -2.9914 -2.9907 -2.9907 -2.3731 -2.3731 -2.3726 -2.3726 4.9065 4.9065 4.9067 4.9067 6.5929 6.5929 6.5933 6.5933 k = 0.4394 0.4901 0.4529 ( 4668 PWs) bands (ev): -18.9256 -18.9256 -18.9256 -18.9256 -9.1594 -9.1594 -9.1558 -9.1558 -8.8283 -8.8283 -8.8214 -8.8214 -8.2142 -8.2142 -8.2106 -8.2106 -4.5751 -4.5751 -4.5746 -4.5746 -2.9958 -2.9958 -2.9952 -2.9952 -2.3687 -2.3687 -2.3682 -2.3682 4.9091 4.9091 4.9093 4.9093 6.5786 6.5786 6.5790 6.5790 k = 0.4242 0.4901 0.4529 ( 4676 PWs) bands (ev): -18.9258 -18.9258 -18.9258 -18.9258 -9.1619 -9.1619 -9.1583 -9.1583 -8.8275 -8.8275 -8.8207 -8.8207 -8.2096 -8.2096 -8.2060 -8.2060 -4.5757 -4.5757 -4.5752 -4.5752 -3.0015 -3.0015 -3.0008 -3.0008 -2.3632 -2.3632 -2.3627 -2.3627 4.9121 4.9121 4.9123 4.9123 6.5609 6.5609 6.5614 6.5614 k = 0.4091 0.4901 0.4529 ( 4684 PWs) bands (ev): -18.9260 -18.9260 -18.9260 -18.9260 -9.1650 -9.1650 -9.1614 -9.1614 -8.8266 -8.8266 -8.8197 -8.8197 -8.2041 -8.2041 -8.2005 -8.2005 -4.5765 -4.5765 -4.5760 -4.5760 -3.0083 -3.0083 -3.0076 -3.0076 -2.3566 -2.3566 -2.3561 -2.3561 4.9156 4.9156 4.9158 4.9158 6.5405 6.5405 6.5410 6.5410 k = 0.3939 0.4901 0.4529 ( 4676 PWs) bands (ev): -18.9263 -18.9263 -18.9263 -18.9263 -9.1684 -9.1684 -9.1649 -9.1649 -8.8253 -8.8253 -8.8184 -8.8184 -8.1977 -8.1977 -8.1941 -8.1941 -4.5774 -4.5774 -4.5769 -4.5769 -3.0161 -3.0161 -3.0154 -3.0154 -2.3489 -2.3489 -2.3484 -2.3484 4.9194 4.9194 4.9196 4.9196 6.5178 6.5178 6.5184 6.5184 k = 0.3788 0.4901 0.4529 ( 4672 PWs) bands (ev): -18.9265 -18.9265 -18.9265 -18.9265 -9.1724 -9.1724 -9.1689 -9.1689 -8.8237 -8.8237 -8.8169 -8.8169 -8.1907 -8.1907 -8.1870 -8.1870 -4.5784 -4.5784 -4.5779 -4.5779 -3.0249 -3.0249 -3.0242 -3.0242 -2.3403 -2.3403 -2.3397 -2.3397 4.9232 4.9232 4.9235 4.9235 6.4935 6.4935 6.4941 6.4941 k = 0.3636 0.4901 0.4529 ( 4676 PWs) bands (ev): -18.9268 -18.9268 -18.9268 -18.9268 -9.1769 -9.1769 -9.1734 -9.1734 -8.8218 -8.8218 -8.8150 -8.8150 -8.1830 -8.1830 -8.1793 -8.1793 -4.5796 -4.5796 -4.5791 -4.5791 -3.0345 -3.0345 -3.0338 -3.0338 -2.3307 -2.3307 -2.3302 -2.3302 4.9270 4.9270 4.9272 4.9272 6.4680 6.4680 6.4687 6.4687 k = 0.3485 0.4901 0.4529 ( 4684 PWs) bands (ev): -18.9272 -18.9272 -18.9272 -18.9272 -9.1817 -9.1817 -9.1783 -9.1783 -8.8196 -8.8196 -8.8129 -8.8129 -8.1747 -8.1747 -8.1710 -8.1710 -4.5809 -4.5809 -4.5804 -4.5804 -3.0449 -3.0449 -3.0442 -3.0442 -2.3204 -2.3204 -2.3198 -2.3198 4.9305 4.9305 4.9308 4.9308 6.4417 6.4417 6.4424 6.4424 k = 0.3333 0.4901 0.4529 ( 4676 PWs) bands (ev): -18.9275 -18.9275 -18.9275 -18.9275 -9.1869 -9.1869 -9.1835 -9.1835 -8.8171 -8.8171 -8.8104 -8.8104 -8.1660 -8.1660 -8.1623 -8.1623 -4.5824 -4.5824 -4.5818 -4.5818 -3.0560 -3.0560 -3.0553 -3.0553 -2.3093 -2.3093 -2.3087 -2.3087 4.9335 4.9335 4.9338 4.9338 6.4151 6.4151 6.4159 6.4159 k = 0.3182 0.4901 0.4529 ( 4688 PWs) bands (ev): -18.9279 -18.9279 -18.9279 -18.9279 -9.1925 -9.1925 -9.1891 -9.1891 -8.8143 -8.8143 -8.8076 -8.8076 -8.1569 -8.1569 -8.1532 -8.1532 -4.5839 -4.5839 -4.5834 -4.5834 -3.0675 -3.0675 -3.0668 -3.0668 -2.2976 -2.2976 -2.2970 -2.2970 4.9360 4.9360 4.9363 4.9363 6.3884 6.3884 6.3892 6.3892 k = 0.3030 0.4901 0.4529 ( 4688 PWs) bands (ev): -18.9283 -18.9283 -18.9283 -18.9283 -9.1983 -9.1983 -9.1950 -9.1950 -8.8112 -8.8112 -8.8045 -8.8045 -8.1476 -8.1476 -8.1438 -8.1438 -4.5856 -4.5856 -4.5850 -4.5850 -3.0795 -3.0795 -3.0788 -3.0788 -2.2854 -2.2854 -2.2848 -2.2848 4.9376 4.9376 4.9379 4.9379 6.3617 6.3617 6.3626 6.3626 k = 0.2879 0.4901 0.4529 ( 4692 PWs) bands (ev): -18.9287 -18.9287 -18.9287 -18.9287 -9.2043 -9.2043 -9.2010 -9.2010 -8.8078 -8.8078 -8.8011 -8.8011 -8.1380 -8.1380 -8.1342 -8.1342 -4.5873 -4.5873 -4.5867 -4.5867 -3.0918 -3.0918 -3.0911 -3.0911 -2.2727 -2.2727 -2.2721 -2.2721 4.9383 4.9383 4.9386 4.9386 6.3351 6.3351 6.3360 6.3360 k = 0.2727 0.4901 0.4529 ( 4700 PWs) bands (ev): -18.9291 -18.9291 -18.9291 -18.9291 -9.2104 -9.2104 -9.2072 -9.2072 -8.8041 -8.8041 -8.7975 -8.7975 -8.1285 -8.1285 -8.1246 -8.1246 -4.5891 -4.5891 -4.5886 -4.5886 -3.1044 -3.1044 -3.1037 -3.1037 -2.2597 -2.2597 -2.2591 -2.2591 4.9380 4.9380 4.9384 4.9384 6.3084 6.3084 6.3093 6.3093 k = 0.2576 0.4901 0.4529 ( 4712 PWs) bands (ev): -18.9295 -18.9295 -18.9295 -18.9295 -9.2167 -9.2167 -9.2135 -9.2135 -8.8003 -8.8003 -8.7937 -8.7937 -8.1189 -8.1189 -8.1150 -8.1150 -4.5911 -4.5911 -4.5905 -4.5905 -3.1170 -3.1170 -3.1163 -3.1163 -2.2466 -2.2466 -2.2459 -2.2459 4.9367 4.9367 4.9370 4.9370 6.2814 6.2814 6.2824 6.2824 k = 0.2424 0.4901 0.4529 ( 4704 PWs) bands (ev): -18.9299 -18.9299 -18.9299 -18.9299 -9.2229 -9.2229 -9.2198 -9.2198 -8.7963 -8.7963 -8.7897 -8.7897 -8.1093 -8.1093 -8.1054 -8.1054 -4.5930 -4.5930 -4.5924 -4.5924 -3.1295 -3.1295 -3.1289 -3.1289 -2.2333 -2.2333 -2.2326 -2.2326 4.9342 4.9342 4.9346 4.9346 6.2539 6.2539 6.2549 6.2549 k = 0.2273 0.4901 0.4529 ( 4692 PWs) bands (ev): -18.9303 -18.9303 -18.9303 -18.9303 -9.2291 -9.2291 -9.2260 -9.2260 -8.7921 -8.7921 -8.7856 -8.7856 -8.0999 -8.0999 -8.0959 -8.0959 -4.5950 -4.5950 -4.5944 -4.5944 -3.1419 -3.1419 -3.1413 -3.1413 -2.2200 -2.2200 -2.2193 -2.2193 4.9308 4.9308 4.9311 4.9311 6.2254 6.2254 6.2264 6.2264 k = 0.2121 0.4901 0.4529 ( 4692 PWs) bands (ev): -18.9307 -18.9307 -18.9307 -18.9307 -9.2351 -9.2351 -9.2322 -9.2322 -8.7879 -8.7879 -8.7814 -8.7814 -8.0907 -8.0907 -8.0867 -8.0867 -4.5970 -4.5970 -4.5964 -4.5964 -3.1541 -3.1541 -3.1535 -3.1535 -2.2068 -2.2068 -2.2062 -2.2062 4.9263 4.9263 4.9267 4.9267 6.1957 6.1957 6.1968 6.1968 k = 0.1970 0.4901 0.4529 ( 4692 PWs) bands (ev): -18.9311 -18.9311 -18.9311 -18.9311 -9.2411 -9.2411 -9.2382 -9.2382 -8.7838 -8.7838 -8.7773 -8.7773 -8.0819 -8.0819 -8.0778 -8.0778 -4.5990 -4.5990 -4.5984 -4.5984 -3.1659 -3.1659 -3.1653 -3.1653 -2.1940 -2.1940 -2.1933 -2.1933 4.9210 4.9210 4.9215 4.9215 6.1647 6.1647 6.1658 6.1658 k = 0.1818 0.4901 0.4529 ( 4680 PWs) bands (ev): -18.9315 -18.9315 -18.9315 -18.9315 -9.2468 -9.2468 -9.2439 -9.2439 -8.7796 -8.7796 -8.7732 -8.7732 -8.0734 -8.0734 -8.0693 -8.0693 -4.6010 -4.6010 -4.6004 -4.6004 -3.1773 -3.1773 -3.1767 -3.1767 -2.1814 -2.1814 -2.1808 -2.1808 4.9151 4.9151 4.9155 4.9155 6.1327 6.1327 6.1338 6.1338 k = 0.1667 0.4901 0.4529 ( 4676 PWs) bands (ev): -18.9319 -18.9319 -18.9319 -18.9319 -9.2522 -9.2522 -9.2494 -9.2494 -8.7756 -8.7756 -8.7692 -8.7692 -8.0653 -8.0653 -8.0612 -8.0612 -4.6029 -4.6029 -4.6024 -4.6024 -3.1881 -3.1881 -3.1876 -3.1876 -2.1694 -2.1694 -2.1687 -2.1687 4.9086 4.9086 4.9091 4.9091 6.1000 6.1000 6.1010 6.1010 k = 0.1515 0.4901 0.4529 ( 4672 PWs) bands (ev): -18.9322 -18.9322 -18.9322 -18.9322 -9.2573 -9.2573 -9.2546 -9.2546 -8.7717 -8.7717 -8.7653 -8.7653 -8.0577 -8.0577 -8.0536 -8.0536 -4.6048 -4.6048 -4.6043 -4.6043 -3.1983 -3.1983 -3.1978 -3.1978 -2.1579 -2.1579 -2.1573 -2.1573 4.9019 4.9019 4.9023 4.9023 6.0673 6.0673 6.0682 6.0682 k = 0.1364 0.4901 0.4529 ( 4668 PWs) bands (ev): -18.9326 -18.9326 -18.9326 -18.9326 -9.2621 -9.2621 -9.2594 -9.2594 -8.7680 -8.7680 -8.7616 -8.7616 -8.0507 -8.0507 -8.0466 -8.0466 -4.6066 -4.6066 -4.6061 -4.6061 -3.2078 -3.2078 -3.2073 -3.2073 -2.1472 -2.1472 -2.1465 -2.1465 4.8950 4.8950 4.8955 4.8955 6.0352 6.0352 6.0361 6.0361 k = 0.1212 0.4901 0.4529 ( 4668 PWs) bands (ev): -18.9329 -18.9329 -18.9329 -18.9329 -9.2665 -9.2665 -9.2638 -9.2638 -8.7646 -8.7646 -8.7582 -8.7582 -8.0443 -8.0443 -8.0401 -8.0401 -4.6083 -4.6083 -4.6078 -4.6078 -3.2165 -3.2165 -3.2160 -3.2160 -2.1373 -2.1373 -2.1366 -2.1366 4.8882 4.8882 4.8887 4.8887 6.0045 6.0045 6.0053 6.0053 k = 0.1061 0.4901 0.4529 ( 4668 PWs) bands (ev): -18.9331 -18.9331 -18.9331 -18.9331 -9.2704 -9.2704 -9.2677 -9.2677 -8.7615 -8.7615 -8.7551 -8.7551 -8.0385 -8.0385 -8.0343 -8.0343 -4.6098 -4.6098 -4.6093 -4.6093 -3.2243 -3.2243 -3.2239 -3.2239 -2.1283 -2.1283 -2.1276 -2.1276 4.8817 4.8817 4.8822 4.8822 5.9758 5.9758 5.9766 5.9766 k = 0.0909 0.4901 0.4529 ( 4664 PWs) bands (ev): -18.9334 -18.9334 -18.9334 -18.9334 -9.2739 -9.2739 -9.2712 -9.2712 -8.7587 -8.7587 -8.7523 -8.7523 -8.0334 -8.0334 -8.0292 -8.0292 -4.6112 -4.6112 -4.6107 -4.6107 -3.2312 -3.2312 -3.2309 -3.2309 -2.1203 -2.1203 -2.1196 -2.1196 4.8757 4.8757 4.8762 4.8762 5.9499 5.9499 5.9505 5.9505 k = 0.0758 0.4901 0.4529 ( 4660 PWs) bands (ev): -18.9336 -18.9336 -18.9336 -18.9336 -9.2769 -9.2769 -9.2742 -9.2742 -8.7562 -8.7562 -8.7499 -8.7499 -8.0291 -8.0291 -8.0248 -8.0248 -4.6124 -4.6124 -4.6120 -4.6120 -3.2372 -3.2372 -3.2368 -3.2368 -2.1133 -2.1133 -2.1126 -2.1126 4.8703 4.8703 4.8708 4.8708 5.9271 5.9271 5.9277 5.9277 k = 0.0606 0.4901 0.4529 ( 4660 PWs) bands (ev): -18.9337 -18.9337 -18.9337 -18.9337 -9.2793 -9.2793 -9.2767 -9.2767 -8.7542 -8.7542 -8.7479 -8.7479 -8.0254 -8.0254 -8.0212 -8.0212 -4.6134 -4.6134 -4.6130 -4.6130 -3.2421 -3.2421 -3.2418 -3.2418 -2.1076 -2.1076 -2.1069 -2.1069 4.8657 4.8657 4.8662 4.8662 5.9079 5.9079 5.9084 5.9084 k = 0.0455 0.4901 0.4529 ( 4648 PWs) bands (ev): -18.9339 -18.9339 -18.9339 -18.9339 -9.2813 -9.2813 -9.2787 -9.2787 -8.7526 -8.7526 -8.7463 -8.7463 -8.0226 -8.0226 -8.0183 -8.0183 -4.6142 -4.6142 -4.6138 -4.6138 -3.2459 -3.2459 -3.2457 -3.2457 -2.1030 -2.1030 -2.1023 -2.1023 4.8620 4.8620 4.8625 4.8625 5.8926 5.8926 5.8931 5.8931 k = 0.0303 0.4901 0.4529 ( 4644 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.2827 -9.2827 -9.2801 -9.2801 -8.7514 -8.7514 -8.7451 -8.7451 -8.0205 -8.0205 -8.0163 -8.0163 -4.6148 -4.6148 -4.6144 -4.6144 -3.2487 -3.2487 -3.2485 -3.2485 -2.0997 -2.0997 -2.0990 -2.0990 4.8593 4.8593 4.8598 4.8598 5.8815 5.8815 5.8820 5.8820 k = 0.0152 0.4901 0.4529 ( 4632 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.2835 -9.2835 -9.2809 -9.2809 -8.7507 -8.7507 -8.7444 -8.7444 -8.0193 -8.0193 -8.0150 -8.0150 -4.6151 -4.6151 -4.6147 -4.6147 -3.2504 -3.2504 -3.2502 -3.2502 -2.0977 -2.0977 -2.0970 -2.0970 4.8576 4.8576 4.8581 4.8581 5.8748 5.8748 5.8753 5.8753 k = 0.0000 0.4901 0.4529 ( 4636 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.2838 -9.2838 -9.2812 -9.2812 -8.7505 -8.7505 -8.7442 -8.7442 -8.0189 -8.0189 -8.0146 -8.0146 -4.6152 -4.6152 -4.6149 -4.6149 -3.2509 -3.2509 -3.2507 -3.2507 -2.0971 -2.0971 -2.0964 -2.0964 4.8571 4.8571 4.8576 4.8576 5.8726 5.8726 5.8731 5.8731 k = 0.0000 0.4901 0.4529 ( 4636 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.2838 -9.2838 -9.2812 -9.2812 -8.7505 -8.7505 -8.7442 -8.7442 -8.0189 -8.0189 -8.0146 -8.0146 -4.6152 -4.6152 -4.6149 -4.6149 -3.2509 -3.2509 -3.2507 -3.2507 -2.0971 -2.0971 -2.0964 -2.0964 4.8571 4.8571 4.8576 4.8576 5.8726 5.8726 5.8731 5.8731 k = 0.0000 0.4748 0.4529 ( 4640 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.2834 -9.2832 -9.2808 -9.2807 -8.7506 -8.7506 -8.7444 -8.7443 -8.0188 -8.0186 -8.0145 -8.0143 -4.6168 -4.6167 -4.6164 -4.6162 -3.2504 -3.2503 -3.2502 -3.2502 -2.0972 -2.0971 -2.0965 -2.0965 4.8567 4.8568 4.8573 4.8573 5.8727 5.8729 5.8733 5.8733 k = 0.0000 0.4594 0.4529 ( 4644 PWs) bands (ev): -18.9341 -18.9341 -18.9341 -18.9341 -9.2820 -9.2818 -9.2794 -9.2792 -8.7510 -8.7510 -8.7448 -8.7447 -8.0182 -8.0179 -8.0140 -8.0137 -4.6212 -4.6210 -4.6209 -4.6205 -3.2488 -3.2486 -3.2486 -3.2484 -2.0974 -2.0974 -2.0967 -2.0967 4.8557 4.8559 4.8563 4.8563 5.8736 5.8738 5.8741 5.8742 k = 0.0000 0.4441 0.4529 ( 4650 PWs) bands (ev): -18.9342 -18.9342 -18.9342 -18.9342 -9.2797 -9.2793 -9.2771 -9.2768 -8.7517 -8.7517 -8.7455 -8.7454 -8.0173 -8.0168 -8.0131 -8.0126 -4.6284 -4.6282 -4.6281 -4.6276 -3.2460 -3.2458 -3.2458 -3.2456 -2.0978 -2.0978 -2.0971 -2.0971 4.8540 4.8542 4.8546 4.8546 5.8755 5.8758 5.8760 5.8761 k = 0.0000 0.4288 0.4529 ( 4656 PWs) bands (ev): -18.9344 -18.9344 -18.9344 -18.9344 -9.2765 -9.2760 -9.2738 -9.2735 -8.7527 -8.7526 -8.7465 -8.7463 -8.0160 -8.0153 -8.0118 -8.0112 -4.6385 -4.6383 -4.6381 -4.6376 -3.2421 -3.2419 -3.2419 -3.2417 -2.0984 -2.0983 -2.0977 -2.0977 4.8514 4.8517 4.8520 4.8520 5.8792 5.8796 5.8797 5.8798 k = 0.0000 0.4135 0.4529 ( 4660 PWs) bands (ev): -18.9346 -18.9346 -18.9346 -18.9346 -9.2724 -9.2718 -9.2697 -9.2693 -8.7538 -8.7538 -8.7478 -8.7475 -8.0142 -8.0134 -8.0101 -8.0093 -4.6513 -4.6511 -4.6508 -4.6503 -3.2372 -3.2370 -3.2369 -3.2367 -2.0991 -2.0990 -2.0984 -2.0983 4.8477 4.8481 4.8484 4.8484 5.8853 5.8858 5.8859 5.8860 k = 0.0000 0.3982 0.4529 ( 4664 PWs) bands (ev): -18.9349 -18.9349 -18.9349 -18.9349 -9.2675 -9.2667 -9.2647 -9.2642 -8.7553 -8.7552 -8.7493 -8.7489 -8.0121 -8.0111 -8.0080 -8.0071 -4.6667 -4.6666 -4.6661 -4.6655 -3.2313 -3.2311 -3.2309 -3.2307 -2.0999 -2.0998 -2.0992 -2.0992 4.8429 4.8433 4.8436 4.8436 5.8948 5.8953 5.8953 5.8954 k = 0.0000 0.3829 0.4529 ( 4660 PWs) bands (ev): -18.9352 -18.9352 -18.9352 -18.9352 -9.2617 -9.2608 -9.2589 -9.2583 -8.7569 -8.7569 -8.7510 -8.7506 -8.0095 -8.0084 -8.0054 -8.0044 -4.6846 -4.6845 -4.6839 -4.6833 -3.2244 -3.2241 -3.2239 -3.2237 -2.1008 -2.1007 -2.1001 -2.1001 4.8367 4.8372 4.8374 4.8374 5.9080 5.9086 5.9086 5.9087 k = 0.0000 0.3676 0.4529 ( 4656 PWs) bands (ev): -18.9355 -18.9355 -18.9355 -18.9355 -9.2552 -9.2541 -9.2523 -9.2517 -8.7588 -8.7588 -8.7530 -8.7525 -8.0065 -8.0052 -8.0025 -8.0013 -4.7048 -4.7047 -4.7040 -4.7034 -3.2165 -3.2162 -3.2160 -3.2158 -2.1019 -2.1017 -2.1011 -2.1011 4.8292 4.8297 4.8299 4.8299 5.9256 5.9261 5.9262 5.9263 k = 0.0000 0.3522 0.4529 ( 4660 PWs) bands (ev): -18.9359 -18.9359 -18.9359 -18.9359 -9.2479 -9.2467 -9.2451 -9.2443 -8.7610 -8.7609 -8.7552 -8.7547 -8.0031 -8.0017 -7.9992 -7.9979 -4.7272 -4.7271 -4.7263 -4.7256 -3.2078 -3.2075 -3.2072 -3.2070 -2.1030 -2.1028 -2.1022 -2.1022 4.8202 4.8208 4.8209 4.8210 5.9477 5.9483 5.9483 5.9485 k = 0.0000 0.3369 0.4529 ( 4666 PWs) bands (ev): -18.9363 -18.9363 -18.9363 -18.9363 -9.2401 -9.2387 -9.2372 -9.2363 -8.7633 -8.7633 -8.7577 -8.7571 -7.9993 -7.9977 -7.9955 -7.9940 -4.7515 -4.7515 -4.7505 -4.7498 -3.1983 -3.1980 -3.1977 -3.1975 -2.1041 -2.1040 -2.1034 -2.1034 4.8099 4.8105 4.8106 4.8106 5.9745 5.9750 5.9751 5.9753 k = 0.0000 0.3216 0.4529 ( 4674 PWs) bands (ev): -18.9367 -18.9367 -18.9367 -18.9367 -9.2316 -9.2301 -9.2287 -9.2277 -8.7658 -8.7658 -8.7603 -8.7596 -7.9951 -7.9933 -7.9914 -7.9897 -4.7776 -4.7776 -4.7765 -4.7758 -3.1881 -3.1878 -3.1875 -3.1873 -2.1054 -2.1052 -2.1047 -2.1046 4.7983 4.7989 4.7991 4.7991 6.0059 6.0064 6.0065 6.0068 k = 0.0000 0.3063 0.4529 ( 4678 PWs) bands (ev): -18.9371 -18.9371 -18.9371 -18.9371 -9.2227 -9.2211 -9.2197 -9.2187 -8.7685 -8.7685 -8.7631 -8.7624 -7.9905 -7.9886 -7.9869 -7.9851 -4.8052 -4.8052 -4.8040 -4.8033 -3.1773 -3.1770 -3.1766 -3.1765 -2.1066 -2.1065 -2.1059 -2.1059 4.7857 4.7863 4.7864 4.7864 6.0417 6.0421 6.0423 6.0426 k = 0.0000 0.2910 0.4529 ( 4666 PWs) bands (ev): -18.9376 -18.9376 -18.9376 -18.9376 -9.2133 -9.2115 -9.2103 -9.2092 -8.7713 -8.7713 -8.7661 -8.7653 -7.9855 -7.9834 -7.9820 -7.9800 -4.8340 -4.8340 -4.8327 -4.8320 -3.1660 -3.1657 -3.1653 -3.1651 -2.1079 -2.1077 -2.1072 -2.1071 4.7722 4.7728 4.7729 4.7729 6.0816 6.0819 6.0821 6.0824 k = 0.0000 0.2757 0.4529 ( 4660 PWs) bands (ev): -18.9381 -18.9381 -18.9381 -18.9381 -9.2036 -9.2017 -9.2006 -9.1993 -8.7743 -8.7743 -8.7692 -8.7683 -7.9801 -7.9778 -7.9767 -7.9746 -4.8639 -4.8639 -4.8625 -4.8618 -3.1542 -3.1539 -3.1535 -3.1533 -2.1091 -2.1090 -2.1084 -2.1084 4.7581 4.7587 4.7588 4.7588 6.1251 6.1254 6.1256 6.1259 k = 0.0000 0.2604 0.4529 ( 4660 PWs) bands (ev): -18.9385 -18.9385 -18.9385 -18.9385 -9.1937 -9.1916 -9.1906 -9.1892 -8.7774 -8.7773 -8.7724 -8.7715 -7.9744 -7.9720 -7.9712 -7.9689 -4.8945 -4.8945 -4.8930 -4.8923 -3.1422 -3.1419 -3.1414 -3.1412 -2.1104 -2.1103 -2.1097 -2.1097 4.7435 4.7441 4.7442 4.7442 6.1718 6.1720 6.1723 6.1726 k = 0.0000 0.2450 0.4529 ( 4664 PWs) bands (ev): -18.9390 -18.9390 -18.9390 -18.9390 -9.1836 -9.1814 -9.1805 -9.1790 -8.7806 -8.7805 -8.7758 -8.7748 -7.9684 -7.9658 -7.9653 -7.9629 -4.9256 -4.9256 -4.9240 -4.9233 -3.1299 -3.1296 -3.1291 -3.1289 -2.1117 -2.1115 -2.1111 -2.1110 4.7288 4.7294 4.7295 4.7295 6.2211 6.2212 6.2216 6.2219 k = 0.0000 0.2297 0.4529 ( 4652 PWs) bands (ev): -18.9395 -18.9395 -18.9395 -18.9395 -9.1734 -9.1710 -9.1704 -9.1687 -8.7839 -8.7837 -8.7792 -8.7782 -7.9621 -7.9594 -7.9592 -7.9567 -4.9569 -4.9568 -4.9551 -4.9544 -3.1175 -3.1172 -3.1167 -3.1165 -2.1130 -2.1128 -2.1123 -2.1123 4.7141 4.7146 4.7147 4.7147 6.2725 6.2726 6.2731 6.2733 k = 0.0000 0.2144 0.4529 ( 4668 PWs) bands (ev): -18.9400 -18.9400 -18.9400 -18.9400 -9.1633 -9.1608 -9.1603 -9.1585 -8.7873 -8.7870 -8.7828 -8.7816 -7.9557 -7.9529 -7.9528 -7.9502 -4.9880 -4.9879 -4.9862 -4.9855 -3.1052 -3.1049 -3.1044 -3.1042 -2.1142 -2.1141 -2.1136 -2.1136 4.6995 4.7001 4.7001 4.7002 6.3255 6.3255 6.3260 6.3262 k = 0.0000 0.1991 0.4529 ( 4662 PWs) bands (ev): -18.9404 -18.9404 -18.9404 -18.9404 -9.1532 -9.1505 -9.1502 -9.1483 -8.7906 -8.7903 -8.7863 -8.7851 -7.9491 -7.9465 -7.9461 -7.9437 -5.0187 -5.0186 -5.0168 -5.0161 -3.0931 -3.0928 -3.0922 -3.0921 -2.1154 -2.1153 -2.1148 -2.1148 4.6854 4.6859 4.6860 4.6860 6.3793 6.3794 6.3799 6.3801 k = 0.0000 0.1838 0.4529 ( 4656 PWs) bands (ev): -18.9409 -18.9409 -18.9409 -18.9409 -9.1434 -9.1406 -9.1404 -9.1384 -8.7940 -8.7936 -8.7899 -8.7886 -7.9424 -7.9400 -7.9393 -7.9370 -5.0487 -5.0486 -5.0467 -5.0460 -3.0812 -3.0809 -3.0803 -3.0802 -2.1166 -2.1165 -2.1160 -2.1160 4.6718 4.6723 4.6723 4.6724 6.4335 6.4336 6.4342 6.4343 k = 0.0000 0.1685 0.4529 ( 4664 PWs) bands (ev): -18.9413 -18.9413 -18.9413 -18.9413 -9.1339 -9.1310 -9.1309 -9.1288 -8.7973 -8.7968 -8.7934 -8.7920 -7.9358 -7.9335 -7.9325 -7.9304 -5.0777 -5.0776 -5.0756 -5.0750 -3.0697 -3.0694 -3.0688 -3.0687 -2.1178 -2.1176 -2.1172 -2.1172 4.6589 4.6593 4.6593 4.6594 6.4874 6.4876 6.4882 6.4882 k = 0.0000 0.1531 0.4529 ( 4674 PWs) bands (ev): -18.9418 -18.9418 -18.9418 -18.9418 -9.1248 -9.1220 -9.1217 -9.1197 -8.8005 -8.7999 -8.7968 -8.7954 -7.9292 -7.9271 -7.9258 -7.9239 -5.1054 -5.1053 -5.1031 -5.1026 -3.0587 -3.0584 -3.0578 -3.0577 -2.1189 -2.1187 -2.1184 -2.1183 4.6467 4.6471 4.6472 4.6472 6.5404 6.5407 6.5413 6.5413 k = 0.0000 0.1378 0.4529 ( 4678 PWs) bands (ev): -18.9422 -18.9422 -18.9422 -18.9422 -9.1162 -9.1135 -9.1129 -9.1111 -8.8036 -8.8029 -8.8002 -8.7987 -7.9229 -7.9210 -7.9193 -7.9176 -5.1314 -5.1313 -5.1291 -5.1286 -3.0484 -3.0481 -3.0475 -3.0473 -2.1199 -2.1197 -2.1194 -2.1194 4.6354 4.6358 4.6359 4.6359 6.5920 6.5923 6.5928 6.5928 k = 0.0000 0.1225 0.4529 ( 4676 PWs) bands (ev): -18.9425 -18.9425 -18.9425 -18.9425 -9.1081 -9.1056 -9.1048 -9.1030 -8.8065 -8.8057 -8.8034 -8.8019 -7.9168 -7.9151 -7.9132 -7.9116 -5.1556 -5.1555 -5.1532 -5.1527 -3.0387 -3.0385 -3.0379 -3.0377 -2.1208 -2.1207 -2.1204 -2.1204 4.6252 4.6255 4.6256 4.6256 6.6413 6.6417 6.6422 6.6422 k = 0.0000 0.1072 0.4529 ( 4688 PWs) bands (ev): -18.9429 -18.9429 -18.9428 -18.9428 -9.1007 -9.0985 -9.0973 -9.0957 -8.8092 -8.8083 -8.8064 -8.8048 -7.9112 -7.9096 -7.9074 -7.9061 -5.1776 -5.1776 -5.1751 -5.1747 -3.0300 -3.0298 -3.0291 -3.0290 -2.1217 -2.1216 -2.1213 -2.1213 4.6159 4.6162 4.6163 4.6164 6.6878 6.6883 6.6886 6.6888 k = 0.0000 0.0919 0.4529 ( 4702 PWs) bands (ev): -18.9432 -18.9432 -18.9432 -18.9432 -9.0941 -9.0921 -9.0906 -9.0891 -8.8117 -8.8107 -8.8092 -8.8076 -7.9060 -7.9047 -7.9022 -7.9010 -5.1973 -5.1972 -5.1947 -5.1943 -3.0222 -3.0220 -3.0213 -3.0212 -2.1225 -2.1224 -2.1222 -2.1222 4.6078 4.6081 4.6082 4.6082 6.7308 6.7313 6.7316 6.7317 k = 0.0000 0.0766 0.4529 ( 4698 PWs) bands (ev): -18.9434 -18.9434 -18.9434 -18.9434 -9.0883 -9.0865 -9.0847 -9.0834 -8.8138 -8.8127 -8.8117 -8.8100 -7.9014 -7.9003 -7.8975 -7.8966 -5.2143 -5.2143 -5.2117 -5.2113 -3.0154 -3.0153 -3.0146 -3.0145 -2.1232 -2.1231 -2.1229 -2.1229 4.6008 4.6011 4.6012 4.6012 6.7694 6.7700 6.7702 6.7704 k = 0.0000 0.0613 0.4529 ( 4700 PWs) bands (ev): -18.9436 -18.9436 -18.9436 -18.9436 -9.0834 -9.0819 -9.0797 -9.0787 -8.8156 -8.8144 -8.8139 -8.8122 -7.8975 -7.8966 -7.8936 -7.8928 -5.2285 -5.2285 -5.2258 -5.2256 -3.0097 -3.0096 -3.0089 -3.0088 -2.1238 -2.1237 -2.1235 -2.1235 4.5951 4.5953 4.5954 4.5955 6.8029 6.8035 6.8036 6.8039 k = 0.0000 0.0459 0.4529 ( 4700 PWs) bands (ev): -18.9438 -18.9438 -18.9438 -18.9438 -9.0794 -9.0783 -9.0757 -9.0749 -8.8170 -8.8157 -8.8157 -8.8140 -7.8943 -7.8937 -7.8904 -7.8898 -5.2398 -5.2397 -5.2370 -5.2368 -3.0052 -3.0052 -3.0044 -3.0043 -2.1242 -2.1241 -2.1240 -2.1240 4.5906 4.5907 4.5909 4.5909 6.8304 6.8310 6.8310 6.8314 k = 0.0000 0.0306 0.4529 ( 4702 PWs) bands (ev): -18.9439 -18.9439 -18.9439 -18.9439 -9.0765 -9.0757 -9.0728 -9.0723 -8.8180 -8.8171 -8.8165 -8.8154 -7.8920 -7.8916 -7.8880 -7.8876 -5.2479 -5.2479 -5.2451 -5.2449 -3.0020 -3.0020 -3.0012 -3.0011 -2.1245 -2.1245 -2.1244 -2.1244 4.5874 4.5875 4.5877 4.5877 6.8510 6.8514 6.8517 6.8519 k = 0.0000 0.0153 0.4529 ( 4706 PWs) bands (ev): -18.9440 -18.9440 -18.9439 -18.9439 -9.0747 -9.0743 -9.0710 -9.0707 -8.8185 -8.8180 -8.8169 -8.8164 -7.8905 -7.8903 -7.8865 -7.8863 -5.2528 -5.2528 -5.2499 -5.2499 -3.0000 -3.0000 -2.9992 -2.9992 -2.1247 -2.1247 -2.1247 -2.1246 4.5854 4.5855 4.5857 4.5857 6.8639 6.8641 6.8645 6.8646 k = 0.0000 0.0000 0.4529 ( 4714 PWs) bands (ev): -18.9440 -18.9440 -18.9440 -18.9440 -9.0739 -9.0739 -9.0703 -9.0703 -8.8185 -8.8185 -8.8169 -8.8169 -7.8900 -7.8900 -7.8860 -7.8860 -5.2545 -5.2545 -5.2516 -5.2516 -2.9994 -2.9994 -2.9986 -2.9986 -2.1248 -2.1248 -2.1247 -2.1247 4.5848 4.5848 4.5851 4.5851 6.8683 6.8683 6.8689 6.8689 k = 0.0000 0.4901-0.0000 ( 4656 PWs) bands (ev): -18.9379 -18.9379 -18.9379 -18.9379 -9.0477 -9.0477 -9.0477 -9.0477 -8.7063 -8.7063 -8.7063 -8.7063 -8.3504 -8.3504 -8.3504 -8.3504 -4.6703 -4.6703 -4.6703 -4.6703 -2.8697 -2.8697 -2.8697 -2.8697 -2.2049 -2.2049 -2.2049 -2.2049 3.8321 3.8321 3.8321 3.8321 5.4012 5.4012 5.4012 5.4012 k = 0.0000 0.4901 0.0151 ( 4662 PWs) bands (ev): -18.9379 -18.9379 -18.9379 -18.9379 -9.0487 -9.0487 -9.0482 -9.0482 -8.7074 -8.7074 -8.7062 -8.7062 -8.3494 -8.3494 -8.3487 -8.3487 -4.6702 -4.6702 -4.6702 -4.6702 -2.8709 -2.8709 -2.8709 -2.8709 -2.2045 -2.2045 -2.2045 -2.2045 3.8344 3.8344 3.8344 3.8344 5.4018 5.4018 5.4019 5.4019 k = 0.0000 0.4901 0.0302 ( 4674 PWs) bands (ev): -18.9378 -18.9378 -18.9378 -18.9378 -9.0513 -9.0513 -9.0504 -9.0504 -8.7092 -8.7092 -8.7069 -8.7069 -8.3457 -8.3457 -8.3443 -8.3443 -4.6699 -4.6699 -4.6698 -4.6698 -2.8745 -2.8745 -2.8744 -2.8744 -2.2033 -2.2033 -2.2032 -2.2032 3.8413 3.8413 3.8414 3.8414 5.4039 5.4039 5.4039 5.4039 k = 0.0000 0.4901 0.0453 ( 4672 PWs) bands (ev): -18.9378 -18.9378 -18.9378 -18.9378 -9.0555 -9.0555 -9.0541 -9.0541 -8.7116 -8.7116 -8.7083 -8.7083 -8.3394 -8.3394 -8.3374 -8.3374 -4.6692 -4.6692 -4.6691 -4.6691 -2.8804 -2.8804 -2.8802 -2.8802 -2.2012 -2.2012 -2.2011 -2.2011 3.8528 3.8528 3.8529 3.8529 5.4073 5.4073 5.4074 5.4074 k = 0.0000 0.4901 0.0604 ( 4676 PWs) bands (ev): -18.9377 -18.9377 -18.9377 -18.9377 -9.0610 -9.0610 -9.0592 -9.0592 -8.7146 -8.7146 -8.7104 -8.7104 -8.3308 -8.3308 -8.3283 -8.3283 -4.6683 -4.6683 -4.6682 -4.6682 -2.8884 -2.8884 -2.8882 -2.8882 -2.1984 -2.1984 -2.1982 -2.1982 3.8688 3.8688 3.8688 3.8688 5.4122 5.4122 5.4123 5.4123 k = 0.0000 0.4901 0.0755 ( 4682 PWs) bands (ev): -18.9376 -18.9376 -18.9376 -18.9376 -9.0679 -9.0679 -9.0658 -9.0658 -8.7178 -8.7178 -8.7129 -8.7129 -8.3201 -8.3201 -8.3172 -8.3172 -4.6672 -4.6672 -4.6671 -4.6671 -2.8985 -2.8985 -2.8983 -2.8983 -2.1949 -2.1949 -2.1946 -2.1946 3.8891 3.8891 3.8892 3.8892 5.4186 5.4186 5.4187 5.4187 k = 0.0000 0.4901 0.0906 ( 4670 PWs) bands (ev): -18.9375 -18.9375 -18.9375 -18.9375 -9.0760 -9.0760 -9.0736 -9.0736 -8.7212 -8.7212 -8.7156 -8.7156 -8.3077 -8.3077 -8.3043 -8.3043 -4.6658 -4.6658 -4.6657 -4.6657 -2.9104 -2.9104 -2.9102 -2.9102 -2.1908 -2.1908 -2.1905 -2.1905 3.9136 3.9136 3.9138 3.9138 5.4264 5.4264 5.4265 5.4265 k = 0.0000 0.4901 0.1057 ( 4668 PWs) bands (ev): -18.9374 -18.9374 -18.9374 -18.9374 -9.0852 -9.0852 -9.0825 -9.0825 -8.7246 -8.7246 -8.7185 -8.7185 -8.2937 -8.2937 -8.2901 -8.2901 -4.6642 -4.6642 -4.6640 -4.6640 -2.9241 -2.9241 -2.9238 -2.9238 -2.1862 -2.1862 -2.1858 -2.1858 3.9422 3.9422 3.9424 3.9424 5.4358 5.4358 5.4359 5.4359 k = 0.0000 0.4901 0.1208 ( 4666 PWs) bands (ev): -18.9372 -18.9372 -18.9372 -18.9372 -9.0953 -9.0953 -9.0924 -9.0924 -8.7279 -8.7279 -8.7214 -8.7214 -8.2786 -8.2786 -8.2748 -8.2748 -4.6623 -4.6623 -4.6622 -4.6622 -2.9393 -2.9393 -2.9390 -2.9390 -2.1812 -2.1812 -2.1808 -2.1808 3.9746 3.9746 3.9748 3.9748 5.4467 5.4467 5.4469 5.4469 k = 0.0000 0.4901 0.1359 ( 4658 PWs) bands (ev): -18.9371 -18.9371 -18.9371 -18.9371 -9.1062 -9.1062 -9.1032 -9.1032 -8.7310 -8.7310 -8.7242 -8.7242 -8.2626 -8.2626 -8.2586 -8.2586 -4.6603 -4.6603 -4.6601 -4.6601 -2.9558 -2.9558 -2.9554 -2.9554 -2.1759 -2.1759 -2.1754 -2.1754 4.0107 4.0107 4.0108 4.0108 5.4593 5.4593 5.4595 5.4595 k = 0.0000 0.4901 0.1510 ( 4662 PWs) bands (ev): -18.9369 -18.9369 -18.9369 -18.9369 -9.1177 -9.1177 -9.1146 -9.1146 -8.7338 -8.7338 -8.7268 -8.7268 -8.2460 -8.2460 -8.2419 -8.2419 -4.6581 -4.6581 -4.6578 -4.6578 -2.9733 -2.9733 -2.9730 -2.9730 -2.1704 -2.1704 -2.1699 -2.1699 4.0500 4.0500 4.0502 4.0502 5.4736 5.4736 5.4738 5.4738 k = 0.0000 0.4901 0.1661 ( 4666 PWs) bands (ev): -18.9368 -18.9368 -18.9368 -18.9368 -9.1297 -9.1297 -9.1265 -9.1265 -8.7364 -8.7364 -8.7293 -8.7293 -8.2290 -8.2290 -8.2247 -8.2247 -4.6557 -4.6557 -4.6554 -4.6554 -2.9917 -2.9917 -2.9914 -2.9914 -2.1648 -2.1648 -2.1642 -2.1642 4.0924 4.0924 4.0926 4.0926 5.4895 5.4895 5.4898 5.4898 k = 0.0000 0.4901 0.1812 ( 4666 PWs) bands (ev): -18.9366 -18.9366 -18.9366 -18.9366 -9.1419 -9.1419 -9.1387 -9.1387 -8.7387 -8.7387 -8.7315 -8.7315 -8.2117 -8.2117 -8.2074 -8.2074 -4.6531 -4.6531 -4.6529 -4.6529 -3.0108 -3.0108 -3.0104 -3.0104 -2.1591 -2.1591 -2.1585 -2.1585 4.1374 4.1374 4.1377 4.1377 5.5071 5.5071 5.5074 5.5074 k = 0.0000 0.4901 0.1963 ( 4674 PWs) bands (ev): -18.9364 -18.9364 -18.9364 -18.9364 -9.1543 -9.1543 -9.1511 -9.1511 -8.7407 -8.7407 -8.7335 -8.7335 -8.1945 -8.1945 -8.1902 -8.1902 -4.6505 -4.6505 -4.6502 -4.6502 -3.0303 -3.0303 -3.0299 -3.0299 -2.1534 -2.1534 -2.1528 -2.1528 4.1848 4.1848 4.1851 4.1851 5.5264 5.5264 5.5267 5.5267 k = 0.0000 0.4901 0.2114 ( 4686 PWs) bands (ev): -18.9362 -18.9362 -18.9362 -18.9362 -9.1667 -9.1667 -9.1635 -9.1635 -8.7425 -8.7425 -8.7353 -8.7353 -8.1775 -8.1775 -8.1731 -8.1731 -4.6477 -4.6477 -4.6474 -4.6474 -3.0500 -3.0500 -3.0496 -3.0496 -2.1478 -2.1478 -2.1472 -2.1472 4.2342 4.2342 4.2345 4.2345 5.5472 5.5472 5.5476 5.5476 k = 0.0000 0.4901 0.2265 ( 4686 PWs) bands (ev): -18.9360 -18.9360 -18.9360 -18.9360 -9.1789 -9.1789 -9.1757 -9.1757 -8.7440 -8.7440 -8.7369 -8.7369 -8.1607 -8.1607 -8.1563 -8.1563 -4.6449 -4.6449 -4.6446 -4.6446 -3.0697 -3.0697 -3.0694 -3.0694 -2.1423 -2.1423 -2.1417 -2.1417 4.2852 4.2852 4.2855 4.2855 5.5696 5.5696 5.5700 5.5700 k = 0.0000 0.4901 0.2416 ( 4684 PWs) bands (ev): -18.9358 -18.9358 -18.9358 -18.9358 -9.1908 -9.1908 -9.1877 -9.1877 -8.7453 -8.7453 -8.7382 -8.7382 -8.1444 -8.1444 -8.1401 -8.1401 -4.6420 -4.6420 -4.6417 -4.6417 -3.0893 -3.0893 -3.0889 -3.0889 -2.1370 -2.1370 -2.1364 -2.1364 4.3373 4.3373 4.3376 4.3376 5.5934 5.5934 5.5938 5.5938 k = 0.0000 0.4901 0.2567 ( 4676 PWs) bands (ev): -18.9356 -18.9356 -18.9356 -18.9356 -9.2023 -9.2023 -9.1993 -9.1993 -8.7463 -8.7463 -8.7393 -8.7393 -8.1287 -8.1287 -8.1243 -8.1243 -4.6391 -4.6391 -4.6388 -4.6388 -3.1084 -3.1084 -3.1081 -3.1081 -2.1319 -2.1319 -2.1312 -2.1312 4.3900 4.3900 4.3903 4.3903 5.6183 5.6183 5.6188 5.6188 k = 0.0000 0.4901 0.2718 ( 4680 PWs) bands (ev): -18.9354 -18.9354 -18.9354 -18.9354 -9.2134 -9.2134 -9.2104 -9.2104 -8.7472 -8.7472 -8.7403 -8.7403 -8.1138 -8.1138 -8.1094 -8.1094 -4.6362 -4.6362 -4.6359 -4.6359 -3.1270 -3.1270 -3.1267 -3.1267 -2.1271 -2.1271 -2.1264 -2.1264 4.4429 4.4429 4.4432 4.4432 5.6442 5.6442 5.6448 5.6448 k = 0.0000 0.4901 0.2868 ( 4676 PWs) bands (ev): -18.9352 -18.9352 -18.9352 -18.9352 -9.2239 -9.2239 -9.2210 -9.2210 -8.7480 -8.7480 -8.7411 -8.7411 -8.0996 -8.0996 -8.0952 -8.0952 -4.6334 -4.6334 -4.6331 -4.6331 -3.1448 -3.1448 -3.1445 -3.1445 -2.1225 -2.1225 -2.1218 -2.1218 4.4953 4.4953 4.4957 4.4957 5.6708 5.6708 5.6714 5.6714 k = 0.0000 0.4901 0.3019 ( 4676 PWs) bands (ev): -18.9350 -18.9350 -18.9350 -18.9350 -9.2337 -9.2337 -9.2309 -9.2309 -8.7486 -8.7486 -8.7418 -8.7418 -8.0863 -8.0863 -8.0820 -8.0820 -4.6307 -4.6307 -4.6303 -4.6303 -3.1617 -3.1617 -3.1614 -3.1614 -2.1183 -2.1183 -2.1176 -2.1176 4.5468 4.5468 4.5472 4.5472 5.6976 5.6976 5.6983 5.6983 k = 0.0000 0.4901 0.3170 ( 4684 PWs) bands (ev): -18.9349 -18.9349 -18.9349 -18.9349 -9.2429 -9.2429 -9.2400 -9.2400 -8.7490 -8.7490 -8.7424 -8.7424 -8.0740 -8.0740 -8.0697 -8.0697 -4.6281 -4.6281 -4.6277 -4.6277 -3.1776 -3.1776 -3.1773 -3.1773 -2.1144 -2.1144 -2.1137 -2.1137 4.5968 4.5968 4.5972 4.5972 5.7244 5.7244 5.7250 5.7250 k = 0.0000 0.4901 0.3321 ( 4672 PWs) bands (ev): -18.9347 -18.9347 -18.9347 -18.9347 -9.2512 -9.2512 -9.2484 -9.2484 -8.7494 -8.7494 -8.7428 -8.7428 -8.0628 -8.0628 -8.0585 -8.0585 -4.6256 -4.6256 -4.6253 -4.6253 -3.1922 -3.1922 -3.1919 -3.1919 -2.1108 -2.1108 -2.1101 -2.1101 4.6444 4.6444 4.6449 4.6449 5.7505 5.7505 5.7512 5.7512 k = 0.0000 0.4901 0.3472 ( 4668 PWs) bands (ev): -18.9346 -18.9346 -18.9346 -18.9346 -9.2586 -9.2586 -9.2559 -9.2559 -8.7497 -8.7497 -8.7432 -8.7432 -8.0528 -8.0528 -8.0485 -8.0485 -4.6234 -4.6234 -4.6230 -4.6230 -3.2054 -3.2054 -3.2051 -3.2051 -2.1077 -2.1077 -2.1070 -2.1070 4.6892 4.6892 4.6896 4.6896 5.7755 5.7755 5.7763 5.7763 k = 0.0000 0.4901 0.3623 ( 4668 PWs) bands (ev): -18.9344 -18.9344 -18.9344 -18.9344 -9.2652 -9.2652 -9.2625 -9.2625 -8.7500 -8.7500 -8.7435 -8.7435 -8.0440 -8.0440 -8.0397 -8.0397 -4.6213 -4.6213 -4.6210 -4.6210 -3.2171 -3.2171 -3.2169 -3.2169 -2.1049 -2.1049 -2.1042 -2.1042 4.7302 4.7302 4.7306 4.7306 5.7988 5.7988 5.7996 5.7996 k = 0.0000 0.4901 0.3774 ( 4664 PWs) bands (ev): -18.9343 -18.9343 -18.9343 -18.9343 -9.2708 -9.2708 -9.2682 -9.2682 -8.7502 -8.7502 -8.7437 -8.7437 -8.0364 -8.0364 -8.0321 -8.0321 -4.6195 -4.6195 -4.6192 -4.6192 -3.2273 -3.2273 -3.2270 -3.2270 -2.1025 -2.1025 -2.1018 -2.1018 4.7667 4.7667 4.7671 4.7671 5.8198 5.8198 5.8205 5.8205 k = 0.0000 0.4901 0.3925 ( 4654 PWs) bands (ev): -18.9342 -18.9342 -18.9342 -18.9342 -9.2754 -9.2754 -9.2728 -9.2728 -8.7503 -8.7503 -8.7439 -8.7439 -8.0301 -8.0301 -8.0259 -8.0259 -4.6180 -4.6180 -4.6177 -4.6177 -3.2357 -3.2357 -3.2354 -3.2354 -2.1006 -2.1006 -2.0999 -2.0999 4.7980 4.7980 4.7984 4.7984 5.8380 5.8380 5.8387 5.8387 k = 0.0000 0.4901 0.4076 ( 4646 PWs) bands (ev): -18.9341 -18.9341 -18.9341 -18.9341 -9.2791 -9.2791 -9.2765 -9.2765 -8.7504 -8.7504 -8.7440 -8.7440 -8.0252 -8.0252 -8.0210 -8.0210 -4.6168 -4.6168 -4.6165 -4.6165 -3.2423 -3.2423 -3.2421 -3.2421 -2.0990 -2.0990 -2.0983 -2.0983 4.8232 4.8232 4.8237 4.8237 5.8527 5.8527 5.8534 5.8534 k = 0.0000 0.4901 0.4227 ( 4640 PWs) bands (ev): -18.9341 -18.9341 -18.9341 -18.9341 -9.2817 -9.2817 -9.2791 -9.2791 -8.7504 -8.7504 -8.7441 -8.7441 -8.0217 -8.0217 -8.0174 -8.0174 -4.6159 -4.6159 -4.6156 -4.6156 -3.2471 -3.2471 -3.2469 -3.2469 -2.0979 -2.0979 -2.0972 -2.0972 4.8419 4.8419 4.8423 4.8423 5.8636 5.8636 5.8642 5.8642 k = 0.0000 0.4901 0.4378 ( 4632 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.2833 -9.2833 -9.2807 -9.2807 -8.7504 -8.7504 -8.7442 -8.7442 -8.0196 -8.0196 -8.0153 -8.0153 -4.6154 -4.6154 -4.6150 -4.6150 -3.2500 -3.2500 -3.2498 -3.2498 -2.0973 -2.0973 -2.0966 -2.0966 4.8533 4.8533 4.8537 4.8537 5.8703 5.8703 5.8708 5.8708 k = 0.0000 0.4901 0.4529 ( 4636 PWs) bands (ev): -18.9340 -18.9340 -18.9340 -18.9340 -9.2838 -9.2838 -9.2812 -9.2812 -8.7505 -8.7505 -8.7442 -8.7442 -8.0189 -8.0189 -8.0146 -8.0146 -4.6152 -4.6152 -4.6149 -4.6149 -3.2509 -3.2509 -3.2507 -3.2507 -2.0971 -2.0971 -2.0964 -2.0964 4.8571 4.8571 4.8576 4.8576 5.8726 5.8726 5.8731 5.8731 k = 0.5000-0.0000 0.4529 ( 4680 PWs) bands (ev): -18.9348 -18.9348 -18.9348 -18.9348 -9.1096 -9.1096 -9.1084 -9.1084 -8.8274 -8.8274 -8.8236 -8.8236 -7.9420 -7.9420 -7.9381 -7.9381 -5.2596 -5.2596 -5.2582 -5.2582 -2.7997 -2.7997 -2.7997 -2.7997 -2.3300 -2.3300 -2.3300 -2.3300 5.2383 5.2383 5.2384 5.2384 6.6027 6.6027 6.6030 6.6030 k = 0.5000-0.0000 0.4378 ( 4680 PWs) bands (ev): -18.9361 -18.9361 -18.9335 -18.9335 -9.1110 -9.1099 -9.1076 -9.1064 -8.8420 -8.8382 -8.8126 -8.8087 -7.9524 -7.9485 -7.9320 -7.9282 -5.2602 -5.2589 -5.2588 -5.2575 -2.8069 -2.8068 -2.7924 -2.7924 -2.3437 -2.3437 -2.3170 -2.3170 5.2162 5.2163 5.2604 5.2605 6.5685 6.5691 6.6278 6.6278 k = 0.5000-0.0000 0.4227 ( 4684 PWs) bands (ev): -18.9374 -18.9374 -18.9322 -18.9322 -9.1119 -9.1109 -9.1053 -9.1039 -8.8564 -8.8525 -8.7977 -8.7938 -7.9633 -7.9593 -7.9226 -7.9188 -5.2606 -5.2592 -5.2581 -5.2567 -2.8138 -2.8138 -2.7850 -2.7849 -2.3582 -2.3581 -2.3049 -2.3049 5.1940 5.1943 5.2826 5.2826 6.5265 6.5273 6.6437 6.6440 k = 0.5000-0.0000 0.4076 ( 4680 PWs) bands (ev): -18.9387 -18.9387 -18.9310 -18.9310 -9.1122 -9.1112 -9.1026 -9.1011 -8.8702 -8.8663 -8.7828 -8.7789 -7.9746 -7.9706 -7.9137 -7.9100 -5.2610 -5.2595 -5.2572 -5.2558 -2.8205 -2.8205 -2.7774 -2.7773 -2.3732 -2.3731 -2.2935 -2.2935 5.1719 5.1722 5.3048 5.3049 6.4786 6.4794 6.6530 6.6536 k = 0.5000-0.0000 0.3925 ( 4688 PWs) bands (ev): -18.9400 -18.9400 -18.9298 -18.9298 -9.1119 -9.1109 -9.0997 -9.0981 -8.8835 -8.8795 -8.7680 -8.7641 -7.9863 -7.9822 -7.9054 -7.9018 -5.2612 -5.2598 -5.2562 -5.2548 -2.8271 -2.8270 -2.7697 -2.7696 -2.3889 -2.3888 -2.2830 -2.2829 5.1498 5.1501 5.3270 5.3271 6.4263 6.4271 6.6589 6.6597 k = 0.5000-0.0000 0.3774 ( 4684 PWs) bands (ev): -18.9413 -18.9413 -18.9287 -18.9287 -9.1109 -9.1100 -9.0967 -9.0950 -8.8960 -8.8920 -8.7534 -8.7494 -7.9982 -7.9940 -7.8978 -7.8943 -5.2613 -5.2599 -5.2551 -5.2538 -2.8334 -2.8333 -2.7618 -2.7618 -2.4051 -2.4050 -2.2733 -2.2732 5.1278 5.1281 5.3491 5.3492 6.3711 6.3719 6.6638 6.6647 k = 0.5000-0.0000 0.3623 ( 4672 PWs) bands (ev): -18.9426 -18.9426 -18.9275 -18.9275 -9.1093 -9.1084 -9.0939 -9.0920 -8.9075 -8.9034 -8.7389 -8.7349 -8.0104 -8.0061 -7.8907 -7.8873 -5.2612 -5.2598 -5.2539 -5.2526 -2.8394 -2.8393 -2.7539 -2.7539 -2.4217 -2.4216 -2.2644 -2.2643 5.1058 5.1061 5.3709 5.3711 6.3144 6.3151 6.6694 6.6705 k = 0.5000-0.0000 0.3472 ( 4676 PWs) bands (ev): -18.9440 -18.9440 -18.9264 -18.9264 -9.1071 -9.1062 -9.0915 -9.0895 -8.9177 -8.9136 -8.7249 -8.7209 -8.0227 -8.0184 -7.8843 -7.8810 -5.2611 -5.2597 -5.2527 -5.2514 -2.8452 -2.8451 -2.7460 -2.7460 -2.4387 -2.4386 -2.2563 -2.2562 5.0839 5.0842 5.3921 5.3924 6.2574 6.2580 6.6767 6.6777 k = 0.5000-0.0000 0.3321 ( 4684 PWs) bands (ev): -18.9453 -18.9453 -18.9254 -18.9254 -9.1042 -9.1034 -9.0898 -9.0876 -8.9264 -8.9222 -8.7113 -8.7072 -8.0351 -8.0308 -7.8786 -7.8754 -5.2609 -5.2595 -5.2513 -5.2501 -2.8507 -2.8507 -2.7381 -2.7381 -2.4560 -2.4558 -2.2491 -2.2489 5.0621 5.0624 5.4122 5.4126 6.2015 6.2021 6.6859 6.6870 k = 0.5000-0.0000 0.3170 ( 4684 PWs) bands (ev): -18.9466 -18.9466 -18.9244 -18.9244 -9.1007 -9.1000 -9.0890 -9.0868 -8.9333 -8.9291 -8.6981 -8.6940 -8.0476 -8.0432 -7.8736 -7.8704 -5.2605 -5.2592 -5.2500 -5.2487 -2.8560 -2.8559 -2.7302 -2.7302 -2.4735 -2.4733 -2.2426 -2.2424 5.0405 5.0409 5.4306 5.4309 6.1484 6.1489 6.6973 6.6984 k = 0.5000-0.0000 0.3019 ( 4682 PWs) bands (ev): -18.9479 -18.9479 -18.9234 -18.9234 -9.0967 -9.0960 -9.0895 -9.0872 -8.9380 -8.9339 -8.6855 -8.6813 -8.0600 -8.0556 -7.8692 -7.8661 -5.2601 -5.2588 -5.2485 -5.2473 -2.8610 -2.8609 -2.7224 -2.7224 -2.4910 -2.4908 -2.2368 -2.2367 5.0193 5.0196 5.4460 5.4464 6.0998 6.1002 6.7108 6.7119 k = 0.5000-0.0000 0.2868 ( 4690 PWs) bands (ev): -18.9491 -18.9491 -18.9225 -18.9225 -9.0921 -9.0919 -9.0913 -9.0887 -8.9405 -8.9366 -8.6734 -8.6692 -8.0723 -8.0679 -7.8654 -7.8625 -5.2596 -5.2584 -5.2471 -5.2459 -2.8657 -2.8657 -2.7146 -2.7146 -2.5086 -2.5084 -2.2318 -2.2317 4.9984 4.9986 5.4570 5.4573 6.0580 6.0583 6.7261 6.7272 k = 0.5000-0.0000 0.2718 ( 4688 PWs) bands (ev): -18.9503 -18.9503 -18.9216 -18.9216 -9.0944 -9.0927 -9.0870 -9.0860 -8.9408 -8.9370 -8.6621 -8.6579 -8.0843 -8.0799 -7.8623 -7.8595 -5.2590 -5.2578 -5.2456 -5.2445 -2.8702 -2.8701 -2.7070 -2.7070 -2.5260 -2.5258 -2.2275 -2.2273 4.9779 4.9781 5.4618 5.4622 6.0252 6.0253 6.7431 6.7441 k = 0.5000-0.0000 0.2567 ( 4688 PWs) bands (ev): -18.9515 -18.9515 -18.9207 -18.9207 -9.0989 -9.0972 -9.0815 -9.0807 -8.9390 -8.9355 -8.6515 -8.6473 -8.0961 -8.0918 -7.8598 -7.8570 -5.2584 -5.2572 -5.2441 -5.2430 -2.8743 -2.8743 -2.6995 -2.6994 -2.5432 -2.5430 -2.2238 -2.2236 4.9579 4.9582 5.4589 5.4592 6.0036 6.0036 6.7614 6.7623 k = 0.5000-0.0000 0.2416 ( 4692 PWs) bands (ev): -18.9527 -18.9527 -18.9200 -18.9200 -9.1043 -9.1028 -9.0756 -9.0748 -8.9355 -8.9323 -8.6417 -8.6374 -8.1075 -8.1032 -7.8579 -7.8552 -5.2577 -5.2566 -5.2426 -5.2416 -2.8782 -2.8782 -2.6922 -2.6922 -2.5601 -2.5599 -2.2206 -2.2205 4.9385 4.9388 5.4473 5.4475 5.9945 5.9946 6.7807 6.7815 k = 0.5000-0.0000 0.2265 ( 4686 PWs) bands (ev): -18.9538 -18.9538 -18.9192 -18.9192 -9.1105 -9.1092 -9.0693 -9.0686 -8.9305 -8.9276 -8.6326 -8.6284 -8.1185 -8.1142 -7.8565 -7.8539 -5.2570 -5.2559 -5.2412 -5.2402 -2.8819 -2.8818 -2.6850 -2.6850 -2.5765 -2.5763 -2.2180 -2.2178 4.9199 4.9201 5.4272 5.4274 5.9981 5.9983 6.8005 6.8011 k = 0.5000-0.0000 0.2114 ( 4692 PWs) bands (ev): -18.9548 -18.9548 -18.9185 -18.9185 -9.1172 -9.1161 -9.0628 -9.0621 -8.9245 -8.9219 -8.6244 -8.6203 -8.1290 -8.1248 -7.8556 -7.8532 -5.2562 -5.2552 -5.2397 -5.2388 -2.8852 -2.8851 -2.6782 -2.6782 -2.5925 -2.5923 -2.2159 -2.2157 4.9019 4.9021 5.4002 5.4004 6.0132 6.0135 6.8204 6.8208 k = 0.5000-0.0000 0.1963 ( 4680 PWs) bands (ev): -18.9559 -18.9559 -18.9179 -18.9179 -9.1241 -9.1231 -9.0561 -9.0554 -8.9178 -8.9154 -8.6172 -8.6131 -8.1389 -8.1348 -7.8551 -7.8528 -5.2555 -5.2545 -5.2383 -5.2375 -2.8882 -2.8882 -2.6716 -2.6716 -2.6077 -2.6076 -2.2142 -2.2140 4.8848 4.8850 5.3684 5.3685 6.0380 6.0384 6.8399 6.8399 k = 0.5000-0.0000 0.1812 ( 4680 PWs) bands (ev): -18.9568 -18.9568 -18.9172 -18.9172 -9.1310 -9.1302 -9.0493 -9.0486 -8.9106 -8.9084 -8.6108 -8.6068 -8.1481 -8.1442 -7.8550 -7.8529 -5.2547 -5.2538 -5.2370 -5.2362 -2.8911 -2.8910 -2.6654 -2.6654 -2.6223 -2.6221 -2.2129 -2.2127 4.8686 4.8687 5.3339 5.3339 6.0708 6.0712 6.8576 6.8581 k = 0.5000-0.0000 0.1661 ( 4676 PWs) bands (ev): -18.9577 -18.9577 -18.9167 -18.9167 -9.1378 -9.1371 -9.0424 -9.0418 -8.9031 -8.9012 -8.6052 -8.6014 -8.1567 -8.1529 -7.8553 -7.8533 -5.2540 -5.2531 -5.2357 -5.2349 -2.8936 -2.8936 -2.6597 -2.6596 -2.6359 -2.6358 -2.2119 -2.2117 4.8534 4.8535 5.2982 5.2983 6.1098 6.1103 6.8727 6.8741 k = 0.5000-0.0000 0.1510 ( 4676 PWs) bands (ev): -18.9585 -18.9585 -18.9162 -18.9162 -9.1443 -9.1437 -9.0357 -9.0351 -8.8957 -8.8940 -8.6006 -8.5969 -8.1644 -8.1608 -7.8558 -7.8540 -5.2532 -5.2524 -5.2345 -5.2338 -2.8960 -2.8959 -2.6551 -2.6550 -2.6479 -2.6479 -2.2111 -2.2109 4.8392 4.8393 5.2629 5.2630 6.1537 6.1543 6.8835 6.8859 k = 0.5000-0.0000 0.1359 ( 4680 PWs) bands (ev): -18.9593 -18.9593 -18.9157 -18.9157 -9.1504 -9.1500 -9.0291 -9.0285 -8.8884 -8.8869 -8.5968 -8.5933 -8.1714 -8.1680 -7.8566 -7.8549 -5.2525 -5.2518 -5.2333 -5.2327 -2.8981 -2.8980 -2.6617 -2.6615 -2.6483 -2.6482 -2.2106 -2.2105 4.8261 4.8262 5.2290 5.2290 6.2016 6.2022 6.8896 6.8926 k = 0.5000-0.0000 0.1208 ( 4688 PWs) bands (ev): -18.9600 -18.9600 -18.9153 -18.9153 -9.1561 -9.1557 -9.0229 -9.0223 -8.8815 -8.8801 -8.5937 -8.5905 -8.1775 -8.1744 -7.8575 -7.8560 -5.2518 -5.2512 -5.2323 -5.2318 -2.8999 -2.8999 -2.6723 -2.6721 -2.6440 -2.6439 -2.2103 -2.2101 4.8142 4.8143 5.1972 5.1972 6.2525 6.2530 6.8926 6.8956 k = 0.5000-0.0000 0.1057 ( 4682 PWs) bands (ev): -18.9606 -18.9606 -18.9149 -18.9149 -9.1612 -9.1608 -9.0170 -9.0164 -8.8750 -8.8738 -8.5913 -8.5884 -8.1828 -8.1801 -7.8585 -7.8572 -5.2512 -5.2506 -5.2313 -5.2309 -2.9015 -2.9015 -2.6819 -2.6818 -2.6399 -2.6398 -2.2101 -2.2100 4.8036 4.8036 5.1682 5.1682 6.3054 6.3060 6.8943 6.8970 k = 0.5000-0.0000 0.0906 ( 4690 PWs) bands (ev): -18.9611 -18.9611 -18.9146 -18.9146 -9.1657 -9.1654 -9.0116 -9.0111 -8.8691 -8.8681 -8.5894 -8.5869 -8.1874 -8.1849 -7.8595 -7.8583 -5.2507 -5.2502 -5.2305 -5.2301 -2.9029 -2.9029 -2.6905 -2.6904 -2.6363 -2.6362 -2.2100 -2.2099 4.7942 4.7942 5.1423 5.1423 6.3595 6.3600 6.8955 6.8979 k = 0.5000-0.0000 0.0755 ( 4698 PWs) bands (ev): -18.9616 -18.9616 -18.9144 -18.9144 -9.1696 -9.1694 -9.0068 -9.0064 -8.8639 -8.8631 -8.5881 -8.5859 -8.1911 -8.1891 -7.8604 -7.8595 -5.2502 -5.2498 -5.2298 -5.2295 -2.9041 -2.9041 -2.6978 -2.6977 -2.6331 -2.6331 -2.2101 -2.2100 4.7862 4.7862 5.1199 5.1199 6.4133 6.4138 6.8966 6.8986 k = 0.5000-0.0000 0.0604 ( 4690 PWs) bands (ev): -18.9620 -18.9620 -18.9142 -18.9142 -9.1728 -9.1726 -9.0027 -9.0024 -8.8595 -8.8589 -8.5871 -8.5853 -8.1941 -8.1924 -7.8612 -7.8604 -5.2498 -5.2494 -5.2292 -5.2289 -2.9050 -2.9050 -2.7039 -2.7038 -2.6305 -2.6305 -2.2101 -2.2100 4.7796 4.7796 5.1013 5.1013 6.4653 6.4657 6.8977 6.8994 k = 0.5000-0.0000 0.0453 ( 4690 PWs) bands (ev): -18.9623 -18.9623 -18.9140 -18.9140 -9.1753 -9.1752 -8.9994 -8.9991 -8.8560 -8.8555 -8.5864 -8.5850 -8.1963 -8.1950 -7.8619 -7.8613 -5.2494 -5.2492 -5.2287 -5.2285 -2.9057 -2.9057 -2.7087 -2.7086 -2.6285 -2.6285 -2.2101 -2.2101 4.7744 4.7744 5.0866 5.0866 6.5129 6.5132 6.8988 6.9001 k = 0.5000-0.0000 0.0302 ( 4686 PWs) bands (ev): -18.9625 -18.9625 -18.9139 -18.9139 -9.1771 -9.1770 -8.9970 -8.9968 -8.8534 -8.8531 -8.5859 -8.5850 -8.1978 -8.1969 -7.8624 -7.8620 -5.2492 -5.2490 -5.2284 -5.2282 -2.9062 -2.9062 -2.7121 -2.7120 -2.6270 -2.6270 -2.2101 -2.2101 4.7707 4.7707 5.0761 5.0761 6.5525 6.5528 6.8998 6.9006 k = 0.5000-0.0000 0.0151 ( 4682 PWs) bands (ev): -18.9626 -18.9626 -18.9138 -18.9138 -9.1782 -9.1782 -8.9955 -8.9954 -8.8518 -8.8516 -8.5855 -8.5850 -8.1986 -8.1982 -7.8626 -7.8624 -5.2490 -5.2489 -5.2281 -5.2281 -2.9065 -2.9065 -2.7141 -2.7141 -2.6262 -2.6262 -2.2102 -2.2101 4.7685 4.7685 5.0697 5.0697 6.5795 6.5796 6.9005 6.9009 k = 0.5000-0.0000-0.0000 ( 4680 PWs) bands (ev): -18.9627 -18.9627 -18.9138 -18.9138 -9.1785 -9.1785 -8.9949 -8.9949 -8.8512 -8.8512 -8.5852 -8.5852 -8.1987 -8.1987 -7.8626 -7.8626 -5.2489 -5.2489 -5.2280 -5.2280 -2.9066 -2.9066 -2.7148 -2.7148 -2.6259 -2.6259 -2.2102 -2.2102 4.7677 4.7677 5.0675 5.0675 6.5892 6.5892 6.9009 6.9009 k = 0.5000 0.4901-0.0000 ( 4664 PWs) bands (ev): -18.9286 -18.9286 -18.9286 -18.9286 -9.2673 -9.2673 -9.2673 -9.2673 -8.6798 -8.6798 -8.6798 -8.6798 -8.1525 -8.1525 -8.1525 -8.1525 -4.6168 -4.6168 -4.6168 -4.6168 -2.9639 -2.9639 -2.9639 -2.9639 -2.5498 -2.5498 -2.5498 -2.5498 5.2678 5.2678 5.2678 5.2678 5.7087 5.7087 5.7087 5.7087 k = 0.5000 0.4901 0.0151 ( 4664 PWs) bands (ev): -18.9286 -18.9286 -18.9286 -18.9286 -9.2672 -9.2672 -9.2670 -9.2670 -8.6805 -8.6805 -8.6800 -8.6800 -8.1528 -8.1528 -8.1525 -8.1525 -4.6167 -4.6167 -4.6167 -4.6167 -2.9640 -2.9640 -2.9639 -2.9639 -2.5493 -2.5493 -2.5493 -2.5493 5.2695 5.2695 5.2695 5.2695 5.7069 5.7069 5.7070 5.7070 k = 0.5000 0.4901 0.0302 ( 4664 PWs) bands (ev): -18.9286 -18.9286 -18.9286 -18.9286 -9.2665 -9.2665 -9.2661 -9.2661 -8.6819 -8.6819 -8.6809 -8.6809 -8.1534 -8.1534 -8.1528 -8.1528 -4.6163 -4.6163 -4.6163 -4.6163 -2.9642 -2.9642 -2.9641 -2.9641 -2.5480 -2.5480 -2.5480 -2.5480 5.2744 5.2744 5.2745 5.2745 5.7018 5.7018 5.7022 5.7022 k = 0.5000 0.4901 0.0453 ( 4668 PWs) bands (ev): -18.9285 -18.9285 -18.9285 -18.9285 -9.2653 -9.2653 -9.2647 -9.2647 -8.6841 -8.6841 -8.6826 -8.6826 -8.1543 -8.1543 -8.1534 -8.1534 -4.6157 -4.6157 -4.6156 -4.6156 -2.9645 -2.9645 -2.9644 -2.9644 -2.5459 -2.5459 -2.5458 -2.5458 5.2824 5.2824 5.2824 5.2824 5.6939 5.6939 5.6944 5.6944 k = 0.5000 0.4901 0.0604 ( 4664 PWs) bands (ev): -18.9285 -18.9285 -18.9285 -18.9285 -9.2636 -9.2636 -9.2628 -9.2628 -8.6870 -8.6870 -8.6851 -8.6851 -8.1555 -8.1555 -8.1542 -8.1542 -4.6148 -4.6148 -4.6147 -4.6147 -2.9650 -2.9650 -2.9648 -2.9648 -2.5429 -2.5429 -2.5427 -2.5427 5.2929 5.2929 5.2929 5.2929 5.6837 5.6837 5.6844 5.6844 k = 0.5000 0.4901 0.0755 ( 4656 PWs) bands (ev): -18.9284 -18.9284 -18.9284 -18.9284 -9.2613 -9.2613 -9.2604 -9.2604 -8.6907 -8.6907 -8.6883 -8.6883 -8.1569 -8.1569 -8.1554 -8.1554 -4.6137 -4.6137 -4.6135 -4.6135 -2.9656 -2.9656 -2.9653 -2.9653 -2.5391 -2.5391 -2.5389 -2.5389 5.3051 5.3051 5.3052 5.3052 5.6724 5.6724 5.6732 5.6732 k = 0.5000 0.4901 0.0906 ( 4664 PWs) bands (ev): -18.9283 -18.9283 -18.9283 -18.9283 -9.2587 -9.2587 -9.2576 -9.2576 -8.6950 -8.6950 -8.6921 -8.6921 -8.1587 -8.1587 -8.1568 -8.1568 -4.6123 -4.6123 -4.6121 -4.6121 -2.9662 -2.9662 -2.9660 -2.9660 -2.5345 -2.5345 -2.5343 -2.5343 5.3177 5.3177 5.3179 5.3179 5.6614 5.6614 5.6624 5.6624 k = 0.5000 0.4901 0.1057 ( 4672 PWs) bands (ev): -18.9282 -18.9282 -18.9282 -18.9282 -9.2555 -9.2555 -9.2542 -9.2542 -8.6999 -8.6999 -8.6967 -8.6967 -8.1607 -8.1607 -8.1585 -8.1585 -4.6108 -4.6108 -4.6106 -4.6106 -2.9670 -2.9670 -2.9667 -2.9667 -2.5292 -2.5292 -2.5289 -2.5289 5.3291 5.3291 5.3293 5.3293 5.6528 5.6528 5.6539 5.6539 k = 0.5000 0.4901 0.1208 ( 4676 PWs) bands (ev): -18.9281 -18.9281 -18.9281 -18.9281 -9.2519 -9.2519 -9.2505 -9.2505 -8.7055 -8.7055 -8.7018 -8.7018 -8.1629 -8.1629 -8.1606 -8.1606 -4.6091 -4.6091 -4.6088 -4.6088 -2.9679 -2.9679 -2.9675 -2.9675 -2.5232 -2.5232 -2.5229 -2.5229 5.3367 5.3367 5.3370 5.3370 5.6494 5.6494 5.6507 5.6507 k = 0.5000 0.4901 0.1359 ( 4684 PWs) bands (ev): -18.9280 -18.9280 -18.9280 -18.9280 -9.2479 -9.2479 -9.2463 -9.2463 -8.7115 -8.7115 -8.7074 -8.7074 -8.1654 -8.1654 -8.1628 -8.1628 -4.6072 -4.6072 -4.6069 -4.6069 -2.9688 -2.9688 -2.9684 -2.9684 -2.5165 -2.5165 -2.5162 -2.5162 5.3382 5.3382 5.3384 5.3384 5.6540 5.6540 5.6554 5.6554 k = 0.5000 0.4901 0.1510 ( 4688 PWs) bands (ev): -18.9278 -18.9278 -18.9278 -18.9278 -9.2435 -9.2435 -9.2417 -9.2417 -8.7180 -8.7180 -8.7135 -8.7135 -8.1682 -8.1682 -8.1654 -8.1654 -4.6052 -4.6052 -4.6049 -4.6049 -2.9698 -2.9698 -2.9694 -2.9694 -2.5093 -2.5093 -2.5090 -2.5090 5.3318 5.3318 5.3320 5.3320 5.6686 5.6686 5.6700 5.6700 k = 0.5000 0.4901 0.1661 ( 4680 PWs) bands (ev): -18.9277 -18.9277 -18.9277 -18.9277 -9.2388 -9.2388 -9.2368 -9.2368 -8.7248 -8.7248 -8.7200 -8.7200 -8.1711 -8.1711 -8.1682 -8.1682 -4.6031 -4.6031 -4.6028 -4.6028 -2.9709 -2.9709 -2.9704 -2.9704 -2.5016 -2.5016 -2.5012 -2.5012 5.3175 5.3175 5.3178 5.3178 5.6935 5.6935 5.6949 5.6949 k = 0.5000 0.4901 0.1812 ( 4684 PWs) bands (ev): -18.9275 -18.9275 -18.9275 -18.9275 -9.2337 -9.2337 -9.2316 -9.2316 -8.7320 -8.7320 -8.7268 -8.7268 -8.1743 -8.1743 -8.1712 -8.1712 -4.6009 -4.6009 -4.6006 -4.6006 -2.9720 -2.9720 -2.9715 -2.9715 -2.4935 -2.4935 -2.4930 -2.4930 5.2967 5.2967 5.2969 5.2969 5.7276 5.7276 5.7290 5.7290 k = 0.5000 0.4901 0.1963 ( 4688 PWs) bands (ev): -18.9273 -18.9273 -18.9273 -18.9273 -9.2284 -9.2284 -9.2261 -9.2261 -8.7393 -8.7393 -8.7339 -8.7339 -8.1776 -8.1776 -8.1744 -8.1744 -4.5987 -4.5987 -4.5983 -4.5983 -2.9731 -2.9731 -2.9726 -2.9726 -2.4850 -2.4850 -2.4845 -2.4845 5.2709 5.2709 5.2712 5.2712 5.7694 5.7694 5.7708 5.7708 k = 0.5000 0.4901 0.2114 ( 4696 PWs) bands (ev): -18.9272 -18.9272 -18.9272 -18.9272 -9.2229 -9.2229 -9.2204 -9.2204 -8.7469 -8.7469 -8.7412 -8.7412 -8.1811 -8.1811 -8.1777 -8.1777 -4.5964 -4.5964 -4.5961 -4.5961 -2.9742 -2.9742 -2.9737 -2.9737 -2.4762 -2.4762 -2.4758 -2.4758 5.2420 5.2420 5.2422 5.2422 5.8174 5.8174 5.8188 5.8188 k = 0.5000 0.4901 0.2265 ( 4696 PWs) bands (ev): -18.9270 -18.9270 -18.9270 -18.9270 -9.2172 -9.2172 -9.2145 -9.2145 -8.7545 -8.7545 -8.7486 -8.7486 -8.1847 -8.1847 -8.1812 -8.1812 -4.5942 -4.5942 -4.5938 -4.5938 -2.9753 -2.9753 -2.9748 -2.9748 -2.4673 -2.4673 -2.4669 -2.4669 5.2111 5.2111 5.2114 5.2114 5.8704 5.8704 5.8718 5.8718 k = 0.5000 0.4901 0.2416 ( 4696 PWs) bands (ev): -18.9268 -18.9268 -18.9268 -18.9268 -9.2114 -9.2114 -9.2086 -9.2086 -8.7622 -8.7622 -8.7560 -8.7560 -8.1884 -8.1884 -8.1848 -8.1848 -4.5919 -4.5919 -4.5915 -4.5915 -2.9764 -2.9764 -2.9759 -2.9759 -2.4584 -2.4584 -2.4579 -2.4579 5.1792 5.1792 5.1796 5.1796 5.9274 5.9274 5.9288 5.9288 k = 0.5000 0.4901 0.2567 ( 4712 PWs) bands (ev): -18.9267 -18.9267 -18.9267 -18.9267 -9.2055 -9.2055 -9.2026 -9.2026 -8.7698 -8.7698 -8.7634 -8.7634 -8.1921 -8.1921 -8.1884 -8.1884 -4.5898 -4.5898 -4.5894 -4.5894 -2.9776 -2.9776 -2.9770 -2.9770 -2.4495 -2.4495 -2.4490 -2.4490 5.1473 5.1473 5.1476 5.1476 5.9876 5.9876 5.9890 5.9890 k = 0.5000 0.4901 0.2718 ( 4700 PWs) bands (ev): -18.9265 -18.9265 -18.9265 -18.9265 -9.1996 -9.1996 -9.1965 -9.1965 -8.7772 -8.7772 -8.7707 -8.7707 -8.1957 -8.1957 -8.1920 -8.1920 -4.5877 -4.5877 -4.5872 -4.5872 -2.9786 -2.9786 -2.9780 -2.9780 -2.4406 -2.4406 -2.4401 -2.4401 5.1158 5.1158 5.1162 5.1162 6.0502 6.0502 6.0515 6.0515 k = 0.5000 0.4901 0.2868 ( 4696 PWs) bands (ev): -18.9263 -18.9263 -18.9263 -18.9263 -9.1938 -9.1938 -9.1906 -9.1906 -8.7844 -8.7844 -8.7778 -8.7778 -8.1993 -8.1993 -8.1956 -8.1956 -4.5856 -4.5856 -4.5852 -4.5852 -2.9796 -2.9796 -2.9790 -2.9790 -2.4321 -2.4321 -2.4316 -2.4316 5.0854 5.0854 5.0857 5.0857 6.1143 6.1143 6.1156 6.1156 k = 0.5000 0.4901 0.3019 ( 4684 PWs) bands (ev): -18.9261 -18.9261 -18.9261 -18.9261 -9.1881 -9.1881 -9.1848 -9.1848 -8.7913 -8.7913 -8.7846 -8.7846 -8.2028 -8.2028 -8.1991 -8.1991 -4.5837 -4.5837 -4.5833 -4.5833 -2.9805 -2.9805 -2.9799 -2.9799 -2.4238 -2.4238 -2.4233 -2.4233 5.0563 5.0563 5.0567 5.0567 6.1792 6.1792 6.1805 6.1805 k = 0.5000 0.4901 0.3170 ( 4688 PWs) bands (ev): -18.9260 -18.9260 -18.9260 -18.9260 -9.1827 -9.1827 -9.1792 -9.1792 -8.7979 -8.7979 -8.7911 -8.7911 -8.2062 -8.2062 -8.2025 -8.2025 -4.5820 -4.5820 -4.5815 -4.5815 -2.9814 -2.9814 -2.9808 -2.9808 -2.4160 -2.4160 -2.4155 -2.4155 5.0291 5.0291 5.0294 5.0294 6.2439 6.2439 6.2452 6.2452 k = 0.5000 0.4901 0.3321 ( 4688 PWs) bands (ev): -18.9259 -18.9259 -18.9259 -18.9259 -9.1775 -9.1775 -9.1740 -9.1740 -8.8040 -8.8040 -8.7971 -8.7971 -8.2094 -8.2094 -8.2057 -8.2057 -4.5804 -4.5804 -4.5799 -4.5799 -2.9823 -2.9823 -2.9816 -2.9816 -2.4088 -2.4088 -2.4082 -2.4082 5.0040 5.0040 5.0043 5.0043 6.3075 6.3075 6.3087 6.3087 k = 0.5000 0.4901 0.3472 ( 4680 PWs) bands (ev): -18.9257 -18.9257 -18.9257 -18.9257 -9.1726 -9.1726 -9.1691 -9.1691 -8.8096 -8.8096 -8.8027 -8.8027 -8.2123 -8.2123 -8.2086 -8.2086 -4.5789 -4.5789 -4.5784 -4.5784 -2.9830 -2.9830 -2.9824 -2.9824 -2.4021 -2.4021 -2.4016 -2.4016 4.9812 4.9812 4.9815 4.9815 6.3687 6.3687 6.3698 6.3698 k = 0.5000 0.4901 0.3623 ( 4680 PWs) bands (ev): -18.9256 -18.9256 -18.9256 -18.9256 -9.1683 -9.1683 -9.1647 -9.1647 -8.8147 -8.8147 -8.8077 -8.8077 -8.2149 -8.2149 -8.2113 -8.2113 -4.5776 -4.5776 -4.5771 -4.5771 -2.9836 -2.9836 -2.9830 -2.9830 -2.3962 -2.3962 -2.3956 -2.3956 4.9610 4.9610 4.9613 4.9613 6.4261 6.4261 6.4272 6.4272 k = 0.5000 0.4901 0.3774 ( 4672 PWs) bands (ev): -18.9255 -18.9255 -18.9255 -18.9255 -9.1644 -9.1644 -9.1608 -9.1608 -8.8191 -8.8191 -8.8121 -8.8121 -8.2172 -8.2172 -8.2136 -8.2136 -4.5765 -4.5765 -4.5760 -4.5760 -2.9842 -2.9842 -2.9836 -2.9836 -2.3910 -2.3910 -2.3905 -2.3905 4.9437 4.9437 4.9439 4.9439 6.4785 6.4785 6.4794 6.4794 k = 0.5000 0.4901 0.3925 ( 4676 PWs) bands (ev): -18.9254 -18.9254 -18.9254 -18.9254 -9.1611 -9.1611 -9.1575 -9.1575 -8.8228 -8.8228 -8.8158 -8.8158 -8.2191 -8.2191 -8.2156 -8.2156 -4.5756 -4.5756 -4.5751 -4.5751 -2.9847 -2.9847 -2.9840 -2.9840 -2.3867 -2.3867 -2.3861 -2.3861 4.9292 4.9292 4.9295 4.9295 6.5241 6.5241 6.5249 6.5249 k = 0.5000 0.4901 0.4076 ( 4664 PWs) bands (ev): -18.9254 -18.9254 -18.9254 -18.9254 -9.1585 -9.1585 -9.1548 -9.1548 -8.8257 -8.8257 -8.8188 -8.8188 -8.2206 -8.2206 -8.2171 -8.2171 -4.5748 -4.5748 -4.5744 -4.5744 -2.9850 -2.9850 -2.9844 -2.9844 -2.3832 -2.3832 -2.3827 -2.3827 4.9179 4.9179 4.9181 4.9181 6.5615 6.5615 6.5622 6.5622 k = 0.5000 0.4901 0.4227 ( 4668 PWs) bands (ev): -18.9253 -18.9253 -18.9253 -18.9253 -9.1566 -9.1566 -9.1529 -9.1529 -8.8278 -8.8278 -8.8209 -8.8209 -8.2218 -8.2218 -8.2182 -8.2182 -4.5743 -4.5743 -4.5739 -4.5739 -2.9853 -2.9853 -2.9846 -2.9846 -2.3808 -2.3808 -2.3802 -2.3802 4.9097 4.9097 4.9099 4.9099 6.5893 6.5893 6.5898 6.5898 k = 0.5000 0.4901 0.4378 ( 4680 PWs) bands (ev): -18.9253 -18.9253 -18.9253 -18.9253 -9.1554 -9.1554 -9.1518 -9.1518 -8.8291 -8.8291 -8.8223 -8.8223 -8.2225 -8.2225 -8.2189 -8.2189 -4.5740 -4.5740 -4.5736 -4.5736 -2.9855 -2.9855 -2.9848 -2.9848 -2.3793 -2.3793 -2.3788 -2.3788 4.9047 4.9047 4.9049 4.9049 6.6065 6.6065 6.6068 6.6068 k = 0.5000 0.4901 0.4529 ( 4680 PWs) bands (ev): -18.9253 -18.9253 -18.9253 -18.9253 -9.1550 -9.1550 -9.1514 -9.1514 -8.8296 -8.8296 -8.8227 -8.8227 -8.2227 -8.2227 -8.2192 -8.2192 -4.5739 -4.5739 -4.5734 -4.5734 -2.9855 -2.9855 -2.9848 -2.9848 -2.3788 -2.3788 -2.3783 -2.3783 4.9031 4.9031 4.9033 4.9033 6.6123 6.6123 6.6126 6.6126 Writing output data file BH6N.save init_run : 0.55s CPU 0.34s WALL ( 1 calls) electrons : 267.51s CPU 158.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.10s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 267.50s CPU 158.71s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.43s WALL ( 392 calls) cegterg : 236.10s CPU 139.45s WALL ( 516 calls) Called by sum_band: Called by *egterg: h_psi : 153.68s CPU 86.83s WALL ( 8715 calls) s_psi : 3.83s CPU 2.22s WALL ( 8715 calls) g_psi : 0.31s CPU 0.22s WALL ( 7807 calls) cdiaghg : 79.27s CPU 49.70s WALL ( 8199 calls) cegterg:over : 9.35s CPU 5.44s WALL ( 7807 calls) cegterg:upda : 7.97s CPU 4.76s WALL ( 7807 calls) cegterg:last : 4.22s CPU 2.42s WALL ( 1300 calls) cdiaghg:chol : 4.40s CPU 2.68s WALL ( 8199 calls) cdiaghg:inve : 1.95s CPU 1.28s WALL ( 8199 calls) cdiaghg:para : 4.57s CPU 2.74s WALL ( 16398 calls) Called by h_psi: h_psi:vloc : 141.90s CPU 80.14s WALL ( 8715 calls) h_psi:vnl : 11.35s CPU 6.47s WALL ( 8715 calls) add_vuspsi : 5.16s CPU 2.86s WALL ( 8715 calls) General routines calbec : 6.14s CPU 3.58s WALL ( 8715 calls) fft : 0.06s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 132.63s CPU 74.89s WALL ( 645976 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.51s CPU 0.86s WALL ( 784 calls) Parallel routines fft_scatter : 59.96s CPU 34.55s WALL ( 645999 calls) PWSCF : 4m42.35s CPU 3m 4.77s WALL This run was terminated on: 1:54:20 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=