Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:57: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CsBeH3.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 38 10 9186 2065 299 Max 105 39 11 9191 2104 307 Sum 7499 2783 773 661545 150105 21803 bravais-lattice index = 14 lattice parameter (alat) = 11.2172 a.u. unit-cell volume = 1523.5890 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.217224 celldm(2)= 0.858657 celldm(3)= 1.321636 celldm(4)= 0.308519 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 0.858657 0.000000 ) a(3) = ( 0.000000 0.407750 1.257164 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.164610 -0.377731 ) b(3) = ( 0.000000 0.000000 0.795441 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Be 4.00 9.01220 Be( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 238 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0000000 0.0000000 0.0180782), wk = 0.0042017 k( 3) = ( 0.0000000 0.0000000 0.0361564), wk = 0.0042017 k( 4) = ( 0.0000000 0.0000000 0.0542346), wk = 0.0042017 k( 5) = ( 0.0000000 0.0000000 0.0723128), wk = 0.0042017 k( 6) = ( 0.0000000 0.0000000 0.0903910), wk = 0.0042017 k( 7) = ( 0.0000000 0.0000000 0.1084692), wk = 0.0042017 k( 8) = ( 0.0000000 0.0000000 0.1265474), wk = 0.0042017 k( 9) = ( 0.0000000 0.0000000 0.1446256), wk = 0.0042017 k( 10) = ( 0.0000000 0.0000000 0.1627038), wk = 0.0042017 k( 11) = ( 0.0000000 0.0000000 0.1807820), wk = 0.0042017 k( 12) = ( 0.0000000 0.0000000 0.1988602), wk = 0.0042017 k( 13) = ( 0.0000000 0.0000000 0.2169384), wk = 0.0042017 k( 14) = ( 0.0000000 0.0000000 0.2350166), wk = 0.0042017 k( 15) = ( 0.0000000 0.0000000 0.2530949), wk = 0.0042017 k( 16) = ( 0.0000000 0.0000000 0.2711731), wk = 0.0042017 k( 17) = ( 0.0000000 0.0000000 0.2892513), wk = 0.0042017 k( 18) = ( 0.0000000 0.0000000 0.3073295), wk = 0.0042017 k( 19) = ( 0.0000000 0.0000000 0.3254077), wk = 0.0042017 k( 20) = ( 0.0000000 0.0000000 0.3434859), wk = 0.0042017 k( 21) = ( 0.0000000 0.0000000 0.3615641), wk = 0.0042017 k( 22) = ( 0.0000000 0.0000000 0.3796423), wk = 0.0042017 k( 23) = ( 0.0000000 0.0000000 0.3977205), wk = 0.0042017 k( 24) = ( 0.0000000 0.0000000 0.3977205), wk = 0.0042017 k( 25) = ( 0.0000000 0.0183773 0.3977205), wk = 0.0042017 k( 26) = ( 0.0000000 0.0367546 0.3977205), wk = 0.0042017 k( 27) = ( 0.0000000 0.0551319 0.3977205), wk = 0.0042017 k( 28) = ( 0.0000000 0.0735092 0.3977205), wk = 0.0042017 k( 29) = ( 0.0000000 0.0918865 0.3977205), wk = 0.0042017 k( 30) = ( 0.0000000 0.1102639 0.3977205), wk = 0.0042017 k( 31) = ( 0.0000000 0.1286412 0.3977205), wk = 0.0042017 k( 32) = ( 0.0000000 0.1470185 0.3977205), wk = 0.0042017 k( 33) = ( 0.0000000 0.1653958 0.3977205), wk = 0.0042017 k( 34) = ( 0.0000000 0.1837731 0.3977205), wk = 0.0042017 k( 35) = ( 0.0000000 0.2021504 0.3977205), wk = 0.0042017 k( 36) = ( 0.0000000 0.2205277 0.3977205), wk = 0.0042017 k( 37) = ( 0.0000000 0.2389050 0.3977205), wk = 0.0042017 k( 38) = ( 0.0000000 0.2572823 0.3977205), wk = 0.0042017 k( 39) = ( 0.0000000 0.2756596 0.3977205), wk = 0.0042017 k( 40) = ( 0.0000000 0.2940369 0.3977205), wk = 0.0042017 k( 41) = ( 0.0000000 0.3124143 0.3977205), wk = 0.0042017 k( 42) = ( 0.0000000 0.3307916 0.3977205), wk = 0.0042017 k( 43) = ( 0.0000000 0.3491689 0.3977205), wk = 0.0042017 k( 44) = ( 0.0000000 0.3675462 0.3977205), wk = 0.0042017 k( 45) = ( 0.0000000 0.3859235 0.3977205), wk = 0.0042017 k( 46) = ( 0.0000000 0.4043008 0.3977205), wk = 0.0042017 k( 47) = ( 0.0000000 0.4226781 0.3977205), wk = 0.0042017 k( 48) = ( 0.0000000 0.4410554 0.3977205), wk = 0.0042017 k( 49) = ( 0.0000000 0.4594327 0.3977205), wk = 0.0042017 k( 50) = ( 0.0000000 0.4778100 0.3977205), wk = 0.0042017 k( 51) = ( 0.0000000 0.4961873 0.3977205), wk = 0.0042017 k( 52) = ( 0.0000000 0.5145647 0.3977205), wk = 0.0042017 k( 53) = ( 0.0000000 0.5145647 0.3977205), wk = 0.0042017 k( 54) = ( 0.0000000 0.5207229 0.3805509), wk = 0.0042017 k( 55) = ( 0.0000000 0.5268811 0.3633813), wk = 0.0042017 k( 56) = ( 0.0000000 0.5330393 0.3462118), wk = 0.0042017 k( 57) = ( 0.0000000 0.5391975 0.3290422), wk = 0.0042017 k( 58) = ( 0.0000000 0.5453557 0.3118726), wk = 0.0042017 k( 59) = ( 0.0000000 0.5515139 0.2947030), wk = 0.0042017 k( 60) = ( 0.0000000 0.5576721 0.2775335), wk = 0.0042017 k( 61) = ( 0.0000000 0.5638303 0.2603639), wk = 0.0042017 k( 62) = ( 0.0000000 0.5699885 0.2431943), wk = 0.0042017 k( 63) = ( 0.0000000 0.5761467 0.2260247), wk = 0.0042017 k( 64) = ( 0.0000000 0.5823049 0.2088552), wk = 0.0042017 k( 65) = ( 0.0000000 0.5823049 0.2088552), wk = 0.0042017 k( 66) = ( 0.0185185 0.5823049 0.2088552), wk = 0.0042017 k( 67) = ( 0.0370370 0.5823049 0.2088552), wk = 0.0042017 k( 68) = ( 0.0555556 0.5823049 0.2088552), wk = 0.0042017 k( 69) = ( 0.0740741 0.5823049 0.2088552), wk = 0.0042017 k( 70) = ( 0.0925926 0.5823049 0.2088552), wk = 0.0042017 k( 71) = ( 0.1111111 0.5823049 0.2088552), wk = 0.0042017 k( 72) = ( 0.1296296 0.5823049 0.2088552), wk = 0.0042017 k( 73) = ( 0.1481482 0.5823049 0.2088552), wk = 0.0042017 k( 74) = ( 0.1666667 0.5823049 0.2088552), wk = 0.0042017 k( 75) = ( 0.1851852 0.5823049 0.2088552), wk = 0.0042017 k( 76) = ( 0.2037037 0.5823049 0.2088552), wk = 0.0042017 k( 77) = ( 0.2222222 0.5823049 0.2088552), wk = 0.0042017 k( 78) = ( 0.2407407 0.5823049 0.2088552), wk = 0.0042017 k( 79) = ( 0.2592593 0.5823049 0.2088552), wk = 0.0042017 k( 80) = ( 0.2777778 0.5823049 0.2088552), wk = 0.0042017 k( 81) = ( 0.2962963 0.5823049 0.2088552), wk = 0.0042017 k( 82) = ( 0.3148148 0.5823049 0.2088552), wk = 0.0042017 k( 83) = ( 0.3333333 0.5823049 0.2088552), wk = 0.0042017 k( 84) = ( 0.3518519 0.5823049 0.2088552), wk = 0.0042017 k( 85) = ( 0.3703704 0.5823049 0.2088552), wk = 0.0042017 k( 86) = ( 0.3888889 0.5823049 0.2088552), wk = 0.0042017 k( 87) = ( 0.4074074 0.5823049 0.2088552), wk = 0.0042017 k( 88) = ( 0.4259259 0.5823049 0.2088552), wk = 0.0042017 k( 89) = ( 0.4444444 0.5823049 0.2088552), wk = 0.0042017 k( 90) = ( 0.4629630 0.5823049 0.2088552), wk = 0.0042017 k( 91) = ( 0.4814815 0.5823049 0.2088552), wk = 0.0042017 k( 92) = ( 0.5000000 0.5823049 0.2088552), wk = 0.0042017 k( 93) = ( 0.5000000 0.5823049 0.2088552), wk = 0.0042017 k( 94) = ( 0.5000000 0.5884631 0.1916856), wk = 0.0042017 k( 95) = ( 0.5000000 0.5946213 0.1745160), wk = 0.0042017 k( 96) = ( 0.5000000 0.6007796 0.1573464), wk = 0.0042017 k( 97) = ( 0.5000000 0.6069378 0.1401769), wk = 0.0042017 k( 98) = ( 0.5000000 0.6130960 0.1230073), wk = 0.0042017 k( 99) = ( 0.5000000 0.6192542 0.1058377), wk = 0.0042017 k( 100) = ( 0.5000000 0.6254124 0.0886681), wk = 0.0042017 k( 101) = ( 0.5000000 0.6315706 0.0714986), wk = 0.0042017 k( 102) = ( 0.5000000 0.6377288 0.0543290), wk = 0.0042017 k( 103) = ( 0.5000000 0.6438870 0.0371594), wk = 0.0042017 k( 104) = ( 0.5000000 0.6500452 0.0199898), wk = 0.0042017 k( 105) = ( 0.5000000 0.6500452 0.0199898), wk = 0.0042017 k( 106) = ( 0.5000000 0.6444002 0.0025852), wk = 0.0042017 k( 107) = ( 0.5000000 0.6387552 -0.0148193), wk = 0.0042017 k( 108) = ( 0.5000000 0.6331101 -0.0322239), wk = 0.0042017 k( 109) = ( 0.5000000 0.6274651 -0.0496285), wk = 0.0042017 k( 110) = ( 0.5000000 0.6218201 -0.0670331), wk = 0.0042017 k( 111) = ( 0.5000000 0.6161751 -0.0844377), wk = 0.0042017 k( 112) = ( 0.5000000 0.6105300 -0.1018423), wk = 0.0042017 k( 113) = ( 0.5000000 0.6048850 -0.1192469), wk = 0.0042017 k( 114) = ( 0.5000000 0.5992400 -0.1366515), wk = 0.0042017 k( 115) = ( 0.5000000 0.5935950 -0.1540561), wk = 0.0042017 k( 116) = ( 0.5000000 0.5879500 -0.1714607), wk = 0.0042017 k( 117) = ( 0.5000000 0.5823049 -0.1888653), wk = 0.0042017 k( 118) = ( 0.5000000 0.5823049 -0.1888653), wk = 0.0042017 k( 119) = ( 0.4814815 0.5823049 -0.1888653), wk = 0.0042017 k( 120) = ( 0.4629630 0.5823049 -0.1888653), wk = 0.0042017 k( 121) = ( 0.4444444 0.5823049 -0.1888653), wk = 0.0042017 k( 122) = ( 0.4259259 0.5823049 -0.1888653), wk = 0.0042017 k( 123) = ( 0.4074074 0.5823049 -0.1888653), wk = 0.0042017 k( 124) = ( 0.3888889 0.5823049 -0.1888653), wk = 0.0042017 k( 125) = ( 0.3703704 0.5823049 -0.1888653), wk = 0.0042017 k( 126) = ( 0.3518519 0.5823049 -0.1888653), wk = 0.0042017 k( 127) = ( 0.3333333 0.5823049 -0.1888653), wk = 0.0042017 k( 128) = ( 0.3148148 0.5823049 -0.1888653), wk = 0.0042017 k( 129) = ( 0.2962963 0.5823049 -0.1888653), wk = 0.0042017 k( 130) = ( 0.2777778 0.5823049 -0.1888653), wk = 0.0042017 k( 131) = ( 0.2592593 0.5823049 -0.1888653), wk = 0.0042017 k( 132) = ( 0.2407407 0.5823049 -0.1888653), wk = 0.0042017 k( 133) = ( 0.2222222 0.5823049 -0.1888653), wk = 0.0042017 k( 134) = ( 0.2037037 0.5823049 -0.1888653), wk = 0.0042017 k( 135) = ( 0.1851852 0.5823049 -0.1888653), wk = 0.0042017 k( 136) = ( 0.1666667 0.5823049 -0.1888653), wk = 0.0042017 k( 137) = ( 0.1481482 0.5823049 -0.1888653), wk = 0.0042017 k( 138) = ( 0.1296296 0.5823049 -0.1888653), wk = 0.0042017 k( 139) = ( 0.1111111 0.5823049 -0.1888653), wk = 0.0042017 k( 140) = ( 0.0925926 0.5823049 -0.1888653), wk = 0.0042017 k( 141) = ( 0.0740741 0.5823049 -0.1888653), wk = 0.0042017 k( 142) = ( 0.0555556 0.5823049 -0.1888653), wk = 0.0042017 k( 143) = ( 0.0370370 0.5823049 -0.1888653), wk = 0.0042017 k( 144) = ( 0.0185185 0.5823049 -0.1888653), wk = 0.0042017 k( 145) = ( 0.0000000 0.5823049 -0.1888653), wk = 0.0042017 k( 146) = ( 0.0000000 0.5823049 -0.1888653), wk = 0.0042017 k( 147) = ( 0.0000000 0.5879500 -0.1714607), wk = 0.0042017 k( 148) = ( 0.0000000 0.5935950 -0.1540561), wk = 0.0042017 k( 149) = ( 0.0000000 0.5992400 -0.1366515), wk = 0.0042017 k( 150) = ( 0.0000000 0.6048850 -0.1192469), wk = 0.0042017 k( 151) = ( 0.0000000 0.6105300 -0.1018423), wk = 0.0042017 k( 152) = ( 0.0000000 0.6161751 -0.0844377), wk = 0.0042017 k( 153) = ( 0.0000000 0.6218201 -0.0670331), wk = 0.0042017 k( 154) = ( 0.0000000 0.6274651 -0.0496285), wk = 0.0042017 k( 155) = ( 0.0000000 0.6331101 -0.0322239), wk = 0.0042017 k( 156) = ( 0.0000000 0.6387552 -0.0148193), wk = 0.0042017 k( 157) = ( 0.0000000 0.6444002 0.0025852), wk = 0.0042017 k( 158) = ( 0.0000000 0.6500452 0.0199898), wk = 0.0042017 k( 159) = ( 0.5000000 0.5145647 0.3977205), wk = 0.0042017 k( 160) = ( 0.5000000 0.4961873 0.3977205), wk = 0.0042017 k( 161) = ( 0.5000000 0.4778100 0.3977205), wk = 0.0042017 k( 162) = ( 0.5000000 0.4594327 0.3977205), wk = 0.0042017 k( 163) = ( 0.5000000 0.4410554 0.3977205), wk = 0.0042017 k( 164) = ( 0.5000000 0.4226781 0.3977205), wk = 0.0042017 k( 165) = ( 0.5000000 0.4043008 0.3977205), wk = 0.0042017 k( 166) = ( 0.5000000 0.3859235 0.3977205), wk = 0.0042017 k( 167) = ( 0.5000000 0.3675462 0.3977205), wk = 0.0042017 k( 168) = ( 0.5000000 0.3491689 0.3977205), wk = 0.0042017 k( 169) = ( 0.5000000 0.3307916 0.3977205), wk = 0.0042017 k( 170) = ( 0.5000000 0.3124143 0.3977205), wk = 0.0042017 k( 171) = ( 0.5000000 0.2940369 0.3977205), wk = 0.0042017 k( 172) = ( 0.5000000 0.2756596 0.3977205), wk = 0.0042017 k( 173) = ( 0.5000000 0.2572823 0.3977205), wk = 0.0042017 k( 174) = ( 0.5000000 0.2389050 0.3977205), wk = 0.0042017 k( 175) = ( 0.5000000 0.2205277 0.3977205), wk = 0.0042017 k( 176) = ( 0.5000000 0.2021504 0.3977205), wk = 0.0042017 k( 177) = ( 0.5000000 0.1837731 0.3977205), wk = 0.0042017 k( 178) = ( 0.5000000 0.1653958 0.3977205), wk = 0.0042017 k( 179) = ( 0.5000000 0.1470185 0.3977205), wk = 0.0042017 k( 180) = ( 0.5000000 0.1286412 0.3977205), wk = 0.0042017 k( 181) = ( 0.5000000 0.1102639 0.3977205), wk = 0.0042017 k( 182) = ( 0.5000000 0.0918865 0.3977205), wk = 0.0042017 k( 183) = ( 0.5000000 0.0735092 0.3977205), wk = 0.0042017 k( 184) = ( 0.5000000 0.0551319 0.3977205), wk = 0.0042017 k( 185) = ( 0.5000000 0.0367546 0.3977205), wk = 0.0042017 k( 186) = ( 0.5000000 0.0183773 0.3977205), wk = 0.0042017 k( 187) = ( 0.5000000 -0.0000000 0.3977205), wk = 0.0042017 k( 188) = ( 0.5000000 -0.0000000 0.3977205), wk = 0.0042017 k( 189) = ( 0.5000000 -0.0000000 0.3796423), wk = 0.0042017 k( 190) = ( 0.5000000 -0.0000000 0.3615641), wk = 0.0042017 k( 191) = ( 0.5000000 -0.0000000 0.3434859), wk = 0.0042017 k( 192) = ( 0.5000000 -0.0000000 0.3254077), wk = 0.0042017 k( 193) = ( 0.5000000 -0.0000000 0.3073295), wk = 0.0042017 k( 194) = ( 0.5000000 -0.0000000 0.2892513), wk = 0.0042017 k( 195) = ( 0.5000000 -0.0000000 0.2711731), wk = 0.0042017 k( 196) = ( 0.5000000 -0.0000000 0.2530949), wk = 0.0042017 k( 197) = ( 0.5000000 -0.0000000 0.2350166), wk = 0.0042017 k( 198) = ( 0.5000000 -0.0000000 0.2169384), wk = 0.0042017 k( 199) = ( 0.5000000 -0.0000000 0.1988602), wk = 0.0042017 k( 200) = ( 0.5000000 -0.0000000 0.1807820), wk = 0.0042017 k( 201) = ( 0.5000000 -0.0000000 0.1627038), wk = 0.0042017 k( 202) = ( 0.5000000 -0.0000000 0.1446256), wk = 0.0042017 k( 203) = ( 0.5000000 -0.0000000 0.1265474), wk = 0.0042017 k( 204) = ( 0.5000000 -0.0000000 0.1084692), wk = 0.0042017 k( 205) = ( 0.5000000 -0.0000000 0.0903910), wk = 0.0042017 k( 206) = ( 0.5000000 -0.0000000 0.0723128), wk = 0.0042017 k( 207) = ( 0.5000000 -0.0000000 0.0542346), wk = 0.0042017 k( 208) = ( 0.5000000 -0.0000000 0.0361564), wk = 0.0042017 k( 209) = ( 0.5000000 -0.0000000 0.0180782), wk = 0.0042017 k( 210) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0042017 k( 211) = ( 0.0000000 0.0000000 0.3977205), wk = 0.0042017 k( 212) = ( 0.0185185 -0.0000000 0.3977205), wk = 0.0042017 k( 213) = ( 0.0370370 -0.0000000 0.3977205), wk = 0.0042017 k( 214) = ( 0.0555556 -0.0000000 0.3977205), wk = 0.0042017 k( 215) = ( 0.0740741 -0.0000000 0.3977205), wk = 0.0042017 k( 216) = ( 0.0925926 -0.0000000 0.3977205), wk = 0.0042017 k( 217) = ( 0.1111111 -0.0000000 0.3977205), wk = 0.0042017 k( 218) = ( 0.1296296 -0.0000000 0.3977205), wk = 0.0042017 k( 219) = ( 0.1481482 -0.0000000 0.3977205), wk = 0.0042017 k( 220) = ( 0.1666667 -0.0000000 0.3977205), wk = 0.0042017 k( 221) = ( 0.1851852 -0.0000000 0.3977205), wk = 0.0042017 k( 222) = ( 0.2037037 -0.0000000 0.3977205), wk = 0.0042017 k( 223) = ( 0.2222222 -0.0000000 0.3977205), wk = 0.0042017 k( 224) = ( 0.2407407 -0.0000000 0.3977205), wk = 0.0042017 k( 225) = ( 0.2592593 -0.0000000 0.3977205), wk = 0.0042017 k( 226) = ( 0.2777778 -0.0000000 0.3977205), wk = 0.0042017 k( 227) = ( 0.2962963 -0.0000000 0.3977205), wk = 0.0042017 k( 228) = ( 0.3148148 -0.0000000 0.3977205), wk = 0.0042017 k( 229) = ( 0.3333333 -0.0000000 0.3977205), wk = 0.0042017 k( 230) = ( 0.3518519 -0.0000000 0.3977205), wk = 0.0042017 k( 231) = ( 0.3703704 -0.0000000 0.3977205), wk = 0.0042017 k( 232) = ( 0.3888889 -0.0000000 0.3977205), wk = 0.0042017 k( 233) = ( 0.4074074 -0.0000000 0.3977205), wk = 0.0042017 k( 234) = ( 0.4259259 -0.0000000 0.3977205), wk = 0.0042017 k( 235) = ( 0.4444444 -0.0000000 0.3977205), wk = 0.0042017 k( 236) = ( 0.4629630 -0.0000000 0.3977205), wk = 0.0042017 k( 237) = ( 0.4814815 -0.0000000 0.3977205), wk = 0.0042017 k( 238) = ( 0.5000000 -0.0000000 0.3977205), wk = 0.0042017 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0042017 k( 3) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0042017 k( 4) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0042017 k( 5) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0042017 k( 6) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0042017 k( 7) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0042017 k( 8) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0042017 k( 9) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0042017 k( 10) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0042017 k( 11) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0042017 k( 12) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0042017 k( 13) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0042017 k( 14) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0042017 k( 15) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0042017 k( 16) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0042017 k( 17) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0042017 k( 18) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0042017 k( 19) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0042017 k( 20) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0042017 k( 21) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0042017 k( 22) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0042017 k( 23) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042017 k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042017 k( 25) = ( 0.0000000 0.0157798 0.5074933), wk = 0.0042017 k( 26) = ( 0.0000000 0.0315596 0.5149867), wk = 0.0042017 k( 27) = ( 0.0000000 0.0473394 0.5224800), wk = 0.0042017 k( 28) = ( 0.0000000 0.0631192 0.5299734), wk = 0.0042017 k( 29) = ( 0.0000000 0.0788990 0.5374667), wk = 0.0042017 k( 30) = ( 0.0000000 0.0946788 0.5449601), wk = 0.0042017 k( 31) = ( 0.0000000 0.1104586 0.5524534), wk = 0.0042017 k( 32) = ( 0.0000000 0.1262384 0.5599468), wk = 0.0042017 k( 33) = ( 0.0000000 0.1420182 0.5674401), wk = 0.0042017 k( 34) = ( 0.0000000 0.1577980 0.5749334), wk = 0.0042017 k( 35) = ( 0.0000000 0.1735778 0.5824268), wk = 0.0042017 k( 36) = ( 0.0000000 0.1893576 0.5899201), wk = 0.0042017 k( 37) = ( 0.0000000 0.2051374 0.5974135), wk = 0.0042017 k( 38) = ( 0.0000000 0.2209172 0.6049068), wk = 0.0042017 k( 39) = ( 0.0000000 0.2366970 0.6124002), wk = 0.0042017 k( 40) = ( 0.0000000 0.2524768 0.6198935), wk = 0.0042017 k( 41) = ( 0.0000000 0.2682566 0.6273869), wk = 0.0042017 k( 42) = ( 0.0000000 0.2840364 0.6348802), wk = 0.0042017 k( 43) = ( 0.0000000 0.2998162 0.6423735), wk = 0.0042017 k( 44) = ( 0.0000000 0.3155960 0.6498669), wk = 0.0042017 k( 45) = ( 0.0000000 0.3313758 0.6573602), wk = 0.0042017 k( 46) = ( 0.0000000 0.3471556 0.6648536), wk = 0.0042017 k( 47) = ( 0.0000000 0.3629354 0.6723469), wk = 0.0042017 k( 48) = ( 0.0000000 0.3787152 0.6798403), wk = 0.0042017 k( 49) = ( 0.0000000 0.3944950 0.6873336), wk = 0.0042017 k( 50) = ( 0.0000000 0.4102748 0.6948270), wk = 0.0042017 k( 51) = ( 0.0000000 0.4260546 0.7023203), wk = 0.0042017 k( 52) = ( 0.0000000 0.4418344 0.7098137), wk = 0.0042017 k( 53) = ( 0.0000000 0.4418344 0.7098137), wk = 0.0042017 k( 54) = ( 0.0000000 0.4471221 0.6907397), wk = 0.0042017 k( 55) = ( 0.0000000 0.4524099 0.6716657), wk = 0.0042017 k( 56) = ( 0.0000000 0.4576977 0.6525918), wk = 0.0042017 k( 57) = ( 0.0000000 0.4629855 0.6335178), wk = 0.0042017 k( 58) = ( 0.0000000 0.4682733 0.6144438), wk = 0.0042017 k( 59) = ( 0.0000000 0.4735611 0.5953698), wk = 0.0042017 k( 60) = ( 0.0000000 0.4788489 0.5762959), wk = 0.0042017 k( 61) = ( 0.0000000 0.4841366 0.5572219), wk = 0.0042017 k( 62) = ( 0.0000000 0.4894244 0.5381479), wk = 0.0042017 k( 63) = ( 0.0000000 0.4947122 0.5190740), wk = 0.0042017 k( 64) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0042017 k( 65) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0042017 k( 66) = ( 0.0185185 0.5000000 0.5000000), wk = 0.0042017 k( 67) = ( 0.0370370 0.5000000 0.5000000), wk = 0.0042017 k( 68) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0042017 k( 69) = ( 0.0740741 0.5000000 0.5000000), wk = 0.0042017 k( 70) = ( 0.0925926 0.5000000 0.5000000), wk = 0.0042017 k( 71) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0042017 k( 72) = ( 0.1296296 0.5000000 0.5000000), wk = 0.0042017 k( 73) = ( 0.1481482 0.5000000 0.5000000), wk = 0.0042017 k( 74) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0042017 k( 75) = ( 0.1851852 0.5000000 0.5000000), wk = 0.0042017 k( 76) = ( 0.2037037 0.5000000 0.5000000), wk = 0.0042017 k( 77) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0042017 k( 78) = ( 0.2407407 0.5000000 0.5000000), wk = 0.0042017 k( 79) = ( 0.2592593 0.5000000 0.5000000), wk = 0.0042017 k( 80) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0042017 k( 81) = ( 0.2962963 0.5000000 0.5000000), wk = 0.0042017 k( 82) = ( 0.3148148 0.5000000 0.5000000), wk = 0.0042017 k( 83) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0042017 k( 84) = ( 0.3518519 0.5000000 0.5000000), wk = 0.0042017 k( 85) = ( 0.3703704 0.5000000 0.5000000), wk = 0.0042017 k( 86) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0042017 k( 87) = ( 0.4074074 0.5000000 0.5000000), wk = 0.0042017 k( 88) = ( 0.4259259 0.5000000 0.5000000), wk = 0.0042017 k( 89) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0042017 k( 90) = ( 0.4629630 0.5000000 0.5000000), wk = 0.0042017 k( 91) = ( 0.4814815 0.5000000 0.5000000), wk = 0.0042017 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 93) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 94) = ( 0.5000000 0.5052878 0.4809260), wk = 0.0042017 k( 95) = ( 0.5000000 0.5105756 0.4618521), wk = 0.0042017 k( 96) = ( 0.5000000 0.5158634 0.4427781), wk = 0.0042017 k( 97) = ( 0.5000000 0.5211511 0.4237041), wk = 0.0042017 k( 98) = ( 0.5000000 0.5264389 0.4046302), wk = 0.0042017 k( 99) = ( 0.5000000 0.5317267 0.3855562), wk = 0.0042017 k( 100) = ( 0.5000000 0.5370145 0.3664822), wk = 0.0042017 k( 101) = ( 0.5000000 0.5423023 0.3474082), wk = 0.0042017 k( 102) = ( 0.5000000 0.5475901 0.3283343), wk = 0.0042017 k( 103) = ( 0.5000000 0.5528779 0.3092603), wk = 0.0042017 k( 104) = ( 0.5000000 0.5581656 0.2901864), wk = 0.0042017 k( 105) = ( 0.5000000 0.5581656 0.2901864), wk = 0.0042017 k( 106) = ( 0.5000000 0.5533185 0.2660042), wk = 0.0042017 k( 107) = ( 0.5000000 0.5484714 0.2418220), wk = 0.0042017 k( 108) = ( 0.5000000 0.5436242 0.2176398), wk = 0.0042017 k( 109) = ( 0.5000000 0.5387771 0.1934576), wk = 0.0042017 k( 110) = ( 0.5000000 0.5339300 0.1692754), wk = 0.0042017 k( 111) = ( 0.5000000 0.5290828 0.1450932), wk = 0.0042017 k( 112) = ( 0.5000000 0.5242357 0.1209110), wk = 0.0042017 k( 113) = ( 0.5000000 0.5193885 0.0967288), wk = 0.0042017 k( 114) = ( 0.5000000 0.5145414 0.0725466), wk = 0.0042017 k( 115) = ( 0.5000000 0.5096943 0.0483644), wk = 0.0042017 k( 116) = ( 0.5000000 0.5048471 0.0241822), wk = 0.0042017 k( 117) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0042017 k( 118) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0042017 k( 119) = ( 0.4814815 0.5000000 0.0000000), wk = 0.0042017 k( 120) = ( 0.4629630 0.5000000 0.0000000), wk = 0.0042017 k( 121) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0042017 k( 122) = ( 0.4259259 0.5000000 0.0000000), wk = 0.0042017 k( 123) = ( 0.4074074 0.5000000 0.0000000), wk = 0.0042017 k( 124) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0042017 k( 125) = ( 0.3703704 0.5000000 0.0000000), wk = 0.0042017 k( 126) = ( 0.3518519 0.5000000 0.0000000), wk = 0.0042017 k( 127) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0042017 k( 128) = ( 0.3148148 0.5000000 0.0000000), wk = 0.0042017 k( 129) = ( 0.2962963 0.5000000 0.0000000), wk = 0.0042017 k( 130) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0042017 k( 131) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0042017 k( 132) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0042017 k( 133) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0042017 k( 134) = ( 0.2037037 0.5000000 0.0000000), wk = 0.0042017 k( 135) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0042017 k( 136) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0042017 k( 137) = ( 0.1481482 0.5000000 0.0000000), wk = 0.0042017 k( 138) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0042017 k( 139) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0042017 k( 140) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0042017 k( 141) = ( 0.0740741 0.5000000 0.0000000), wk = 0.0042017 k( 142) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0042017 k( 143) = ( 0.0370370 0.5000000 0.0000000), wk = 0.0042017 k( 144) = ( 0.0185185 0.5000000 0.0000000), wk = 0.0042017 k( 145) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0042017 k( 146) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0042017 k( 147) = ( 0.0000000 0.5048471 0.0241822), wk = 0.0042017 k( 148) = ( 0.0000000 0.5096943 0.0483644), wk = 0.0042017 k( 149) = ( 0.0000000 0.5145414 0.0725466), wk = 0.0042017 k( 150) = ( 0.0000000 0.5193885 0.0967288), wk = 0.0042017 k( 151) = ( 0.0000000 0.5242357 0.1209110), wk = 0.0042017 k( 152) = ( 0.0000000 0.5290828 0.1450932), wk = 0.0042017 k( 153) = ( 0.0000000 0.5339300 0.1692754), wk = 0.0042017 k( 154) = ( 0.0000000 0.5387771 0.1934576), wk = 0.0042017 k( 155) = ( 0.0000000 0.5436242 0.2176398), wk = 0.0042017 k( 156) = ( 0.0000000 0.5484714 0.2418220), wk = 0.0042017 k( 157) = ( 0.0000000 0.5533185 0.2660042), wk = 0.0042017 k( 158) = ( 0.0000000 0.5581656 0.2901864), wk = 0.0042017 k( 159) = ( 0.5000000 0.4418344 0.7098137), wk = 0.0042017 k( 160) = ( 0.5000000 0.4260546 0.7023203), wk = 0.0042017 k( 161) = ( 0.5000000 0.4102748 0.6948270), wk = 0.0042017 k( 162) = ( 0.5000000 0.3944950 0.6873336), wk = 0.0042017 k( 163) = ( 0.5000000 0.3787152 0.6798403), wk = 0.0042017 k( 164) = ( 0.5000000 0.3629354 0.6723469), wk = 0.0042017 k( 165) = ( 0.5000000 0.3471556 0.6648536), wk = 0.0042017 k( 166) = ( 0.5000000 0.3313758 0.6573602), wk = 0.0042017 k( 167) = ( 0.5000000 0.3155960 0.6498669), wk = 0.0042017 k( 168) = ( 0.5000000 0.2998162 0.6423735), wk = 0.0042017 k( 169) = ( 0.5000000 0.2840364 0.6348802), wk = 0.0042017 k( 170) = ( 0.5000000 0.2682566 0.6273869), wk = 0.0042017 k( 171) = ( 0.5000000 0.2524768 0.6198935), wk = 0.0042017 k( 172) = ( 0.5000000 0.2366970 0.6124002), wk = 0.0042017 k( 173) = ( 0.5000000 0.2209172 0.6049068), wk = 0.0042017 k( 174) = ( 0.5000000 0.2051374 0.5974135), wk = 0.0042017 k( 175) = ( 0.5000000 0.1893576 0.5899201), wk = 0.0042017 k( 176) = ( 0.5000000 0.1735778 0.5824268), wk = 0.0042017 k( 177) = ( 0.5000000 0.1577980 0.5749334), wk = 0.0042017 k( 178) = ( 0.5000000 0.1420182 0.5674401), wk = 0.0042017 k( 179) = ( 0.5000000 0.1262384 0.5599468), wk = 0.0042017 k( 180) = ( 0.5000000 0.1104586 0.5524534), wk = 0.0042017 k( 181) = ( 0.5000000 0.0946788 0.5449601), wk = 0.0042017 k( 182) = ( 0.5000000 0.0788990 0.5374667), wk = 0.0042017 k( 183) = ( 0.5000000 0.0631192 0.5299734), wk = 0.0042017 k( 184) = ( 0.5000000 0.0473394 0.5224800), wk = 0.0042017 k( 185) = ( 0.5000000 0.0315596 0.5149867), wk = 0.0042017 k( 186) = ( 0.5000000 0.0157798 0.5074933), wk = 0.0042017 k( 187) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0042017 k( 188) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0042017 k( 189) = ( 0.5000000 -0.0000000 0.4772727), wk = 0.0042017 k( 190) = ( 0.5000000 -0.0000000 0.4545455), wk = 0.0042017 k( 191) = ( 0.5000000 -0.0000000 0.4318182), wk = 0.0042017 k( 192) = ( 0.5000000 -0.0000000 0.4090909), wk = 0.0042017 k( 193) = ( 0.5000000 -0.0000000 0.3863636), wk = 0.0042017 k( 194) = ( 0.5000000 -0.0000000 0.3636364), wk = 0.0042017 k( 195) = ( 0.5000000 -0.0000000 0.3409091), wk = 0.0042017 k( 196) = ( 0.5000000 -0.0000000 0.3181818), wk = 0.0042017 k( 197) = ( 0.5000000 -0.0000000 0.2954545), wk = 0.0042017 k( 198) = ( 0.5000000 -0.0000000 0.2727273), wk = 0.0042017 k( 199) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0042017 k( 200) = ( 0.5000000 -0.0000000 0.2272727), wk = 0.0042017 k( 201) = ( 0.5000000 -0.0000000 0.2045455), wk = 0.0042017 k( 202) = ( 0.5000000 -0.0000000 0.1818182), wk = 0.0042017 k( 203) = ( 0.5000000 -0.0000000 0.1590909), wk = 0.0042017 k( 204) = ( 0.5000000 -0.0000000 0.1363636), wk = 0.0042017 k( 205) = ( 0.5000000 -0.0000000 0.1136364), wk = 0.0042017 k( 206) = ( 0.5000000 -0.0000000 0.0909091), wk = 0.0042017 k( 207) = ( 0.5000000 -0.0000000 0.0681818), wk = 0.0042017 k( 208) = ( 0.5000000 -0.0000000 0.0454546), wk = 0.0042017 k( 209) = ( 0.5000000 -0.0000000 0.0227273), wk = 0.0042017 k( 210) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0042017 k( 211) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042017 k( 212) = ( 0.0185185 -0.0000000 0.5000000), wk = 0.0042017 k( 213) = ( 0.0370370 -0.0000000 0.5000000), wk = 0.0042017 k( 214) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0042017 k( 215) = ( 0.0740741 -0.0000000 0.5000000), wk = 0.0042017 k( 216) = ( 0.0925926 -0.0000000 0.5000000), wk = 0.0042017 k( 217) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0042017 k( 218) = ( 0.1296296 -0.0000000 0.5000000), wk = 0.0042017 k( 219) = ( 0.1481482 -0.0000000 0.5000000), wk = 0.0042017 k( 220) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0042017 k( 221) = ( 0.1851852 0.0000000 0.5000000), wk = 0.0042017 k( 222) = ( 0.2037037 -0.0000000 0.5000000), wk = 0.0042017 k( 223) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0042017 k( 224) = ( 0.2407407 -0.0000000 0.5000000), wk = 0.0042017 k( 225) = ( 0.2592593 -0.0000000 0.5000000), wk = 0.0042017 k( 226) = ( 0.2777778 -0.0000000 0.5000000), wk = 0.0042017 k( 227) = ( 0.2962963 -0.0000000 0.5000000), wk = 0.0042017 k( 228) = ( 0.3148148 -0.0000000 0.5000000), wk = 0.0042017 k( 229) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0042017 k( 230) = ( 0.3518519 -0.0000000 0.5000000), wk = 0.0042017 k( 231) = ( 0.3703704 -0.0000000 0.5000000), wk = 0.0042017 k( 232) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0042017 k( 233) = ( 0.4074074 -0.0000000 0.5000000), wk = 0.0042017 k( 234) = ( 0.4259259 -0.0000000 0.5000000), wk = 0.0042017 k( 235) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0042017 k( 236) = ( 0.4629630 -0.0000000 0.5000000), wk = 0.0042017 k( 237) = ( 0.4814815 -0.0000000 0.5000000), wk = 0.0042017 k( 238) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0042017 Dense grid: 661545 G-vectors FFT dimensions: ( 108, 96, 144) Smooth grid: 150105 G-vectors FFT dimensions: ( 72, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 526, 40) NL pseudopotentials 0.66 Mb ( 263, 164) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9190) G-vector shells 0.07 Mb ( 9064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 526, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.20 Mb ( 164, 2, 40) The potential is recalculated from file : ./CsBeH3.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 5.7 secs Computing kpt #: 3 total cpu time spent up to now is 7.2 secs Computing kpt #: 4 total cpu time spent up to now is 9.0 secs Computing kpt #: 5 total cpu time spent up to now is 10.7 secs Computing kpt #: 6 total cpu time spent up to now is 12.3 secs Computing kpt #: 7 total cpu time spent up to now is 13.8 secs Computing kpt #: 8 total cpu time spent up to now is 15.6 secs Computing kpt #: 9 total cpu time spent up to now is 17.3 secs Computing kpt #: 10 total cpu time spent up to now is 19.0 secs Computing kpt #: 11 total cpu time spent up to now is 20.7 secs Computing kpt #: 12 total cpu time spent up to now is 22.5 secs Computing kpt #: 13 total cpu time spent up to now is 24.5 secs Computing kpt #: 14 total cpu time spent up to now is 26.2 secs Computing kpt #: 15 total cpu time spent up to now is 27.9 secs Computing kpt #: 16 total cpu time spent up to now is 29.5 secs Computing kpt #: 17 total cpu time spent up to now is 31.0 secs Computing kpt #: 18 total cpu time spent up to now is 32.5 secs Computing kpt #: 19 total cpu time spent up to now is 33.9 secs Computing kpt #: 20 total cpu time spent up to now is 35.3 secs Computing kpt #: 21 total cpu time spent up to now is 36.8 secs Computing kpt #: 22 total cpu time spent up to now is 38.1 secs Computing kpt #: 23 total cpu time spent up to now is 39.4 secs Computing kpt #: 24 total cpu time spent up to now is 40.7 secs Computing kpt #: 25 total cpu time spent up to now is 42.1 secs Computing kpt #: 26 total cpu time spent up to now is 43.4 secs Computing kpt #: 27 total cpu time spent up to now is 44.7 secs Computing kpt #: 28 total cpu time spent up to now is 46.1 secs Computing kpt #: 29 total cpu time spent up to now is 47.5 secs Computing kpt #: 30 total cpu time spent up to now is 48.9 secs Computing kpt #: 31 total cpu time spent up to now is 50.3 secs Computing kpt #: 32 total cpu time spent up to now is 51.8 secs Computing kpt #: 33 total cpu time spent up to now is 53.4 secs Computing kpt #: 34 total cpu time spent up to now is 55.2 secs Computing kpt #: 35 total cpu time spent up to now is 57.0 secs Computing kpt #: 36 total cpu time spent up to now is 58.8 secs Computing kpt #: 37 total cpu time spent up to now is 60.7 secs Computing kpt #: 38 total cpu time spent up to now is 62.2 secs Computing kpt #: 39 total cpu time spent up to now is 63.7 secs Computing kpt #: 40 total cpu time spent up to now is 67.5 secs Computing kpt #: 41 total cpu time spent up to now is 68.8 secs Computing kpt #: 42 total cpu time spent up to now is 70.1 secs Computing kpt #: 43 total cpu time spent up to now is 71.6 secs Computing kpt #: 44 total cpu time spent up to now is 73.0 secs Computing kpt #: 45 total cpu time spent up to now is 74.5 secs Computing kpt #: 46 total cpu time spent up to now is 76.0 secs Computing kpt #: 47 total cpu time spent up to now is 77.3 secs Computing kpt #: 48 total cpu time spent up to now is 78.7 secs Computing kpt #: 49 total cpu time spent up to now is 80.2 secs Computing kpt #: 50 total cpu time spent up to now is 81.6 secs Computing kpt #: 51 total cpu time spent up to now is 83.1 secs Computing kpt #: 52 total cpu time spent up to now is 84.6 secs Computing kpt #: 53 total cpu time spent up to now is 86.1 secs Computing kpt #: 54 total cpu time spent up to now is 87.6 secs Computing kpt #: 55 total cpu time spent up to now is 89.3 secs Computing kpt #: 56 total cpu time spent up to now is 90.9 secs Computing kpt #: 57 total cpu time spent up to now is 92.6 secs Computing kpt #: 58 total cpu time spent up to now is 94.4 secs Computing kpt #: 59 total cpu time spent up to now is 96.2 secs Computing kpt #: 60 total cpu time spent up to now is 98.0 secs Computing kpt #: 61 total cpu time spent up to now is 99.7 secs Computing kpt #: 62 total cpu time spent up to now is 101.6 secs Computing kpt #: 63 total cpu time spent up to now is 103.2 secs Computing kpt #: 64 total cpu time spent up to now is 105.0 secs Computing kpt #: 65 total cpu time spent up to now is 106.9 secs Computing kpt #: 66 total cpu time spent up to now is 108.7 secs Computing kpt #: 67 total cpu time spent up to now is 110.5 secs Computing kpt #: 68 total cpu time spent up to now is 112.3 secs Computing kpt #: 69 total cpu time spent up to now is 113.9 secs Computing kpt #: 70 total cpu time spent up to now is 115.5 secs Computing kpt #: 71 total cpu time spent up to now is 117.2 secs Computing kpt #: 72 total cpu time spent up to now is 118.9 secs Computing kpt #: 73 total cpu time spent up to now is 120.7 secs Computing kpt #: 74 total cpu time spent up to now is 122.5 secs Computing kpt #: 75 total cpu time spent up to now is 124.3 secs Computing kpt #: 76 total cpu time spent up to now is 126.1 secs Computing kpt #: 77 total cpu time spent up to now is 128.1 secs Computing kpt #: 78 total cpu time spent up to now is 129.9 secs Computing kpt #: 79 total cpu time spent up to now is 131.7 secs Computing kpt #: 80 total cpu time spent up to now is 133.5 secs Computing kpt #: 81 total cpu time spent up to now is 135.3 secs Computing kpt #: 82 total cpu time spent up to now is 137.2 secs Computing kpt #: 83 total cpu time spent up to now is 138.7 secs Computing kpt #: 84 total cpu time spent up to now is 140.4 secs Computing kpt #: 85 total cpu time spent up to now is 142.0 secs Computing kpt #: 86 total cpu time spent up to now is 143.7 secs Computing kpt #: 87 total cpu time spent up to now is 145.3 secs Computing kpt #: 88 total cpu time spent up to now is 146.9 secs Computing kpt #: 89 total cpu time spent up to now is 148.8 secs Computing kpt #: 90 total cpu time spent up to now is 150.6 secs Computing kpt #: 91 total cpu time spent up to now is 152.5 secs Computing kpt #: 92 total cpu time spent up to now is 154.1 secs Computing kpt #: 93 total cpu time spent up to now is 155.6 secs Computing kpt #: 94 total cpu time spent up to now is 157.1 secs Computing kpt #: 95 total cpu time spent up to now is 158.7 secs Computing kpt #: 96 total cpu time spent up to now is 160.1 secs Computing kpt #: 97 total cpu time spent up to now is 161.4 secs Computing kpt #: 98 total cpu time spent up to now is 162.8 secs Computing kpt #: 99 total cpu time spent up to now is 164.0 secs Computing kpt #: 100 total cpu time spent up to now is 165.2 secs Computing kpt #: 101 total cpu time spent up to now is 166.3 secs Computing kpt #: 102 total cpu time spent up to now is 167.5 secs Computing kpt #: 103 total cpu time spent up to now is 168.6 secs Computing kpt #: 104 total cpu time spent up to now is 169.7 secs Computing kpt #: 105 total cpu time spent up to now is 170.7 secs Computing kpt #: 106 total cpu time spent up to now is 171.8 secs Computing kpt #: 107 total cpu time spent up to now is 172.8 secs Computing kpt #: 108 total cpu time spent up to now is 173.9 secs Computing kpt #: 109 total cpu time spent up to now is 174.9 secs Computing kpt #: 110 total cpu time spent up to now is 176.0 secs Computing kpt #: 111 total cpu time spent up to now is 177.0 secs Computing kpt #: 112 total cpu time spent up to now is 178.1 secs Computing kpt #: 113 total cpu time spent up to now is 179.0 secs Computing kpt #: 114 total cpu time spent up to now is 180.1 secs Computing kpt #: 115 total cpu time spent up to now is 181.1 secs Computing kpt #: 116 total cpu time spent up to now is 182.1 secs Computing kpt #: 117 total cpu time spent up to now is 183.1 secs Computing kpt #: 118 total cpu time spent up to now is 184.2 secs Computing kpt #: 119 total cpu time spent up to now is 185.2 secs Computing kpt #: 120 total cpu time spent up to now is 186.2 secs Computing kpt #: 121 total cpu time spent up to now is 187.2 secs Computing kpt #: 122 total cpu time spent up to now is 188.2 secs Computing kpt #: 123 total cpu time spent up to now is 189.3 secs Computing kpt #: 124 total cpu time spent up to now is 190.4 secs Computing kpt #: 125 total cpu time spent up to now is 191.4 secs Computing kpt #: 126 total cpu time spent up to now is 192.5 secs Computing kpt #: 127 total cpu time spent up to now is 193.5 secs Computing kpt #: 128 total cpu time spent up to now is 194.5 secs Computing kpt #: 129 total cpu time spent up to now is 195.5 secs Computing kpt #: 130 total cpu time spent up to now is 196.7 secs Computing kpt #: 131 total cpu time spent up to now is 197.8 secs Computing kpt #: 132 total cpu time spent up to now is 198.9 secs Computing kpt #: 133 total cpu time spent up to now is 200.0 secs Computing kpt #: 134 total cpu time spent up to now is 201.0 secs Computing kpt #: 135 total cpu time spent up to now is 202.1 secs Computing kpt #: 136 total cpu time spent up to now is 203.1 secs Computing kpt #: 137 total cpu time spent up to now is 204.2 secs Computing kpt #: 138 total cpu time spent up to now is 205.3 secs Computing kpt #: 139 total cpu time spent up to now is 206.5 secs Computing kpt #: 140 total cpu time spent up to now is 207.8 secs Computing kpt #: 141 total cpu time spent up to now is 209.0 secs Computing kpt #: 142 total cpu time spent up to now is 210.3 secs Computing kpt #: 143 total cpu time spent up to now is 211.7 secs Computing kpt #: 144 total cpu time spent up to now is 213.1 secs Computing kpt #: 145 total cpu time spent up to now is 214.7 secs Computing kpt #: 146 total cpu time spent up to now is 216.2 secs Computing kpt #: 147 total cpu time spent up to now is 217.7 secs Computing kpt #: 148 total cpu time spent up to now is 219.2 secs Computing kpt #: 149 total cpu time spent up to now is 220.8 secs Computing kpt #: 150 total cpu time spent up to now is 222.3 secs Computing kpt #: 151 total cpu time spent up to now is 223.8 secs Computing kpt #: 152 total cpu time spent up to now is 225.3 secs Computing kpt #: 153 total cpu time spent up to now is 226.8 secs Computing kpt #: 154 total cpu time spent up to now is 228.3 secs Computing kpt #: 155 total cpu time spent up to now is 229.9 secs Computing kpt #: 156 total cpu time spent up to now is 231.4 secs Computing kpt #: 157 total cpu time spent up to now is 233.0 secs Computing kpt #: 158 total cpu time spent up to now is 234.5 secs Computing kpt #: 159 total cpu time spent up to now is 235.4 secs Computing kpt #: 160 total cpu time spent up to now is 236.5 secs Computing kpt #: 161 total cpu time spent up to now is 237.6 secs Computing kpt #: 162 total cpu time spent up to now is 238.7 secs Computing kpt #: 163 total cpu time spent up to now is 239.7 secs Computing kpt #: 164 total cpu time spent up to now is 240.8 secs Computing kpt #: 165 total cpu time spent up to now is 242.0 secs Computing kpt #: 166 total cpu time spent up to now is 243.1 secs Computing kpt #: 167 total cpu time spent up to now is 244.1 secs Computing kpt #: 168 total cpu time spent up to now is 245.1 secs Computing kpt #: 169 total cpu time spent up to now is 246.3 secs Computing kpt #: 170 total cpu time spent up to now is 247.4 secs Computing kpt #: 171 total cpu time spent up to now is 248.5 secs Computing kpt #: 172 total cpu time spent up to now is 249.5 secs Computing kpt #: 173 total cpu time spent up to now is 250.7 secs Computing kpt #: 174 total cpu time spent up to now is 252.0 secs Computing kpt #: 175 total cpu time spent up to now is 253.4 secs Computing kpt #: 176 total cpu time spent up to now is 254.7 secs Computing kpt #: 177 total cpu time spent up to now is 256.0 secs Computing kpt #: 178 total cpu time spent up to now is 257.3 secs Computing kpt #: 179 total cpu time spent up to now is 258.7 secs Computing kpt #: 180 total cpu time spent up to now is 260.3 secs Computing kpt #: 181 total cpu time spent up to now is 261.8 secs Computing kpt #: 182 total cpu time spent up to now is 263.5 secs Computing kpt #: 183 total cpu time spent up to now is 265.2 secs Computing kpt #: 184 total cpu time spent up to now is 267.2 secs Computing kpt #: 185 total cpu time spent up to now is 269.1 secs Computing kpt #: 186 total cpu time spent up to now is 271.0 secs Computing kpt #: 187 total cpu time spent up to now is 272.9 secs Computing kpt #: 188 total cpu time spent up to now is 274.8 secs Computing kpt #: 189 total cpu time spent up to now is 276.9 secs Computing kpt #: 190 total cpu time spent up to now is 278.7 secs Computing kpt #: 191 total cpu time spent up to now is 280.5 secs Computing kpt #: 192 total cpu time spent up to now is 282.3 secs Computing kpt #: 193 total cpu time spent up to now is 284.2 secs Computing kpt #: 194 total cpu time spent up to now is 285.9 secs Computing kpt #: 195 total cpu time spent up to now is 287.6 secs Computing kpt #: 196 total cpu time spent up to now is 289.2 secs Computing kpt #: 197 total cpu time spent up to now is 291.0 secs Computing kpt #: 198 total cpu time spent up to now is 292.6 secs Computing kpt #: 199 total cpu time spent up to now is 294.3 secs Computing kpt #: 200 total cpu time spent up to now is 295.9 secs Computing kpt #: 201 total cpu time spent up to now is 297.6 secs Computing kpt #: 202 total cpu time spent up to now is 299.2 secs Computing kpt #: 203 total cpu time spent up to now is 300.7 secs Computing kpt #: 204 total cpu time spent up to now is 302.3 secs Computing kpt #: 205 total cpu time spent up to now is 303.8 secs Computing kpt #: 206 total cpu time spent up to now is 305.4 secs Computing kpt #: 207 total cpu time spent up to now is 307.0 secs Computing kpt #: 208 total cpu time spent up to now is 308.6 secs Computing kpt #: 209 total cpu time spent up to now is 310.1 secs Computing kpt #: 210 total cpu time spent up to now is 311.5 secs Computing kpt #: 211 total cpu time spent up to now is 312.9 secs Computing kpt #: 212 total cpu time spent up to now is 314.2 secs Computing kpt #: 213 total cpu time spent up to now is 315.7 secs Computing kpt #: 214 total cpu time spent up to now is 317.1 secs Computing kpt #: 215 total cpu time spent up to now is 318.5 secs Computing kpt #: 216 total cpu time spent up to now is 319.9 secs Computing kpt #: 217 total cpu time spent up to now is 321.4 secs Computing kpt #: 218 total cpu time spent up to now is 322.8 secs Computing kpt #: 219 total cpu time spent up to now is 324.3 secs Computing kpt #: 220 total cpu time spent up to now is 325.9 secs Computing kpt #: 221 total cpu time spent up to now is 327.4 secs Computing kpt #: 222 total cpu time spent up to now is 328.9 secs Computing kpt #: 223 total cpu time spent up to now is 330.4 secs Computing kpt #: 224 total cpu time spent up to now is 332.0 secs Computing kpt #: 225 total cpu time spent up to now is 333.9 secs Computing kpt #: 226 total cpu time spent up to now is 335.6 secs Computing kpt #: 227 total cpu time spent up to now is 337.2 secs Computing kpt #: 228 total cpu time spent up to now is 339.0 secs Computing kpt #: 229 total cpu time spent up to now is 340.9 secs Computing kpt #: 230 total cpu time spent up to now is 342.5 secs Computing kpt #: 231 total cpu time spent up to now is 344.2 secs Computing kpt #: 232 total cpu time spent up to now is 346.0 secs Computing kpt #: 233 total cpu time spent up to now is 347.8 secs Computing kpt #: 234 total cpu time spent up to now is 349.6 secs Computing kpt #: 235 total cpu time spent up to now is 351.3 secs Computing kpt #: 236 total cpu time spent up to now is 353.2 secs Computing kpt #: 237 total cpu time spent up to now is 355.3 secs Computing kpt #: 238 total cpu time spent up to now is 357.1 secs ethr = 3.13E-08, avg # of iterations = 32.4 total cpu time spent up to now is 357.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 18749 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7157 -18.7157 -18.6920 -18.6920 -7.5428 -7.5428 -7.4197 -7.4197 -6.2192 -6.2192 -6.0312 -6.0312 -5.9763 -5.9763 -5.9316 -5.9316 -3.2721 -3.2721 -2.9017 -2.9017 -0.6296 -0.6296 -0.5854 -0.5854 -0.5540 -0.5540 -0.3942 -0.3942 4.0763 4.0763 4.5968 4.5968 5.1700 5.1700 5.3827 5.3827 k = 0.0000 0.0000 0.0181 ( 18755 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7156 -18.7156 -18.6920 -18.6920 -7.5427 -7.5427 -7.4199 -7.4199 -6.2190 -6.2190 -6.0312 -6.0312 -5.9765 -5.9765 -5.9319 -5.9319 -3.2709 -3.2709 -2.9013 -2.9013 -0.6299 -0.6299 -0.5865 -0.5865 -0.5548 -0.5548 -0.3944 -0.3944 4.0746 4.0746 4.5980 4.5980 5.1725 5.1725 5.3836 5.3836 k = 0.0000 0.0000 0.0362 ( 18743 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7156 -18.7156 -18.6921 -18.6921 -7.5423 -7.5423 -7.4204 -7.4204 -6.2183 -6.2183 -6.0313 -6.0313 -5.9772 -5.9772 -5.9327 -5.9327 -3.2672 -3.2672 -2.9001 -2.9001 -0.6310 -0.6310 -0.5896 -0.5896 -0.5570 -0.5570 -0.3950 -0.3950 4.0697 4.0697 4.6012 4.6012 5.1802 5.1802 5.3862 5.3862 k = 0.0000 0.0000 0.0542 ( 18739 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7154 -18.7154 -18.6923 -18.6923 -7.5416 -7.5416 -7.4212 -7.4212 -6.2171 -6.2171 -6.0313 -6.0313 -5.9784 -5.9784 -5.9339 -5.9339 -3.2611 -3.2611 -2.8982 -2.8982 -0.6329 -0.6329 -0.5947 -0.5947 -0.5605 -0.5605 -0.3960 -0.3960 4.0618 4.0618 4.6064 4.6064 5.1928 5.1928 5.3894 5.3894 k = 0.0000 0.0000 0.0723 ( 18746 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7152 -18.7152 -18.6925 -18.6925 -7.5407 -7.5407 -7.4223 -7.4223 -6.2155 -6.2155 -6.0314 -6.0314 -5.9802 -5.9802 -5.9356 -5.9356 -3.2528 -3.2528 -2.8955 -2.8955 -0.6360 -0.6360 -0.6018 -0.6018 -0.5648 -0.5648 -0.3974 -0.3974 4.0511 4.0511 4.6133 4.6133 5.2105 5.2105 5.3909 5.3909 k = 0.0000 0.0000 0.0904 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7149 -18.7149 -18.6927 -18.6927 -7.5396 -7.5396 -7.4238 -7.4238 -6.2135 -6.2135 -6.0316 -6.0316 -5.9825 -5.9825 -5.9376 -5.9376 -3.2422 -3.2422 -2.8923 -2.8923 -0.6405 -0.6405 -0.6107 -0.6107 -0.5695 -0.5695 -0.3991 -0.3991 4.0379 4.0379 4.6214 4.6214 5.2332 5.2332 5.3862 5.3862 k = 0.0000 0.0000 0.1085 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7146 -18.7146 -18.6930 -18.6930 -7.5381 -7.5381 -7.4256 -7.4256 -6.2109 -6.2109 -6.0318 -6.0318 -5.9854 -5.9854 -5.9398 -5.9398 -3.2295 -3.2295 -2.8885 -2.8885 -0.6469 -0.6469 -0.6212 -0.6212 -0.5741 -0.5741 -0.4011 -0.4011 4.0228 4.0228 4.6303 4.6303 5.2607 5.2607 5.3700 5.3700 k = 0.0000 0.0000 0.1265 ( 18747 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7143 -18.7143 -18.6934 -18.6934 -7.5365 -7.5365 -7.4276 -7.4276 -6.2080 -6.2080 -6.0320 -6.0320 -5.9889 -5.9889 -5.9421 -5.9421 -3.2149 -3.2149 -2.8843 -2.8843 -0.6554 -0.6554 -0.6333 -0.6333 -0.5779 -0.5779 -0.4034 -0.4034 4.0061 4.0061 4.6393 4.6393 5.2930 5.2930 5.3445 5.3445 k = 0.0000 0.0000 0.1446 ( 18746 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7139 -18.7139 -18.6938 -18.6938 -7.5346 -7.5346 -7.4299 -7.4299 -6.2045 -6.2045 -6.0324 -6.0324 -5.9931 -5.9931 -5.9443 -5.9443 -3.1987 -3.1987 -2.8799 -2.8799 -0.6661 -0.6661 -0.6466 -0.6466 -0.5809 -0.5809 -0.4060 -0.4060 3.9883 3.9883 4.6479 4.6479 5.3162 5.3162 5.3303 5.3303 k = 0.0000 0.0000 0.1627 ( 18748 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7134 -18.7134 -18.6943 -18.6943 -7.5324 -7.5324 -7.4325 -7.4325 -6.2007 -6.2007 -6.0330 -6.0330 -5.9979 -5.9979 -5.9465 -5.9465 -3.1808 -3.1808 -2.8754 -2.8754 -0.6785 -0.6785 -0.6610 -0.6610 -0.5829 -0.5829 -0.4087 -0.4087 3.9697 3.9697 4.6554 4.6554 5.2910 5.2910 5.3717 5.3717 k = 0.0000 0.0000 0.1808 ( 18734 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7129 -18.7129 -18.6948 -18.6948 -7.5301 -7.5301 -7.4353 -7.4353 -6.1964 -6.1964 -6.0338 -6.0338 -6.0030 -6.0030 -5.9486 -5.9486 -3.1618 -3.1618 -2.8711 -2.8711 -0.6924 -0.6924 -0.6761 -0.6761 -0.5841 -0.5841 -0.4116 -0.4116 3.9508 3.9508 4.6614 4.6614 5.2708 5.2708 5.4176 5.4176 k = 0.0000 0.0000 0.1989 ( 18737 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7123 -18.7123 -18.6954 -18.6954 -7.5275 -7.5275 -7.4384 -7.4384 -6.1917 -6.1917 -6.0350 -6.0350 -6.0084 -6.0084 -5.9505 -5.9505 -3.1417 -3.1417 -2.8670 -2.8670 -0.7073 -0.7073 -0.6918 -0.6918 -0.5846 -0.5846 -0.4146 -0.4146 3.9320 3.9320 4.6652 4.6652 5.2571 5.2571 5.4677 5.4677 k = 0.0000 0.0000 0.2169 ( 18728 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7117 -18.7117 -18.6959 -18.6959 -7.5248 -7.5248 -7.4416 -7.4416 -6.1866 -6.1866 -6.0371 -6.0371 -6.0135 -6.0135 -5.9522 -5.9522 -3.1209 -3.1209 -2.8634 -2.8634 -0.7226 -0.7226 -0.7077 -0.7077 -0.5846 -0.5846 -0.4176 -0.4176 3.9136 3.9136 4.6668 4.6668 5.2505 5.2505 5.5216 5.5216 k = 0.0000 0.0000 0.2350 ( 18735 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7111 -18.7111 -18.6966 -18.6966 -7.5219 -7.5219 -7.4449 -7.4449 -6.1811 -6.1811 -6.0404 -6.0404 -6.0179 -6.0179 -5.9537 -5.9537 -3.0996 -3.0996 -2.8605 -2.8605 -0.7380 -0.7380 -0.7235 -0.7235 -0.5843 -0.5843 -0.4205 -0.4205 3.8960 3.8960 4.6662 4.6662 5.2510 5.2510 5.5778 5.5778 k = 0.0000 0.0000 0.2531 ( 18719 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7105 -18.7105 -18.6972 -18.6972 -7.5188 -7.5188 -7.4484 -7.4484 -6.1752 -6.1752 -6.0453 -6.0453 -6.0210 -6.0210 -5.9551 -5.9551 -3.0783 -3.0783 -2.8585 -2.8585 -0.7529 -0.7529 -0.7388 -0.7388 -0.5838 -0.5838 -0.4234 -0.4234 3.8794 3.8794 4.6636 4.6636 5.2583 5.2583 5.6125 5.6125 k = 0.0000 0.0000 0.2712 ( 18729 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7098 -18.7098 -18.6979 -18.6979 -7.5157 -7.5157 -7.4520 -7.4520 -6.1690 -6.1690 -6.0515 -6.0515 -6.0231 -6.0231 -5.9563 -5.9563 -3.0572 -3.0572 -2.8575 -2.8575 -0.7669 -0.7669 -0.7534 -0.7534 -0.5831 -0.5831 -0.4262 -0.4262 3.8640 3.8640 4.6595 4.6595 5.2715 5.2715 5.6207 5.6207 k = 0.0000 0.0000 0.2893 ( 18726 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7091 -18.7091 -18.6986 -18.6986 -7.5125 -7.5125 -7.4556 -7.4556 -6.1625 -6.1625 -6.0587 -6.0587 -6.0243 -6.0243 -5.9574 -5.9574 -3.0368 -3.0368 -2.8576 -2.8576 -0.7798 -0.7798 -0.7670 -0.7670 -0.5823 -0.5823 -0.4287 -0.4287 3.8503 3.8503 4.6546 4.6546 5.2897 5.2897 5.6217 5.6217 k = 0.0000 0.0000 0.3073 ( 18721 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7084 -18.7084 -18.6993 -18.6993 -7.5092 -7.5092 -7.4592 -7.4592 -6.1558 -6.1558 -6.0664 -6.0664 -6.0251 -6.0251 -5.9583 -5.9583 -3.0174 -3.0174 -2.8588 -2.8588 -0.7911 -0.7911 -0.7792 -0.7792 -0.5815 -0.5815 -0.4310 -0.4310 3.8383 3.8383 4.6494 4.6494 5.3118 5.3118 5.6165 5.6165 k = 0.0000 0.0000 0.3254 ( 18725 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7077 -18.7077 -18.7000 -18.7000 -7.5061 -7.5061 -7.4626 -7.4626 -6.1489 -6.1489 -6.0743 -6.0743 -6.0255 -6.0255 -5.9590 -5.9590 -2.9996 -2.9996 -2.8611 -2.8611 -0.8006 -0.8006 -0.7898 -0.7898 -0.5808 -0.5808 -0.4329 -0.4329 3.8282 3.8282 4.6444 4.6444 5.3365 5.3365 5.6056 5.6056 k = 0.0000 0.0000 0.3435 ( 18726 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7071 -18.7071 -18.7006 -18.7006 -7.5031 -7.5031 -7.4658 -7.4658 -6.1421 -6.1421 -6.0820 -6.0820 -6.0258 -6.0258 -5.9596 -5.9596 -2.9841 -2.9841 -2.8643 -2.8643 -0.8081 -0.8081 -0.7984 -0.7984 -0.5802 -0.5802 -0.4345 -0.4345 3.8203 3.8203 4.6401 4.6401 5.3621 5.3621 5.5904 5.5904 k = 0.0000 0.0000 0.3616 ( 18724 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7065 -18.7065 -18.7012 -18.7012 -7.5006 -7.5006 -7.4684 -7.4684 -6.1357 -6.1357 -6.0891 -6.0891 -6.0260 -6.0260 -5.9600 -5.9600 -2.9716 -2.9716 -2.8676 -2.8676 -0.8135 -0.8135 -0.8048 -0.8048 -0.5798 -0.5798 -0.4356 -0.4356 3.8145 3.8145 4.6368 4.6368 5.3862 5.3862 5.5735 5.5735 k = 0.0000 0.0000 0.3796 ( 18724 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7061 -18.7061 -18.7016 -18.7016 -7.4989 -7.4989 -7.4703 -7.4703 -6.1306 -6.1306 -6.0946 -6.0946 -6.0261 -6.0261 -5.9602 -5.9602 -2.9633 -2.9633 -2.8704 -2.8704 -0.8168 -0.8168 -0.8088 -0.8088 -0.5795 -0.5795 -0.4364 -0.4364 3.8110 3.8110 4.6348 4.6348 5.4050 5.4050 5.5589 5.5589 k = 0.0000 0.0000 0.3977 ( 18724 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7059 -18.7059 -18.7018 -18.7018 -7.4983 -7.4983 -7.4710 -7.4710 -6.1285 -6.1285 -6.0968 -6.0968 -6.0261 -6.0261 -5.9603 -5.9603 -2.9603 -2.9603 -2.8715 -2.8715 -0.8178 -0.8178 -0.8102 -0.8102 -0.5794 -0.5794 -0.4366 -0.4366 3.8098 3.8098 4.6341 4.6341 5.4124 5.4124 5.5529 5.5529 k = 0.0000 0.0000 0.3977 ( 18724 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7059 -18.7059 -18.7018 -18.7018 -7.4983 -7.4983 -7.4710 -7.4710 -6.1285 -6.1285 -6.0968 -6.0968 -6.0261 -6.0261 -5.9603 -5.9603 -2.9603 -2.9603 -2.8715 -2.8715 -0.8178 -0.8178 -0.8102 -0.8102 -0.5794 -0.5794 -0.4366 -0.4366 3.8098 3.8098 4.6341 4.6341 5.4124 5.4124 5.5529 5.5529 k = 0.0000 0.0184 0.3977 ( 18726 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7059 -18.7059 -18.7018 -18.7018 -7.4983 -7.4983 -7.4711 -7.4711 -6.1285 -6.1285 -6.0970 -6.0970 -6.0264 -6.0264 -5.9606 -5.9606 -2.9594 -2.9594 -2.8705 -2.8705 -0.8187 -0.8187 -0.8099 -0.8099 -0.5802 -0.5802 -0.4374 -0.4374 3.8100 3.8100 4.6277 4.6277 5.4131 5.4131 5.5577 5.5577 k = 0.0000 0.0368 0.3977 ( 18731 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7058 -18.7058 -18.7017 -18.7017 -7.4985 -7.4985 -7.4715 -7.4715 -6.1285 -6.1285 -6.0974 -6.0974 -6.0273 -6.0273 -5.9617 -5.9617 -2.9565 -2.9565 -2.8677 -2.8677 -0.8210 -0.8210 -0.8093 -0.8093 -0.5826 -0.5826 -0.4400 -0.4400 3.8106 3.8106 4.6090 4.6090 5.4154 5.4154 5.5713 5.5713 k = 0.0000 0.0551 0.3977 ( 18734 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7057 -18.7057 -18.7016 -18.7016 -7.4989 -7.4989 -7.4722 -7.4722 -6.1284 -6.1284 -6.0981 -6.0981 -6.0287 -6.0287 -5.9634 -5.9634 -2.9517 -2.9517 -2.8630 -2.8630 -0.8242 -0.8242 -0.8088 -0.8088 -0.5867 -0.5867 -0.4442 -0.4442 3.8113 3.8113 4.5797 4.5797 5.4197 5.4197 5.5922 5.5922 k = 0.0000 0.0735 0.3977 ( 18730 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7055 -18.7055 -18.7015 -18.7015 -7.4993 -7.4993 -7.4731 -7.4731 -6.1283 -6.1283 -6.0992 -6.0992 -6.0305 -6.0305 -5.9657 -5.9657 -2.9450 -2.9450 -2.8565 -2.8565 -0.8283 -0.8283 -0.8087 -0.8087 -0.5923 -0.5923 -0.4499 -0.4499 3.8117 3.8117 4.5421 4.5421 5.4263 5.4263 5.6184 5.6184 k = 0.0000 0.0919 0.3977 ( 18734 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7053 -18.7053 -18.7014 -18.7014 -7.4999 -7.4999 -7.4743 -7.4743 -6.1283 -6.1283 -6.1007 -6.1007 -6.0325 -6.0325 -5.9686 -5.9686 -2.9365 -2.9365 -2.8483 -2.8483 -0.8330 -0.8330 -0.8090 -0.8090 -0.5995 -0.5995 -0.4572 -0.4572 3.8114 3.8114 4.4986 4.4986 5.4353 5.4353 5.6485 5.6485 k = 0.0000 0.1103 0.3977 ( 18742 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7051 -18.7051 -18.7012 -18.7012 -7.5007 -7.5007 -7.4757 -7.4757 -6.1285 -6.1285 -6.1027 -6.1027 -6.0348 -6.0348 -5.9719 -5.9719 -2.9264 -2.9264 -2.8384 -2.8384 -0.8383 -0.8383 -0.8098 -0.8098 -0.6080 -0.6080 -0.4660 -0.4660 3.8096 3.8096 4.4515 4.4515 5.4465 5.4465 5.6816 5.6816 k = 0.0000 0.1286 0.3977 ( 18732 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7048 -18.7048 -18.7009 -18.7009 -7.5015 -7.5015 -7.4774 -7.4774 -6.1287 -6.1287 -6.1053 -6.1053 -6.0370 -6.0370 -5.9756 -5.9756 -2.9147 -2.9147 -2.8269 -2.8269 -0.8443 -0.8443 -0.8109 -0.8109 -0.6180 -0.6180 -0.4760 -0.4760 3.8055 3.8055 4.4034 4.4034 5.4600 5.4600 5.7174 5.7174 k = 0.0000 0.1470 0.3977 ( 18742 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7045 -18.7045 -18.7007 -18.7007 -7.5025 -7.5025 -7.4792 -7.4792 -6.1293 -6.1293 -6.1086 -6.1086 -6.0391 -6.0391 -5.9795 -5.9795 -2.9015 -2.9015 -2.8140 -2.8140 -0.8509 -0.8509 -0.8125 -0.8125 -0.6292 -0.6292 -0.4872 -0.4872 3.7980 3.7980 4.3562 4.3562 5.4755 5.4755 5.7559 5.7559 k = 0.0000 0.1654 0.3977 ( 18732 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7042 -18.7042 -18.7004 -18.7004 -7.5035 -7.5035 -7.4814 -7.4814 -6.1301 -6.1301 -6.1125 -6.1125 -6.0409 -6.0409 -5.9836 -5.9836 -2.8869 -2.8869 -2.7999 -2.7999 -0.8581 -0.8581 -0.8145 -0.8145 -0.6415 -0.6415 -0.4995 -0.4995 3.7859 3.7859 4.3121 4.3121 5.4931 5.4931 5.7974 5.7974 k = 0.0000 0.1838 0.3977 ( 18735 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7038 -18.7038 -18.7001 -18.7001 -7.5047 -7.5047 -7.4837 -7.4837 -6.1314 -6.1314 -6.1170 -6.1170 -6.0423 -6.0423 -5.9876 -5.9876 -2.8712 -2.8712 -2.7845 -2.7845 -0.8659 -0.8659 -0.8169 -0.8169 -0.6549 -0.6549 -0.5126 -0.5126 3.7684 3.7684 4.2725 4.2725 5.5128 5.5128 5.8421 5.8421 k = 0.0000 0.2022 0.3977 ( 18717 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7035 -18.7035 -18.6997 -18.6997 -7.5060 -7.5060 -7.4862 -7.4862 -6.1332 -6.1332 -6.1222 -6.1222 -6.0433 -6.0433 -5.9914 -5.9914 -2.8545 -2.8545 -2.7682 -2.7682 -0.8742 -0.8742 -0.8196 -0.8196 -0.6691 -0.6691 -0.5265 -0.5265 3.7447 3.7447 4.2388 4.2388 5.5346 5.5346 5.8899 5.8899 k = 0.0000 0.2205 0.3977 ( 18719 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7031 -18.7031 -18.6993 -18.6993 -7.5073 -7.5073 -7.4889 -7.4889 -6.1357 -6.1357 -6.1278 -6.1278 -6.0438 -6.0438 -5.9949 -5.9949 -2.8370 -2.8370 -2.7510 -2.7510 -0.8829 -0.8829 -0.8226 -0.8226 -0.6842 -0.6842 -0.5410 -0.5410 3.7146 3.7146 4.2114 4.2114 5.5580 5.5580 5.9378 5.9378 k = 0.0000 0.2389 0.3977 ( 18718 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7027 -18.7027 -18.6989 -18.6989 -7.5088 -7.5088 -7.4917 -7.4917 -6.1390 -6.1390 -6.1336 -6.1336 -6.0440 -6.0440 -5.9981 -5.9981 -2.8187 -2.8187 -2.7331 -2.7331 -0.8920 -0.8920 -0.8260 -0.8260 -0.6998 -0.6998 -0.5559 -0.5559 3.6789 3.6789 4.1900 4.1900 5.5821 5.5821 5.9434 5.9434 k = 0.0000 0.2573 0.3977 ( 18733 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7024 -18.7024 -18.6985 -18.6985 -7.5103 -7.5103 -7.4947 -7.4947 -6.1436 -6.1436 -6.1389 -6.1389 -6.0437 -6.0437 -6.0007 -6.0007 -2.8000 -2.8000 -2.7147 -2.7147 -0.9015 -0.9015 -0.8296 -0.8296 -0.7158 -0.7158 -0.5711 -0.5711 3.6386 3.6386 4.1740 4.1740 5.6050 5.6050 5.9226 5.9226 k = 0.0000 0.2757 0.3977 ( 18753 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7020 -18.7020 -18.6980 -18.6980 -7.5118 -7.5118 -7.4977 -7.4977 -6.1495 -6.1495 -6.1438 -6.1438 -6.0433 -6.0433 -6.0027 -6.0027 -2.7811 -2.7811 -2.6961 -2.6961 -0.9111 -0.9111 -0.8334 -0.8334 -0.7322 -0.7322 -0.5864 -0.5864 3.5949 3.5949 4.1624 4.1624 5.6235 5.6235 5.9100 5.9100 k = 0.0000 0.2940 0.3977 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7017 -18.7017 -18.6975 -18.6975 -7.5134 -7.5134 -7.5008 -7.5008 -6.1560 -6.1560 -6.1485 -6.1485 -6.0428 -6.0428 -6.0040 -6.0040 -2.7621 -2.7621 -2.6773 -2.6773 -0.9209 -0.9209 -0.8373 -0.8373 -0.7486 -0.7486 -0.6016 -0.6016 3.5493 3.5493 4.1542 4.1542 5.6340 5.6340 5.9108 5.9108 k = 0.0000 0.3124 0.3977 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7014 -18.7014 -18.6969 -18.6969 -7.5150 -7.5150 -7.5039 -7.5039 -6.1627 -6.1627 -6.1535 -6.1535 -6.0422 -6.0422 -6.0047 -6.0047 -2.7432 -2.7432 -2.6586 -2.6586 -0.9307 -0.9307 -0.8412 -0.8412 -0.7650 -0.7650 -0.6167 -0.6167 3.5028 3.5028 4.1486 4.1486 5.6348 5.6348 5.9265 5.9265 k = 0.0000 0.3308 0.3977 ( 18756 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7011 -18.7011 -18.6964 -18.6964 -7.5168 -7.5168 -7.5070 -7.5070 -6.1693 -6.1693 -6.1587 -6.1587 -6.0417 -6.0417 -6.0046 -6.0046 -2.7248 -2.7248 -2.6401 -2.6401 -0.9404 -0.9404 -0.8452 -0.8452 -0.7812 -0.7812 -0.6314 -0.6314 3.4563 3.4563 4.1452 4.1452 5.6271 5.6271 5.9545 5.9545 k = 0.0000 0.3492 0.3977 ( 18761 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7009 -18.7009 -18.6958 -18.6958 -7.5186 -7.5186 -7.5099 -7.5099 -6.1757 -6.1757 -6.1640 -6.1640 -6.0414 -6.0414 -6.0039 -6.0039 -2.7069 -2.7069 -2.6222 -2.6222 -0.9498 -0.9498 -0.8490 -0.8490 -0.7971 -0.7971 -0.6456 -0.6456 3.4107 3.4107 4.1435 4.1435 5.6142 5.6142 5.9902 5.9902 k = 0.0000 0.3675 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7007 -18.7007 -18.6953 -18.6953 -7.5207 -7.5207 -7.5124 -7.5124 -6.1818 -6.1818 -6.1695 -6.1695 -6.0413 -6.0413 -6.0025 -6.0025 -2.6899 -2.6899 -2.6049 -2.6049 -0.9588 -0.9588 -0.8526 -0.8526 -0.8124 -0.8124 -0.6593 -0.6593 3.3665 3.3665 4.1433 4.1433 5.5987 5.5987 6.0289 6.0289 k = 0.0000 0.3859 0.3977 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7005 -18.7005 -18.6947 -18.6947 -7.5230 -7.5230 -7.5146 -7.5146 -6.1876 -6.1876 -6.1748 -6.1748 -6.0414 -6.0414 -6.0006 -6.0006 -2.6740 -2.6740 -2.5884 -2.5884 -0.9671 -0.9671 -0.8560 -0.8560 -0.8271 -0.8271 -0.6722 -0.6722 3.3242 3.3242 4.1445 4.1445 5.5826 5.5826 6.0664 6.0664 k = 0.0000 0.4043 0.3977 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7003 -18.7003 -18.6942 -18.6942 -7.5255 -7.5255 -7.5163 -7.5163 -6.1930 -6.1930 -6.1800 -6.1800 -6.0418 -6.0418 -5.9983 -5.9983 -2.6594 -2.6594 -2.5730 -2.5730 -0.9747 -0.9747 -0.8590 -0.8590 -0.8409 -0.8409 -0.6843 -0.6843 3.2841 3.2841 4.1471 4.1471 5.5671 5.5671 6.0997 6.0997 k = 0.0000 0.4227 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7002 -18.7002 -18.6936 -18.6936 -7.5283 -7.5283 -7.5177 -7.5177 -6.1979 -6.1979 -6.1849 -6.1849 -6.0423 -6.0423 -5.9956 -5.9956 -2.6464 -2.6464 -2.5588 -2.5588 -0.9813 -0.9813 -0.8617 -0.8617 -0.8536 -0.8536 -0.6954 -0.6954 3.2466 3.2466 4.1510 4.1510 5.5530 5.5530 6.1272 6.1272 k = 0.0000 0.4411 0.3977 ( 18761 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7002 -18.7002 -18.6931 -18.6931 -7.5311 -7.5311 -7.5186 -7.5186 -6.2025 -6.2025 -6.1895 -6.1895 -6.0431 -6.0431 -5.9927 -5.9927 -2.6351 -2.6351 -2.5459 -2.5459 -0.9868 -0.9868 -0.8670 -0.8670 -0.8619 -0.8619 -0.7055 -0.7055 3.2119 3.2119 4.1562 4.1562 5.5405 5.5405 6.1481 6.1481 k = 0.0000 0.4594 0.3977 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7002 -18.7002 -18.6925 -18.6925 -7.5338 -7.5338 -7.5192 -7.5192 -6.2065 -6.2065 -6.1935 -6.1935 -6.0441 -6.0441 -5.9896 -5.9896 -2.6259 -2.6259 -2.5346 -2.5346 -0.9910 -0.9910 -0.8771 -0.8771 -0.8636 -0.8636 -0.7144 -0.7144 3.1803 3.1803 4.1628 4.1628 5.5302 5.5302 6.1629 6.1629 k = 0.0000 0.4778 0.3977 ( 18749 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7002 -18.7002 -18.6920 -18.6920 -7.5366 -7.5366 -7.5194 -7.5194 -6.2102 -6.2102 -6.1970 -6.1970 -6.0452 -6.0452 -5.9864 -5.9864 -2.6188 -2.6188 -2.5249 -2.5249 -0.9938 -0.9938 -0.8866 -0.8866 -0.8639 -0.8639 -0.7221 -0.7221 3.1518 3.1518 4.1708 4.1708 5.5221 5.5221 6.1727 6.1727 k = 0.0000 0.4962 0.3977 ( 18740 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7002 -18.7002 -18.6916 -18.6916 -7.5392 -7.5392 -7.5194 -7.5194 -6.2134 -6.2134 -6.1998 -6.1998 -6.0465 -6.0465 -5.9832 -5.9832 -2.6141 -2.6141 -2.5169 -2.5169 -0.9950 -0.9950 -0.8947 -0.8947 -0.8633 -0.8633 -0.7285 -0.7285 3.1266 3.1266 4.1801 4.1801 5.5164 5.5164 6.1784 6.1784 k = 0.0000 0.5146 0.3977 ( 18741 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7003 -18.7003 -18.6911 -18.6911 -7.5416 -7.5416 -7.5190 -7.5190 -6.2163 -6.2163 -6.2018 -6.2018 -6.0480 -6.0480 -5.9800 -5.9800 -2.6119 -2.6119 -2.5107 -2.5107 -0.9945 -0.9945 -0.9015 -0.9015 -0.8616 -0.8616 -0.7336 -0.7336 3.1048 3.1048 4.1908 4.1908 5.5132 5.5132 6.1809 6.1809 k = 0.0000 0.5146 0.3977 ( 18741 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7003 -18.7003 -18.6911 -18.6911 -7.5416 -7.5416 -7.5190 -7.5190 -6.2163 -6.2163 -6.2018 -6.2018 -6.0480 -6.0480 -5.9800 -5.9800 -2.6119 -2.6119 -2.5107 -2.5107 -0.9945 -0.9945 -0.9015 -0.9015 -0.8616 -0.8616 -0.7336 -0.7336 3.1048 3.1048 4.1908 4.1908 5.5132 5.5132 6.1809 6.1809 k = 0.0000 0.5207 0.3806 ( 18737 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7008 -18.7008 -18.6906 -18.6906 -7.5435 -7.5435 -7.5184 -7.5184 -6.2180 -6.2180 -6.2046 -6.2046 -6.0488 -6.0488 -5.9753 -5.9753 -2.6019 -2.6019 -2.4979 -2.4979 -1.0116 -1.0116 -0.9071 -0.9071 -0.8737 -0.8737 -0.7321 -0.7321 3.0587 3.0587 4.2142 4.2142 5.5723 5.5723 6.1948 6.1948 k = 0.0000 0.5269 0.3634 ( 18737 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7012 -18.7012 -18.6901 -18.6901 -7.5454 -7.5454 -7.5177 -7.5177 -6.2200 -6.2200 -6.2068 -6.2068 -6.0496 -6.0496 -5.9708 -5.9708 -2.5928 -2.5928 -2.4853 -2.4853 -1.0277 -1.0277 -0.9124 -0.9124 -0.8854 -0.8854 -0.7306 -0.7306 3.0166 3.0166 4.2335 4.2335 5.6382 5.6382 6.2100 6.2100 k = 0.0000 0.5330 0.3462 ( 18730 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7015 -18.7015 -18.6897 -18.6897 -7.5471 -7.5471 -7.5171 -7.5171 -6.2221 -6.2221 -6.2085 -6.2085 -6.0503 -6.0503 -5.9665 -5.9665 -2.5845 -2.5845 -2.4733 -2.4733 -1.0428 -1.0428 -0.9173 -0.9173 -0.8964 -0.8964 -0.7292 -0.7292 2.9785 2.9785 4.2491 4.2491 5.7104 5.7104 6.2259 6.2259 k = 0.0000 0.5392 0.3290 ( 18729 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7019 -18.7019 -18.6893 -18.6893 -7.5487 -7.5487 -7.5165 -7.5165 -6.2244 -6.2244 -6.2097 -6.2097 -6.0509 -6.0509 -5.9626 -5.9626 -2.5771 -2.5771 -2.4621 -2.4621 -1.0565 -1.0565 -0.9218 -0.9218 -0.9064 -0.9064 -0.7278 -0.7278 2.9447 2.9447 4.2614 4.2614 5.7881 5.7881 6.2411 6.2411 k = 0.0000 0.5454 0.3119 ( 18739 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7021 -18.7021 -18.6889 -18.6889 -7.5502 -7.5502 -7.5160 -7.5160 -6.2266 -6.2266 -6.2106 -6.2106 -6.0515 -6.0515 -5.9591 -5.9591 -2.5706 -2.5706 -2.4519 -2.4519 -1.0688 -1.0688 -0.9261 -0.9261 -0.9153 -0.9153 -0.7266 -0.7266 2.9152 2.9152 4.2709 4.2709 5.8704 5.8704 6.2532 6.2532 k = 0.0000 0.5515 0.2947 ( 18741 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7024 -18.7024 -18.6886 -18.6886 -7.5514 -7.5514 -7.5156 -7.5156 -6.2285 -6.2285 -6.2112 -6.2112 -6.0520 -6.0520 -5.9561 -5.9561 -2.5651 -2.5651 -2.4430 -2.4430 -1.0795 -1.0795 -0.9303 -0.9303 -0.9226 -0.9226 -0.7255 -0.7255 2.8901 2.8901 4.2780 4.2780 5.9561 5.9561 6.2598 6.2598 k = 0.0000 0.5577 0.2775 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.6884 -18.6884 -7.5524 -7.5524 -7.5152 -7.5152 -6.2303 -6.2303 -6.2116 -6.2116 -6.0524 -6.0524 -5.9536 -5.9536 -2.5605 -2.5605 -2.4353 -2.4353 -1.0885 -1.0885 -0.9349 -0.9349 -0.9276 -0.9276 -0.7246 -0.7246 2.8694 2.8694 4.2832 4.2832 6.0433 6.0433 6.2615 6.2615 k = 0.0000 0.5638 0.2604 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7028 -18.7028 -18.6882 -18.6882 -7.5532 -7.5532 -7.5149 -7.5149 -6.2316 -6.2316 -6.2120 -6.2120 -6.0527 -6.0527 -5.9516 -5.9516 -2.5568 -2.5568 -2.4293 -2.4293 -1.0955 -1.0955 -0.9394 -0.9394 -0.9308 -0.9308 -0.7239 -0.7239 2.8533 2.8533 4.2868 4.2868 6.1291 6.1291 6.2612 6.2612 k = 0.0000 0.5700 0.2432 ( 18757 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7029 -18.7029 -18.6880 -18.6880 -7.5538 -7.5538 -7.5147 -7.5147 -6.2326 -6.2326 -6.2122 -6.2122 -6.0529 -6.0529 -5.9501 -5.9501 -2.5542 -2.5542 -2.4248 -2.4248 -1.1007 -1.1007 -0.9430 -0.9430 -0.9328 -0.9328 -0.7234 -0.7234 2.8418 2.8418 4.2892 4.2892 6.2072 6.2072 6.2613 6.2613 k = 0.0000 0.5761 0.2260 ( 18751 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7029 -18.7029 -18.6880 -18.6880 -7.5542 -7.5542 -7.5146 -7.5146 -6.2333 -6.2333 -6.2123 -6.2123 -6.0530 -6.0530 -5.9493 -5.9493 -2.5527 -2.5527 -2.4221 -2.4221 -1.1038 -1.1038 -0.9453 -0.9453 -0.9339 -0.9339 -0.7231 -0.7231 2.8348 2.8348 4.2906 4.2906 6.2523 6.2523 6.2751 6.2751 k = 0.0000 0.5823 0.2089 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7030 -18.7030 -18.6879 -18.6879 -7.5543 -7.5543 -7.5145 -7.5145 -6.2335 -6.2335 -6.2123 -6.2123 -6.0531 -6.0531 -5.9490 -5.9490 -2.5521 -2.5521 -2.4212 -2.4212 -1.1048 -1.1048 -0.9461 -0.9461 -0.9342 -0.9342 -0.7229 -0.7229 2.8325 2.8325 4.2910 4.2910 6.2554 6.2554 6.2934 6.2934 k = 0.0000 0.5823 0.2089 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7030 -18.7030 -18.6879 -18.6879 -7.5543 -7.5543 -7.5145 -7.5145 -6.2335 -6.2335 -6.2123 -6.2123 -6.0531 -6.0531 -5.9490 -5.9490 -2.5521 -2.5521 -2.4212 -2.4212 -1.1048 -1.1048 -0.9461 -0.9461 -0.9342 -0.9342 -0.7229 -0.7229 2.8325 2.8325 4.2910 4.2910 6.2554 6.2554 6.2934 6.2934 k = 0.0185 0.5823 0.2089 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7029 -18.7029 -18.6879 -18.6879 -7.5543 -7.5543 -7.5146 -7.5146 -6.2337 -6.2337 -6.2119 -6.2119 -6.0533 -6.0533 -5.9492 -5.9492 -2.5528 -2.5528 -2.4222 -2.4222 -1.1044 -1.1044 -0.9456 -0.9456 -0.9327 -0.9327 -0.7222 -0.7222 2.8343 2.8343 4.2901 4.2901 6.2507 6.2507 6.2920 6.2920 k = 0.0370 0.5823 0.2089 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7029 -18.7029 -18.6880 -18.6880 -7.5542 -7.5542 -7.5147 -7.5147 -6.2344 -6.2344 -6.2107 -6.2107 -6.0539 -6.0539 -5.9501 -5.9501 -2.5549 -2.5549 -2.4253 -2.4253 -1.1030 -1.1030 -0.9441 -0.9441 -0.9280 -0.9280 -0.7199 -0.7199 2.8396 2.8396 4.2874 4.2874 6.2368 6.2368 6.2887 6.2887 k = 0.0556 0.5823 0.2089 ( 18768 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7028 -18.7028 -18.6880 -18.6880 -7.5541 -7.5541 -7.5148 -7.5148 -6.2353 -6.2353 -6.2088 -6.2088 -6.0550 -6.0550 -5.9515 -5.9515 -2.5584 -2.5584 -2.4303 -2.4303 -1.1007 -1.1007 -0.9418 -0.9418 -0.9202 -0.9202 -0.7161 -0.7161 2.8485 2.8485 4.2829 4.2829 6.2153 6.2153 6.2845 6.2845 k = 0.0741 0.5823 0.2089 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7027 -18.7027 -18.6881 -18.6881 -7.5540 -7.5540 -7.5150 -7.5150 -6.2364 -6.2364 -6.2065 -6.2065 -6.0564 -6.0564 -5.9534 -5.9534 -2.5631 -2.5631 -2.4372 -2.4372 -1.0973 -1.0973 -0.9387 -0.9387 -0.9097 -0.9097 -0.7108 -0.7108 2.8608 2.8608 4.2767 4.2767 6.1889 6.1889 6.2797 6.2797 k = 0.0926 0.5823 0.2089 ( 18784 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.6881 -18.6881 -7.5539 -7.5539 -7.5153 -7.5153 -6.2375 -6.2375 -6.2038 -6.2038 -6.0583 -6.0583 -5.9558 -5.9558 -2.5691 -2.5691 -2.4458 -2.4458 -1.0927 -1.0927 -0.9348 -0.9348 -0.8968 -0.8968 -0.7043 -0.7043 2.8767 2.8767 4.2689 4.2689 6.1596 6.1596 6.2746 6.2746 k = 0.1111 0.5823 0.2089 ( 18774 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7024 -18.7024 -18.6882 -18.6882 -7.5537 -7.5537 -7.5157 -7.5157 -6.2385 -6.2385 -6.2008 -6.2008 -6.0605 -6.0605 -5.9587 -5.9587 -2.5761 -2.5761 -2.4561 -2.4561 -1.0868 -1.0868 -0.9302 -0.9302 -0.8817 -0.8817 -0.6966 -0.6966 2.8959 2.8959 4.2596 4.2596 6.1293 6.1293 6.2693 6.2693 k = 0.1296 0.5823 0.2089 ( 18780 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7022 -18.7022 -18.6884 -18.6884 -7.5535 -7.5535 -7.5161 -7.5161 -6.2393 -6.2393 -6.1976 -6.1976 -6.0631 -6.0631 -5.9621 -5.9621 -2.5841 -2.5841 -2.4677 -2.4677 -1.0795 -1.0795 -0.9250 -0.9250 -0.8649 -0.8649 -0.6878 -0.6878 2.9184 2.9184 4.2488 4.2488 6.0991 6.0991 6.2641 6.2641 k = 0.1481 0.5823 0.2089 ( 18776 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7019 -18.7019 -18.6885 -18.6885 -7.5532 -7.5532 -7.5166 -7.5166 -6.2400 -6.2400 -6.1943 -6.1943 -6.0659 -6.0659 -5.9659 -5.9659 -2.5928 -2.5928 -2.4806 -2.4806 -1.0710 -1.0710 -0.9191 -0.9191 -0.8467 -0.8467 -0.6781 -0.6781 2.9442 2.9442 4.2367 4.2367 6.0696 6.0696 6.2590 6.2590 k = 0.1667 0.5823 0.2089 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7017 -18.7017 -18.6886 -18.6886 -7.5529 -7.5529 -7.5172 -7.5172 -6.2404 -6.2404 -6.1909 -6.1909 -6.0691 -6.0691 -5.9700 -5.9700 -2.6022 -2.6022 -2.4946 -2.4946 -1.0612 -1.0612 -0.9128 -0.9128 -0.8274 -0.8274 -0.6677 -0.6677 2.9732 2.9732 4.2234 4.2234 6.0416 6.0416 6.2539 6.2539 k = 0.1852 0.5823 0.2089 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7014 -18.7014 -18.6888 -18.6888 -7.5526 -7.5526 -7.5179 -7.5179 -6.2405 -6.2405 -6.1874 -6.1874 -6.0725 -6.0725 -5.9746 -5.9746 -2.6122 -2.6122 -2.5093 -2.5093 -1.0503 -1.0503 -0.9061 -0.9061 -0.8074 -0.8074 -0.6567 -0.6567 3.0051 3.0051 4.2090 4.2090 6.0152 6.0152 6.2480 6.2480 k = 0.2037 0.5823 0.2089 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7011 -18.7011 -18.6890 -18.6890 -7.5522 -7.5522 -7.5186 -7.5186 -6.2404 -6.2404 -6.1838 -6.1838 -6.0761 -6.0761 -5.9794 -5.9794 -2.6224 -2.6224 -2.5247 -2.5247 -1.0383 -1.0383 -0.8992 -0.8992 -0.7868 -0.7868 -0.6453 -0.6453 3.0400 3.0400 4.1937 4.1937 5.9910 5.9910 6.2408 6.2408 k = 0.2222 0.5823 0.2089 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7007 -18.7007 -18.6892 -18.6892 -7.5517 -7.5517 -7.5194 -7.5194 -6.2400 -6.2400 -6.1804 -6.1804 -6.0798 -6.0798 -5.9846 -5.9846 -2.6328 -2.6328 -2.5404 -2.5404 -1.0254 -1.0254 -0.8921 -0.8921 -0.7660 -0.7660 -0.6338 -0.6338 3.0775 3.0775 4.1774 4.1774 5.9690 5.9690 6.2313 6.2313 k = 0.2407 0.5823 0.2089 ( 18746 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7004 -18.7004 -18.6894 -18.6894 -7.5512 -7.5512 -7.5203 -7.5203 -6.2392 -6.2392 -6.1770 -6.1770 -6.0835 -6.0835 -5.9899 -5.9899 -2.6431 -2.6431 -2.5564 -2.5564 -1.0118 -1.0118 -0.8849 -0.8849 -0.7452 -0.7452 -0.6223 -0.6223 3.1176 3.1176 4.1603 4.1603 5.9495 5.9495 6.2190 6.2190 k = 0.2593 0.5823 0.2089 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7000 -18.7000 -18.6897 -18.6897 -7.5507 -7.5507 -7.5212 -7.5212 -6.2381 -6.2381 -6.1739 -6.1739 -6.0871 -6.0871 -5.9955 -5.9955 -2.6534 -2.6534 -2.5723 -2.5723 -0.9977 -0.9977 -0.8778 -0.8778 -0.7246 -0.7246 -0.6109 -0.6109 3.1600 3.1600 4.1423 4.1423 5.9327 5.9327 6.2040 6.2040 k = 0.2778 0.5823 0.2089 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6996 -18.6996 -18.6899 -18.6899 -7.5500 -7.5500 -7.5223 -7.5223 -6.2367 -6.2367 -6.1712 -6.1712 -6.0904 -6.0904 -6.0012 -6.0012 -2.6632 -2.6632 -2.5881 -2.5881 -0.9833 -0.9833 -0.8710 -0.8710 -0.7045 -0.7045 -0.5999 -0.5999 3.2045 3.2045 4.1235 4.1235 5.9186 5.9186 6.1866 6.1866 k = 0.2963 0.5823 0.2089 ( 18778 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6992 -18.6992 -18.6902 -18.6902 -7.5494 -7.5494 -7.5234 -7.5234 -6.2349 -6.2349 -6.1689 -6.1689 -6.0934 -6.0934 -6.0071 -6.0071 -2.6726 -2.6726 -2.6035 -2.6035 -0.9687 -0.9687 -0.8645 -0.8645 -0.6849 -0.6849 -0.5894 -0.5894 3.2509 3.2509 4.1038 4.1038 5.9074 5.9074 6.1673 6.1673 k = 0.3148 0.5823 0.2089 ( 18782 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6988 -18.6988 -18.6905 -18.6905 -7.5486 -7.5486 -7.5245 -7.5245 -6.2327 -6.2327 -6.1673 -6.1673 -6.0957 -6.0957 -6.0130 -6.0130 -2.6814 -2.6814 -2.6184 -2.6184 -0.9543 -0.9543 -0.8585 -0.8585 -0.6661 -0.6661 -0.5797 -0.5797 3.2987 3.2987 4.0831 4.0831 5.8991 5.8991 6.1468 6.1468 k = 0.3333 0.5823 0.2089 ( 18776 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6983 -18.6983 -18.6908 -18.6908 -7.5478 -7.5478 -7.5257 -7.5257 -6.2303 -6.2303 -6.1665 -6.1665 -6.0972 -6.0972 -6.0190 -6.0190 -2.6895 -2.6895 -2.6326 -2.6326 -0.9400 -0.9400 -0.8531 -0.8531 -0.6483 -0.6483 -0.5707 -0.5707 3.3478 3.3478 4.0612 4.0612 5.8937 5.8937 6.1256 6.1256 k = 0.3519 0.5823 0.2089 ( 18784 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6979 -18.6979 -18.6911 -18.6911 -7.5469 -7.5469 -7.5270 -7.5270 -6.2274 -6.2274 -6.1667 -6.1667 -6.0978 -6.0978 -6.0251 -6.0251 -2.6967 -2.6967 -2.6461 -2.6461 -0.9263 -0.9263 -0.8484 -0.8484 -0.6315 -0.6315 -0.5627 -0.5627 3.3977 3.3977 4.0380 4.0380 5.8914 5.8914 6.1043 6.1043 k = 0.3704 0.5823 0.2089 ( 18774 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6974 -18.6974 -18.6915 -18.6915 -7.5460 -7.5460 -7.5283 -7.5283 -6.2243 -6.2243 -6.1679 -6.1679 -6.0973 -6.0973 -6.0311 -6.0311 -2.7029 -2.7029 -2.6586 -2.6586 -0.9131 -0.9131 -0.8446 -0.8446 -0.6159 -0.6159 -0.5559 -0.5559 3.4480 3.4480 4.0133 4.0133 5.8920 5.8920 6.0834 6.0834 k = 0.3889 0.5823 0.2089 ( 18778 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6970 -18.6970 -18.6918 -18.6918 -7.5450 -7.5450 -7.5296 -7.5296 -6.2208 -6.2208 -6.1701 -6.1701 -6.0957 -6.0957 -6.0372 -6.0372 -2.7081 -2.7081 -2.6700 -2.6700 -0.9007 -0.9007 -0.8417 -0.8417 -0.6016 -0.6016 -0.5503 -0.5503 3.4985 3.4985 3.9868 3.9868 5.8954 5.8954 6.0632 6.0632 k = 0.4074 0.5823 0.2089 ( 18776 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6965 -18.6965 -18.6922 -18.6922 -7.5439 -7.5439 -7.5310 -7.5310 -6.2170 -6.2170 -6.1731 -6.1731 -6.0932 -6.0932 -6.0432 -6.0432 -2.7122 -2.7122 -2.6804 -2.6804 -0.8892 -0.8892 -0.8398 -0.8398 -0.5887 -0.5887 -0.5460 -0.5460 3.5487 3.5487 3.9584 3.9584 5.9016 5.9016 6.0439 6.0439 k = 0.4259 0.5823 0.2089 ( 18774 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6961 -18.6961 -18.6926 -18.6926 -7.5428 -7.5428 -7.5323 -7.5323 -6.2130 -6.2130 -6.1768 -6.1768 -6.0899 -6.0899 -6.0491 -6.0491 -2.7150 -2.7150 -2.6895 -2.6895 -0.8787 -0.8787 -0.8391 -0.8391 -0.5772 -0.5772 -0.5431 -0.5431 3.5981 3.5981 3.9277 3.9277 5.9102 5.9102 6.0258 6.0258 k = 0.4444 0.5823 0.2089 ( 18780 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6956 -18.6956 -18.6930 -18.6930 -7.5416 -7.5416 -7.5337 -7.5337 -6.2087 -6.2087 -6.1810 -6.1810 -6.0860 -6.0860 -6.0550 -6.0550 -2.7165 -2.7165 -2.6974 -2.6974 -0.8693 -0.8693 -0.8396 -0.8396 -0.5673 -0.5673 -0.5418 -0.5418 3.6463 3.6463 3.8947 3.8947 5.9209 5.9209 6.0087 6.0087 k = 0.4630 0.5823 0.2089 ( 18778 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6951 -18.6951 -18.6934 -18.6934 -7.5404 -7.5404 -7.5351 -7.5351 -6.2042 -6.2042 -6.1855 -6.1855 -6.0816 -6.0816 -6.0607 -6.0607 -2.7168 -2.7168 -2.7040 -2.7040 -0.8612 -0.8612 -0.8413 -0.8413 -0.5590 -0.5590 -0.5420 -0.5420 3.6931 3.6931 3.8592 3.8592 5.9334 5.9334 5.9924 5.9924 k = 0.4815 0.5823 0.2089 ( 18776 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6947 -18.6947 -18.6938 -18.6938 -7.5391 -7.5391 -7.5364 -7.5364 -6.1996 -6.1996 -6.1901 -6.1901 -6.0768 -6.0768 -6.0663 -6.0663 -2.7156 -2.7156 -2.7093 -2.7093 -0.8542 -0.8542 -0.8443 -0.8443 -0.5523 -0.5523 -0.5438 -0.5438 3.7380 3.7380 3.8212 3.8212 5.9471 5.9471 5.9767 5.9767 k = 0.5000 0.5823 0.2089 ( 18788 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5378 -7.5378 -7.5378 -7.5378 -6.1949 -6.1949 -6.1949 -6.1949 -6.0717 -6.0717 -6.0717 -6.0717 -2.7131 -2.7131 -2.7131 -2.7131 -0.8486 -0.8486 -0.8486 -0.8486 -0.5472 -0.5472 -0.5472 -0.5472 3.7808 3.7808 3.7808 3.7808 5.9616 5.9616 5.9616 5.9616 k = 0.5000 0.5823 0.2089 ( 18788 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5378 -7.5378 -7.5378 -7.5378 -6.1949 -6.1949 -6.1949 -6.1949 -6.0717 -6.0717 -6.0717 -6.0717 -2.7131 -2.7131 -2.7131 -2.7131 -0.8486 -0.8486 -0.8486 -0.8486 -0.5472 -0.5472 -0.5472 -0.5472 3.7808 3.7808 3.7808 3.7808 5.9616 5.9616 5.9616 5.9616 k = 0.5000 0.5885 0.1917 ( 18780 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5380 -7.5380 -7.5375 -7.5375 -6.1994 -6.1994 -6.1904 -6.1904 -6.0759 -6.0759 -6.0672 -6.0672 -2.7139 -2.7139 -2.7135 -2.7135 -0.8486 -0.8486 -0.8471 -0.8471 -0.5481 -0.5481 -0.5464 -0.5464 3.7826 3.7826 3.7830 3.7830 5.9333 5.9333 5.9354 5.9354 k = 0.5000 0.5946 0.1745 ( 18780 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5383 -7.5383 -7.5373 -7.5373 -6.2039 -6.2039 -6.1861 -6.1861 -6.0797 -6.0797 -6.0625 -6.0625 -2.7157 -2.7157 -2.7149 -2.7149 -0.8471 -0.8471 -0.8441 -0.8441 -0.5491 -0.5491 -0.5456 -0.5456 3.7883 3.7883 3.7892 3.7892 5.8677 5.8677 5.8712 5.8712 k = 0.5000 0.6008 0.1573 ( 18782 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5385 -7.5385 -7.5371 -7.5371 -6.2082 -6.2082 -6.1820 -6.1820 -6.0831 -6.0831 -6.0578 -6.0578 -2.7185 -2.7185 -2.7174 -2.7174 -0.8440 -0.8440 -0.8396 -0.8396 -0.5502 -0.5502 -0.5449 -0.5449 3.7981 3.7981 3.7993 3.7993 5.7863 5.7863 5.7907 5.7907 k = 0.5000 0.6069 0.1402 ( 18782 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5387 -7.5387 -7.5369 -7.5369 -6.2123 -6.2123 -6.1784 -6.1784 -6.0858 -6.0858 -6.0531 -6.0531 -2.7223 -2.7223 -2.7208 -2.7208 -0.8396 -0.8396 -0.8337 -0.8337 -0.5513 -0.5513 -0.5443 -0.5443 3.8117 3.8117 3.8133 3.8133 5.6989 5.6989 5.7040 5.7040 k = 0.5000 0.6131 0.1230 ( 18786 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5389 -7.5389 -7.5366 -7.5366 -6.2162 -6.2162 -6.1754 -6.1754 -6.0878 -6.0878 -6.0485 -6.0485 -2.7270 -2.7270 -2.7252 -2.7252 -0.8338 -0.8338 -0.8266 -0.8266 -0.5525 -0.5525 -0.5438 -0.5438 3.8292 3.8292 3.8312 3.8312 5.6097 5.6097 5.6152 5.6152 k = 0.5000 0.6193 0.1058 ( 18782 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5391 -7.5391 -7.5364 -7.5364 -6.2197 -6.2197 -6.1731 -6.1731 -6.0889 -6.0889 -6.0440 -6.0440 -2.7325 -2.7325 -2.7304 -2.7304 -0.8269 -0.8269 -0.8182 -0.8182 -0.5537 -0.5537 -0.5433 -0.5433 3.8505 3.8505 3.8528 3.8528 5.5208 5.5208 5.5264 5.5264 k = 0.5000 0.6254 0.0887 ( 18788 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6944 -18.6944 -18.6944 -18.6944 -7.5393 -7.5393 -7.5362 -7.5362 -6.2229 -6.2229 -6.1716 -6.1716 -6.0891 -6.0891 -6.0398 -6.0398 -2.7386 -2.7386 -2.7364 -2.7364 -0.8188 -0.8188 -0.8089 -0.8089 -0.5549 -0.5549 -0.5429 -0.5429 3.8753 3.8753 3.8780 3.8780 5.4332 5.4332 5.4388 5.4388 k = 0.5000 0.6316 0.0715 ( 18788 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6944 -18.6944 -18.6944 -18.6944 -7.5394 -7.5394 -7.5360 -7.5360 -6.2257 -6.2257 -6.1708 -6.1708 -6.0883 -6.0883 -6.0358 -6.0358 -2.7454 -2.7454 -2.7429 -2.7429 -0.8098 -0.8098 -0.7987 -0.7987 -0.5560 -0.5560 -0.5426 -0.5426 3.9036 3.9036 3.9066 3.9066 5.3477 5.3477 5.3533 5.3533 k = 0.5000 0.6377 0.0543 ( 18782 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6944 -18.6944 -18.6944 -18.6944 -7.5395 -7.5395 -7.5358 -7.5358 -6.2281 -6.2281 -6.1708 -6.1708 -6.0867 -6.0867 -6.0321 -6.0321 -2.7526 -2.7526 -2.7500 -2.7500 -0.8001 -0.8001 -0.7879 -0.7879 -0.5571 -0.5571 -0.5423 -0.5423 3.9352 3.9352 3.9384 3.9384 5.2650 5.2650 5.2703 5.2703 k = 0.5000 0.6439 0.0372 ( 18778 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6945 -18.6945 -18.6945 -18.6945 -7.5395 -7.5395 -7.5355 -7.5355 -6.2300 -6.2300 -6.1715 -6.1715 -6.0844 -6.0844 -6.0288 -6.0288 -2.7602 -2.7602 -2.7575 -2.7575 -0.7898 -0.7898 -0.7767 -0.7767 -0.5581 -0.5581 -0.5421 -0.5421 3.9697 3.9697 3.9732 3.9732 5.1854 5.1854 5.1905 5.1905 k = 0.5000 0.6500 0.0200 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6945 -18.6945 -18.6945 -18.6945 -7.5395 -7.5395 -7.5353 -7.5353 -6.2315 -6.2315 -6.1726 -6.1726 -6.0815 -6.0815 -6.0260 -6.0260 -2.7679 -2.7679 -2.7652 -2.7652 -0.7791 -0.7791 -0.7653 -0.7653 -0.5590 -0.5590 -0.5420 -0.5420 4.0070 4.0070 4.0107 4.0107 5.1094 5.1094 5.1142 5.1142 k = 0.5000 0.6500 0.0200 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6945 -18.6945 -18.6945 -18.6945 -7.5395 -7.5395 -7.5353 -7.5353 -6.2315 -6.2315 -6.1726 -6.1726 -6.0815 -6.0815 -6.0260 -6.0260 -2.7679 -2.7679 -2.7652 -2.7652 -0.7791 -0.7791 -0.7653 -0.7653 -0.5590 -0.5590 -0.5420 -0.5420 4.0070 4.0070 4.0107 4.0107 5.1094 5.1094 5.1142 5.1142 k = 0.5000 0.6444 0.0026 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6945 -18.6945 -18.6945 -18.6945 -7.5396 -7.5396 -7.5355 -7.5355 -6.2312 -6.2312 -6.1740 -6.1740 -6.0796 -6.0796 -6.0255 -6.0255 -2.7806 -2.7806 -2.7778 -2.7778 -0.7633 -0.7633 -0.7485 -0.7485 -0.5555 -0.5555 -0.5377 -0.5377 4.0397 4.0397 4.0437 4.0437 5.0427 5.0427 5.0472 5.0472 k = 0.5000 0.6388-0.0148 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6945 -18.6945 -18.6945 -18.6945 -7.5395 -7.5395 -7.5357 -7.5357 -6.2305 -6.2305 -6.1758 -6.1758 -6.0773 -6.0773 -6.0254 -6.0254 -2.7931 -2.7931 -2.7904 -2.7904 -0.7475 -0.7475 -0.7318 -0.7318 -0.5519 -0.5519 -0.5336 -0.5336 4.0740 4.0740 4.0782 4.0782 4.9801 4.9801 4.9841 4.9841 k = 0.5000 0.6331-0.0322 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6944 -18.6944 -18.6944 -18.6944 -7.5394 -7.5394 -7.5359 -7.5359 -6.2294 -6.2294 -6.1779 -6.1779 -6.0747 -6.0747 -6.0256 -6.0256 -2.8052 -2.8052 -2.8026 -2.8026 -0.7319 -0.7319 -0.7157 -0.7157 -0.5482 -0.5482 -0.5297 -0.5297 4.1093 4.1093 4.1136 4.1136 4.9217 4.9217 4.9252 4.9252 k = 0.5000 0.6275-0.0496 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6944 -18.6944 -18.6944 -18.6944 -7.5393 -7.5393 -7.5361 -7.5361 -6.2279 -6.2279 -6.1804 -6.1804 -6.0717 -6.0717 -6.0263 -6.0263 -2.8168 -2.8168 -2.8143 -2.8143 -0.7169 -0.7169 -0.7006 -0.7006 -0.5443 -0.5443 -0.5260 -0.5260 4.1452 4.1452 4.1497 4.1497 4.8678 4.8678 4.8707 4.8707 k = 0.5000 0.6218-0.0670 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6944 -18.6944 -18.6944 -18.6944 -7.5392 -7.5392 -7.5362 -7.5362 -6.2261 -6.2261 -6.1831 -6.1831 -6.0685 -6.0685 -6.0274 -6.0274 -2.8274 -2.8274 -2.8252 -2.8252 -0.7029 -0.7029 -0.6868 -0.6868 -0.5403 -0.5403 -0.5225 -0.5225 4.1812 4.1812 4.1856 4.1856 4.8183 4.8183 4.8207 4.8207 k = 0.5000 0.6162-0.0844 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5390 -7.5390 -7.5364 -7.5364 -6.2239 -6.2239 -6.1861 -6.1861 -6.0651 -6.0651 -6.0288 -6.0288 -2.8371 -2.8371 -2.8351 -2.8351 -0.6901 -0.6901 -0.6749 -0.6749 -0.5362 -0.5362 -0.5195 -0.5195 4.2164 4.2164 4.2207 4.2207 4.7734 4.7734 4.7753 4.7753 k = 0.5000 0.6105-0.1018 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5388 -7.5388 -7.5366 -7.5366 -6.2215 -6.2215 -6.1892 -6.1892 -6.0616 -6.0616 -6.0306 -6.0306 -2.8455 -2.8455 -2.8438 -2.8438 -0.6786 -0.6786 -0.6648 -0.6648 -0.5320 -0.5320 -0.5169 -0.5169 4.2502 4.2502 4.2542 4.2542 4.7334 4.7334 4.7346 4.7346 k = 0.5000 0.6049-0.1192 ( 18756 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5386 -7.5386 -7.5368 -7.5368 -6.2188 -6.2188 -6.1925 -6.1925 -6.0580 -6.0580 -6.0327 -6.0327 -2.8526 -2.8526 -2.8512 -2.8512 -0.6688 -0.6688 -0.6569 -0.6569 -0.5278 -0.5278 -0.5149 -0.5149 4.2815 4.2815 4.2851 4.2851 4.6983 4.6983 4.6991 4.6991 k = 0.5000 0.5992-0.1367 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5384 -7.5384 -7.5370 -7.5370 -6.2159 -6.2159 -6.1959 -6.1959 -6.0544 -6.0544 -6.0351 -6.0351 -2.8582 -2.8582 -2.8571 -2.8571 -0.6606 -0.6606 -0.6513 -0.6513 -0.5238 -0.5238 -0.5137 -0.5137 4.3091 4.3091 4.3122 4.3122 4.6689 4.6689 4.6692 4.6693 k = 0.5000 0.5936-0.1541 ( 18736 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5381 -7.5381 -7.5372 -7.5372 -6.2128 -6.2128 -6.1993 -6.1993 -6.0508 -6.0508 -6.0378 -6.0378 -2.8622 -2.8622 -2.8614 -2.8614 -0.6543 -0.6543 -0.6478 -0.6478 -0.5202 -0.5202 -0.5132 -0.5132 4.3314 4.3314 4.3337 4.3337 4.6460 4.6460 4.6461 4.6461 k = 0.5000 0.5879-0.1715 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5379 -7.5379 -7.5374 -7.5374 -6.2095 -6.2095 -6.2028 -6.2028 -6.0473 -6.0473 -6.0408 -6.0408 -2.8645 -2.8645 -2.8641 -2.8641 -0.6497 -0.6497 -0.6464 -0.6464 -0.5173 -0.5173 -0.5137 -0.5137 4.3464 4.3464 4.3476 4.3476 4.6312 4.6312 4.6312 4.6312 k = 0.5000 0.5823-0.1889 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5377 -7.5377 -7.5377 -7.5377 -6.2062 -6.2062 -6.2062 -6.2062 -6.0440 -6.0440 -6.0440 -6.0440 -2.8652 -2.8652 -2.8652 -2.8652 -0.6471 -0.6471 -0.6471 -0.6471 -0.5150 -0.5150 -0.5150 -0.5150 4.3521 4.3521 4.3521 4.3521 4.6260 4.6260 4.6260 4.6260 k = 0.5000 0.5823-0.1889 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6943 -18.6943 -18.6943 -18.6943 -7.5377 -7.5377 -7.5377 -7.5377 -6.2062 -6.2062 -6.2062 -6.2062 -6.0440 -6.0440 -6.0440 -6.0440 -2.8652 -2.8652 -2.8652 -2.8652 -0.6471 -0.6471 -0.6471 -0.6471 -0.5150 -0.5150 -0.5150 -0.5150 4.3521 4.3521 4.3521 4.3521 4.6260 4.6260 4.6260 4.6260 k = 0.4815 0.5823-0.1889 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6944 -18.6944 -18.6942 -18.6942 -7.5384 -7.5384 -7.5368 -7.5368 -6.2085 -6.2085 -6.2038 -6.2038 -6.0472 -6.0472 -6.0407 -6.0407 -2.8680 -2.8680 -2.8611 -2.8611 -0.6507 -0.6507 -0.6447 -0.6447 -0.5166 -0.5166 -0.5152 -0.5152 4.3397 4.3397 4.3575 4.3575 4.6106 4.6106 4.6457 4.6457 k = 0.4630 0.5823-0.1889 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6945 -18.6945 -18.6941 -18.6941 -7.5391 -7.5391 -7.5359 -7.5359 -6.2106 -6.2106 -6.2013 -6.2013 -6.0504 -6.0504 -6.0375 -6.0375 -2.8694 -2.8694 -2.8556 -2.8556 -0.6557 -0.6557 -0.6435 -0.6435 -0.5199 -0.5199 -0.5169 -0.5169 4.3213 4.3213 4.3553 4.3553 4.5988 4.5988 4.6702 4.6702 k = 0.4444 0.5823-0.1889 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6946 -18.6946 -18.6940 -18.6940 -7.5398 -7.5398 -7.5350 -7.5350 -6.2126 -6.2126 -6.1987 -6.1987 -6.0534 -6.0534 -6.0343 -6.0343 -2.8695 -2.8695 -2.8489 -2.8489 -0.6618 -0.6618 -0.6436 -0.6436 -0.5247 -0.5247 -0.5204 -0.5204 4.2979 4.2979 4.3455 4.3455 4.5902 4.5902 4.6998 4.6998 k = 0.4259 0.5823-0.1889 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6948 -18.6948 -18.6939 -18.6939 -7.5403 -7.5403 -7.5340 -7.5340 -6.2144 -6.2144 -6.1960 -6.1960 -6.0564 -6.0564 -6.0311 -6.0311 -2.8682 -2.8682 -2.8409 -2.8409 -0.6692 -0.6692 -0.6449 -0.6449 -0.5312 -0.5312 -0.5254 -0.5254 4.2704 4.2704 4.3287 4.3287 4.5847 4.5847 4.7344 4.7344 k = 0.4074 0.5823-0.1889 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6949 -18.6949 -18.6938 -18.6938 -7.5408 -7.5408 -7.5330 -7.5330 -6.2161 -6.2161 -6.1933 -6.1933 -6.0593 -6.0593 -6.0280 -6.0280 -2.8657 -2.8657 -2.8317 -2.8317 -0.6777 -0.6777 -0.6473 -0.6473 -0.5393 -0.5393 -0.5319 -0.5319 4.2396 4.2396 4.3058 4.3058 4.5822 4.5822 4.7737 4.7737 k = 0.3889 0.5823-0.1889 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6951 -18.6951 -18.6937 -18.6937 -7.5412 -7.5412 -7.5319 -7.5319 -6.2175 -6.2175 -6.1907 -6.1907 -6.0619 -6.0619 -6.0251 -6.0251 -2.8619 -2.8619 -2.8214 -2.8214 -0.6872 -0.6872 -0.6509 -0.6509 -0.5488 -0.5488 -0.5398 -0.5398 4.2062 4.2062 4.2780 4.2780 4.5831 4.5831 4.8173 4.8173 k = 0.3704 0.5823-0.1889 ( 18744 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6952 -18.6952 -18.6937 -18.6937 -7.5415 -7.5415 -7.5308 -7.5308 -6.2188 -6.2188 -6.1881 -6.1881 -6.0643 -6.0643 -6.0222 -6.0222 -2.8570 -2.8570 -2.8101 -2.8101 -0.6977 -0.6977 -0.6554 -0.6554 -0.5596 -0.5596 -0.5490 -0.5490 4.1708 4.1708 4.2463 4.2463 4.5876 4.5876 4.8649 4.8649 k = 0.3519 0.5823-0.1889 ( 18746 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6954 -18.6954 -18.6936 -18.6936 -7.5418 -7.5418 -7.5297 -7.5297 -6.2199 -6.2199 -6.1856 -6.1856 -6.0664 -6.0664 -6.0194 -6.0194 -2.8509 -2.8509 -2.7979 -2.7979 -0.7090 -0.7090 -0.6609 -0.6609 -0.5717 -0.5717 -0.5594 -0.5594 4.1339 4.1339 4.2116 4.2116 4.5960 4.5960 4.9163 4.9163 k = 0.3333 0.5823-0.1889 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6955 -18.6955 -18.6936 -18.6936 -7.5420 -7.5420 -7.5286 -7.5286 -6.2208 -6.2208 -6.1832 -6.1832 -6.0682 -6.0682 -6.0168 -6.0168 -2.8439 -2.8439 -2.7848 -2.7848 -0.7211 -0.7211 -0.6672 -0.6672 -0.5849 -0.5849 -0.5708 -0.5708 4.0962 4.0962 4.1751 4.1751 4.6084 4.6084 4.9711 4.9711 k = 0.3148 0.5823-0.1889 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6957 -18.6957 -18.6936 -18.6936 -7.5422 -7.5422 -7.5275 -7.5275 -6.2215 -6.2215 -6.1811 -6.1811 -6.0697 -6.0697 -6.0144 -6.0144 -2.8360 -2.8360 -2.7711 -2.7711 -0.7337 -0.7337 -0.6742 -0.6742 -0.5990 -0.5990 -0.5831 -0.5831 4.0582 4.0582 4.1374 4.1374 4.6250 4.6250 5.0290 5.0290 k = 0.2963 0.5823-0.1889 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6958 -18.6958 -18.6935 -18.6935 -7.5423 -7.5423 -7.5264 -7.5264 -6.2220 -6.2220 -6.1793 -6.1793 -6.0707 -6.0707 -6.0121 -6.0121 -2.8273 -2.8273 -2.7568 -2.7568 -0.7468 -0.7468 -0.6819 -0.6819 -0.6140 -0.6140 -0.5961 -0.5961 4.0204 4.0204 4.0993 4.0993 4.6457 4.6457 5.0899 5.0899 k = 0.2778 0.5823-0.1889 ( 18738 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6960 -18.6960 -18.6935 -18.6935 -7.5423 -7.5423 -7.5254 -7.5254 -6.2224 -6.2224 -6.1777 -6.1777 -6.0713 -6.0713 -6.0100 -6.0100 -2.8179 -2.8179 -2.7422 -2.7422 -0.7600 -0.7600 -0.6901 -0.6901 -0.6295 -0.6295 -0.6096 -0.6096 3.9832 3.9832 4.0614 4.0614 4.6705 4.6705 5.1535 5.1535 k = 0.2593 0.5823-0.1889 ( 18742 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6962 -18.6962 -18.6935 -18.6935 -7.5423 -7.5423 -7.5243 -7.5243 -6.2225 -6.2225 -6.1765 -6.1765 -6.0715 -6.0715 -6.0081 -6.0081 -2.8080 -2.8080 -2.7272 -2.7272 -0.7734 -0.7734 -0.6987 -0.6987 -0.6456 -0.6456 -0.6235 -0.6235 3.9471 3.9471 4.0242 4.0242 4.6993 4.6993 5.2194 5.2194 k = 0.2407 0.5823-0.1889 ( 18740 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6963 -18.6963 -18.6935 -18.6935 -7.5423 -7.5423 -7.5233 -7.5233 -6.2225 -6.2225 -6.1757 -6.1757 -6.0712 -6.0712 -6.0063 -6.0063 -2.7978 -2.7978 -2.7123 -2.7123 -0.7866 -0.7866 -0.7077 -0.7077 -0.6618 -0.6618 -0.6375 -0.6375 3.9124 3.9124 3.9882 3.9882 4.7319 4.7319 5.2874 5.2874 k = 0.2222 0.5823-0.1889 ( 18736 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6965 -18.6965 -18.6935 -18.6935 -7.5422 -7.5422 -7.5224 -7.5224 -6.2223 -6.2223 -6.1752 -6.1752 -6.0704 -6.0704 -6.0048 -6.0048 -2.7873 -2.7873 -2.6974 -2.6974 -0.7995 -0.7995 -0.7169 -0.7169 -0.6780 -0.6780 -0.6516 -0.6516 3.8794 3.8794 3.9537 3.9537 4.7681 4.7681 5.3570 5.3570 k = 0.2037 0.5823-0.1889 ( 18734 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6966 -18.6966 -18.6935 -18.6935 -7.5422 -7.5422 -7.5215 -7.5215 -6.2220 -6.2220 -6.1751 -6.1751 -6.0693 -6.0693 -6.0035 -6.0035 -2.7768 -2.7768 -2.6828 -2.6828 -0.8119 -0.8119 -0.7264 -0.7264 -0.6938 -0.6938 -0.6653 -0.6653 3.8483 3.8483 3.9210 3.9210 4.8077 4.8077 5.4280 5.4280 k = 0.1852 0.5823-0.1889 ( 18740 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6967 -18.6967 -18.6935 -18.6935 -7.5421 -7.5421 -7.5207 -7.5207 -6.2216 -6.2216 -6.1753 -6.1753 -6.0678 -6.0678 -6.0024 -6.0024 -2.7665 -2.7665 -2.6686 -2.6686 -0.8236 -0.8236 -0.7363 -0.7363 -0.7088 -0.7088 -0.6787 -0.6787 3.8194 3.8194 3.8905 3.8905 4.8503 4.8503 5.4996 5.4996 k = 0.1667 0.5823-0.1889 ( 18736 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6968 -18.6968 -18.6935 -18.6935 -7.5419 -7.5419 -7.5199 -7.5199 -6.2210 -6.2210 -6.1758 -6.1758 -6.0661 -6.0661 -6.0015 -6.0015 -2.7564 -2.7564 -2.6551 -2.6551 -0.8345 -0.8345 -0.7468 -0.7468 -0.7224 -0.7224 -0.6916 -0.6916 3.7929 3.7929 3.8622 3.8622 4.8955 4.8955 5.5713 5.5713 k = 0.1481 0.5823-0.1889 ( 18746 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6970 -18.6970 -18.6935 -18.6935 -7.5418 -7.5418 -7.5192 -7.5192 -6.2204 -6.2204 -6.1765 -6.1765 -6.0642 -6.0642 -6.0008 -6.0008 -2.7468 -2.7468 -2.6424 -2.6424 -0.8443 -0.8443 -0.7581 -0.7581 -0.7340 -0.7340 -0.7037 -0.7037 3.7688 3.7688 3.8366 3.8366 4.9427 4.9427 5.6421 5.6421 k = 0.1296 0.5823-0.1889 ( 18742 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6971 -18.6971 -18.6935 -18.6935 -7.5417 -7.5417 -7.5186 -7.5186 -6.2196 -6.2196 -6.1773 -6.1773 -6.0622 -6.0622 -6.0003 -6.0003 -2.7379 -2.7379 -2.6307 -2.6307 -0.8531 -0.8531 -0.7700 -0.7700 -0.7434 -0.7434 -0.7149 -0.7149 3.7473 3.7473 3.8136 3.8136 4.9912 4.9912 5.7111 5.7111 k = 0.1111 0.5823-0.1889 ( 18748 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6971 -18.6971 -18.6935 -18.6935 -7.5416 -7.5416 -7.5181 -7.5181 -6.2189 -6.2189 -6.1783 -6.1783 -6.0602 -6.0602 -5.9999 -5.9999 -2.7298 -2.7298 -2.6202 -2.6202 -0.8605 -0.8605 -0.7819 -0.7819 -0.7511 -0.7511 -0.7251 -0.7251 3.7285 3.7285 3.7934 3.7934 5.0400 5.0400 5.7767 5.7767 k = 0.0926 0.5823-0.1889 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6972 -18.6972 -18.6935 -18.6935 -7.5415 -7.5415 -7.5176 -7.5176 -6.2181 -6.2181 -6.1792 -6.1792 -6.0584 -6.0584 -5.9997 -5.9997 -2.7226 -2.7226 -2.6110 -2.6110 -0.8667 -0.8667 -0.7931 -0.7931 -0.7571 -0.7571 -0.7341 -0.7341 3.7125 3.7125 3.7761 3.7761 5.0877 5.0877 5.8372 5.8372 k = 0.0741 0.5823-0.1889 ( 18768 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6973 -18.6973 -18.6935 -18.6935 -7.5414 -7.5414 -7.5172 -7.5172 -6.2175 -6.2175 -6.1801 -6.1801 -6.0567 -6.0567 -5.9996 -5.9996 -2.7165 -2.7165 -2.6033 -2.6033 -0.8716 -0.8716 -0.8031 -0.8031 -0.7618 -0.7618 -0.7418 -0.7418 3.6993 3.6993 3.7619 3.7619 5.1326 5.1326 5.8905 5.8905 k = 0.0556 0.5823-0.1889 ( 18784 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6973 -18.6973 -18.6935 -18.6935 -7.5414 -7.5414 -7.5169 -7.5169 -6.2168 -6.2168 -6.1809 -6.1809 -6.0553 -6.0553 -5.9995 -5.9995 -2.7117 -2.7117 -2.5972 -2.5972 -0.8751 -0.8751 -0.8114 -0.8114 -0.7653 -0.7653 -0.7481 -0.7481 3.6890 3.6890 3.7508 3.7508 5.1723 5.1723 5.9344 5.9344 k = 0.0370 0.5823-0.1889 ( 18778 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6974 -18.6974 -18.6935 -18.6935 -7.5413 -7.5413 -7.5167 -7.5167 -6.2164 -6.2164 -6.1816 -6.1816 -6.0542 -6.0542 -5.9995 -5.9995 -2.7081 -2.7081 -2.5927 -2.5927 -0.8776 -0.8776 -0.8177 -0.8177 -0.7676 -0.7676 -0.7528 -0.7528 3.6816 3.6816 3.7428 3.7428 5.2041 5.2041 5.9667 5.9667 k = 0.0185 0.5823-0.1889 ( 18780 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6974 -18.6974 -18.6935 -18.6935 -7.5413 -7.5413 -7.5166 -7.5166 -6.2161 -6.2161 -6.1820 -6.1820 -6.0535 -6.0535 -5.9995 -5.9995 -2.7060 -2.7060 -2.5900 -2.5900 -0.8789 -0.8789 -0.8216 -0.8216 -0.7689 -0.7689 -0.7558 -0.7558 3.6772 3.6772 3.7380 3.7380 5.2248 5.2248 5.9862 5.9862 k = 0.0000 0.5823-0.1889 ( 18784 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6974 -18.6974 -18.6935 -18.6935 -7.5413 -7.5413 -7.5165 -7.5165 -6.2160 -6.2160 -6.1821 -6.1821 -6.0533 -6.0533 -5.9995 -5.9995 -2.7052 -2.7052 -2.5891 -2.5891 -0.8794 -0.8794 -0.8229 -0.8229 -0.7693 -0.7693 -0.7568 -0.7568 3.6757 3.6757 3.7364 3.7364 5.2320 5.2320 5.9927 5.9927 k = 0.0000 0.5823-0.1889 ( 18784 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6974 -18.6974 -18.6935 -18.6935 -7.5413 -7.5413 -7.5165 -7.5165 -6.2160 -6.2160 -6.1821 -6.1821 -6.0533 -6.0533 -5.9995 -5.9995 -2.7052 -2.7052 -2.5891 -2.5891 -0.8794 -0.8794 -0.8229 -0.8229 -0.7693 -0.7693 -0.7568 -0.7568 3.6757 3.6757 3.7364 3.7364 5.2320 5.2320 5.9927 5.9927 k = 0.0000 0.5879-0.1715 ( 18774 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6974 -18.6974 -18.6935 -18.6935 -7.5412 -7.5412 -7.5166 -7.5166 -6.2160 -6.2160 -6.1823 -6.1823 -6.0532 -6.0532 -5.9994 -5.9994 -2.7044 -2.7044 -2.5884 -2.5884 -0.8797 -0.8797 -0.8247 -0.8247 -0.7690 -0.7690 -0.7575 -0.7575 3.6418 3.6418 3.7696 3.7696 5.2330 5.2330 5.9951 5.9951 k = 0.0000 0.5936-0.1541 ( 18767 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6975 -18.6975 -18.6934 -18.6934 -7.5412 -7.5412 -7.5167 -7.5167 -6.2160 -6.2160 -6.1829 -6.1829 -6.0530 -6.0530 -5.9989 -5.9989 -2.7017 -2.7017 -2.5864 -2.5864 -0.8806 -0.8806 -0.8298 -0.8298 -0.7680 -0.7680 -0.7597 -0.7597 3.5887 3.5887 3.8206 3.8206 5.2362 5.2362 6.0023 6.0023 k = 0.0000 0.5992-0.1367 ( 18779 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6977 -18.6977 -18.6933 -18.6933 -7.5411 -7.5411 -7.5170 -7.5170 -6.2161 -6.2161 -6.1838 -6.1838 -6.0526 -6.0526 -5.9982 -5.9982 -2.6974 -2.6974 -2.5830 -2.5830 -0.8820 -0.8820 -0.8382 -0.8382 -0.7667 -0.7667 -0.7631 -0.7631 3.5335 3.5335 3.8721 3.8721 5.2419 5.2419 6.0137 6.0137 k = 0.0000 0.6049-0.1192 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6979 -18.6979 -18.6931 -18.6931 -7.5411 -7.5411 -7.5172 -7.5172 -6.2162 -6.2162 -6.1851 -6.1851 -6.0522 -6.0522 -5.9971 -5.9971 -2.6916 -2.6916 -2.5783 -2.5783 -0.8840 -0.8840 -0.8493 -0.8493 -0.7696 -0.7696 -0.7634 -0.7634 3.4785 3.4785 3.9218 3.9218 5.2508 5.2508 6.0289 6.0289 k = 0.0000 0.6105-0.1018 ( 18759 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6981 -18.6981 -18.6929 -18.6929 -7.5410 -7.5410 -7.5176 -7.5176 -6.2163 -6.2163 -6.1866 -6.1866 -6.0516 -6.0516 -5.9957 -5.9957 -2.6842 -2.6842 -2.5725 -2.5725 -0.8865 -0.8865 -0.8627 -0.8627 -0.7766 -0.7766 -0.7608 -0.7608 3.4244 3.4244 3.9689 3.9689 5.2636 5.2636 6.0469 6.0469 k = 0.0000 0.6162-0.0844 ( 18757 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6984 -18.6984 -18.6927 -18.6927 -7.5409 -7.5409 -7.5180 -7.5180 -6.2164 -6.2164 -6.1885 -6.1885 -6.0510 -6.0510 -5.9941 -5.9941 -2.6756 -2.6756 -2.5657 -2.5657 -0.8902 -0.8902 -0.8771 -0.8771 -0.7854 -0.7854 -0.7577 -0.7577 3.3717 3.3717 4.0126 4.0126 5.2811 5.2811 6.0670 6.0670 k = 0.0000 0.6218-0.0670 ( 18748 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6987 -18.6987 -18.6924 -18.6924 -7.5408 -7.5408 -7.5184 -7.5184 -6.2165 -6.2165 -6.1905 -6.1905 -6.0504 -6.0504 -5.9923 -5.9923 -2.6659 -2.6659 -2.5578 -2.5578 -0.9001 -0.9001 -0.8873 -0.8873 -0.7957 -0.7957 -0.7541 -0.7541 3.3209 3.3209 4.0526 4.0526 5.3039 5.3039 6.0882 6.0882 k = 0.0000 0.6275-0.0496 ( 18744 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6990 -18.6990 -18.6922 -18.6922 -7.5408 -7.5408 -7.5187 -7.5187 -6.2165 -6.2165 -6.1927 -6.1927 -6.0498 -6.0498 -5.9902 -5.9902 -2.6555 -2.6555 -2.5492 -2.5492 -0.9172 -0.9172 -0.8915 -0.8915 -0.8074 -0.8074 -0.7503 -0.7503 3.2723 3.2723 4.0884 4.0884 5.3328 5.3328 6.1096 6.1096 k = 0.0000 0.6331-0.0322 ( 18736 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6993 -18.6993 -18.6919 -18.6919 -7.5408 -7.5408 -7.5190 -7.5190 -6.2165 -6.2165 -6.1950 -6.1950 -6.0492 -6.0492 -5.9879 -5.9879 -2.6445 -2.6445 -2.5400 -2.5400 -0.9363 -0.9363 -0.8945 -0.8945 -0.8202 -0.8202 -0.7463 -0.7463 3.2261 3.2261 4.1199 4.1199 5.3682 5.3682 6.1304 6.1304 k = 0.0000 0.6388-0.0148 ( 18747 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6996 -18.6996 -18.6917 -18.6917 -7.5410 -7.5410 -7.5192 -7.5192 -6.2165 -6.2165 -6.1973 -6.1973 -6.0487 -6.0487 -5.9854 -5.9854 -2.6333 -2.6333 -2.5304 -2.5304 -0.9559 -0.9559 -0.8971 -0.8971 -0.8337 -0.8337 -0.7422 -0.7422 3.1826 3.1826 4.1473 4.1473 5.4101 5.4101 6.1498 6.1498 k = 0.0000 0.6444 0.0026 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7000 -18.7000 -18.6914 -18.6914 -7.5412 -7.5412 -7.5192 -7.5192 -6.2164 -6.2164 -6.1996 -6.1996 -6.0483 -6.0483 -5.9828 -5.9828 -2.6223 -2.6223 -2.5205 -2.5205 -0.9755 -0.9755 -0.8994 -0.8994 -0.8477 -0.8477 -0.7379 -0.7379 3.1421 3.1421 4.1708 4.1708 5.4585 5.4585 6.1669 6.1669 k = 0.0000 0.6500 0.0200 ( 18741 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7003 -18.7003 -18.6911 -18.6911 -7.5416 -7.5416 -7.5190 -7.5190 -6.2163 -6.2163 -6.2018 -6.2018 -6.0480 -6.0480 -5.9800 -5.9800 -2.6119 -2.6119 -2.5107 -2.5107 -0.9945 -0.9945 -0.9015 -0.9015 -0.8616 -0.8616 -0.7336 -0.7336 3.1048 3.1048 4.1908 4.1908 5.5132 5.5132 6.1809 6.1809 k = 0.5000 0.5146 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6945 -18.6945 -18.6945 -18.6945 -7.5395 -7.5395 -7.5353 -7.5353 -6.2315 -6.2315 -6.1726 -6.1726 -6.0815 -6.0815 -6.0260 -6.0260 -2.7679 -2.7679 -2.7652 -2.7652 -0.7791 -0.7791 -0.7653 -0.7653 -0.5590 -0.5590 -0.5420 -0.5420 4.0070 4.0070 4.0107 4.0107 5.1094 5.1094 5.1142 5.1142 k = 0.5000 0.4962 0.3977 ( 18774 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6947 -18.6947 -18.6947 -18.6947 -7.5394 -7.5394 -7.5345 -7.5345 -6.2332 -6.2332 -6.1726 -6.1726 -6.0793 -6.0793 -6.0229 -6.0229 -2.7602 -2.7602 -2.7574 -2.7574 -0.7865 -0.7865 -0.7734 -0.7734 -0.5663 -0.5663 -0.5492 -0.5492 4.0179 4.0179 4.0214 4.0214 5.1020 5.1020 5.1069 5.1069 k = 0.5000 0.4778 0.3977 ( 18768 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6949 -18.6949 -18.6949 -18.6949 -7.5391 -7.5391 -7.5336 -7.5336 -6.2347 -6.2347 -6.1727 -6.1727 -6.0766 -6.0766 -6.0197 -6.0197 -2.7515 -2.7515 -2.7488 -2.7488 -0.7945 -0.7945 -0.7821 -0.7821 -0.5750 -0.5750 -0.5578 -0.5578 4.0285 4.0285 4.0318 4.0318 5.0996 5.0996 5.1045 5.1045 k = 0.5000 0.4594 0.3977 ( 18776 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6951 -18.6951 -18.6951 -18.6951 -7.5386 -7.5386 -7.5326 -7.5326 -6.2357 -6.2357 -6.1727 -6.1727 -6.0736 -6.0736 -6.0166 -6.0166 -2.7421 -2.7421 -2.7393 -2.7393 -0.8030 -0.8030 -0.7913 -0.7913 -0.5849 -0.5849 -0.5677 -0.5677 4.0388 4.0388 4.0420 4.0420 5.1024 5.1024 5.1073 5.1073 k = 0.5000 0.4411 0.3977 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6954 -18.6954 -18.6954 -18.6954 -7.5379 -7.5379 -7.5315 -7.5315 -6.2364 -6.2364 -6.1729 -6.1729 -6.0701 -6.0701 -6.0134 -6.0134 -2.7318 -2.7318 -2.7290 -2.7290 -0.8122 -0.8122 -0.8014 -0.8014 -0.5957 -0.5957 -0.5787 -0.5787 4.0486 4.0486 4.0516 4.0516 5.1104 5.1104 5.1153 5.1153 k = 0.5000 0.4227 0.3977 ( 18756 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6957 -18.6957 -18.6957 -18.6957 -7.5372 -7.5372 -7.5303 -7.5303 -6.2368 -6.2368 -6.1733 -6.1733 -6.0661 -6.0661 -6.0100 -6.0100 -2.7208 -2.7208 -2.7181 -2.7181 -0.8222 -0.8222 -0.8123 -0.8123 -0.6072 -0.6072 -0.5904 -0.5904 4.0578 4.0578 4.0607 4.0607 5.1237 5.1237 5.1286 5.1286 k = 0.5000 0.4043 0.3977 ( 18746 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6960 -18.6960 -18.6960 -18.6960 -7.5363 -7.5363 -7.5291 -7.5291 -6.2369 -6.2369 -6.1738 -6.1738 -6.0617 -6.0617 -6.0066 -6.0066 -2.7092 -2.7092 -2.7065 -2.7065 -0.8331 -0.8331 -0.8241 -0.8241 -0.6191 -0.6191 -0.6027 -0.6027 4.0665 4.0665 4.0693 4.0693 5.1424 5.1424 5.1473 5.1473 k = 0.5000 0.3859 0.3977 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6964 -18.6964 -18.6964 -18.6964 -7.5354 -7.5354 -7.5278 -7.5278 -6.2368 -6.2368 -6.1745 -6.1745 -6.0567 -6.0567 -6.0031 -6.0031 -2.6971 -2.6971 -2.6944 -2.6944 -0.8450 -0.8450 -0.8371 -0.8371 -0.6309 -0.6309 -0.6152 -0.6152 4.0745 4.0745 4.0773 4.0773 5.1664 5.1664 5.1712 5.1712 k = 0.5000 0.3675 0.3977 ( 18744 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6968 -18.6968 -18.6968 -18.6968 -7.5343 -7.5343 -7.5265 -7.5265 -6.2364 -6.2364 -6.1755 -6.1755 -6.0512 -6.0512 -5.9994 -5.9994 -2.6845 -2.6845 -2.6819 -2.6819 -0.8579 -0.8579 -0.8512 -0.8512 -0.6426 -0.6426 -0.6277 -0.6277 4.0821 4.0821 4.0848 4.0848 5.1956 5.1956 5.2004 5.2004 k = 0.5000 0.3492 0.3977 ( 18748 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6971 -18.6971 -18.6971 -18.6971 -7.5332 -7.5332 -7.5253 -7.5253 -6.2358 -6.2358 -6.1767 -6.1767 -6.0452 -6.0452 -5.9955 -5.9955 -2.6716 -2.6716 -2.6691 -2.6691 -0.8720 -0.8720 -0.8666 -0.8666 -0.6538 -0.6538 -0.6399 -0.6399 4.0892 4.0892 4.0919 4.0919 5.2298 5.2298 5.2346 5.2346 k = 0.5000 0.3308 0.3977 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6975 -18.6975 -18.6975 -18.6975 -7.5321 -7.5321 -7.5240 -7.5240 -6.2351 -6.2351 -6.1781 -6.1781 -6.0388 -6.0388 -5.9915 -5.9915 -2.6585 -2.6585 -2.6560 -2.6560 -0.8872 -0.8872 -0.8831 -0.8831 -0.6643 -0.6643 -0.6515 -0.6515 4.0960 4.0960 4.0987 4.0987 5.2689 5.2689 5.2736 5.2736 k = 0.5000 0.3124 0.3977 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6979 -18.6979 -18.6979 -18.6979 -7.5309 -7.5309 -7.5228 -7.5228 -6.2342 -6.2342 -6.1797 -6.1797 -6.0320 -6.0320 -5.9874 -5.9874 -2.6453 -2.6453 -2.6428 -2.6428 -0.9034 -0.9034 -0.9007 -0.9007 -0.6741 -0.6741 -0.6624 -0.6624 4.1026 4.1026 4.1053 4.1053 5.3126 5.3126 5.3174 5.3174 k = 0.5000 0.2940 0.3977 ( 18736 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6984 -18.6984 -18.6984 -18.6984 -7.5297 -7.5297 -7.5216 -7.5216 -6.2333 -6.2333 -6.1814 -6.1814 -6.0248 -6.0248 -5.9830 -5.9830 -2.6320 -2.6320 -2.6297 -2.6297 -0.9206 -0.9206 -0.9192 -0.9192 -0.6830 -0.6830 -0.6725 -0.6725 4.1091 4.1091 4.1117 4.1117 5.3607 5.3607 5.3655 5.3655 k = 0.5000 0.2757 0.3977 ( 18748 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6988 -18.6988 -18.6988 -18.6988 -7.5285 -7.5285 -7.5205 -7.5205 -6.2323 -6.2323 -6.1833 -6.1833 -6.0175 -6.0175 -5.9786 -5.9786 -2.6189 -2.6189 -2.6166 -2.6166 -0.9386 -0.9386 -0.9383 -0.9383 -0.6910 -0.6910 -0.6817 -0.6817 4.1156 4.1156 4.1182 4.1182 5.4128 5.4128 5.4178 5.4178 k = 0.5000 0.2573 0.3977 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6992 -18.6992 -18.6992 -18.6992 -7.5273 -7.5273 -7.5195 -7.5195 -6.2312 -6.2312 -6.1854 -6.1854 -6.0100 -6.0100 -5.9741 -5.9741 -2.6060 -2.6060 -2.6038 -2.6038 -0.9580 -0.9580 -0.9572 -0.9572 -0.6981 -0.6981 -0.6900 -0.6900 4.1221 4.1221 4.1246 4.1246 5.4688 5.4688 5.4739 5.4739 k = 0.5000 0.2389 0.3977 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.6996 -18.6996 -18.6996 -18.6996 -7.5261 -7.5261 -7.5186 -7.5186 -6.2301 -6.2301 -6.1875 -6.1875 -6.0024 -6.0024 -5.9695 -5.9695 -2.5934 -2.5934 -2.5913 -2.5913 -0.9777 -0.9777 -0.9761 -0.9761 -0.7045 -0.7045 -0.6974 -0.6974 4.1287 4.1287 4.1311 4.1311 5.5282 5.5282 5.5335 5.5335 k = 0.5000 0.2205 0.3977 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7000 -18.7000 -18.7000 -18.7000 -7.5249 -7.5249 -7.5177 -7.5177 -6.2289 -6.2289 -6.1896 -6.1896 -5.9948 -5.9948 -5.9650 -5.9650 -2.5812 -2.5812 -2.5792 -2.5792 -0.9974 -0.9974 -0.9950 -0.9950 -0.7100 -0.7100 -0.7040 -0.7040 4.1354 4.1354 4.1377 4.1377 5.5907 5.5907 5.5963 5.5963 k = 0.5000 0.2022 0.3977 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7003 -18.7003 -18.7003 -18.7003 -7.5238 -7.5238 -7.5170 -7.5170 -6.2278 -6.2278 -6.1918 -6.1918 -5.9874 -5.9874 -5.9605 -5.9605 -2.5696 -2.5696 -2.5677 -2.5677 -1.0166 -1.0166 -1.0137 -1.0137 -0.7149 -0.7149 -0.7098 -0.7098 4.1422 4.1422 4.1444 4.1444 5.6559 5.6559 5.6618 5.6618 k = 0.5000 0.1838 0.3977 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7007 -18.7007 -18.7007 -18.7007 -7.5228 -7.5228 -7.5163 -7.5163 -6.2266 -6.2266 -6.1940 -6.1940 -5.9801 -5.9801 -5.9561 -5.9561 -2.5586 -2.5586 -2.5569 -2.5569 -1.0351 -1.0351 -1.0319 -1.0319 -0.7192 -0.7192 -0.7148 -0.7148 4.1490 4.1490 4.1511 4.1511 5.7235 5.7235 5.7297 5.7297 k = 0.5000 0.1654 0.3977 ( 18768 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7010 -18.7010 -18.7010 -18.7010 -7.5217 -7.5217 -7.5158 -7.5158 -6.2254 -6.2254 -6.1962 -6.1962 -5.9732 -5.9732 -5.9519 -5.9519 -2.5483 -2.5483 -2.5467 -2.5467 -1.0527 -1.0527 -1.0493 -1.0493 -0.7228 -0.7228 -0.7192 -0.7192 4.1558 4.1558 4.1578 4.1578 5.7928 5.7928 5.7993 5.7993 k = 0.5000 0.1470 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7013 -18.7013 -18.7013 -18.7013 -7.5208 -7.5208 -7.5154 -7.5154 -6.2242 -6.2242 -6.1984 -6.1984 -5.9666 -5.9666 -5.9480 -5.9480 -2.5389 -2.5389 -2.5374 -2.5374 -1.0690 -1.0690 -1.0656 -1.0656 -0.7260 -0.7260 -0.7229 -0.7229 4.1624 4.1624 4.1642 4.1642 5.8634 5.8634 5.8700 5.8700 k = 0.5000 0.1286 0.3977 ( 18768 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7016 -18.7016 -18.7016 -18.7016 -7.5199 -7.5199 -7.5150 -7.5150 -6.2230 -6.2230 -6.2005 -6.2005 -5.9604 -5.9604 -5.9445 -5.9445 -2.5303 -2.5303 -2.5290 -2.5290 -1.0840 -1.0840 -1.0807 -1.0807 -0.7286 -0.7286 -0.7261 -0.7261 4.1688 4.1688 4.1704 4.1704 5.9344 5.9344 5.9409 5.9409 k = 0.5000 0.1103 0.3977 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7019 -18.7019 -18.7019 -18.7019 -7.5190 -7.5190 -7.5148 -7.5148 -6.2218 -6.2218 -6.2026 -6.2026 -5.9548 -5.9548 -5.9414 -5.9414 -2.5227 -2.5227 -2.5216 -2.5216 -1.0973 -1.0973 -1.0943 -1.0943 -0.7309 -0.7309 -0.7288 -0.7288 4.1748 4.1748 4.1762 4.1762 6.0048 6.0048 6.0107 6.0107 k = 0.5000 0.0919 0.3977 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7021 -18.7021 -18.7021 -18.7021 -7.5183 -7.5183 -7.5147 -7.5147 -6.2205 -6.2205 -6.2046 -6.2046 -5.9498 -5.9498 -5.9387 -5.9387 -2.5162 -2.5162 -2.5152 -2.5152 -1.1088 -1.1088 -1.1061 -1.1061 -0.7327 -0.7327 -0.7310 -0.7310 4.1802 4.1802 4.1814 4.1814 6.0730 6.0730 6.0771 6.0771 k = 0.5000 0.0735 0.3977 ( 18748 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7023 -18.7023 -18.7023 -18.7023 -7.5176 -7.5176 -7.5147 -7.5147 -6.2192 -6.2192 -6.2065 -6.2065 -5.9454 -5.9454 -5.9367 -5.9367 -2.5107 -2.5107 -2.5099 -2.5099 -1.1184 -1.1184 -1.1161 -1.1161 -0.7341 -0.7341 -0.7328 -0.7328 4.1849 4.1849 4.1858 4.1858 6.1357 6.1357 6.1358 6.1358 k = 0.5000 0.0551 0.3977 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7024 -18.7024 -18.7024 -18.7024 -7.5169 -7.5169 -7.5147 -7.5147 -6.2179 -6.2179 -6.2084 -6.2084 -5.9417 -5.9417 -5.9353 -5.9353 -2.5064 -2.5064 -2.5058 -2.5058 -1.1259 -1.1259 -1.1242 -1.1242 -0.7352 -0.7352 -0.7342 -0.7342 4.1887 4.1887 4.1894 4.1894 6.1775 6.1775 6.1842 6.1842 k = 0.5000 0.0368 0.3977 ( 18756 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7025 -18.7025 -18.7025 -18.7025 -7.5164 -7.5164 -7.5149 -7.5149 -6.2165 -6.2165 -6.2102 -6.2102 -5.9388 -5.9388 -5.9345 -5.9345 -2.5033 -2.5033 -2.5029 -2.5029 -1.1312 -1.1312 -1.1300 -1.1300 -0.7359 -0.7359 -0.7353 -0.7353 4.1916 4.1916 4.1921 4.1921 6.1952 6.1952 6.2019 6.2019 k = 0.5000 0.0184 0.3977 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5159 -7.5159 -7.5151 -7.5151 -6.2150 -6.2150 -6.2118 -6.2118 -5.9366 -5.9366 -5.9344 -5.9344 -2.5013 -2.5013 -2.5011 -2.5011 -1.1344 -1.1344 -1.1337 -1.1337 -0.7362 -0.7362 -0.7359 -0.7359 4.1934 4.1934 4.1936 4.1936 6.1991 6.1991 6.2020 6.2020 k = 0.5000-0.0000 0.3977 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5155 -7.5155 -7.5155 -7.5155 -6.2135 -6.2135 -6.2135 -6.2135 -5.9351 -5.9351 -5.9351 -5.9351 -2.5006 -2.5006 -2.5006 -2.5006 -1.1352 -1.1352 -1.1352 -1.1352 -0.7362 -0.7362 -0.7362 -0.7362 4.1941 4.1941 4.1941 4.1941 6.2002 6.2002 6.2002 6.2002 k = 0.5000-0.0000 0.3977 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5155 -7.5155 -7.5155 -7.5155 -6.2135 -6.2135 -6.2135 -6.2135 -5.9351 -5.9351 -5.9351 -5.9351 -2.5006 -2.5006 -2.5006 -2.5006 -1.1352 -1.1352 -1.1352 -1.1352 -0.7362 -0.7362 -0.7362 -0.7362 4.1941 4.1941 4.1941 4.1941 6.2002 6.2002 6.2002 6.2002 k = 0.5000-0.0000 0.3796 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5154 -7.5154 -7.5154 -7.5154 -6.2134 -6.2134 -6.2132 -6.2132 -5.9355 -5.9355 -5.9353 -5.9353 -2.5016 -2.5016 -2.5016 -2.5016 -1.1344 -1.1344 -1.1344 -1.1344 -0.7356 -0.7356 -0.7354 -0.7354 4.1936 4.1936 4.1944 4.1944 6.1974 6.1974 6.1982 6.1982 k = 0.5000-0.0000 0.3616 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5152 -7.5152 -7.5152 -7.5152 -6.2129 -6.2129 -6.2126 -6.2126 -5.9363 -5.9363 -5.9360 -5.9360 -2.5046 -2.5046 -2.5045 -2.5045 -1.1320 -1.1320 -1.1320 -1.1320 -0.7335 -0.7335 -0.7330 -0.7330 4.1930 4.1930 4.1944 4.1944 6.1900 6.1900 6.1916 6.1916 k = 0.5000-0.0000 0.3435 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5149 -7.5149 -7.5149 -7.5149 -6.2120 -6.2120 -6.2116 -6.2116 -5.9376 -5.9376 -5.9371 -5.9371 -2.5095 -2.5095 -2.5093 -2.5093 -1.1282 -1.1282 -1.1281 -1.1281 -0.7299 -0.7299 -0.7292 -0.7292 4.1922 4.1922 4.1944 4.1944 6.1789 6.1789 6.1810 6.1810 k = 0.5000-0.0000 0.3254 ( 18748 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5145 -7.5145 -7.5144 -7.5144 -6.2109 -6.2109 -6.2102 -6.2102 -5.9395 -5.9395 -5.9388 -5.9388 -2.5161 -2.5161 -2.5158 -2.5158 -1.1231 -1.1231 -1.1230 -1.1230 -0.7248 -0.7248 -0.7239 -0.7239 4.1913 4.1913 4.1941 4.1941 6.1651 6.1651 6.1675 6.1675 k = 0.5000-0.0000 0.3073 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5139 -7.5139 -7.5139 -7.5139 -6.2093 -6.2093 -6.2085 -6.2085 -5.9417 -5.9417 -5.9409 -5.9409 -2.5242 -2.5242 -2.5238 -2.5238 -1.1169 -1.1169 -1.1168 -1.1168 -0.7183 -0.7183 -0.7172 -0.7172 4.1904 4.1904 4.1938 4.1938 6.1496 6.1496 6.1521 6.1521 k = 0.5000-0.0000 0.2893 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5133 -7.5133 -7.5132 -7.5132 -6.2075 -6.2075 -6.2065 -6.2065 -5.9444 -5.9444 -5.9435 -5.9435 -2.5336 -2.5336 -2.5332 -2.5332 -1.1099 -1.1099 -1.1097 -1.1097 -0.7104 -0.7104 -0.7091 -0.7091 4.1894 4.1894 4.1933 4.1933 6.1331 6.1331 6.1354 6.1354 k = 0.5000-0.0000 0.2712 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5125 -7.5125 -7.5125 -7.5125 -6.2053 -6.2053 -6.2042 -6.2042 -5.9475 -5.9475 -5.9465 -5.9465 -2.5441 -2.5441 -2.5436 -2.5436 -1.1023 -1.1023 -1.1021 -1.1021 -0.7013 -0.7013 -0.6999 -0.6999 4.1885 4.1885 4.1928 4.1928 6.1161 6.1161 6.1181 6.1181 k = 0.5000-0.0000 0.2531 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5117 -7.5117 -7.5117 -7.5117 -6.2028 -6.2028 -6.2016 -6.2016 -5.9510 -5.9510 -5.9498 -5.9498 -2.5554 -2.5554 -2.5549 -2.5549 -1.0945 -1.0945 -1.0943 -1.0943 -0.6911 -0.6911 -0.6895 -0.6895 4.1876 4.1876 4.1924 4.1924 6.0989 6.0989 6.1005 6.1005 k = 0.5000-0.0000 0.2350 ( 18756 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5109 -7.5109 -7.5108 -7.5108 -6.2001 -6.2001 -6.1988 -6.1988 -5.9548 -5.9548 -5.9535 -5.9535 -2.5672 -2.5672 -2.5666 -2.5666 -1.0866 -1.0866 -1.0863 -1.0863 -0.6798 -0.6798 -0.6781 -0.6781 4.1869 4.1869 4.1919 4.1919 6.0816 6.0816 6.0828 6.0828 k = 0.5000-0.0000 0.2169 ( 18756 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5100 -7.5100 -7.5099 -7.5099 -6.1971 -6.1971 -6.1958 -6.1958 -5.9588 -5.9588 -5.9574 -5.9574 -2.5792 -2.5792 -2.5787 -2.5787 -1.0788 -1.0788 -1.0785 -1.0785 -0.6678 -0.6678 -0.6661 -0.6661 4.1864 4.1864 4.1916 4.1916 6.0644 6.0644 6.0651 6.0651 k = 0.5000-0.0000 0.1989 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5091 -7.5091 -7.5090 -7.5090 -6.1940 -6.1940 -6.1926 -6.1926 -5.9630 -5.9630 -5.9615 -5.9615 -2.5912 -2.5912 -2.5907 -2.5907 -1.0714 -1.0714 -1.0711 -1.0711 -0.6553 -0.6553 -0.6535 -0.6535 4.1861 4.1861 4.1913 4.1913 6.0473 6.0473 6.0475 6.0475 k = 0.5000-0.0000 0.1808 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5082 -7.5082 -7.5081 -7.5081 -6.1907 -6.1907 -6.1892 -6.1892 -5.9673 -5.9673 -5.9658 -5.9658 -2.6030 -2.6030 -2.6025 -2.6025 -1.0643 -1.0643 -1.0640 -1.0640 -0.6425 -0.6425 -0.6408 -0.6408 4.1860 4.1860 4.1912 4.1912 6.0302 6.0302 6.0305 6.0305 k = 0.5000-0.0000 0.1627 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5073 -7.5073 -7.5072 -7.5072 -6.1873 -6.1873 -6.1859 -6.1859 -5.9716 -5.9716 -5.9701 -5.9701 -2.6143 -2.6143 -2.6139 -2.6139 -1.0579 -1.0579 -1.0576 -1.0576 -0.6297 -0.6297 -0.6280 -0.6280 4.1862 4.1862 4.1913 4.1913 6.0133 6.0133 6.0139 6.0139 k = 0.5000-0.0000 0.1446 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5064 -7.5064 -7.5063 -7.5063 -6.1839 -6.1839 -6.1825 -6.1825 -5.9759 -5.9759 -5.9744 -5.9744 -2.6250 -2.6250 -2.6246 -2.6246 -1.0520 -1.0520 -1.0518 -1.0518 -0.6173 -0.6173 -0.6157 -0.6157 4.1866 4.1866 4.1914 4.1914 5.9971 5.9971 5.9980 5.9980 k = 0.5000-0.0000 0.1265 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5056 -7.5056 -7.5055 -7.5055 -6.1806 -6.1806 -6.1792 -6.1792 -5.9800 -5.9800 -5.9786 -5.9786 -2.6348 -2.6348 -2.6344 -2.6344 -1.0469 -1.0469 -1.0466 -1.0466 -0.6055 -0.6055 -0.6040 -0.6040 4.1872 4.1872 4.1917 4.1917 5.9819 5.9819 5.9830 5.9830 k = 0.5000-0.0000 0.1085 ( 18780 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5048 -7.5048 -7.5048 -7.5048 -6.1774 -6.1774 -6.1762 -6.1762 -5.9839 -5.9839 -5.9826 -5.9826 -2.6437 -2.6437 -2.6433 -2.6433 -1.0423 -1.0423 -1.0421 -1.0421 -0.5945 -0.5945 -0.5932 -0.5932 4.1880 4.1880 4.1921 4.1921 5.9679 5.9679 5.9691 5.9691 k = 0.5000-0.0000 0.0904 ( 18784 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5042 -7.5042 -7.5041 -7.5041 -6.1745 -6.1745 -6.1734 -6.1734 -5.9874 -5.9874 -5.9863 -5.9863 -2.6514 -2.6514 -2.6511 -2.6511 -1.0385 -1.0385 -1.0383 -1.0383 -0.5848 -0.5848 -0.5836 -0.5836 4.1889 4.1889 4.1924 4.1924 5.9555 5.9555 5.9567 5.9567 k = 0.5000-0.0000 0.0723 ( 18784 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5036 -7.5036 -7.5036 -7.5036 -6.1719 -6.1719 -6.1709 -6.1709 -5.9905 -5.9905 -5.9895 -5.9895 -2.6578 -2.6578 -2.6575 -2.6575 -1.0354 -1.0354 -1.0352 -1.0352 -0.5764 -0.5764 -0.5755 -0.5755 4.1898 4.1898 4.1928 4.1928 5.9450 5.9450 5.9460 5.9460 k = 0.5000-0.0000 0.0542 ( 18788 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5032 -7.5032 -7.5032 -7.5032 -6.1697 -6.1697 -6.1689 -6.1689 -5.9930 -5.9930 -5.9922 -5.9922 -2.6629 -2.6629 -2.6627 -2.6627 -1.0330 -1.0330 -1.0328 -1.0328 -0.5697 -0.5697 -0.5690 -0.5690 4.1907 4.1907 4.1930 4.1930 5.9365 5.9365 5.9373 5.9373 k = 0.5000-0.0000 0.0362 ( 18770 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5028 -7.5028 -7.5028 -7.5028 -6.1680 -6.1680 -6.1675 -6.1675 -5.9948 -5.9948 -5.9942 -5.9942 -2.6666 -2.6666 -2.6664 -2.6664 -1.0312 -1.0312 -1.0312 -1.0312 -0.5647 -0.5647 -0.5642 -0.5642 4.1916 4.1916 4.1931 4.1931 5.9303 5.9303 5.9309 5.9309 k = 0.5000-0.0000 0.0181 ( 18776 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5026 -7.5026 -7.5026 -7.5026 -6.1669 -6.1669 -6.1666 -6.1666 -5.9958 -5.9958 -5.9955 -5.9955 -2.6688 -2.6688 -2.6687 -2.6687 -1.0302 -1.0302 -1.0302 -1.0302 -0.5616 -0.5616 -0.5614 -0.5614 4.1922 4.1922 4.1930 4.1930 5.9266 5.9266 5.9269 5.9269 k = 0.5000-0.0000-0.0000 ( 18776 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5026 -7.5026 -7.5026 -7.5026 -6.1664 -6.1664 -6.1664 -6.1664 -5.9961 -5.9961 -5.9961 -5.9961 -2.6695 -2.6695 -2.6695 -2.6695 -1.0298 -1.0298 -1.0298 -1.0298 -0.5605 -0.5605 -0.5605 -0.5605 4.1927 4.1927 4.1927 4.1927 5.9255 5.9255 5.9255 5.9255 k = 0.0000 0.0000 0.3977 ( 18724 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7059 -18.7059 -18.7018 -18.7018 -7.4983 -7.4983 -7.4710 -7.4710 -6.1285 -6.1285 -6.0968 -6.0968 -6.0261 -6.0261 -5.9603 -5.9603 -2.9603 -2.9603 -2.8715 -2.8715 -0.8178 -0.8178 -0.8102 -0.8102 -0.5794 -0.5794 -0.4366 -0.4366 3.8098 3.8098 4.6341 4.6341 5.4124 5.4124 5.5529 5.5529 k = 0.0185-0.0000 0.3977 ( 18728 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7059 -18.7059 -18.7018 -18.7018 -7.4983 -7.4983 -7.4711 -7.4711 -6.1289 -6.1289 -6.0976 -6.0976 -6.0254 -6.0254 -5.9601 -5.9601 -2.9591 -2.9591 -2.8704 -2.8704 -0.8179 -0.8179 -0.8107 -0.8107 -0.5809 -0.5809 -0.4379 -0.4379 3.8113 3.8113 4.6328 4.6328 5.4143 5.4143 5.5498 5.5498 k = 0.0370-0.0000 0.3977 ( 18722 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7059 -18.7059 -18.7018 -18.7018 -7.4986 -7.4986 -7.4714 -7.4714 -6.1302 -6.1302 -6.1000 -6.1000 -6.0233 -6.0233 -5.9596 -5.9596 -2.9554 -2.9554 -2.8671 -2.8671 -0.8180 -0.8180 -0.8121 -0.8121 -0.5855 -0.5855 -0.4417 -0.4417 3.8158 3.8158 4.6290 4.6290 5.4200 5.4200 5.5410 5.5410 k = 0.0556-0.0000 0.3977 ( 18718 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7058 -18.7058 -18.7018 -18.7018 -7.4990 -7.4990 -7.4720 -7.4720 -6.1322 -6.1322 -6.1036 -6.1036 -6.0200 -6.0200 -5.9588 -5.9588 -2.9492 -2.9492 -2.8617 -2.8617 -0.8183 -0.8183 -0.8143 -0.8143 -0.5932 -0.5932 -0.4480 -0.4480 3.8231 3.8231 4.6228 4.6228 5.4294 5.4294 5.5278 5.5278 k = 0.0741-0.0000 0.3977 ( 18738 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7058 -18.7058 -18.7018 -18.7018 -7.4996 -7.4996 -7.4729 -7.4729 -6.1350 -6.1350 -6.1081 -6.1081 -6.0160 -6.0160 -5.9578 -5.9578 -2.9406 -2.9406 -2.8543 -2.8543 -0.8197 -0.8197 -0.8167 -0.8167 -0.6037 -0.6037 -0.4566 -0.4566 3.8331 3.8331 4.6141 4.6141 5.4423 5.4423 5.5117 5.5117 k = 0.0926-0.0000 0.3977 ( 18738 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7057 -18.7057 -18.7018 -18.7018 -7.5003 -7.5003 -7.4739 -7.4739 -6.1384 -6.1384 -6.1133 -6.1133 -6.0114 -6.0114 -5.9564 -5.9564 -2.9297 -2.9297 -2.8448 -2.8448 -0.8235 -0.8235 -0.8178 -0.8178 -0.6168 -0.6168 -0.4674 -0.4674 3.8457 3.8457 4.6032 4.6032 5.4582 5.4582 5.4952 5.4952 k = 0.1111-0.0000 0.3977 ( 18754 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7056 -18.7056 -18.7018 -18.7018 -7.5012 -7.5012 -7.4751 -7.4751 -6.1425 -6.1425 -6.1188 -6.1188 -6.0065 -6.0065 -5.9549 -5.9549 -2.9165 -2.9165 -2.8333 -2.8333 -0.8292 -0.8292 -0.8186 -0.8186 -0.6324 -0.6324 -0.4801 -0.4801 3.8604 3.8604 4.5902 4.5902 5.4688 5.4688 5.4877 5.4877 k = 0.1296-0.0000 0.3977 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7055 -18.7055 -18.7018 -18.7018 -7.5021 -7.5021 -7.4766 -7.4766 -6.1470 -6.1470 -6.1246 -6.1246 -6.0015 -6.0015 -5.9532 -5.9532 -2.9013 -2.9013 -2.8200 -2.8200 -0.8362 -0.8362 -0.8197 -0.8197 -0.6500 -0.6500 -0.4944 -0.4944 3.8771 3.8771 4.5751 4.5751 5.4578 5.4578 5.5068 5.5068 k = 0.1481-0.0000 0.3977 ( 18750 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7054 -18.7054 -18.7017 -18.7017 -7.5032 -7.5032 -7.4782 -7.4782 -6.1520 -6.1520 -6.1306 -6.1306 -5.9965 -5.9965 -5.9514 -5.9514 -2.8840 -2.8840 -2.8050 -2.8050 -0.8447 -0.8447 -0.8214 -0.8214 -0.6693 -0.6693 -0.5100 -0.5100 3.8954 3.8954 4.5583 4.5583 5.4453 5.4453 5.5335 5.5335 k = 0.1667-0.0000 0.3977 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7053 -18.7053 -18.7017 -18.7017 -7.5044 -7.5044 -7.4800 -7.4800 -6.1572 -6.1572 -6.1366 -6.1366 -5.9915 -5.9915 -5.9495 -5.9495 -2.8650 -2.8650 -2.7884 -2.7884 -0.8547 -0.8547 -0.8241 -0.8241 -0.6894 -0.6894 -0.5265 -0.5265 3.9148 3.9148 4.5400 4.5400 5.4360 5.4360 5.5638 5.5638 k = 0.1852-0.0000 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7052 -18.7052 -18.7017 -18.7017 -7.5056 -7.5056 -7.4820 -7.4820 -6.1626 -6.1626 -6.1426 -6.1426 -5.9866 -5.9866 -5.9476 -5.9476 -2.8442 -2.8442 -2.7703 -2.7703 -0.8663 -0.8663 -0.8287 -0.8287 -0.7095 -0.7095 -0.5436 -0.5436 3.9350 3.9350 4.5203 4.5203 5.4308 5.4308 5.5974 5.5974 k = 0.2037-0.0000 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7050 -18.7050 -18.7017 -18.7017 -7.5069 -7.5069 -7.4840 -7.4840 -6.1681 -6.1681 -6.1486 -6.1486 -5.9819 -5.9819 -5.9457 -5.9457 -2.8220 -2.8220 -2.7511 -2.7511 -0.8795 -0.8795 -0.8361 -0.8361 -0.7281 -0.7281 -0.5609 -0.5609 3.9556 3.9556 4.4997 4.4997 5.4306 5.4306 5.6340 5.6340 k = 0.2222-0.0000 0.3977 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7049 -18.7049 -18.7017 -18.7017 -7.5082 -7.5082 -7.4862 -7.4862 -6.1735 -6.1735 -6.1546 -6.1546 -5.9774 -5.9774 -5.9439 -5.9439 -2.7985 -2.7985 -2.7307 -2.7307 -0.8945 -0.8945 -0.8477 -0.8477 -0.7436 -0.7436 -0.5780 -0.5780 3.9761 3.9761 4.4782 4.4782 5.4360 5.4360 5.6733 5.6733 k = 0.2407-0.0000 0.3977 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7047 -18.7047 -18.7017 -18.7017 -7.5095 -7.5095 -7.4885 -7.4885 -6.1788 -6.1788 -6.1604 -6.1604 -5.9730 -5.9730 -5.9420 -5.9420 -2.7741 -2.7741 -2.7095 -2.7095 -0.9112 -0.9112 -0.8643 -0.8643 -0.7550 -0.7550 -0.5947 -0.5947 3.9962 3.9962 4.4563 4.4563 5.4474 5.4474 5.7150 5.7150 k = 0.2593-0.0000 0.3977 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7046 -18.7046 -18.7018 -18.7018 -7.5107 -7.5107 -7.4908 -7.4908 -6.1839 -6.1839 -6.1661 -6.1661 -5.9688 -5.9688 -5.9403 -5.9403 -2.7488 -2.7488 -2.6878 -2.6878 -0.9295 -0.9295 -0.8855 -0.8855 -0.7622 -0.7622 -0.6106 -0.6106 4.0157 4.0157 4.4340 4.4340 5.4651 5.4651 5.7588 5.7588 k = 0.2778-0.0000 0.3977 ( 18758 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7044 -18.7044 -18.7018 -18.7018 -7.5119 -7.5119 -7.4932 -7.4932 -6.1888 -6.1888 -6.1717 -6.1717 -5.9649 -5.9649 -5.9388 -5.9388 -2.7230 -2.7230 -2.6657 -2.6657 -0.9492 -0.9492 -0.9099 -0.9099 -0.7662 -0.7662 -0.6256 -0.6256 4.0341 4.0341 4.4117 4.4117 5.4893 5.4893 5.8043 5.8043 k = 0.2963-0.0000 0.3977 ( 18768 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7043 -18.7043 -18.7018 -18.7018 -7.5131 -7.5131 -7.4955 -7.4955 -6.1933 -6.1933 -6.1770 -6.1770 -5.9612 -5.9612 -5.9373 -5.9373 -2.6971 -2.6971 -2.6436 -2.6436 -0.9700 -0.9700 -0.9362 -0.9362 -0.7681 -0.7681 -0.6395 -0.6395 4.0515 4.0515 4.3896 4.3896 5.5202 5.5202 5.8509 5.8509 k = 0.3148-0.0000 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7041 -18.7041 -18.7018 -18.7018 -7.5141 -7.5141 -7.4979 -7.4979 -6.1974 -6.1974 -6.1821 -6.1821 -5.9577 -5.9577 -5.9361 -5.9361 -2.6712 -2.6712 -2.6217 -2.6217 -0.9915 -0.9915 -0.9632 -0.9632 -0.7684 -0.7684 -0.6524 -0.6524 4.0677 4.0677 4.3679 4.3679 5.5576 5.5576 5.8979 5.8979 k = 0.3333-0.0000 0.3977 ( 18764 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7039 -18.7039 -18.7019 -18.7019 -7.5150 -7.5150 -7.5002 -7.5002 -6.2012 -6.2012 -6.1870 -6.1870 -5.9544 -5.9544 -5.9350 -5.9350 -2.6458 -2.6458 -2.6006 -2.6006 -1.0133 -1.0133 -0.9901 -0.9901 -0.7676 -0.7676 -0.6643 -0.6643 4.0828 4.0828 4.3467 4.3467 5.6015 5.6015 5.9446 5.9446 k = 0.3519-0.0000 0.3977 ( 18770 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7038 -18.7038 -18.7019 -18.7019 -7.5158 -7.5158 -7.5024 -7.5024 -6.2045 -6.2045 -6.1915 -6.1915 -5.9513 -5.9513 -5.9341 -5.9341 -2.6213 -2.6213 -2.5804 -2.5804 -1.0348 -1.0348 -1.0163 -1.0163 -0.7661 -0.7661 -0.6752 -0.6752 4.0968 4.0968 4.3262 4.3262 5.6515 5.6515 5.9905 5.9905 k = 0.3704-0.0000 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7036 -18.7036 -18.7020 -18.7020 -7.5165 -7.5165 -7.5046 -7.5046 -6.2074 -6.2074 -6.1957 -6.1957 -5.9485 -5.9485 -5.9334 -5.9334 -2.5980 -2.5980 -2.5616 -2.5616 -1.0556 -1.0556 -1.0410 -1.0410 -0.7640 -0.7640 -0.6852 -0.6852 4.1099 4.1099 4.3064 4.3064 5.7073 5.7073 6.0352 6.0352 k = 0.3889-0.0000 0.3977 ( 18770 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7034 -18.7034 -18.7020 -18.7020 -7.5169 -7.5169 -7.5066 -7.5066 -6.2098 -6.2098 -6.1995 -6.1995 -5.9459 -5.9459 -5.9330 -5.9330 -2.5762 -2.5762 -2.5446 -2.5446 -1.0750 -1.0750 -1.0637 -1.0637 -0.7613 -0.7613 -0.6944 -0.6944 4.1223 4.1223 4.2876 4.2876 5.7684 5.7684 6.0787 6.0787 k = 0.4074-0.0000 0.3977 ( 18772 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7033 -18.7033 -18.7021 -18.7021 -7.5172 -7.5172 -7.5086 -7.5086 -6.2116 -6.2116 -6.2029 -6.2029 -5.9435 -5.9435 -5.9327 -5.9327 -2.5565 -2.5565 -2.5298 -2.5298 -1.0925 -1.0925 -1.0840 -1.0840 -0.7582 -0.7582 -0.7029 -0.7029 4.1342 4.1342 4.2696 4.2696 5.8342 5.8342 6.1210 6.1210 k = 0.4259-0.0000 0.3977 ( 18766 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7031 -18.7031 -18.7022 -18.7022 -7.5173 -7.5173 -7.5103 -7.5103 -6.2130 -6.2130 -6.2060 -6.2060 -5.9414 -5.9414 -5.9327 -5.9327 -2.5392 -2.5392 -2.5176 -2.5176 -1.1076 -1.1076 -1.1014 -1.1014 -0.7546 -0.7546 -0.7106 -0.7106 4.1459 4.1459 4.2527 4.2527 5.9039 5.9039 6.1624 6.1624 k = 0.4444-0.0000 0.3977 ( 18762 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7030 -18.7030 -18.7023 -18.7023 -7.5172 -7.5172 -7.5119 -7.5119 -6.2139 -6.2139 -6.2085 -6.2085 -5.9394 -5.9394 -5.9330 -5.9330 -2.5247 -2.5247 -2.5083 -2.5083 -1.1198 -1.1198 -1.1154 -1.1154 -0.7506 -0.7506 -0.7178 -0.7178 4.1575 4.1575 4.2367 4.2367 5.9769 5.9769 6.2029 6.2029 k = 0.4630-0.0000 0.3977 ( 18756 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7028 -18.7028 -18.7024 -18.7024 -7.5168 -7.5168 -7.5133 -7.5133 -6.2143 -6.2143 -6.2107 -6.2107 -5.9378 -5.9378 -5.9334 -5.9334 -2.5133 -2.5133 -2.5023 -2.5023 -1.1286 -1.1286 -1.1259 -1.1259 -0.7463 -0.7463 -0.7245 -0.7245 4.1692 4.1692 4.2216 4.2216 6.0518 6.0518 6.2409 6.2409 k = 0.4815-0.0000 0.3977 ( 18752 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7027 -18.7027 -18.7025 -18.7025 -7.5162 -7.5162 -7.5145 -7.5145 -6.2141 -6.2141 -6.2123 -6.2123 -5.9363 -5.9363 -5.9342 -5.9342 -2.5052 -2.5052 -2.4996 -2.4996 -1.1338 -1.1338 -1.1325 -1.1325 -0.7415 -0.7415 -0.7306 -0.7306 4.1814 4.1814 4.2075 4.2075 6.1273 6.1273 6.2563 6.2563 k = 0.5000-0.0000 0.3977 ( 18760 PWs) bands (ev): -97.0440 -97.0440 -97.0440 -97.0440 -18.7026 -18.7026 -18.7026 -18.7026 -7.5155 -7.5155 -7.5155 -7.5155 -6.2135 -6.2135 -6.2135 -6.2135 -5.9351 -5.9351 -5.9351 -5.9351 -2.5006 -2.5006 -2.5006 -2.5006 -1.1352 -1.1352 -1.1352 -1.1352 -0.7362 -0.7362 -0.7362 -0.7362 4.1941 4.1941 4.1941 4.1941 6.2002 6.2002 6.2002 6.2002 Writing output data file CsBeH3.save init_run : 1.26s CPU 1.43s WALL ( 1 calls) electrons : 351.74s CPU 354.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.15s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 351.73s CPU 354.91s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.03s WALL ( 1 calls) newd : 0.20s CPU 0.22s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 238 calls) cegterg : 321.17s CPU 323.68s WALL ( 484 calls) Called by sum_band: Called by *egterg: h_psi : 222.41s CPU 224.86s WALL ( 8445 calls) s_psi : 3.65s CPU 3.63s WALL ( 8445 calls) g_psi : 0.37s CPU 0.37s WALL ( 7723 calls) cdiaghg : 85.70s CPU 85.85s WALL ( 7961 calls) cegterg:over : 11.93s CPU 11.99s WALL ( 7723 calls) cegterg:upda : 10.25s CPU 10.34s WALL ( 7723 calls) cegterg:last : 4.66s CPU 4.75s WALL ( 1198 calls) cdiaghg:chol : 3.33s CPU 3.37s WALL ( 7961 calls) cdiaghg:inve : 1.13s CPU 1.09s WALL ( 7961 calls) cdiaghg:para : 5.70s CPU 5.79s WALL ( 15922 calls) Called by h_psi: h_psi:vloc : 204.40s CPU 206.41s WALL ( 8445 calls) h_psi:vnl : 17.67s CPU 18.10s WALL ( 8445 calls) add_vuspsi : 9.53s CPU 9.73s WALL ( 8445 calls) General routines calbec : 8.12s CPU 8.34s WALL ( 8445 calls) fft : 0.06s CPU 0.06s WALL ( 18 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 193.48s CPU 195.44s WALL ( 569420 calls) interpolate : 0.02s CPU 0.02s WALL ( 4 calls) davcio : 0.18s CPU 0.31s WALL ( 476 calls) Parallel routines fft_scatter : 116.86s CPU 117.91s WALL ( 569442 calls) PWSCF : 6m33.50s CPU 6m51.93s WALL This run was terminated on: 23: 3:52 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=