Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:39:33 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: ./H2.save/ 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 36 30 8 1668 1248 186 Max 37 31 9 1671 1273 193 Sum 2623 2169 611 120187 90687 13639 bravais-lattice index = 14 lattice parameter (alat) = 10.9997 a.u. unit-cell volume = 2153.0589 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.999717 celldm(2)= 1.226567 celldm(3)= 1.318925 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.226567 0.000000 ) a(3) = ( 0.000000 0.000000 1.318925 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.815284 -0.000000 ) b(3) = ( 0.000000 0.000000 0.758193 ) 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6132834 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6594626 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6132834 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6594626 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6132834 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6594626 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6132834 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6594626 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 296 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 2) = ( 0.0185185 -0.0000000 -0.0000000), wk = 0.0033784 k( 3) = ( 0.0370370 -0.0000000 -0.0000000), wk = 0.0033784 k( 4) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0033784 k( 5) = ( 0.0740741 -0.0000000 -0.0000000), wk = 0.0033784 k( 6) = ( 0.0925926 -0.0000000 -0.0000000), wk = 0.0033784 k( 7) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0033784 k( 8) = ( 0.1296296 -0.0000000 -0.0000000), wk = 0.0033784 k( 9) = ( 0.1481482 -0.0000000 -0.0000000), wk = 0.0033784 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0033784 k( 11) = ( 0.1851852 -0.0000000 -0.0000000), wk = 0.0033784 k( 12) = ( 0.2037037 -0.0000000 -0.0000000), wk = 0.0033784 k( 13) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0033784 k( 14) = ( 0.2407407 -0.0000000 -0.0000000), wk = 0.0033784 k( 15) = ( 0.2592593 -0.0000000 -0.0000000), wk = 0.0033784 k( 16) = ( 0.2777778 -0.0000000 -0.0000000), wk = 0.0033784 k( 17) = ( 0.2962963 -0.0000000 -0.0000000), wk = 0.0033784 k( 18) = ( 0.3148148 -0.0000000 -0.0000000), wk = 0.0033784 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0033784 k( 20) = ( 0.3518519 -0.0000000 -0.0000000), wk = 0.0033784 k( 21) = ( 0.3703704 -0.0000000 -0.0000000), wk = 0.0033784 k( 22) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0033784 k( 23) = ( 0.4074074 -0.0000000 -0.0000000), wk = 0.0033784 k( 24) = ( 0.4259259 -0.0000000 -0.0000000), wk = 0.0033784 k( 25) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0033784 k( 26) = ( 0.4629630 -0.0000000 -0.0000000), wk = 0.0033784 k( 27) = ( 0.4814815 -0.0000000 -0.0000000), wk = 0.0033784 k( 28) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033784 k( 29) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033784 k( 30) = ( 0.5000000 0.0177236 -0.0000000), wk = 0.0033784 k( 31) = ( 0.5000000 0.0354471 -0.0000000), wk = 0.0033784 k( 32) = ( 0.5000000 0.0531707 -0.0000000), wk = 0.0033784 k( 33) = ( 0.5000000 0.0708942 -0.0000000), wk = 0.0033784 k( 34) = ( 0.5000000 0.0886178 -0.0000000), wk = 0.0033784 k( 35) = ( 0.5000000 0.1063414 -0.0000000), wk = 0.0033784 k( 36) = ( 0.5000000 0.1240649 -0.0000000), wk = 0.0033784 k( 37) = ( 0.5000000 0.1417885 -0.0000000), wk = 0.0033784 k( 38) = ( 0.5000000 0.1595120 -0.0000000), wk = 0.0033784 k( 39) = ( 0.5000000 0.1772356 -0.0000000), wk = 0.0033784 k( 40) = ( 0.5000000 0.1949592 -0.0000000), wk = 0.0033784 k( 41) = ( 0.5000000 0.2126827 -0.0000000), wk = 0.0033784 k( 42) = ( 0.5000000 0.2304063 -0.0000000), wk = 0.0033784 k( 43) = ( 0.5000000 0.2481298 -0.0000000), wk = 0.0033784 k( 44) = ( 0.5000000 0.2658534 -0.0000000), wk = 0.0033784 k( 45) = ( 0.5000000 0.2835770 -0.0000000), wk = 0.0033784 k( 46) = ( 0.5000000 0.3013005 -0.0000000), wk = 0.0033784 k( 47) = ( 0.5000000 0.3190241 -0.0000000), wk = 0.0033784 k( 48) = ( 0.5000000 0.3367476 -0.0000000), wk = 0.0033784 k( 49) = ( 0.5000000 0.3544712 -0.0000000), wk = 0.0033784 k( 50) = ( 0.5000000 0.3721948 -0.0000000), wk = 0.0033784 k( 51) = ( 0.5000000 0.3899183 -0.0000000), wk = 0.0033784 k( 52) = ( 0.5000000 0.4076419 -0.0000000), wk = 0.0033784 k( 53) = ( 0.5000000 0.4076419 -0.0000000), wk = 0.0033784 k( 54) = ( 0.4814815 0.4076419 -0.0000000), wk = 0.0033784 k( 55) = ( 0.4629630 0.4076419 -0.0000000), wk = 0.0033784 k( 56) = ( 0.4444444 0.4076419 -0.0000000), wk = 0.0033784 k( 57) = ( 0.4259259 0.4076419 -0.0000000), wk = 0.0033784 k( 58) = ( 0.4074074 0.4076419 -0.0000000), wk = 0.0033784 k( 59) = ( 0.3888889 0.4076419 -0.0000000), wk = 0.0033784 k( 60) = ( 0.3703704 0.4076419 -0.0000000), wk = 0.0033784 k( 61) = ( 0.3518519 0.4076419 -0.0000000), wk = 0.0033784 k( 62) = ( 0.3333333 0.4076419 -0.0000000), wk = 0.0033784 k( 63) = ( 0.3148148 0.4076419 -0.0000000), wk = 0.0033784 k( 64) = ( 0.2962963 0.4076419 -0.0000000), wk = 0.0033784 k( 65) = ( 0.2777778 0.4076419 -0.0000000), wk = 0.0033784 k( 66) = ( 0.2592593 0.4076419 -0.0000000), wk = 0.0033784 k( 67) = ( 0.2407407 0.4076419 -0.0000000), wk = 0.0033784 k( 68) = ( 0.2222222 0.4076419 -0.0000000), wk = 0.0033784 k( 69) = ( 0.2037037 0.4076419 -0.0000000), wk = 0.0033784 k( 70) = ( 0.1851852 0.4076419 -0.0000000), wk = 0.0033784 k( 71) = ( 0.1666667 0.4076419 -0.0000000), wk = 0.0033784 k( 72) = ( 0.1481482 0.4076419 -0.0000000), wk = 0.0033784 k( 73) = ( 0.1296296 0.4076419 -0.0000000), wk = 0.0033784 k( 74) = ( 0.1111111 0.4076419 -0.0000000), wk = 0.0033784 k( 75) = ( 0.0925926 0.4076419 -0.0000000), wk = 0.0033784 k( 76) = ( 0.0740741 0.4076419 -0.0000000), wk = 0.0033784 k( 77) = ( 0.0555556 0.4076419 -0.0000000), wk = 0.0033784 k( 78) = ( 0.0370370 0.4076419 -0.0000000), wk = 0.0033784 k( 79) = ( 0.0185185 0.4076419 -0.0000000), wk = 0.0033784 k( 80) = ( 0.0000000 0.4076419 -0.0000000), wk = 0.0033784 k( 81) = ( 0.0000000 0.4076419 -0.0000000), wk = 0.0033784 k( 82) = ( 0.0000000 0.3899183 -0.0000000), wk = 0.0033784 k( 83) = ( 0.0000000 0.3721948 -0.0000000), wk = 0.0033784 k( 84) = ( 0.0000000 0.3544712 -0.0000000), wk = 0.0033784 k( 85) = ( 0.0000000 0.3367476 -0.0000000), wk = 0.0033784 k( 86) = ( 0.0000000 0.3190241 -0.0000000), wk = 0.0033784 k( 87) = ( 0.0000000 0.3013005 -0.0000000), wk = 0.0033784 k( 88) = ( 0.0000000 0.2835770 -0.0000000), wk = 0.0033784 k( 89) = ( 0.0000000 0.2658534 -0.0000000), wk = 0.0033784 k( 90) = ( 0.0000000 0.2481298 -0.0000000), wk = 0.0033784 k( 91) = ( 0.0000000 0.2304063 -0.0000000), wk = 0.0033784 k( 92) = ( 0.0000000 0.2126827 -0.0000000), wk = 0.0033784 k( 93) = ( 0.0000000 0.1949592 -0.0000000), wk = 0.0033784 k( 94) = ( 0.0000000 0.1772356 -0.0000000), wk = 0.0033784 k( 95) = ( 0.0000000 0.1595120 -0.0000000), wk = 0.0033784 k( 96) = ( 0.0000000 0.1417885 -0.0000000), wk = 0.0033784 k( 97) = ( 0.0000000 0.1240649 -0.0000000), wk = 0.0033784 k( 98) = ( 0.0000000 0.1063414 -0.0000000), wk = 0.0033784 k( 99) = ( 0.0000000 0.0886178 -0.0000000), wk = 0.0033784 k( 100) = ( 0.0000000 0.0708942 -0.0000000), wk = 0.0033784 k( 101) = ( 0.0000000 0.0531707 -0.0000000), wk = 0.0033784 k( 102) = ( 0.0000000 0.0354471 -0.0000000), wk = 0.0033784 k( 103) = ( 0.0000000 0.0177236 -0.0000000), wk = 0.0033784 k( 104) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 106) = ( 0.0000000 0.0000000 0.0180522), wk = 0.0033784 k( 107) = ( 0.0000000 0.0000000 0.0361044), wk = 0.0033784 k( 108) = ( 0.0000000 0.0000000 0.0541566), wk = 0.0033784 k( 109) = ( 0.0000000 0.0000000 0.0722089), wk = 0.0033784 k( 110) = ( 0.0000000 0.0000000 0.0902611), wk = 0.0033784 k( 111) = ( 0.0000000 0.0000000 0.1083133), wk = 0.0033784 k( 112) = ( 0.0000000 0.0000000 0.1263655), wk = 0.0033784 k( 113) = ( 0.0000000 0.0000000 0.1444177), wk = 0.0033784 k( 114) = ( 0.0000000 0.0000000 0.1624699), wk = 0.0033784 k( 115) = ( 0.0000000 0.0000000 0.1805222), wk = 0.0033784 k( 116) = ( 0.0000000 0.0000000 0.1985744), wk = 0.0033784 k( 117) = ( 0.0000000 0.0000000 0.2166266), wk = 0.0033784 k( 118) = ( 0.0000000 0.0000000 0.2346788), wk = 0.0033784 k( 119) = ( 0.0000000 0.0000000 0.2527310), wk = 0.0033784 k( 120) = ( 0.0000000 0.0000000 0.2707832), wk = 0.0033784 k( 121) = ( 0.0000000 0.0000000 0.2888355), wk = 0.0033784 k( 122) = ( 0.0000000 0.0000000 0.3068877), wk = 0.0033784 k( 123) = ( 0.0000000 0.0000000 0.3249399), wk = 0.0033784 k( 124) = ( 0.0000000 0.0000000 0.3429921), wk = 0.0033784 k( 125) = ( 0.0000000 0.0000000 0.3610443), wk = 0.0033784 k( 126) = ( 0.0000000 0.0000000 0.3790965), wk = 0.0033784 k( 127) = ( 0.0000000 0.0000000 0.3790965), wk = 0.0033784 k( 128) = ( 0.0185185 -0.0000000 0.3790965), wk = 0.0033784 k( 129) = ( 0.0370370 -0.0000000 0.3790965), wk = 0.0033784 k( 130) = ( 0.0555556 -0.0000000 0.3790965), wk = 0.0033784 k( 131) = ( 0.0740741 -0.0000000 0.3790965), wk = 0.0033784 k( 132) = ( 0.0925926 -0.0000000 0.3790965), wk = 0.0033784 k( 133) = ( 0.1111111 -0.0000000 0.3790965), wk = 0.0033784 k( 134) = ( 0.1296296 -0.0000000 0.3790965), wk = 0.0033784 k( 135) = ( 0.1481482 -0.0000000 0.3790965), wk = 0.0033784 k( 136) = ( 0.1666667 -0.0000000 0.3790965), wk = 0.0033784 k( 137) = ( 0.1851852 -0.0000000 0.3790965), wk = 0.0033784 k( 138) = ( 0.2037037 -0.0000000 0.3790965), wk = 0.0033784 k( 139) = ( 0.2222222 -0.0000000 0.3790965), wk = 0.0033784 k( 140) = ( 0.2407407 -0.0000000 0.3790965), wk = 0.0033784 k( 141) = ( 0.2592593 -0.0000000 0.3790965), wk = 0.0033784 k( 142) = ( 0.2777778 -0.0000000 0.3790965), wk = 0.0033784 k( 143) = ( 0.2962963 -0.0000000 0.3790965), wk = 0.0033784 k( 144) = ( 0.3148148 -0.0000000 0.3790965), wk = 0.0033784 k( 145) = ( 0.3333333 -0.0000000 0.3790965), wk = 0.0033784 k( 146) = ( 0.3518519 -0.0000000 0.3790965), wk = 0.0033784 k( 147) = ( 0.3703704 -0.0000000 0.3790965), wk = 0.0033784 k( 148) = ( 0.3888889 -0.0000000 0.3790965), wk = 0.0033784 k( 149) = ( 0.4074074 -0.0000000 0.3790965), wk = 0.0033784 k( 150) = ( 0.4259259 -0.0000000 0.3790965), wk = 0.0033784 k( 151) = ( 0.4444444 -0.0000000 0.3790965), wk = 0.0033784 k( 152) = ( 0.4629630 -0.0000000 0.3790965), wk = 0.0033784 k( 153) = ( 0.4814815 -0.0000000 0.3790965), wk = 0.0033784 k( 154) = ( 0.5000000 -0.0000000 0.3790965), wk = 0.0033784 k( 155) = ( 0.5000000 -0.0000000 0.3790965), wk = 0.0033784 k( 156) = ( 0.5000000 0.0177236 0.3790965), wk = 0.0033784 k( 157) = ( 0.5000000 0.0354471 0.3790965), wk = 0.0033784 k( 158) = ( 0.5000000 0.0531707 0.3790965), wk = 0.0033784 k( 159) = ( 0.5000000 0.0708942 0.3790965), wk = 0.0033784 k( 160) = ( 0.5000000 0.0886178 0.3790965), wk = 0.0033784 k( 161) = ( 0.5000000 0.1063414 0.3790965), wk = 0.0033784 k( 162) = ( 0.5000000 0.1240649 0.3790965), wk = 0.0033784 k( 163) = ( 0.5000000 0.1417885 0.3790965), wk = 0.0033784 k( 164) = ( 0.5000000 0.1595120 0.3790965), wk = 0.0033784 k( 165) = ( 0.5000000 0.1772356 0.3790965), wk = 0.0033784 k( 166) = ( 0.5000000 0.1949592 0.3790965), wk = 0.0033784 k( 167) = ( 0.5000000 0.2126827 0.3790965), wk = 0.0033784 k( 168) = ( 0.5000000 0.2304063 0.3790965), wk = 0.0033784 k( 169) = ( 0.5000000 0.2481298 0.3790965), wk = 0.0033784 k( 170) = ( 0.5000000 0.2658534 0.3790965), wk = 0.0033784 k( 171) = ( 0.5000000 0.2835770 0.3790965), wk = 0.0033784 k( 172) = ( 0.5000000 0.3013005 0.3790965), wk = 0.0033784 k( 173) = ( 0.5000000 0.3190241 0.3790965), wk = 0.0033784 k( 174) = ( 0.5000000 0.3367476 0.3790965), wk = 0.0033784 k( 175) = ( 0.5000000 0.3544712 0.3790965), wk = 0.0033784 k( 176) = ( 0.5000000 0.3721948 0.3790965), wk = 0.0033784 k( 177) = ( 0.5000000 0.3899183 0.3790965), wk = 0.0033784 k( 178) = ( 0.5000000 0.4076419 0.3790965), wk = 0.0033784 k( 179) = ( 0.5000000 0.4076419 0.3790965), wk = 0.0033784 k( 180) = ( 0.4814815 0.4076419 0.3790965), wk = 0.0033784 k( 181) = ( 0.4629630 0.4076419 0.3790965), wk = 0.0033784 k( 182) = ( 0.4444444 0.4076419 0.3790965), wk = 0.0033784 k( 183) = ( 0.4259259 0.4076419 0.3790965), wk = 0.0033784 k( 184) = ( 0.4074074 0.4076419 0.3790965), wk = 0.0033784 k( 185) = ( 0.3888889 0.4076419 0.3790965), wk = 0.0033784 k( 186) = ( 0.3703704 0.4076419 0.3790965), wk = 0.0033784 k( 187) = ( 0.3518519 0.4076419 0.3790965), wk = 0.0033784 k( 188) = ( 0.3333333 0.4076419 0.3790965), wk = 0.0033784 k( 189) = ( 0.3148148 0.4076419 0.3790965), wk = 0.0033784 k( 190) = ( 0.2962963 0.4076419 0.3790965), wk = 0.0033784 k( 191) = ( 0.2777778 0.4076419 0.3790965), wk = 0.0033784 k( 192) = ( 0.2592593 0.4076419 0.3790965), wk = 0.0033784 k( 193) = ( 0.2407407 0.4076419 0.3790965), wk = 0.0033784 k( 194) = ( 0.2222222 0.4076419 0.3790965), wk = 0.0033784 k( 195) = ( 0.2037037 0.4076419 0.3790965), wk = 0.0033784 k( 196) = ( 0.1851852 0.4076419 0.3790965), wk = 0.0033784 k( 197) = ( 0.1666667 0.4076419 0.3790965), wk = 0.0033784 k( 198) = ( 0.1481482 0.4076419 0.3790965), wk = 0.0033784 k( 199) = ( 0.1296296 0.4076419 0.3790965), wk = 0.0033784 k( 200) = ( 0.1111111 0.4076419 0.3790965), wk = 0.0033784 k( 201) = ( 0.0925926 0.4076419 0.3790965), wk = 0.0033784 k( 202) = ( 0.0740741 0.4076419 0.3790965), wk = 0.0033784 k( 203) = ( 0.0555556 0.4076419 0.3790965), wk = 0.0033784 k( 204) = ( 0.0370370 0.4076419 0.3790965), wk = 0.0033784 k( 205) = ( 0.0185185 0.4076419 0.3790965), wk = 0.0033784 k( 206) = ( 0.0000000 0.4076419 0.3790965), wk = 0.0033784 k( 207) = ( 0.0000000 0.4076419 0.3790965), wk = 0.0033784 k( 208) = ( 0.0000000 0.3899183 0.3790965), wk = 0.0033784 k( 209) = ( 0.0000000 0.3721948 0.3790965), wk = 0.0033784 k( 210) = ( 0.0000000 0.3544712 0.3790965), wk = 0.0033784 k( 211) = ( 0.0000000 0.3367476 0.3790965), wk = 0.0033784 k( 212) = ( 0.0000000 0.3190241 0.3790965), wk = 0.0033784 k( 213) = ( 0.0000000 0.3013005 0.3790965), wk = 0.0033784 k( 214) = ( 0.0000000 0.2835770 0.3790965), wk = 0.0033784 k( 215) = ( 0.0000000 0.2658534 0.3790965), wk = 0.0033784 k( 216) = ( 0.0000000 0.2481298 0.3790965), wk = 0.0033784 k( 217) = ( 0.0000000 0.2304063 0.3790965), wk = 0.0033784 k( 218) = ( 0.0000000 0.2126827 0.3790965), wk = 0.0033784 k( 219) = ( 0.0000000 0.1949592 0.3790965), wk = 0.0033784 k( 220) = ( 0.0000000 0.1772356 0.3790965), wk = 0.0033784 k( 221) = ( 0.0000000 0.1595120 0.3790965), wk = 0.0033784 k( 222) = ( 0.0000000 0.1417885 0.3790965), wk = 0.0033784 k( 223) = ( 0.0000000 0.1240649 0.3790965), wk = 0.0033784 k( 224) = ( 0.0000000 0.1063414 0.3790965), wk = 0.0033784 k( 225) = ( 0.0000000 0.0886178 0.3790965), wk = 0.0033784 k( 226) = ( 0.0000000 0.0708942 0.3790965), wk = 0.0033784 k( 227) = ( 0.0000000 0.0531707 0.3790965), wk = 0.0033784 k( 228) = ( 0.0000000 0.0354471 0.3790965), wk = 0.0033784 k( 229) = ( 0.0000000 0.0177236 0.3790965), wk = 0.0033784 k( 230) = ( 0.0000000 0.0000000 0.3790965), wk = 0.0033784 k( 231) = ( 0.0000000 0.4076419 -0.0000000), wk = 0.0033784 k( 232) = ( 0.0000000 0.4076419 0.0180522), wk = 0.0033784 k( 233) = ( 0.0000000 0.4076419 0.0361044), wk = 0.0033784 k( 234) = ( 0.0000000 0.4076419 0.0541566), wk = 0.0033784 k( 235) = ( 0.0000000 0.4076419 0.0722089), wk = 0.0033784 k( 236) = ( 0.0000000 0.4076419 0.0902611), wk = 0.0033784 k( 237) = ( 0.0000000 0.4076419 0.1083133), wk = 0.0033784 k( 238) = ( 0.0000000 0.4076419 0.1263655), wk = 0.0033784 k( 239) = ( 0.0000000 0.4076419 0.1444177), wk = 0.0033784 k( 240) = ( 0.0000000 0.4076419 0.1624699), wk = 0.0033784 k( 241) = ( 0.0000000 0.4076419 0.1805222), wk = 0.0033784 k( 242) = ( 0.0000000 0.4076419 0.1985744), wk = 0.0033784 k( 243) = ( 0.0000000 0.4076419 0.2166266), wk = 0.0033784 k( 244) = ( 0.0000000 0.4076419 0.2346788), wk = 0.0033784 k( 245) = ( 0.0000000 0.4076419 0.2527310), wk = 0.0033784 k( 246) = ( 0.0000000 0.4076419 0.2707832), wk = 0.0033784 k( 247) = ( 0.0000000 0.4076419 0.2888355), wk = 0.0033784 k( 248) = ( 0.0000000 0.4076419 0.3068877), wk = 0.0033784 k( 249) = ( 0.0000000 0.4076419 0.3249399), wk = 0.0033784 k( 250) = ( 0.0000000 0.4076419 0.3429921), wk = 0.0033784 k( 251) = ( 0.0000000 0.4076419 0.3610443), wk = 0.0033784 k( 252) = ( 0.0000000 0.4076419 0.3790965), wk = 0.0033784 k( 253) = ( 0.5000000 -0.0000000 0.3790965), wk = 0.0033784 k( 254) = ( 0.5000000 -0.0000000 0.3610443), wk = 0.0033784 k( 255) = ( 0.5000000 -0.0000000 0.3429921), wk = 0.0033784 k( 256) = ( 0.5000000 -0.0000000 0.3249399), wk = 0.0033784 k( 257) = ( 0.5000000 -0.0000000 0.3068877), wk = 0.0033784 k( 258) = ( 0.5000000 -0.0000000 0.2888355), wk = 0.0033784 k( 259) = ( 0.5000000 -0.0000000 0.2707832), wk = 0.0033784 k( 260) = ( 0.5000000 -0.0000000 0.2527310), wk = 0.0033784 k( 261) = ( 0.5000000 -0.0000000 0.2346788), wk = 0.0033784 k( 262) = ( 0.5000000 -0.0000000 0.2166266), wk = 0.0033784 k( 263) = ( 0.5000000 -0.0000000 0.1985744), wk = 0.0033784 k( 264) = ( 0.5000000 -0.0000000 0.1805222), wk = 0.0033784 k( 265) = ( 0.5000000 -0.0000000 0.1624699), wk = 0.0033784 k( 266) = ( 0.5000000 -0.0000000 0.1444177), wk = 0.0033784 k( 267) = ( 0.5000000 -0.0000000 0.1263655), wk = 0.0033784 k( 268) = ( 0.5000000 -0.0000000 0.1083133), wk = 0.0033784 k( 269) = ( 0.5000000 -0.0000000 0.0902611), wk = 0.0033784 k( 270) = ( 0.5000000 -0.0000000 0.0722089), wk = 0.0033784 k( 271) = ( 0.5000000 -0.0000000 0.0541566), wk = 0.0033784 k( 272) = ( 0.5000000 -0.0000000 0.0361044), wk = 0.0033784 k( 273) = ( 0.5000000 -0.0000000 0.0180522), wk = 0.0033784 k( 274) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033784 k( 275) = ( 0.5000000 0.4076419 -0.0000000), wk = 0.0033784 k( 276) = ( 0.5000000 0.4076419 0.0180522), wk = 0.0033784 k( 277) = ( 0.5000000 0.4076419 0.0361044), wk = 0.0033784 k( 278) = ( 0.5000000 0.4076419 0.0541566), wk = 0.0033784 k( 279) = ( 0.5000000 0.4076419 0.0722089), wk = 0.0033784 k( 280) = ( 0.5000000 0.4076419 0.0902611), wk = 0.0033784 k( 281) = ( 0.5000000 0.4076419 0.1083133), wk = 0.0033784 k( 282) = ( 0.5000000 0.4076419 0.1263655), wk = 0.0033784 k( 283) = ( 0.5000000 0.4076419 0.1444177), wk = 0.0033784 k( 284) = ( 0.5000000 0.4076419 0.1624699), wk = 0.0033784 k( 285) = ( 0.5000000 0.4076419 0.1805222), wk = 0.0033784 k( 286) = ( 0.5000000 0.4076419 0.1985744), wk = 0.0033784 k( 287) = ( 0.5000000 0.4076419 0.2166266), wk = 0.0033784 k( 288) = ( 0.5000000 0.4076419 0.2346788), wk = 0.0033784 k( 289) = ( 0.5000000 0.4076419 0.2527310), wk = 0.0033784 k( 290) = ( 0.5000000 0.4076419 0.2707832), wk = 0.0033784 k( 291) = ( 0.5000000 0.4076419 0.2888355), wk = 0.0033784 k( 292) = ( 0.5000000 0.4076419 0.3068877), wk = 0.0033784 k( 293) = ( 0.5000000 0.4076419 0.3249399), wk = 0.0033784 k( 294) = ( 0.5000000 0.4076419 0.3429921), wk = 0.0033784 k( 295) = ( 0.5000000 0.4076419 0.3610443), wk = 0.0033784 k( 296) = ( 0.5000000 0.4076419 0.3790965), wk = 0.0033784 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 2) = ( 0.0185185 -0.0000000 0.0000000), wk = 0.0033784 k( 3) = ( 0.0370370 -0.0000000 0.0000000), wk = 0.0033784 k( 4) = ( 0.0555556 -0.0000000 0.0000000), wk = 0.0033784 k( 5) = ( 0.0740741 -0.0000000 0.0000000), wk = 0.0033784 k( 6) = ( 0.0925926 0.0000000 0.0000000), wk = 0.0033784 k( 7) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0033784 k( 8) = ( 0.1296296 0.0000000 0.0000000), wk = 0.0033784 k( 9) = ( 0.1481482 0.0000000 0.0000000), wk = 0.0033784 k( 10) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0033784 k( 11) = ( 0.1851852 0.0000000 0.0000000), wk = 0.0033784 k( 12) = ( 0.2037037 0.0000000 0.0000000), wk = 0.0033784 k( 13) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0033784 k( 14) = ( 0.2407407 0.0000000 0.0000000), wk = 0.0033784 k( 15) = ( 0.2592593 0.0000000 0.0000000), wk = 0.0033784 k( 16) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0033784 k( 17) = ( 0.2962963 0.0000000 0.0000000), wk = 0.0033784 k( 18) = ( 0.3148148 -0.0000000 0.0000000), wk = 0.0033784 k( 19) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0033784 k( 20) = ( 0.3518519 0.0000000 0.0000000), wk = 0.0033784 k( 21) = ( 0.3703704 0.0000000 0.0000000), wk = 0.0033784 k( 22) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0033784 k( 23) = ( 0.4074074 0.0000000 0.0000000), wk = 0.0033784 k( 24) = ( 0.4259259 0.0000000 0.0000000), wk = 0.0033784 k( 25) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0033784 k( 26) = ( 0.4629630 0.0000000 0.0000000), wk = 0.0033784 k( 27) = ( 0.4814815 0.0000000 0.0000000), wk = 0.0033784 k( 28) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033784 k( 29) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033784 k( 30) = ( 0.5000000 0.0217391 0.0000000), wk = 0.0033784 k( 31) = ( 0.5000000 0.0434783 0.0000000), wk = 0.0033784 k( 32) = ( 0.5000000 0.0652174 0.0000000), wk = 0.0033784 k( 33) = ( 0.5000000 0.0869565 0.0000000), wk = 0.0033784 k( 34) = ( 0.5000000 0.1086957 0.0000000), wk = 0.0033784 k( 35) = ( 0.5000000 0.1304348 0.0000000), wk = 0.0033784 k( 36) = ( 0.5000000 0.1521739 0.0000000), wk = 0.0033784 k( 37) = ( 0.5000000 0.1739130 -0.0000000), wk = 0.0033784 k( 38) = ( 0.5000000 0.1956522 0.0000000), wk = 0.0033784 k( 39) = ( 0.5000000 0.2173913 0.0000000), wk = 0.0033784 k( 40) = ( 0.5000000 0.2391304 0.0000000), wk = 0.0033784 k( 41) = ( 0.5000000 0.2608696 -0.0000000), wk = 0.0033784 k( 42) = ( 0.5000000 0.2826087 0.0000000), wk = 0.0033784 k( 43) = ( 0.5000000 0.3043478 0.0000000), wk = 0.0033784 k( 44) = ( 0.5000000 0.3260870 0.0000000), wk = 0.0033784 k( 45) = ( 0.5000000 0.3478261 0.0000000), wk = 0.0033784 k( 46) = ( 0.5000000 0.3695652 -0.0000000), wk = 0.0033784 k( 47) = ( 0.5000000 0.3913044 0.0000000), wk = 0.0033784 k( 48) = ( 0.5000000 0.4130435 0.0000000), wk = 0.0033784 k( 49) = ( 0.5000000 0.4347826 0.0000000), wk = 0.0033784 k( 50) = ( 0.5000000 0.4565217 0.0000000), wk = 0.0033784 k( 51) = ( 0.5000000 0.4782609 0.0000000), wk = 0.0033784 k( 52) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033784 k( 53) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033784 k( 54) = ( 0.4814815 0.5000000 0.0000000), wk = 0.0033784 k( 55) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0033784 k( 56) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0033784 k( 57) = ( 0.4259259 0.5000000 0.0000000), wk = 0.0033784 k( 58) = ( 0.4074074 0.5000000 0.0000000), wk = 0.0033784 k( 59) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0033784 k( 60) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0033784 k( 61) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0033784 k( 62) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0033784 k( 63) = ( 0.3148148 0.5000000 0.0000000), wk = 0.0033784 k( 64) = ( 0.2962963 0.5000000 0.0000000), wk = 0.0033784 k( 65) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0033784 k( 66) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0033784 k( 67) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0033784 k( 68) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0033784 k( 69) = ( 0.2037037 0.5000000 0.0000000), wk = 0.0033784 k( 70) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0033784 k( 71) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033784 k( 72) = ( 0.1481482 0.5000000 0.0000000), wk = 0.0033784 k( 73) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0033784 k( 74) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0033784 k( 75) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0033784 k( 76) = ( 0.0740741 0.5000000 0.0000000), wk = 0.0033784 k( 77) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0033784 k( 78) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0033784 k( 79) = ( 0.0185185 0.5000000 0.0000000), wk = 0.0033784 k( 80) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033784 k( 81) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033784 k( 82) = ( 0.0000000 0.4782609 0.0000000), wk = 0.0033784 k( 83) = ( 0.0000000 0.4565217 0.0000000), wk = 0.0033784 k( 84) = ( 0.0000000 0.4347826 0.0000000), wk = 0.0033784 k( 85) = ( 0.0000000 0.4130435 0.0000000), wk = 0.0033784 k( 86) = ( 0.0000000 0.3913044 0.0000000), wk = 0.0033784 k( 87) = ( 0.0000000 0.3695652 -0.0000000), wk = 0.0033784 k( 88) = ( 0.0000000 0.3478261 0.0000000), wk = 0.0033784 k( 89) = ( 0.0000000 0.3260870 -0.0000000), wk = 0.0033784 k( 90) = ( 0.0000000 0.3043478 0.0000000), wk = 0.0033784 k( 91) = ( 0.0000000 0.2826087 0.0000000), wk = 0.0033784 k( 92) = ( 0.0000000 0.2608696 0.0000000), wk = 0.0033784 k( 93) = ( 0.0000000 0.2391304 0.0000000), wk = 0.0033784 k( 94) = ( 0.0000000 0.2173913 0.0000000), wk = 0.0033784 k( 95) = ( 0.0000000 0.1956522 0.0000000), wk = 0.0033784 k( 96) = ( 0.0000000 0.1739130 0.0000000), wk = 0.0033784 k( 97) = ( 0.0000000 0.1521739 0.0000000), wk = 0.0033784 k( 98) = ( 0.0000000 0.1304348 -0.0000000), wk = 0.0033784 k( 99) = ( 0.0000000 0.1086957 0.0000000), wk = 0.0033784 k( 100) = ( 0.0000000 0.0869565 0.0000000), wk = 0.0033784 k( 101) = ( 0.0000000 0.0652174 -0.0000000), wk = 0.0033784 k( 102) = ( 0.0000000 0.0434783 0.0000000), wk = 0.0033784 k( 103) = ( 0.0000000 0.0217391 0.0000000), wk = 0.0033784 k( 104) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 106) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0033784 k( 107) = ( 0.0000000 0.0000000 0.0476190), wk = 0.0033784 k( 108) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0033784 k( 109) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0033784 k( 110) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0033784 k( 111) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0033784 k( 112) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033784 k( 113) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0033784 k( 114) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0033784 k( 115) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0033784 k( 116) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0033784 k( 117) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0033784 k( 118) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0033784 k( 119) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033784 k( 120) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0033784 k( 121) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0033784 k( 122) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0033784 k( 123) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0033784 k( 124) = ( 0.0000000 0.0000000 0.4523809), wk = 0.0033784 k( 125) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0033784 k( 126) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033784 k( 127) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033784 k( 128) = ( 0.0185185 -0.0000000 0.5000000), wk = 0.0033784 k( 129) = ( 0.0370370 -0.0000000 0.5000000), wk = 0.0033784 k( 130) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0033784 k( 131) = ( 0.0740741 -0.0000000 0.5000000), wk = 0.0033784 k( 132) = ( 0.0925926 0.0000000 0.5000000), wk = 0.0033784 k( 133) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0033784 k( 134) = ( 0.1296296 0.0000000 0.5000000), wk = 0.0033784 k( 135) = ( 0.1481482 0.0000000 0.5000000), wk = 0.0033784 k( 136) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0033784 k( 137) = ( 0.1851852 0.0000000 0.5000000), wk = 0.0033784 k( 138) = ( 0.2037037 0.0000000 0.5000000), wk = 0.0033784 k( 139) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0033784 k( 140) = ( 0.2407407 0.0000000 0.5000000), wk = 0.0033784 k( 141) = ( 0.2592593 0.0000000 0.5000000), wk = 0.0033784 k( 142) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0033784 k( 143) = ( 0.2962963 0.0000000 0.5000000), wk = 0.0033784 k( 144) = ( 0.3148148 -0.0000000 0.5000000), wk = 0.0033784 k( 145) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0033784 k( 146) = ( 0.3518519 0.0000000 0.5000000), wk = 0.0033784 k( 147) = ( 0.3703704 0.0000000 0.5000000), wk = 0.0033784 k( 148) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0033784 k( 149) = ( 0.4074074 0.0000000 0.5000000), wk = 0.0033784 k( 150) = ( 0.4259259 0.0000000 0.5000000), wk = 0.0033784 k( 151) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0033784 k( 152) = ( 0.4629630 0.0000000 0.5000000), wk = 0.0033784 k( 153) = ( 0.4814815 0.0000000 0.5000000), wk = 0.0033784 k( 154) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033784 k( 155) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033784 k( 156) = ( 0.5000000 0.0217391 0.5000000), wk = 0.0033784 k( 157) = ( 0.5000000 0.0434783 0.5000000), wk = 0.0033784 k( 158) = ( 0.5000000 0.0652174 0.5000000), wk = 0.0033784 k( 159) = ( 0.5000000 0.0869565 0.5000000), wk = 0.0033784 k( 160) = ( 0.5000000 0.1086957 0.5000000), wk = 0.0033784 k( 161) = ( 0.5000000 0.1304348 0.5000000), wk = 0.0033784 k( 162) = ( 0.5000000 0.1521739 0.5000000), wk = 0.0033784 k( 163) = ( 0.5000000 0.1739130 0.5000000), wk = 0.0033784 k( 164) = ( 0.5000000 0.1956522 0.5000000), wk = 0.0033784 k( 165) = ( 0.5000000 0.2173913 0.5000000), wk = 0.0033784 k( 166) = ( 0.5000000 0.2391304 0.5000000), wk = 0.0033784 k( 167) = ( 0.5000000 0.2608696 0.5000000), wk = 0.0033784 k( 168) = ( 0.5000000 0.2826087 0.5000000), wk = 0.0033784 k( 169) = ( 0.5000000 0.3043478 0.5000000), wk = 0.0033784 k( 170) = ( 0.5000000 0.3260870 0.5000000), wk = 0.0033784 k( 171) = ( 0.5000000 0.3478261 0.5000000), wk = 0.0033784 k( 172) = ( 0.5000000 0.3695652 0.5000000), wk = 0.0033784 k( 173) = ( 0.5000000 0.3913044 0.5000000), wk = 0.0033784 k( 174) = ( 0.5000000 0.4130435 0.5000000), wk = 0.0033784 k( 175) = ( 0.5000000 0.4347826 0.5000000), wk = 0.0033784 k( 176) = ( 0.5000000 0.4565217 0.5000000), wk = 0.0033784 k( 177) = ( 0.5000000 0.4782609 0.5000000), wk = 0.0033784 k( 178) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033784 k( 179) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033784 k( 180) = ( 0.4814815 0.5000000 0.5000000), wk = 0.0033784 k( 181) = ( 0.4629630 0.5000000 0.5000000), wk = 0.0033784 k( 182) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0033784 k( 183) = ( 0.4259259 0.5000000 0.5000000), wk = 0.0033784 k( 184) = ( 0.4074074 0.5000000 0.5000000), wk = 0.0033784 k( 185) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0033784 k( 186) = ( 0.3703704 0.5000000 0.5000000), wk = 0.0033784 k( 187) = ( 0.3518519 0.5000000 0.5000000), wk = 0.0033784 k( 188) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0033784 k( 189) = ( 0.3148148 0.5000000 0.5000000), wk = 0.0033784 k( 190) = ( 0.2962963 0.5000000 0.5000000), wk = 0.0033784 k( 191) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0033784 k( 192) = ( 0.2592593 0.5000000 0.5000000), wk = 0.0033784 k( 193) = ( 0.2407407 0.5000000 0.5000000), wk = 0.0033784 k( 194) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0033784 k( 195) = ( 0.2037037 0.5000000 0.5000000), wk = 0.0033784 k( 196) = ( 0.1851852 0.5000000 0.5000000), wk = 0.0033784 k( 197) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0033784 k( 198) = ( 0.1481482 0.5000000 0.5000000), wk = 0.0033784 k( 199) = ( 0.1296296 0.5000000 0.5000000), wk = 0.0033784 k( 200) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0033784 k( 201) = ( 0.0925926 0.5000000 0.5000000), wk = 0.0033784 k( 202) = ( 0.0740741 0.5000000 0.5000000), wk = 0.0033784 k( 203) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0033784 k( 204) = ( 0.0370370 0.5000000 0.5000000), wk = 0.0033784 k( 205) = ( 0.0185185 0.5000000 0.5000000), wk = 0.0033784 k( 206) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033784 k( 207) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033784 k( 208) = ( 0.0000000 0.4782609 0.5000000), wk = 0.0033784 k( 209) = ( 0.0000000 0.4565217 0.5000000), wk = 0.0033784 k( 210) = ( 0.0000000 0.4347826 0.5000000), wk = 0.0033784 k( 211) = ( 0.0000000 0.4130435 0.5000000), wk = 0.0033784 k( 212) = ( 0.0000000 0.3913044 0.5000000), wk = 0.0033784 k( 213) = ( 0.0000000 0.3695652 0.5000000), wk = 0.0033784 k( 214) = ( 0.0000000 0.3478261 0.5000000), wk = 0.0033784 k( 215) = ( 0.0000000 0.3260870 0.5000000), wk = 0.0033784 k( 216) = ( 0.0000000 0.3043478 0.5000000), wk = 0.0033784 k( 217) = ( 0.0000000 0.2826087 0.5000000), wk = 0.0033784 k( 218) = ( 0.0000000 0.2608696 0.5000000), wk = 0.0033784 k( 219) = ( 0.0000000 0.2391304 0.5000000), wk = 0.0033784 k( 220) = ( 0.0000000 0.2173913 0.5000000), wk = 0.0033784 k( 221) = ( 0.0000000 0.1956522 0.5000000), wk = 0.0033784 k( 222) = ( 0.0000000 0.1739130 0.5000000), wk = 0.0033784 k( 223) = ( 0.0000000 0.1521739 0.5000000), wk = 0.0033784 k( 224) = ( 0.0000000 0.1304348 0.5000000), wk = 0.0033784 k( 225) = ( 0.0000000 0.1086957 0.5000000), wk = 0.0033784 k( 226) = ( 0.0000000 0.0869565 0.5000000), wk = 0.0033784 k( 227) = ( 0.0000000 0.0652174 0.5000000), wk = 0.0033784 k( 228) = ( 0.0000000 0.0434783 0.5000000), wk = 0.0033784 k( 229) = ( 0.0000000 0.0217391 0.5000000), wk = 0.0033784 k( 230) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033784 k( 231) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033784 k( 232) = ( 0.0000000 0.5000000 0.0238095), wk = 0.0033784 k( 233) = ( 0.0000000 0.5000000 0.0476190), wk = 0.0033784 k( 234) = ( 0.0000000 0.5000000 0.0714286), wk = 0.0033784 k( 235) = ( 0.0000000 0.5000000 0.0952381), wk = 0.0033784 k( 236) = ( 0.0000000 0.5000000 0.1190476), wk = 0.0033784 k( 237) = ( 0.0000000 0.5000000 0.1428571), wk = 0.0033784 k( 238) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0033784 k( 239) = ( 0.0000000 0.5000000 0.1904762), wk = 0.0033784 k( 240) = ( 0.0000000 0.5000000 0.2142857), wk = 0.0033784 k( 241) = ( 0.0000000 0.5000000 0.2380952), wk = 0.0033784 k( 242) = ( 0.0000000 0.5000000 0.2619048), wk = 0.0033784 k( 243) = ( 0.0000000 0.5000000 0.2857143), wk = 0.0033784 k( 244) = ( 0.0000000 0.5000000 0.3095238), wk = 0.0033784 k( 245) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0033784 k( 246) = ( 0.0000000 0.5000000 0.3571429), wk = 0.0033784 k( 247) = ( 0.0000000 0.5000000 0.3809524), wk = 0.0033784 k( 248) = ( 0.0000000 0.5000000 0.4047619), wk = 0.0033784 k( 249) = ( 0.0000000 0.5000000 0.4285714), wk = 0.0033784 k( 250) = ( 0.0000000 0.5000000 0.4523809), wk = 0.0033784 k( 251) = ( 0.0000000 0.5000000 0.4761905), wk = 0.0033784 k( 252) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033784 k( 253) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033784 k( 254) = ( 0.5000000 0.0000000 0.4761905), wk = 0.0033784 k( 255) = ( 0.5000000 0.0000000 0.4523809), wk = 0.0033784 k( 256) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0033784 k( 257) = ( 0.5000000 0.0000000 0.4047619), wk = 0.0033784 k( 258) = ( 0.5000000 0.0000000 0.3809524), wk = 0.0033784 k( 259) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0033784 k( 260) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0033784 k( 261) = ( 0.5000000 0.0000000 0.3095238), wk = 0.0033784 k( 262) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0033784 k( 263) = ( 0.5000000 0.0000000 0.2619048), wk = 0.0033784 k( 264) = ( 0.5000000 0.0000000 0.2380952), wk = 0.0033784 k( 265) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0033784 k( 266) = ( 0.5000000 0.0000000 0.1904762), wk = 0.0033784 k( 267) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0033784 k( 268) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0033784 k( 269) = ( 0.5000000 0.0000000 0.1190476), wk = 0.0033784 k( 270) = ( 0.5000000 0.0000000 0.0952381), wk = 0.0033784 k( 271) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0033784 k( 272) = ( 0.5000000 0.0000000 0.0476191), wk = 0.0033784 k( 273) = ( 0.5000000 0.0000000 0.0238095), wk = 0.0033784 k( 274) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033784 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033784 k( 276) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0033784 k( 277) = ( 0.5000000 0.5000000 0.0476191), wk = 0.0033784 k( 278) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0033784 k( 279) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0033784 k( 280) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0033784 k( 281) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0033784 k( 282) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033784 k( 283) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0033784 k( 284) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0033784 k( 285) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0033784 k( 286) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0033784 k( 287) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0033784 k( 288) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0033784 k( 289) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033784 k( 290) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0033784 k( 291) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0033784 k( 292) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0033784 k( 293) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0033784 k( 294) = ( 0.5000000 0.5000000 0.4523809), wk = 0.0033784 k( 295) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0033784 k( 296) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033784 Dense grid: 120187 G-vectors FFT dimensions: ( 54, 64, 72) Smooth grid: 90687 G-vectors FFT dimensions: ( 48, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 340, 24) NL pseudopotentials 0.08 Mb ( 170, 32) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1671) G-vector shells 0.01 Mb ( 854) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 340, 96) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 32, 2, 24) The potential is recalculated from file : ./H2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.9 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.6 secs Computing kpt #: 11 total cpu time spent up to now is 6.1 secs Computing kpt #: 12 total cpu time spent up to now is 6.5 secs Computing kpt #: 13 total cpu time spent up to now is 7.0 secs Computing kpt #: 14 total cpu time spent up to now is 7.5 secs Computing kpt #: 15 total cpu time spent up to now is 7.9 secs Computing kpt #: 16 total cpu time spent up to now is 8.3 secs Computing kpt #: 17 total cpu time spent up to now is 8.7 secs Computing kpt #: 18 total cpu time spent up to now is 9.0 secs Computing kpt #: 19 total cpu time spent up to now is 9.3 secs Computing kpt #: 20 total cpu time spent up to now is 9.6 secs Computing kpt #: 21 total cpu time spent up to now is 9.9 secs Computing kpt #: 22 total cpu time spent up to now is 10.2 secs Computing kpt #: 23 total cpu time spent up to now is 10.5 secs Computing kpt #: 24 total cpu time spent up to now is 10.8 secs Computing kpt #: 25 total cpu time spent up to now is 11.1 secs Computing kpt #: 26 total cpu time spent up to now is 11.3 secs Computing kpt #: 27 total cpu time spent up to now is 11.6 secs Computing kpt #: 28 total cpu time spent up to now is 11.9 secs Computing kpt #: 29 total cpu time spent up to now is 12.2 secs Computing kpt #: 30 total cpu time spent up to now is 12.4 secs Computing kpt #: 31 total cpu time spent up to now is 12.7 secs Computing kpt #: 32 total cpu time spent up to now is 13.0 secs Computing kpt #: 33 total cpu time spent up to now is 13.3 secs Computing kpt #: 34 total cpu time spent up to now is 13.6 secs Computing kpt #: 35 total cpu time spent up to now is 13.8 secs Computing kpt #: 36 total cpu time spent up to now is 14.1 secs Computing kpt #: 37 total cpu time spent up to now is 14.4 secs Computing kpt #: 38 total cpu time spent up to now is 14.7 secs Computing kpt #: 39 total cpu time spent up to now is 15.0 secs Computing kpt #: 40 total cpu time spent up to now is 15.3 secs Computing kpt #: 41 total cpu time spent up to now is 15.6 secs Computing kpt #: 42 total cpu time spent up to now is 15.9 secs Computing kpt #: 43 total cpu time spent up to now is 16.2 secs Computing kpt #: 44 total cpu time spent up to now is 16.6 secs Computing kpt #: 45 total cpu time spent up to now is 16.9 secs Computing kpt #: 46 total cpu time spent up to now is 17.2 secs Computing kpt #: 47 total cpu time spent up to now is 17.5 secs Computing kpt #: 48 total cpu time spent up to now is 17.8 secs Computing kpt #: 49 total cpu time spent up to now is 18.2 secs Computing kpt #: 50 total cpu time spent up to now is 18.5 secs Computing kpt #: 51 total cpu time spent up to now is 18.8 secs Computing kpt #: 52 total cpu time spent up to now is 19.2 secs Computing kpt #: 53 total cpu time spent up to now is 19.5 secs Computing kpt #: 54 total cpu time spent up to now is 19.8 secs Computing kpt #: 55 total cpu time spent up to now is 20.1 secs Computing kpt #: 56 total cpu time spent up to now is 20.4 secs Computing kpt #: 57 total cpu time spent up to now is 20.7 secs Computing kpt #: 58 total cpu time spent up to now is 21.1 secs Computing kpt #: 59 total cpu time spent up to now is 21.5 secs Computing kpt #: 60 total cpu time spent up to now is 21.8 secs Computing kpt #: 61 total cpu time spent up to now is 22.0 secs Computing kpt #: 62 total cpu time spent up to now is 22.3 secs Computing kpt #: 63 total cpu time spent up to now is 22.6 secs Computing kpt #: 64 total cpu time spent up to now is 22.9 secs Computing kpt #: 65 total cpu time spent up to now is 23.2 secs Computing kpt #: 66 total cpu time spent up to now is 23.5 secs Computing kpt #: 67 total cpu time spent up to now is 23.8 secs Computing kpt #: 68 total cpu time spent up to now is 24.1 secs Computing kpt #: 69 total cpu time spent up to now is 24.4 secs Computing kpt #: 70 total cpu time spent up to now is 24.7 secs Computing kpt #: 71 total cpu time spent up to now is 24.9 secs Computing kpt #: 72 total cpu time spent up to now is 25.3 secs Computing kpt #: 73 total cpu time spent up to now is 25.5 secs Computing kpt #: 74 total cpu time spent up to now is 25.8 secs Computing kpt #: 75 total cpu time spent up to now is 26.1 secs Computing kpt #: 76 total cpu time spent up to now is 26.4 secs Computing kpt #: 77 total cpu time spent up to now is 26.7 secs Computing kpt #: 78 total cpu time spent up to now is 27.0 secs Computing kpt #: 79 total cpu time spent up to now is 27.3 secs Computing kpt #: 80 total cpu time spent up to now is 27.6 secs Computing kpt #: 81 total cpu time spent up to now is 27.9 secs Computing kpt #: 82 total cpu time spent up to now is 28.2 secs Computing kpt #: 83 total cpu time spent up to now is 28.4 secs Computing kpt #: 84 total cpu time spent up to now is 28.7 secs Computing kpt #: 85 total cpu time spent up to now is 29.0 secs Computing kpt #: 86 total cpu time spent up to now is 29.3 secs Computing kpt #: 87 total cpu time spent up to now is 29.5 secs Computing kpt #: 88 total cpu time spent up to now is 29.8 secs Computing kpt #: 89 total cpu time spent up to now is 30.1 secs Computing kpt #: 90 total cpu time spent up to now is 30.4 secs Computing kpt #: 91 total cpu time spent up to now is 30.7 secs Computing kpt #: 92 total cpu time spent up to now is 31.0 secs Computing kpt #: 93 total cpu time spent up to now is 31.3 secs Computing kpt #: 94 total cpu time spent up to now is 31.5 secs Computing kpt #: 95 total cpu time spent up to now is 31.9 secs Computing kpt #: 96 total cpu time spent up to now is 32.2 secs Computing kpt #: 97 total cpu time spent up to now is 32.5 secs Computing kpt #: 98 total cpu time spent up to now is 33.0 secs Computing kpt #: 99 total cpu time spent up to now is 33.4 secs Computing kpt #: 100 total cpu time spent up to now is 33.9 secs Computing kpt #: 101 total cpu time spent up to now is 34.4 secs Computing kpt #: 102 total cpu time spent up to now is 34.9 secs Computing kpt #: 103 total cpu time spent up to now is 35.4 secs Computing kpt #: 104 total cpu time spent up to now is 35.9 secs Computing kpt #: 105 total cpu time spent up to now is 36.3 secs Computing kpt #: 106 total cpu time spent up to now is 36.8 secs Computing kpt #: 107 total cpu time spent up to now is 37.2 secs Computing kpt #: 108 total cpu time spent up to now is 37.6 secs Computing kpt #: 109 total cpu time spent up to now is 38.0 secs Computing kpt #: 110 total cpu time spent up to now is 38.4 secs Computing kpt #: 111 total cpu time spent up to now is 38.7 secs Computing kpt #: 112 total cpu time spent up to now is 39.0 secs Computing kpt #: 113 total cpu time spent up to now is 39.3 secs Computing kpt #: 114 total cpu time spent up to now is 39.6 secs Computing kpt #: 115 total cpu time spent up to now is 39.9 secs Computing kpt #: 116 total cpu time spent up to now is 40.1 secs Computing kpt #: 117 total cpu time spent up to now is 40.4 secs Computing kpt #: 118 total cpu time spent up to now is 40.8 secs Computing kpt #: 119 total cpu time spent up to now is 41.0 secs Computing kpt #: 120 total cpu time spent up to now is 41.4 secs Computing kpt #: 121 total cpu time spent up to now is 41.7 secs Computing kpt #: 122 total cpu time spent up to now is 42.1 secs Computing kpt #: 123 total cpu time spent up to now is 42.5 secs Computing kpt #: 124 total cpu time spent up to now is 42.9 secs Computing kpt #: 125 total cpu time spent up to now is 43.3 secs Computing kpt #: 126 total cpu time spent up to now is 43.8 secs Computing kpt #: 127 total cpu time spent up to now is 44.2 secs Computing kpt #: 128 total cpu time spent up to now is 44.6 secs Computing kpt #: 129 total cpu time spent up to now is 45.1 secs Computing kpt #: 130 total cpu time spent up to now is 45.5 secs Computing kpt #: 131 total cpu time spent up to now is 45.9 secs Computing kpt #: 132 total cpu time spent up to now is 46.3 secs Computing kpt #: 133 total cpu time spent up to now is 46.7 secs Computing kpt #: 134 total cpu time spent up to now is 47.1 secs Computing kpt #: 135 total cpu time spent up to now is 47.5 secs Computing kpt #: 136 total cpu time spent up to now is 47.9 secs Computing kpt #: 137 total cpu time spent up to now is 48.3 secs Computing kpt #: 138 total cpu time spent up to now is 48.7 secs Computing kpt #: 139 total cpu time spent up to now is 49.1 secs Computing kpt #: 140 total cpu time spent up to now is 49.5 secs Computing kpt #: 141 total cpu time spent up to now is 49.8 secs Computing kpt #: 142 total cpu time spent up to now is 50.1 secs Computing kpt #: 143 total cpu time spent up to now is 50.4 secs Computing kpt #: 144 total cpu time spent up to now is 50.6 secs Computing kpt #: 145 total cpu time spent up to now is 50.9 secs Computing kpt #: 146 total cpu time spent up to now is 51.2 secs Computing kpt #: 147 total cpu time spent up to now is 51.5 secs Computing kpt #: 148 total cpu time spent up to now is 51.8 secs Computing kpt #: 149 total cpu time spent up to now is 52.0 secs Computing kpt #: 150 total cpu time spent up to now is 52.3 secs Computing kpt #: 151 total cpu time spent up to now is 52.6 secs Computing kpt #: 152 total cpu time spent up to now is 52.8 secs Computing kpt #: 153 total cpu time spent up to now is 53.1 secs Computing kpt #: 154 total cpu time spent up to now is 53.3 secs Computing kpt #: 155 total cpu time spent up to now is 53.6 secs Computing kpt #: 156 total cpu time spent up to now is 53.8 secs Computing kpt #: 157 total cpu time spent up to now is 54.1 secs Computing kpt #: 158 total cpu time spent up to now is 54.4 secs Computing kpt #: 159 total cpu time spent up to now is 54.6 secs Computing kpt #: 160 total cpu time spent up to now is 54.9 secs Computing kpt #: 161 total cpu time spent up to now is 55.2 secs Computing kpt #: 162 total cpu time spent up to now is 55.4 secs Computing kpt #: 163 total cpu time spent up to now is 55.7 secs Computing kpt #: 164 total cpu time spent up to now is 55.9 secs Computing kpt #: 165 total cpu time spent up to now is 56.2 secs Computing kpt #: 166 total cpu time spent up to now is 56.5 secs Computing kpt #: 167 total cpu time spent up to now is 56.7 secs Computing kpt #: 168 total cpu time spent up to now is 57.0 secs Computing kpt #: 169 total cpu time spent up to now is 57.2 secs Computing kpt #: 170 total cpu time spent up to now is 57.5 secs Computing kpt #: 171 total cpu time spent up to now is 57.8 secs Computing kpt #: 172 total cpu time spent up to now is 58.0 secs Computing kpt #: 173 total cpu time spent up to now is 58.3 secs Computing kpt #: 174 total cpu time spent up to now is 58.5 secs Computing kpt #: 175 total cpu time spent up to now is 58.8 secs Computing kpt #: 176 total cpu time spent up to now is 59.0 secs Computing kpt #: 177 total cpu time spent up to now is 59.3 secs Computing kpt #: 178 total cpu time spent up to now is 59.5 secs Computing kpt #: 179 total cpu time spent up to now is 59.8 secs Computing kpt #: 180 total cpu time spent up to now is 60.0 secs Computing kpt #: 181 total cpu time spent up to now is 60.3 secs Computing kpt #: 182 total cpu time spent up to now is 60.5 secs Computing kpt #: 183 total cpu time spent up to now is 60.8 secs Computing kpt #: 184 total cpu time spent up to now is 61.0 secs Computing kpt #: 185 total cpu time spent up to now is 61.3 secs Computing kpt #: 186 total cpu time spent up to now is 61.6 secs Computing kpt #: 187 total cpu time spent up to now is 61.9 secs Computing kpt #: 188 total cpu time spent up to now is 62.1 secs Computing kpt #: 189 total cpu time spent up to now is 62.4 secs Computing kpt #: 190 total cpu time spent up to now is 62.7 secs Computing kpt #: 191 total cpu time spent up to now is 63.0 secs Computing kpt #: 192 total cpu time spent up to now is 63.3 secs Computing kpt #: 193 total cpu time spent up to now is 63.6 secs Computing kpt #: 194 total cpu time spent up to now is 63.9 secs Computing kpt #: 195 total cpu time spent up to now is 64.2 secs Computing kpt #: 196 total cpu time spent up to now is 64.5 secs Computing kpt #: 197 total cpu time spent up to now is 64.9 secs Computing kpt #: 198 total cpu time spent up to now is 65.2 secs Computing kpt #: 199 total cpu time spent up to now is 65.6 secs Computing kpt #: 200 total cpu time spent up to now is 66.0 secs Computing kpt #: 201 total cpu time spent up to now is 66.3 secs Computing kpt #: 202 total cpu time spent up to now is 66.7 secs Computing kpt #: 203 total cpu time spent up to now is 67.2 secs Computing kpt #: 204 total cpu time spent up to now is 67.6 secs Computing kpt #: 205 total cpu time spent up to now is 68.1 secs Computing kpt #: 206 total cpu time spent up to now is 68.6 secs Computing kpt #: 207 total cpu time spent up to now is 69.0 secs Computing kpt #: 208 total cpu time spent up to now is 69.4 secs Computing kpt #: 209 total cpu time spent up to now is 69.8 secs Computing kpt #: 210 total cpu time spent up to now is 70.3 secs Computing kpt #: 211 total cpu time spent up to now is 70.8 secs Computing kpt #: 212 total cpu time spent up to now is 71.2 secs Computing kpt #: 213 total cpu time spent up to now is 71.7 secs Computing kpt #: 214 total cpu time spent up to now is 72.2 secs Computing kpt #: 215 total cpu time spent up to now is 72.7 secs Computing kpt #: 216 total cpu time spent up to now is 73.2 secs Computing kpt #: 217 total cpu time spent up to now is 73.7 secs Computing kpt #: 218 total cpu time spent up to now is 74.1 secs Computing kpt #: 219 total cpu time spent up to now is 74.6 secs Computing kpt #: 220 total cpu time spent up to now is 75.1 secs Computing kpt #: 221 total cpu time spent up to now is 75.6 secs Computing kpt #: 222 total cpu time spent up to now is 76.1 secs Computing kpt #: 223 total cpu time spent up to now is 76.5 secs Computing kpt #: 224 total cpu time spent up to now is 77.1 secs Computing kpt #: 225 total cpu time spent up to now is 77.6 secs Computing kpt #: 226 total cpu time spent up to now is 78.1 secs Computing kpt #: 227 total cpu time spent up to now is 78.6 secs Computing kpt #: 228 total cpu time spent up to now is 79.1 secs Computing kpt #: 229 total cpu time spent up to now is 79.5 secs Computing kpt #: 230 total cpu time spent up to now is 79.9 secs Computing kpt #: 231 total cpu time spent up to now is 80.2 secs Computing kpt #: 232 total cpu time spent up to now is 80.5 secs Computing kpt #: 233 total cpu time spent up to now is 80.8 secs Computing kpt #: 234 total cpu time spent up to now is 81.1 secs Computing kpt #: 235 total cpu time spent up to now is 81.3 secs Computing kpt #: 236 total cpu time spent up to now is 81.6 secs Computing kpt #: 237 total cpu time spent up to now is 81.9 secs Computing kpt #: 238 total cpu time spent up to now is 82.2 secs Computing kpt #: 239 total cpu time spent up to now is 82.5 secs Computing kpt #: 240 total cpu time spent up to now is 82.7 secs Computing kpt #: 241 total cpu time spent up to now is 83.0 secs Computing kpt #: 242 total cpu time spent up to now is 83.3 secs Computing kpt #: 243 total cpu time spent up to now is 83.6 secs Computing kpt #: 244 total cpu time spent up to now is 83.9 secs Computing kpt #: 245 total cpu time spent up to now is 84.4 secs Computing kpt #: 246 total cpu time spent up to now is 84.9 secs Computing kpt #: 247 total cpu time spent up to now is 85.4 secs Computing kpt #: 248 total cpu time spent up to now is 85.9 secs Computing kpt #: 249 total cpu time spent up to now is 86.4 secs Computing kpt #: 250 total cpu time spent up to now is 86.9 secs Computing kpt #: 251 total cpu time spent up to now is 87.3 secs Computing kpt #: 252 total cpu time spent up to now is 87.8 secs Computing kpt #: 253 total cpu time spent up to now is 88.0 secs Computing kpt #: 254 total cpu time spent up to now is 88.3 secs Computing kpt #: 255 total cpu time spent up to now is 88.5 secs Computing kpt #: 256 total cpu time spent up to now is 88.8 secs Computing kpt #: 257 total cpu time spent up to now is 89.1 secs Computing kpt #: 258 total cpu time spent up to now is 89.4 secs Computing kpt #: 259 total cpu time spent up to now is 89.6 secs Computing kpt #: 260 total cpu time spent up to now is 89.9 secs Computing kpt #: 261 total cpu time spent up to now is 90.3 secs Computing kpt #: 262 total cpu time spent up to now is 90.8 secs Computing kpt #: 263 total cpu time spent up to now is 91.3 secs Computing kpt #: 264 total cpu time spent up to now is 91.7 secs Computing kpt #: 265 total cpu time spent up to now is 92.0 secs Computing kpt #: 266 total cpu time spent up to now is 92.3 secs Computing kpt #: 267 total cpu time spent up to now is 92.6 secs Computing kpt #: 268 total cpu time spent up to now is 93.0 secs Computing kpt #: 269 total cpu time spent up to now is 93.3 secs Computing kpt #: 270 total cpu time spent up to now is 93.7 secs Computing kpt #: 271 total cpu time spent up to now is 94.1 secs Computing kpt #: 272 total cpu time spent up to now is 94.4 secs Computing kpt #: 273 total cpu time spent up to now is 94.7 secs Computing kpt #: 274 total cpu time spent up to now is 95.0 secs Computing kpt #: 275 total cpu time spent up to now is 95.3 secs Computing kpt #: 276 total cpu time spent up to now is 95.6 secs Computing kpt #: 277 total cpu time spent up to now is 96.0 secs Computing kpt #: 278 total cpu time spent up to now is 96.4 secs Computing kpt #: 279 total cpu time spent up to now is 96.9 secs Computing kpt #: 280 total cpu time spent up to now is 97.3 secs Computing kpt #: 281 total cpu time spent up to now is 97.7 secs Computing kpt #: 282 total cpu time spent up to now is 98.3 secs Computing kpt #: 283 total cpu time spent up to now is 98.8 secs Computing kpt #: 284 total cpu time spent up to now is 99.1 secs Computing kpt #: 285 total cpu time spent up to now is 99.5 secs Computing kpt #: 286 total cpu time spent up to now is 99.7 secs Computing kpt #: 287 total cpu time spent up to now is 100.0 secs Computing kpt #: 288 total cpu time spent up to now is 100.3 secs Computing kpt #: 289 total cpu time spent up to now is 100.6 secs Computing kpt #: 290 total cpu time spent up to now is 100.8 secs Computing kpt #: 291 total cpu time spent up to now is 101.1 secs Computing kpt #: 292 total cpu time spent up to now is 101.4 secs Computing kpt #: 293 total cpu time spent up to now is 101.6 secs Computing kpt #: 294 total cpu time spent up to now is 101.9 secs Computing kpt #: 295 total cpu time spent up to now is 102.1 secs Computing kpt #: 296 total cpu time spent up to now is 102.4 secs ethr = 6.25E-08, avg # of iterations = 20.9 total cpu time spent up to now is 102.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11377 PWs) bands (ev): -11.5584 -11.5584 -11.2290 -11.2290 -11.1849 -11.1849 -10.8879 -10.8879 -4.2423 -4.2423 -3.8300 -3.8300 -3.6686 -3.6686 -3.4183 -3.4183 -3.3968 -3.3968 -3.2000 -3.2000 -2.9256 -2.9256 -2.9204 -2.9204 k = 0.0185-0.0000-0.0000 ( 11377 PWs) bands (ev): -11.5580 -11.5580 -11.2287 -11.2287 -11.1852 -11.1852 -10.8881 -10.8881 -4.2417 -4.2417 -3.8312 -3.8312 -3.6684 -3.6684 -3.4186 -3.4186 -3.3978 -3.3978 -3.2024 -3.2024 -2.9249 -2.9249 -2.9196 -2.9196 k = 0.0370-0.0000-0.0000 ( 11379 PWs) bands (ev): -11.5570 -11.5570 -11.2278 -11.2278 -11.1861 -11.1861 -10.8889 -10.8889 -4.2399 -4.2399 -3.8346 -3.8346 -3.6677 -3.6677 -3.4194 -3.4194 -3.4008 -3.4008 -3.2096 -3.2096 -2.9228 -2.9228 -2.9172 -2.9172 k = 0.0556-0.0000-0.0000 ( 11391 PWs) bands (ev): -11.5554 -11.5554 -11.2263 -11.2263 -11.1875 -11.1875 -10.8903 -10.8903 -4.2369 -4.2369 -3.8404 -3.8404 -3.6666 -3.6666 -3.4208 -3.4208 -3.4056 -3.4056 -3.2213 -3.2213 -2.9193 -2.9134 -2.9134 -2.9013 k = 0.0741-0.0000-0.0000 ( 11387 PWs) bands (ev): -11.5530 -11.5530 -11.2242 -11.2242 -11.1895 -11.1895 -10.8921 -10.8921 -4.2327 -4.2327 -3.8480 -3.8480 -3.6652 -3.6652 -3.4226 -3.4226 -3.4121 -3.4121 -3.2372 -3.2372 -2.9147 -2.9093 -2.9093 -2.9082 k = 0.0926-0.0000-0.0000 ( 11385 PWs) bands (ev): -11.5500 -11.5500 -11.2215 -11.2215 -11.1920 -11.1920 -10.8945 -10.8945 -4.2274 -4.2274 -3.8573 -3.8573 -3.6636 -3.6636 -3.4248 -3.4248 -3.4199 -3.4199 -3.2569 -3.2569 -2.9193 -2.9193 -2.9018 -2.9017 k = 0.1111-0.0000-0.0000 ( 11385 PWs) bands (ev): -11.5464 -11.5464 -11.2182 -11.2182 -11.1951 -11.1951 -10.8974 -10.8974 -4.2209 -4.2209 -3.8680 -3.8680 -3.6620 -3.6620 -3.4289 -3.4289 -3.4271 -3.4271 -3.2801 -3.2801 -2.9313 -2.9313 -2.9023 -2.8942 k = 0.1296-0.0000-0.0000 ( 11382 PWs) bands (ev): -11.5421 -11.5421 -11.2143 -11.2143 -11.1988 -11.1988 -10.9008 -10.9008 -4.2133 -4.2133 -3.8797 -3.8797 -3.6606 -3.6606 -3.4387 -3.4387 -3.4296 -3.4296 -3.3063 -3.3063 -2.9449 -2.9449 -2.8949 -2.8858 k = 0.1481-0.0000-0.0000 ( 11360 PWs) bands (ev): -11.5372 -11.5372 -11.2099 -11.2099 -11.2029 -11.2029 -10.9047 -10.9047 -4.2045 -4.2045 -3.8921 -3.8921 -3.6596 -3.6596 -3.4491 -3.4491 -3.4319 -3.4319 -3.3351 -3.3351 -2.9598 -2.9598 -2.8866 -2.8866 k = 0.1667-0.0000-0.0000 ( 11354 PWs) bands (ev): -11.5317 -11.5317 -11.2076 -11.2076 -11.2049 -11.2049 -10.9091 -10.9091 -4.1947 -4.1947 -3.9049 -3.9049 -3.6594 -3.6594 -3.4597 -3.4597 -3.4340 -3.4340 -3.3661 -3.3661 -2.9759 -2.9759 -2.8777 -2.8777 k = 0.1852-0.0000-0.0000 ( 11360 PWs) bands (ev): -11.5256 -11.5256 -11.2129 -11.2129 -11.1994 -11.1994 -10.9139 -10.9139 -4.1839 -4.1839 -3.9176 -3.9176 -3.6602 -3.6602 -3.4702 -3.4702 -3.4356 -3.4356 -3.3989 -3.3989 -2.9927 -2.9927 -2.8682 -2.8566 k = 0.2037-0.0000-0.0000 ( 11368 PWs) bands (ev): -11.5190 -11.5190 -11.2186 -11.2186 -11.1935 -11.1935 -10.9193 -10.9193 -4.1720 -4.1720 -3.9300 -3.9300 -3.6622 -3.6622 -3.4806 -3.4806 -3.4365 -3.4365 -3.4330 -3.4330 -3.0100 -3.0100 -2.8589 -2.8583 k = 0.2222-0.0000-0.0000 ( 11364 PWs) bands (ev): -11.5119 -11.5119 -11.2249 -11.2249 -11.1870 -11.1870 -10.9251 -10.9251 -4.1592 -4.1592 -3.9418 -3.9418 -3.6659 -3.6659 -3.4904 -3.4904 -3.4680 -3.4680 -3.4368 -3.4368 -3.0272 -3.0272 -2.8612 -2.8611 k = 0.2407-0.0000-0.0000 ( 11356 PWs) bands (ev): -11.5042 -11.5042 -11.2316 -11.2316 -11.1801 -11.1801 -10.9313 -10.9313 -4.1454 -4.1454 -3.9527 -3.9527 -3.6712 -3.6712 -3.5037 -3.5037 -3.4995 -3.4995 -3.4364 -3.4364 -3.0441 -3.0441 -2.8649 -2.8649 k = 0.2593-0.0000-0.0000 ( 11366 PWs) bands (ev): -11.4961 -11.4961 -11.2388 -11.2388 -11.1728 -11.1728 -10.9379 -10.9379 -4.1309 -4.1309 -3.9625 -3.9625 -3.6784 -3.6784 -3.5396 -3.5396 -3.5077 -3.5077 -3.4355 -3.4355 -3.0601 -3.0601 -2.8700 -2.8700 k = 0.2778-0.0000-0.0000 ( 11382 PWs) bands (ev): -11.4876 -11.4876 -11.2464 -11.2464 -11.1651 -11.1651 -10.9450 -10.9450 -4.1154 -4.1154 -3.9709 -3.9709 -3.6874 -3.6874 -3.5755 -3.5755 -3.5149 -3.5149 -3.4344 -3.4344 -3.0747 -3.0747 -2.8765 -2.8765 k = 0.2963-0.0000-0.0000 ( 11384 PWs) bands (ev): -11.4786 -11.4786 -11.2545 -11.2545 -11.1570 -11.1570 -10.9525 -10.9525 -4.0992 -4.0992 -3.9777 -3.9777 -3.6981 -3.6981 -3.6111 -3.6111 -3.5209 -3.5209 -3.4335 -3.4335 -3.0874 -3.0874 -2.8845 -2.8845 k = 0.3148-0.0000-0.0000 ( 11380 PWs) bands (ev): -11.4693 -11.4693 -11.2630 -11.2630 -11.1485 -11.1485 -10.9603 -10.9603 -4.0823 -4.0823 -3.9829 -3.9829 -3.7104 -3.7104 -3.6461 -3.6461 -3.5257 -3.5257 -3.4333 -3.4333 -3.0976 -3.0976 -2.8939 -2.8939 k = 0.3333-0.0000-0.0000 ( 11382 PWs) bands (ev): -11.4596 -11.4596 -11.2718 -11.2718 -11.1398 -11.1398 -10.9684 -10.9684 -4.0647 -4.0647 -3.9861 -3.9861 -3.7242 -3.7242 -3.6802 -3.6802 -3.5291 -3.5291 -3.4341 -3.4341 -3.1050 -3.1050 -2.9047 -2.9047 k = 0.3519-0.0000-0.0000 ( 11378 PWs) bands (ev): -11.4497 -11.4497 -11.2810 -11.2810 -11.1308 -11.1308 -10.9769 -10.9769 -4.0466 -4.0466 -3.9874 -3.9874 -3.7393 -3.7393 -3.7132 -3.7132 -3.5311 -3.5311 -3.4365 -3.4365 -3.1091 -3.1091 -2.9167 -2.9167 k = 0.3704-0.0000-0.0000 ( 11362 PWs) bands (ev): -11.4395 -11.4395 -11.2905 -11.2905 -11.1215 -11.1215 -10.9857 -10.9857 -4.0279 -4.0279 -3.9867 -3.9867 -3.7556 -3.7556 -3.7450 -3.7450 -3.5316 -3.5316 -3.4404 -3.4404 -3.1098 -3.1098 -2.9298 -2.9298 k = 0.3889-0.0000-0.0000 ( 11354 PWs) bands (ev): -11.4290 -11.4290 -11.3003 -11.3003 -11.1120 -11.1120 -10.9947 -10.9947 -4.0087 -4.0087 -3.9837 -3.9837 -3.7753 -3.7753 -3.7728 -3.7728 -3.5306 -3.5306 -3.4460 -3.4460 -3.1072 -3.1072 -2.9440 -2.9440 k = 0.4074-0.0000-0.0000 ( 11338 PWs) bands (ev): -11.4183 -11.4183 -11.3104 -11.3104 -11.1023 -11.1023 -11.0039 -11.0039 -3.9892 -3.9892 -3.9786 -3.9786 -3.8039 -3.8039 -3.7908 -3.7908 -3.5282 -3.5282 -3.4530 -3.4530 -3.1013 -3.1013 -2.9591 -2.9591 k = 0.4259-0.0000-0.0000 ( 11332 PWs) bands (ev): -11.4076 -11.4076 -11.3208 -11.3208 -11.0925 -11.0925 -11.0134 -11.0134 -3.9711 -3.9711 -3.9694 -3.9694 -3.8308 -3.8308 -3.8095 -3.8095 -3.5245 -3.5245 -3.4612 -3.4612 -3.0928 -3.0928 -2.9747 -2.9747 k = 0.4444-0.0000-0.0000 ( 11332 PWs) bands (ev): -11.3967 -11.3967 -11.3313 -11.3313 -11.0826 -11.0826 -11.0230 -11.0230 -3.9614 -3.9614 -3.9493 -3.9493 -3.8559 -3.8559 -3.8287 -3.8287 -3.5194 -3.5194 -3.4701 -3.4701 -3.0818 -3.0818 -2.9909 -2.9909 k = 0.4630-0.0000-0.0000 ( 11310 PWs) bands (ev): -11.3857 -11.3857 -11.3420 -11.3420 -11.0726 -11.0726 -11.0328 -11.0328 -3.9494 -3.9494 -3.9291 -3.9291 -3.8789 -3.8789 -3.8484 -3.8484 -3.5131 -3.5131 -3.4794 -3.4794 -3.0690 -3.0690 -3.0072 -3.0072 k = 0.4815-0.0000-0.0000 ( 11316 PWs) bands (ev): -11.3747 -11.3747 -11.3528 -11.3528 -11.0626 -11.0626 -11.0427 -11.0427 -3.9351 -3.9351 -3.9088 -3.9088 -3.8998 -3.8998 -3.8683 -3.8683 -3.5057 -3.5057 -3.4887 -3.4887 -3.0548 -3.0548 -3.0235 -3.0235 k = 0.5000-0.0000-0.0000 ( 11304 PWs) bands (ev): -11.3637 -11.3637 -11.3637 -11.3637 -11.0526 -11.0526 -11.0526 -11.0526 -3.9186 -3.9186 -3.9186 -3.9186 -3.8885 -3.8885 -3.8885 -3.8885 -3.4975 -3.4975 -3.4975 -3.4975 -3.0395 -3.0395 -3.0395 -3.0395 k = 0.5000-0.0000-0.0000 ( 11304 PWs) bands (ev): -11.3637 -11.3637 -11.3637 -11.3637 -11.0526 -11.0526 -11.0526 -11.0526 -3.9186 -3.9186 -3.9186 -3.9186 -3.8885 -3.8885 -3.8885 -3.8885 -3.4975 -3.4975 -3.4975 -3.4975 -3.0395 -3.0395 -3.0395 -3.0395 k = 0.5000 0.0177-0.0000 ( 11304 PWs) bands (ev): -11.3637 -11.3637 -11.3637 -11.3637 -11.0526 -11.0526 -11.0526 -11.0526 -3.9207 -3.9207 -3.9207 -3.9207 -3.8882 -3.8882 -3.8882 -3.8882 -3.4976 -3.4976 -3.4976 -3.4976 -3.0381 -3.0381 -3.0381 -3.0381 k = 0.5000 0.0354-0.0000 ( 11312 PWs) bands (ev): -11.3637 -11.3637 -11.3637 -11.3637 -11.0526 -11.0526 -11.0526 -11.0526 -3.9267 -3.9267 -3.9267 -3.9267 -3.8874 -3.8874 -3.8874 -3.8874 -3.4980 -3.4980 -3.4980 -3.4980 -3.0339 -3.0339 -3.0339 -3.0339 k = 0.5000 0.0532-0.0000 ( 11320 PWs) bands (ev): -11.3636 -11.3636 -11.3636 -11.3636 -11.0526 -11.0526 -11.0526 -11.0526 -3.9362 -3.9362 -3.9362 -3.9362 -3.8864 -3.8864 -3.8864 -3.8864 -3.4988 -3.4988 -3.4988 -3.4988 -3.0269 -3.0269 -3.0269 -3.0268 k = 0.5000 0.0709-0.0000 ( 11326 PWs) bands (ev): -11.3635 -11.3635 -11.3635 -11.3635 -11.0526 -11.0526 -11.0526 -11.0526 -3.9486 -3.9486 -3.9486 -3.9486 -3.8853 -3.8853 -3.8853 -3.8853 -3.5004 -3.5004 -3.5004 -3.5004 -3.0170 -3.0170 -3.0170 -3.0170 k = 0.5000 0.0886-0.0000 ( 11348 PWs) bands (ev): -11.3634 -11.3634 -11.3634 -11.3634 -11.0526 -11.0526 -11.0526 -11.0526 -3.9633 -3.9633 -3.9633 -3.9633 -3.8841 -3.8841 -3.8841 -3.8841 -3.5031 -3.5031 -3.5031 -3.5031 -3.0045 -3.0045 -3.0045 -3.0045 k = 0.5000 0.1063-0.0000 ( 11344 PWs) bands (ev): -11.3632 -11.3632 -11.3632 -11.3632 -11.0526 -11.0526 -11.0526 -11.0526 -3.9797 -3.9797 -3.9797 -3.9797 -3.8827 -3.8827 -3.8827 -3.8827 -3.5069 -3.5069 -3.5069 -3.5069 -2.9894 -2.9894 -2.9894 -2.9894 k = 0.5000 0.1241-0.0000 ( 11332 PWs) bands (ev): -11.3631 -11.3631 -11.3631 -11.3631 -11.0526 -11.0526 -11.0526 -11.0526 -3.9973 -3.9973 -3.9973 -3.9973 -3.8812 -3.8812 -3.8812 -3.8812 -3.5120 -3.5120 -3.5120 -3.5120 -2.9720 -2.9720 -2.9720 -2.9720 k = 0.5000 0.1418-0.0000 ( 11346 PWs) bands (ev): -11.3629 -11.3629 -11.3629 -11.3629 -11.0526 -11.0526 -11.0526 -11.0526 -4.0157 -4.0157 -4.0157 -4.0157 -3.8797 -3.8797 -3.8797 -3.8797 -3.5182 -3.5182 -3.5182 -3.5182 -2.9527 -2.9527 -2.9527 -2.9527 k = 0.5000 0.1595-0.0000 ( 11340 PWs) bands (ev): -11.3627 -11.3627 -11.3627 -11.3627 -11.0526 -11.0526 -11.0526 -11.0526 -4.0344 -4.0344 -4.0344 -4.0344 -3.8780 -3.8780 -3.8780 -3.8780 -3.5255 -3.5255 -3.5255 -3.5255 -2.9319 -2.9319 -2.9319 -2.9319 k = 0.5000 0.1772-0.0000 ( 11342 PWs) bands (ev): -11.3625 -11.3625 -11.3625 -11.3625 -11.0526 -11.0526 -11.0526 -11.0526 -4.0531 -4.0531 -4.0531 -4.0531 -3.8762 -3.8762 -3.8762 -3.8762 -3.5335 -3.5335 -3.5335 -3.5335 -2.9100 -2.9100 -2.9100 -2.9100 k = 0.5000 0.1950-0.0000 ( 11364 PWs) bands (ev): -11.3623 -11.3623 -11.3623 -11.3623 -11.0526 -11.0526 -11.0526 -11.0526 -4.0714 -4.0714 -4.0714 -4.0714 -3.8744 -3.8744 -3.8744 -3.8744 -3.5422 -3.5422 -3.5422 -3.5422 -2.8876 -2.8876 -2.8876 -2.8876 k = 0.5000 0.2127-0.0000 ( 11380 PWs) bands (ev): -11.3621 -11.3621 -11.3621 -11.3621 -11.0526 -11.0526 -11.0526 -11.0526 -4.0890 -4.0890 -4.0890 -4.0890 -3.8726 -3.8726 -3.8726 -3.8726 -3.5511 -3.5511 -3.5511 -3.5511 -2.8651 -2.8651 -2.8651 -2.8651 k = 0.5000 0.2304-0.0000 ( 11370 PWs) bands (ev): -11.3619 -11.3619 -11.3619 -11.3619 -11.0525 -11.0525 -11.0525 -11.0525 -4.1058 -4.1058 -4.1058 -4.1058 -3.8708 -3.8708 -3.8708 -3.8708 -3.5601 -3.5601 -3.5601 -3.5601 -2.8429 -2.8429 -2.8429 -2.8429 k = 0.5000 0.2481-0.0000 ( 11360 PWs) bands (ev): -11.3617 -11.3617 -11.3617 -11.3617 -11.0525 -11.0525 -11.0525 -11.0525 -4.1214 -4.1214 -4.1214 -4.1214 -3.8690 -3.8690 -3.8690 -3.8690 -3.5689 -3.5689 -3.5689 -3.5689 -2.8215 -2.8215 -2.8215 -2.8215 k = 0.5000 0.2659-0.0000 ( 11360 PWs) bands (ev): -11.3615 -11.3615 -11.3615 -11.3615 -11.0525 -11.0525 -11.0525 -11.0525 -4.1358 -4.1358 -4.1358 -4.1358 -3.8672 -3.8672 -3.8672 -3.8672 -3.5773 -3.5773 -3.5773 -3.5773 -2.8011 -2.8011 -2.8011 -2.8011 k = 0.5000 0.2836-0.0000 ( 11364 PWs) bands (ev): -11.3613 -11.3613 -11.3613 -11.3613 -11.0525 -11.0525 -11.0525 -11.0525 -4.1488 -4.1488 -4.1488 -4.1488 -3.8656 -3.8656 -3.8656 -3.8656 -3.5852 -3.5852 -3.5852 -3.5852 -2.7823 -2.7823 -2.7823 -2.7823 k = 0.5000 0.3013-0.0000 ( 11360 PWs) bands (ev): -11.3612 -11.3612 -11.3612 -11.3612 -11.0525 -11.0525 -11.0525 -11.0525 -4.1603 -4.1603 -4.1603 -4.1603 -3.8641 -3.8641 -3.8641 -3.8641 -3.5923 -3.5923 -3.5923 -3.5923 -2.7653 -2.7653 -2.7653 -2.7653 k = 0.5000 0.3190-0.0000 ( 11362 PWs) bands (ev): -11.3610 -11.3610 -11.3610 -11.3610 -11.0525 -11.0525 -11.0525 -11.0525 -4.1702 -4.1702 -4.1702 -4.1702 -3.8627 -3.8627 -3.8627 -3.8627 -3.5986 -3.5986 -3.5986 -3.5986 -2.7503 -2.7503 -2.7503 -2.7503 k = 0.5000 0.3367-0.0000 ( 11358 PWs) bands (ev): -11.3609 -11.3609 -11.3609 -11.3609 -11.0525 -11.0525 -11.0525 -11.0525 -4.1784 -4.1784 -4.1784 -4.1784 -3.8616 -3.8616 -3.8616 -3.8616 -3.6039 -3.6039 -3.6039 -3.6039 -2.7377 -2.7377 -2.7377 -2.7377 k = 0.5000 0.3545-0.0000 ( 11358 PWs) bands (ev): -11.3608 -11.3608 -11.3608 -11.3608 -11.0524 -11.0524 -11.0524 -11.0524 -4.1848 -4.1848 -4.1848 -4.1848 -3.8606 -3.8606 -3.8606 -3.8606 -3.6081 -3.6081 -3.6081 -3.6081 -2.7277 -2.7277 -2.7277 -2.7277 k = 0.5000 0.3722-0.0000 ( 11354 PWs) bands (ev): -11.3607 -11.3607 -11.3607 -11.3607 -11.0524 -11.0524 -11.0524 -11.0524 -4.1895 -4.1895 -4.1895 -4.1895 -3.8599 -3.8599 -3.8599 -3.8599 -3.6111 -3.6111 -3.6111 -3.6111 -2.7203 -2.7203 -2.7203 -2.7203 k = 0.5000 0.3899-0.0000 ( 11360 PWs) bands (ev): -11.3607 -11.3607 -11.3607 -11.3607 -11.0524 -11.0524 -11.0524 -11.0524 -4.1922 -4.1922 -4.1922 -4.1922 -3.8595 -3.8595 -3.8595 -3.8595 -3.6130 -3.6130 -3.6130 -3.6130 -2.7159 -2.7159 -2.7159 -2.7159 k = 0.5000 0.4076-0.0000 ( 11376 PWs) bands (ev): -11.3607 -11.3607 -11.3607 -11.3607 -11.0525 -11.0525 -11.0525 -11.0525 -4.1932 -4.1932 -4.1932 -4.1932 -3.8594 -3.8594 -3.8594 -3.8594 -3.6137 -3.6137 -3.6137 -3.6137 -2.7144 -2.7144 -2.7144 -2.7144 k = 0.5000 0.4076-0.0000 ( 11376 PWs) bands (ev): -11.3607 -11.3607 -11.3607 -11.3607 -11.0525 -11.0525 -11.0525 -11.0525 -4.1932 -4.1932 -4.1932 -4.1932 -3.8594 -3.8594 -3.8594 -3.8594 -3.6137 -3.6137 -3.6137 -3.6137 -2.7144 -2.7144 -2.7144 -2.7144 k = 0.4815 0.4076-0.0000 ( 11364 PWs) bands (ev): -11.3610 -11.3610 -11.3610 -11.3610 -11.0522 -11.0522 -11.0522 -11.0522 -4.1921 -4.1921 -4.1921 -4.1921 -3.8597 -3.8597 -3.8597 -3.8597 -3.6124 -3.6124 -3.6124 -3.6124 -2.7155 -2.7155 -2.7155 -2.7155 k = 0.4630 0.4076-0.0000 ( 11366 PWs) bands (ev): -11.3619 -11.3619 -11.3619 -11.3619 -11.0515 -11.0515 -11.0515 -11.0515 -4.1887 -4.1887 -4.1887 -4.1887 -3.8608 -3.8608 -3.8608 -3.8608 -3.6088 -3.6088 -3.6088 -3.6088 -2.7190 -2.7190 -2.7190 -2.7190 k = 0.4444 0.4076-0.0000 ( 11356 PWs) bands (ev): -11.3633 -11.3633 -11.3633 -11.3633 -11.0504 -11.0504 -11.0504 -11.0504 -4.1832 -4.1832 -4.1832 -4.1832 -3.8625 -3.8625 -3.8625 -3.8625 -3.6028 -3.6028 -3.6028 -3.6028 -2.7247 -2.7247 -2.7247 -2.7247 k = 0.4259 0.4076-0.0000 ( 11352 PWs) bands (ev): -11.3653 -11.3653 -11.3653 -11.3653 -11.0489 -11.0489 -11.0489 -11.0489 -4.1755 -4.1755 -4.1755 -4.1755 -3.8649 -3.8649 -3.8649 -3.8649 -3.5944 -3.5944 -3.5944 -3.5944 -2.7326 -2.7326 -2.7326 -2.7326 k = 0.4074 0.4076-0.0000 ( 11348 PWs) bands (ev): -11.3678 -11.3678 -11.3678 -11.3678 -11.0470 -11.0470 -11.0470 -11.0470 -4.1656 -4.1656 -4.1656 -4.1656 -3.8678 -3.8678 -3.8678 -3.8678 -3.5838 -3.5838 -3.5838 -3.5838 -2.7428 -2.7428 -2.7428 -2.7428 k = 0.3889 0.4076-0.0000 ( 11332 PWs) bands (ev): -11.3707 -11.3707 -11.3707 -11.3707 -11.0448 -11.0448 -11.0448 -11.0448 -4.1535 -4.1535 -4.1535 -4.1535 -3.8713 -3.8713 -3.8713 -3.8713 -3.5709 -3.5709 -3.5709 -3.5709 -2.7551 -2.7551 -2.7551 -2.7551 k = 0.3704 0.4076-0.0000 ( 11314 PWs) bands (ev): -11.3740 -11.3740 -11.3740 -11.3740 -11.0423 -11.0423 -11.0423 -11.0423 -4.1392 -4.1392 -4.1392 -4.1392 -3.8753 -3.8753 -3.8753 -3.8753 -3.5560 -3.5560 -3.5560 -3.5560 -2.7696 -2.7696 -2.7696 -2.7696 k = 0.3519 0.4076-0.0000 ( 11312 PWs) bands (ev): -11.3776 -11.3776 -11.3776 -11.3776 -11.0396 -11.0396 -11.0396 -11.0396 -4.1229 -4.1229 -4.1229 -4.1229 -3.8797 -3.8797 -3.8797 -3.8797 -3.5391 -3.5391 -3.5391 -3.5391 -2.7863 -2.7863 -2.7863 -2.7863 k = 0.3333 0.4076-0.0000 ( 11312 PWs) bands (ev): -11.3814 -11.3814 -11.3814 -11.3814 -11.0367 -11.0367 -11.0367 -11.0367 -4.1046 -4.1046 -4.1046 -4.1046 -3.8843 -3.8843 -3.8843 -3.8843 -3.5204 -3.5204 -3.5204 -3.5204 -2.8051 -2.8051 -2.8051 -2.8051 k = 0.3148 0.4076-0.0000 ( 11304 PWs) bands (ev): -11.3855 -11.3855 -11.3855 -11.3855 -11.0336 -11.0336 -11.0336 -11.0336 -4.0842 -4.0842 -4.0842 -4.0842 -3.8892 -3.8892 -3.8892 -3.8892 -3.5000 -3.5000 -3.5000 -3.5000 -2.8260 -2.8260 -2.8260 -2.8260 k = 0.2963 0.4076-0.0000 ( 11314 PWs) bands (ev): -11.3897 -11.3897 -11.3897 -11.3897 -11.0306 -11.0306 -11.0306 -11.0306 -4.0620 -4.0620 -4.0620 -4.0620 -3.8941 -3.8941 -3.8941 -3.8941 -3.4780 -3.4780 -3.4780 -3.4780 -2.8489 -2.8489 -2.8489 -2.8489 k = 0.2778 0.4076-0.0000 ( 11314 PWs) bands (ev): -11.3939 -11.3939 -11.3939 -11.3939 -11.0275 -11.0275 -11.0275 -11.0275 -4.0381 -4.0381 -4.0381 -4.0381 -3.8988 -3.8988 -3.8988 -3.8988 -3.4547 -3.4547 -3.4547 -3.4547 -2.8739 -2.8739 -2.8739 -2.8739 k = 0.2593 0.4076-0.0000 ( 11318 PWs) bands (ev): -11.3982 -11.3982 -11.3982 -11.3982 -11.0244 -11.0244 -11.0244 -11.0244 -4.0128 -4.0128 -4.0128 -4.0128 -3.9030 -3.9030 -3.9030 -3.9030 -3.4303 -3.4303 -3.4303 -3.4303 -2.9008 -2.9008 -2.9008 -2.9008 k = 0.2407 0.4076-0.0000 ( 11322 PWs) bands (ev): -11.4024 -11.4024 -11.4024 -11.4024 -11.0214 -11.0214 -11.0214 -11.0214 -3.9871 -3.9871 -3.9871 -3.9871 -3.9059 -3.9059 -3.9059 -3.9059 -3.4049 -3.4049 -3.4049 -3.4049 -2.9296 -2.9296 -2.9296 -2.9296 k = 0.2222 0.4076-0.0000 ( 11312 PWs) bands (ev): -11.4065 -11.4065 -11.4065 -11.4065 -11.0184 -11.0184 -11.0184 -11.0184 -3.9632 -3.9632 -3.9632 -3.9632 -3.9050 -3.9050 -3.9050 -3.9050 -3.3789 -3.3789 -3.3789 -3.3789 -2.9603 -2.9603 -2.9603 -2.9603 k = 0.2037 0.4076-0.0000 ( 11312 PWs) bands (ev): -11.4104 -11.4104 -11.4104 -11.4104 -11.0156 -11.0156 -11.0156 -11.0156 -3.9471 -3.9471 -3.9471 -3.9471 -3.8945 -3.8945 -3.8945 -3.8945 -3.3524 -3.3524 -3.3524 -3.3524 -2.9926 -2.9926 -2.9926 -2.9926 k = 0.1852 0.4076-0.0000 ( 11330 PWs) bands (ev): -11.4142 -11.4142 -11.4142 -11.4142 -11.0130 -11.0130 -11.0130 -11.0130 -3.9423 -3.9423 -3.9423 -3.9423 -3.8711 -3.8711 -3.8711 -3.8711 -3.3258 -3.3258 -3.3258 -3.3258 -3.0265 -3.0265 -3.0265 -3.0265 k = 0.1667 0.4076-0.0000 ( 11352 PWs) bands (ev): -11.4177 -11.4177 -11.4177 -11.4177 -11.0105 -11.0105 -11.0105 -11.0105 -3.9431 -3.9431 -3.9431 -3.9431 -3.8403 -3.8403 -3.8403 -3.8403 -3.2994 -3.2994 -3.2994 -3.2994 -3.0616 -3.0616 -3.0616 -3.0616 k = 0.1481 0.4076-0.0000 ( 11352 PWs) bands (ev): -11.4210 -11.4210 -11.4210 -11.4210 -11.0082 -11.0082 -11.0082 -11.0082 -3.9456 -3.9456 -3.9456 -3.9456 -3.8063 -3.8063 -3.8063 -3.8063 -3.2737 -3.2737 -3.2737 -3.2737 -3.0977 -3.0977 -3.0977 -3.0977 k = 0.1296 0.4076-0.0000 ( 11334 PWs) bands (ev): -11.4239 -11.4239 -11.4239 -11.4239 -11.0062 -11.0062 -11.0062 -11.0062 -3.9486 -3.9486 -3.9486 -3.9486 -3.7705 -3.7705 -3.7705 -3.7705 -3.2495 -3.2495 -3.2495 -3.2495 -3.1340 -3.1340 -3.1340 -3.1340 k = 0.1111 0.4076-0.0000 ( 11330 PWs) bands (ev): -11.4265 -11.4265 -11.4265 -11.4265 -11.0044 -11.0044 -11.0044 -11.0044 -3.9516 -3.9516 -3.9516 -3.9516 -3.7336 -3.7336 -3.7336 -3.7336 -3.2295 -3.2295 -3.2295 -3.2295 -3.1681 -3.1681 -3.1681 -3.1681 k = 0.0926 0.4076-0.0000 ( 11318 PWs) bands (ev): -11.4288 -11.4288 -11.4288 -11.4288 -11.0028 -11.0028 -11.0028 -11.0028 -3.9543 -3.9543 -3.9543 -3.9543 -3.6963 -3.6963 -3.6963 -3.6963 -3.2291 -3.2291 -3.2291 -3.2291 -3.1844 -3.1844 -3.1844 -3.1844 k = 0.0741 0.4076-0.0000 ( 11314 PWs) bands (ev): -11.4306 -11.4306 -11.4306 -11.4306 -11.0015 -11.0015 -11.0015 -11.0015 -3.9566 -3.9566 -3.9566 -3.9566 -3.6594 -3.6594 -3.6594 -3.6594 -3.2581 -3.2581 -3.2581 -3.2581 -3.1732 -3.1732 -3.1732 -3.1732 k = 0.0556 0.4076-0.0000 ( 11322 PWs) bands (ev): -11.4321 -11.4321 -11.4321 -11.4321 -11.0005 -11.0005 -11.0005 -11.0005 -3.9585 -3.9585 -3.9585 -3.9585 -3.6242 -3.6242 -3.6242 -3.6242 -3.2920 -3.2920 -3.2920 -3.2920 -3.1585 -3.1585 -3.1585 -3.1585 k = 0.0370 0.4076-0.0000 ( 11322 PWs) bands (ev): -11.4332 -11.4332 -11.4332 -11.4332 -10.9998 -10.9998 -10.9998 -10.9998 -3.9599 -3.9599 -3.9599 -3.9599 -3.5928 -3.5928 -3.5928 -3.5928 -3.3231 -3.3231 -3.3231 -3.3231 -3.1465 -3.1465 -3.1465 -3.1465 k = 0.0185 0.4076-0.0000 ( 11306 PWs) bands (ev): -11.4338 -11.4338 -11.4338 -11.4338 -10.9994 -10.9994 -10.9994 -10.9994 -3.9607 -3.9607 -3.9607 -3.9607 -3.5695 -3.5695 -3.5695 -3.5695 -3.3464 -3.3464 -3.3464 -3.3464 -3.1387 -3.1387 -3.1387 -3.1387 k = 0.0000 0.4076-0.0000 ( 11298 PWs) bands (ev): -11.4340 -11.4340 -11.4340 -11.4340 -10.9992 -10.9992 -10.9992 -10.9992 -3.9610 -3.9610 -3.9610 -3.9610 -3.5604 -3.5604 -3.5604 -3.5604 -3.3554 -3.3554 -3.3554 -3.3554 -3.1360 -3.1360 -3.1360 -3.1360 k = 0.0000 0.4076-0.0000 ( 11298 PWs) bands (ev): -11.4340 -11.4340 -11.4340 -11.4340 -10.9992 -10.9992 -10.9992 -10.9992 -3.9610 -3.9610 -3.9610 -3.9610 -3.5604 -3.5604 -3.5604 -3.5604 -3.3554 -3.3554 -3.3554 -3.3554 -3.1360 -3.1360 -3.1360 -3.1360 k = 0.0000 0.3899-0.0000 ( 11306 PWs) bands (ev): -11.4433 -11.4433 -11.4246 -11.4246 -11.0075 -11.0075 -10.9911 -10.9911 -3.9822 -3.9822 -3.9395 -3.9395 -3.5797 -3.5797 -3.5411 -3.5411 -3.3738 -3.3738 -3.3360 -3.3360 -3.1510 -3.1510 -3.1207 -3.1207 k = 0.0000 0.3722-0.0000 ( 11298 PWs) bands (ev): -11.4523 -11.4523 -11.4150 -11.4150 -11.0160 -11.0160 -10.9831 -10.9831 -4.0029 -4.0029 -3.9177 -3.9177 -3.5988 -3.5988 -3.5219 -3.5219 -3.3909 -3.3909 -3.3155 -3.3155 -3.1656 -3.1656 -3.1052 -3.1052 k = 0.0000 0.3545-0.0000 ( 11309 PWs) bands (ev): -11.4611 -11.4611 -11.4053 -11.4053 -11.0245 -11.0245 -10.9753 -10.9753 -4.0232 -4.0232 -3.8959 -3.8959 -3.6176 -3.6176 -3.5029 -3.5029 -3.4069 -3.4069 -3.2942 -3.2942 -3.1797 -3.1797 -3.0896 -3.0896 k = 0.0000 0.3367-0.0000 ( 11311 PWs) bands (ev): -11.4697 -11.4697 -11.3955 -11.3955 -11.0332 -11.0332 -10.9676 -10.9676 -4.0428 -4.0428 -3.8740 -3.8740 -3.6360 -3.6360 -3.4843 -3.4843 -3.4214 -3.4214 -3.2722 -3.2722 -3.1932 -3.1932 -3.0740 -3.0740 k = 0.0000 0.3190-0.0000 ( 11319 PWs) bands (ev): -11.4780 -11.4780 -11.3856 -11.3856 -11.0419 -11.0419 -10.9602 -10.9602 -4.0618 -4.0618 -3.8523 -3.8523 -3.6539 -3.6539 -3.4663 -3.4663 -3.4345 -3.4345 -3.2495 -3.2495 -3.2057 -3.2057 -3.0586 -3.0586 k = 0.0000 0.3013-0.0000 ( 11331 PWs) bands (ev): -11.4861 -11.4861 -11.3757 -11.3757 -11.0506 -11.0506 -10.9531 -10.9531 -4.0801 -4.0801 -3.8310 -3.8310 -3.6713 -3.6713 -3.4491 -3.4491 -3.4461 -3.4461 -3.2263 -3.2263 -3.2173 -3.2173 -3.0433 -3.0433 k = 0.0000 0.2836-0.0000 ( 11349 PWs) bands (ev): -11.4938 -11.4938 -11.3657 -11.3657 -11.0595 -11.0595 -10.9462 -10.9462 -4.0977 -4.0977 -3.8103 -3.8103 -3.6881 -3.6881 -3.4560 -3.4560 -3.4331 -3.4331 -3.2277 -3.2277 -3.2027 -3.2027 -3.0284 -3.0284 k = 0.0000 0.2659-0.0000 ( 11361 PWs) bands (ev): -11.5011 -11.5011 -11.3557 -11.3557 -11.0683 -11.0683 -10.9397 -10.9397 -4.1144 -4.1144 -3.7903 -3.7903 -3.7042 -3.7042 -3.4641 -3.4641 -3.4185 -3.4185 -3.2364 -3.2364 -3.1789 -3.1789 -3.0137 -3.0137 k = 0.0000 0.2481-0.0000 ( 11353 PWs) bands (ev): -11.5081 -11.5081 -11.3457 -11.3457 -11.0772 -11.0772 -10.9334 -10.9334 -4.1302 -4.1302 -3.7713 -3.7713 -3.7195 -3.7195 -3.4702 -3.4702 -3.4059 -3.4059 -3.2431 -3.2431 -3.1551 -3.1551 -2.9996 -2.9996 k = 0.0000 0.2304-0.0000 ( 11369 PWs) bands (ev): -11.5147 -11.5147 -11.3358 -11.3358 -11.0861 -11.0861 -10.9275 -10.9275 -4.1451 -4.1451 -3.7536 -3.7536 -3.7340 -3.7340 -3.4744 -3.4744 -3.3956 -3.3956 -3.2476 -3.2476 -3.1314 -3.1314 -2.9860 -2.9860 k = 0.0000 0.2127-0.0000 ( 11365 PWs) bands (ev): -11.5209 -11.5209 -11.3259 -11.3259 -11.0949 -11.0949 -10.9219 -10.9219 -4.1591 -4.1591 -3.7476 -3.7476 -3.7374 -3.7374 -3.4764 -3.4764 -3.3881 -3.3881 -3.2494 -3.2494 -3.1080 -3.1080 -2.9730 -2.9730 k = 0.0000 0.1950-0.0000 ( 11361 PWs) bands (ev): -11.5267 -11.5267 -11.3160 -11.3160 -11.1038 -11.1038 -10.9167 -10.9167 -4.1721 -4.1721 -3.7604 -3.7604 -3.7230 -3.7230 -3.4762 -3.4762 -3.3833 -3.3833 -3.2486 -3.2486 -3.0852 -3.0852 -2.9608 -2.9608 k = 0.0000 0.1772-0.0000 ( 11365 PWs) bands (ev): -11.5321 -11.5321 -11.3062 -11.3062 -11.1127 -11.1127 -10.9118 -10.9118 -4.1840 -4.1840 -3.7722 -3.7722 -3.7106 -3.7106 -3.4739 -3.4739 -3.3811 -3.3811 -3.2453 -3.2453 -3.0630 -3.0630 -2.9493 -2.9493 k = 0.0000 0.1595-0.0000 ( 11367 PWs) bands (ev): -11.5369 -11.5369 -11.2965 -11.2965 -11.1215 -11.1215 -10.9074 -10.9074 -4.1949 -4.1949 -3.7829 -3.7829 -3.7001 -3.7001 -3.4697 -3.4697 -3.3810 -3.3810 -3.2403 -3.2403 -3.0417 -3.0417 -2.9386 -2.9386 k = 0.0000 0.1418-0.0000 ( 11361 PWs) bands (ev): -11.5414 -11.5414 -11.2870 -11.2870 -11.1302 -11.1302 -10.9034 -10.9034 -4.2048 -4.2048 -3.7927 -3.7927 -3.6916 -3.6916 -3.4638 -3.4638 -3.3823 -3.3823 -3.2342 -3.2342 -3.0215 -3.0215 -2.9289 -2.9289 k = 0.0000 0.1241-0.0000 ( 11369 PWs) bands (ev): -11.5453 -11.5453 -11.2776 -11.2776 -11.1389 -11.1389 -10.8998 -10.8998 -4.2135 -4.2135 -3.8013 -3.8013 -3.6849 -3.6849 -3.4567 -3.4567 -3.3845 -3.3845 -3.2277 -3.2277 -3.0025 -3.0025 -2.9202 -2.9202 k = 0.0000 0.1063-0.0000 ( 11363 PWs) bands (ev): -11.5487 -11.5487 -11.2684 -11.2684 -11.1474 -11.1474 -10.8967 -10.8967 -4.2211 -4.2211 -3.8088 -3.8088 -3.6797 -3.6797 -3.4490 -3.4490 -3.3871 -3.3871 -3.2212 -3.2212 -2.9850 -2.9850 -2.9125 -2.9125 k = 0.0000 0.0886-0.0000 ( 11373 PWs) bands (ev): -11.5517 -11.5517 -11.2594 -11.2594 -11.1558 -11.1558 -10.8940 -10.8940 -4.2275 -4.2275 -3.8153 -3.8153 -3.6758 -3.6758 -3.4411 -3.4411 -3.3897 -3.3897 -3.2152 -3.2152 -2.9692 -2.9692 -2.9059 -2.9059 k = 0.0000 0.0709-0.0000 ( 11363 PWs) bands (ev): -11.5541 -11.5541 -11.2509 -11.2509 -11.1639 -11.1639 -10.8918 -10.8918 -4.2328 -4.2328 -3.8205 -3.8205 -3.6729 -3.6729 -3.4337 -3.4337 -3.3921 -3.3921 -3.2099 -3.2099 -2.9552 -2.9552 -2.9044 -2.9044 k = 0.0000 0.0532-0.0000 ( 11379 PWs) bands (ev): -11.5560 -11.5560 -11.2429 -11.2429 -11.1715 -11.1715 -10.8901 -10.8901 -4.2370 -4.2370 -3.8247 -3.8247 -3.6709 -3.6709 -3.4273 -3.4273 -3.3941 -3.3941 -3.2057 -3.2057 -2.9434 -2.9434 -2.9111 -2.9111 k = 0.0000 0.0354-0.0000 ( 11375 PWs) bands (ev): -11.5573 -11.5573 -11.2360 -11.2360 -11.1782 -11.1782 -10.8889 -10.8889 -4.2399 -4.2399 -3.8276 -3.8276 -3.6696 -3.6696 -3.4224 -3.4224 -3.3956 -3.3956 -3.2026 -3.2026 -2.9340 -2.9340 -2.9162 -2.9162 k = 0.0000 0.0177-0.0000 ( 11373 PWs) bands (ev): -11.5581 -11.5581 -11.2310 -11.2310 -11.1831 -11.1831 -10.8881 -10.8881 -4.2417 -4.2417 -3.8294 -3.8294 -3.6689 -3.6689 -3.4193 -3.4193 -3.3965 -3.3965 -3.2007 -3.2007 -2.9278 -2.9278 -2.9193 -2.9193 k = 0.0000 0.0000 0.0000 ( 11377 PWs) bands (ev): -11.5584 -11.5584 -11.2290 -11.2290 -11.1849 -11.1849 -10.8879 -10.8879 -4.2423 -4.2423 -3.8300 -3.8300 -3.6686 -3.6686 -3.4183 -3.4183 -3.3968 -3.3968 -3.2000 -3.2000 -2.9256 -2.9256 -2.9204 -2.9204 k = 0.0000 0.0000 0.0000 ( 11377 PWs) bands (ev): -11.5584 -11.5584 -11.2290 -11.2290 -11.1849 -11.1849 -10.8879 -10.8879 -4.2423 -4.2423 -3.8300 -3.8300 -3.6686 -3.6686 -3.4183 -3.4183 -3.3968 -3.3968 -3.2000 -3.2000 -2.9256 -2.9256 -2.9204 -2.9204 k = 0.0000 0.0000 0.0181 ( 11369 PWs) bands (ev): -11.5579 -11.5579 -11.2295 -11.2295 -11.1846 -11.1846 -10.8883 -10.8883 -4.2410 -4.2410 -3.8294 -3.8294 -3.6670 -3.6670 -3.4171 -3.4171 -3.3975 -3.3975 -3.1996 -3.1996 -2.9467 -2.9467 -2.9026 -2.9026 k = 0.0000 0.0000 0.0361 ( 11357 PWs) bands (ev): -11.5567 -11.5567 -11.2311 -11.2311 -11.1834 -11.1834 -10.8897 -10.8897 -4.2372 -4.2372 -3.8278 -3.8278 -3.6619 -3.6619 -3.4136 -3.4136 -3.3996 -3.3996 -3.1984 -3.1984 -2.9732 -2.9732 -2.8925 -2.8925 k = 0.0000 0.0000 0.0542 ( 11369 PWs) bands (ev): -11.5546 -11.5546 -11.2336 -11.2336 -11.1815 -11.1815 -10.8919 -10.8919 -4.2309 -4.2309 -3.8251 -3.8251 -3.6536 -3.6536 -3.4077 -3.4077 -3.4030 -3.4030 -3.1964 -3.1964 -3.0028 -3.0028 -2.8949 -2.8949 k = 0.0000 0.0000 0.0722 ( 11371 PWs) bands (ev): -11.5517 -11.5517 -11.2371 -11.2371 -11.1789 -11.1789 -10.8951 -10.8951 -4.2220 -4.2220 -3.8214 -3.8214 -3.6419 -3.6419 -3.4077 -3.4077 -3.3996 -3.3996 -3.1936 -3.1936 -3.0351 -3.0351 -2.8981 -2.8981 k = 0.0000 0.0000 0.0903 ( 11357 PWs) bands (ev): -11.5480 -11.5480 -11.2415 -11.2415 -11.1755 -11.1755 -10.8990 -10.8990 -4.2107 -4.2107 -3.8167 -3.8167 -3.6270 -3.6270 -3.4138 -3.4138 -3.3892 -3.3892 -3.1901 -3.1901 -3.0699 -3.0699 -2.9022 -2.9022 k = 0.0000 0.0000 0.1083 ( 11359 PWs) bands (ev): -11.5434 -11.5434 -11.2469 -11.2469 -11.1714 -11.1714 -10.9038 -10.9038 -4.1970 -4.1970 -3.8109 -3.8109 -3.6089 -3.6089 -3.4210 -3.4210 -3.3766 -3.3766 -3.1858 -3.1858 -3.1069 -3.1069 -2.9072 -2.9072 k = 0.0000 0.0000 0.1264 ( 11329 PWs) bands (ev): -11.5381 -11.5381 -11.2531 -11.2531 -11.1665 -11.1665 -10.9094 -10.9094 -4.1810 -4.1810 -3.8041 -3.8041 -3.5878 -3.5878 -3.4295 -3.4295 -3.3620 -3.3620 -3.1807 -3.1807 -3.1458 -3.1458 -2.9130 -2.9130 k = 0.0000 0.0000 0.1444 ( 11341 PWs) bands (ev): -11.5320 -11.5320 -11.2602 -11.2602 -11.1610 -11.1610 -10.9158 -10.9158 -4.1626 -4.1626 -3.7963 -3.7963 -3.5636 -3.5636 -3.4391 -3.4391 -3.3454 -3.3454 -3.1863 -3.1863 -3.1750 -3.1750 -2.9197 -2.9197 k = 0.0000 0.0000 0.1625 ( 11355 PWs) bands (ev): -11.5253 -11.5253 -11.2681 -11.2681 -11.1549 -11.1549 -10.9228 -10.9228 -4.1420 -4.1420 -3.7876 -3.7876 -3.5366 -3.5366 -3.4497 -3.4497 -3.3269 -3.3269 -3.2281 -3.2281 -3.1685 -3.1685 -2.9270 -2.9270 k = 0.0000 0.0000 0.1805 ( 11349 PWs) bands (ev): -11.5178 -11.5178 -11.2767 -11.2767 -11.1480 -11.1480 -10.9306 -10.9306 -4.1193 -4.1193 -3.7780 -3.7780 -3.5068 -3.5068 -3.4613 -3.4613 -3.3067 -3.3067 -3.2710 -3.2710 -3.1615 -3.1615 -2.9351 -2.9351 k = 0.0000 0.0000 0.1986 ( 11347 PWs) bands (ev): -11.5097 -11.5097 -11.2861 -11.2861 -11.1406 -11.1406 -10.9389 -10.9389 -4.0945 -4.0945 -3.7675 -3.7675 -3.4743 -3.4743 -3.4738 -3.4738 -3.3147 -3.3147 -3.2849 -3.2849 -3.1537 -3.1537 -2.9437 -2.9437 k = 0.0000 0.0000 0.2166 ( 11325 PWs) bands (ev): -11.5009 -11.5009 -11.2960 -11.2960 -11.1327 -11.1327 -10.9478 -10.9478 -4.0678 -4.0678 -3.7562 -3.7562 -3.4871 -3.4871 -3.4395 -3.4395 -3.3590 -3.3590 -3.2616 -3.2616 -3.1454 -3.1454 -2.9529 -2.9529 k = 0.0000 0.0000 0.2347 ( 11331 PWs) bands (ev): -11.4915 -11.4915 -11.3064 -11.3064 -11.1242 -11.1242 -10.9572 -10.9572 -4.0391 -4.0391 -3.7441 -3.7441 -3.5011 -3.5011 -3.4037 -3.4037 -3.4024 -3.4024 -3.2372 -3.2372 -3.1366 -3.1366 -2.9627 -2.9627 k = 0.0000 0.0000 0.2527 ( 11341 PWs) bands (ev): -11.4816 -11.4816 -11.3174 -11.3174 -11.1152 -11.1152 -10.9670 -10.9670 -4.0087 -4.0087 -3.7313 -3.7313 -3.5157 -3.5157 -3.4485 -3.4485 -3.3633 -3.3633 -3.2118 -3.2118 -3.1272 -3.1272 -2.9729 -2.9729 k = 0.0000 0.0000 0.2708 ( 11352 PWs) bands (ev): -11.4712 -11.4712 -11.3287 -11.3287 -11.1058 -11.1058 -10.9772 -10.9772 -3.9765 -3.9765 -3.7178 -3.7178 -3.5308 -3.5308 -3.4934 -3.4934 -3.3224 -3.3224 -3.1856 -3.1856 -3.1174 -3.1174 -2.9835 -2.9835 k = 0.0000 0.0000 0.2888 ( 11346 PWs) bands (ev): -11.4604 -11.4604 -11.3404 -11.3404 -11.0960 -11.0960 -10.9877 -10.9877 -3.9428 -3.9428 -3.7038 -3.7038 -3.5463 -3.5463 -3.5380 -3.5380 -3.2799 -3.2799 -3.1588 -3.1588 -3.1072 -3.1072 -2.9944 -2.9944 k = 0.0000 0.0000 0.3069 ( 11338 PWs) bands (ev): -11.4491 -11.4491 -11.3523 -11.3523 -11.0858 -11.0858 -10.9984 -10.9984 -3.9074 -3.9074 -3.6891 -3.6891 -3.5822 -3.5822 -3.5622 -3.5622 -3.2363 -3.2363 -3.1317 -3.1317 -3.0966 -3.0966 -3.0056 -3.0056 k = 0.0000 0.0000 0.3249 ( 11332 PWs) bands (ev): -11.4376 -11.4376 -11.3645 -11.3645 -11.0753 -11.0753 -11.0094 -11.0094 -3.8707 -3.8707 -3.6741 -3.6741 -3.6260 -3.6260 -3.5782 -3.5782 -3.1918 -3.1918 -3.1045 -3.1045 -3.0856 -3.0856 -3.0170 -3.0170 k = 0.0000 0.0000 0.3430 ( 11324 PWs) bands (ev): -11.4257 -11.4257 -11.3768 -11.3768 -11.0646 -11.0646 -11.0204 -11.0204 -3.8326 -3.8326 -3.6691 -3.6691 -3.6586 -3.6586 -3.5944 -3.5944 -3.1469 -3.1469 -3.0772 -3.0772 -3.0745 -3.0745 -3.0285 -3.0285 k = 0.0000 0.0000 0.3610 ( 11308 PWs) bands (ev): -11.4136 -11.4136 -11.3891 -11.3891 -11.0537 -11.0537 -11.0315 -11.0315 -3.7933 -3.7933 -3.7114 -3.7114 -3.6428 -3.6428 -3.6107 -3.6107 -3.1024 -3.1024 -3.0631 -3.0631 -3.0498 -3.0498 -3.0400 -3.0400 k = 0.0000 0.0000 0.3791 ( 11316 PWs) bands (ev): -11.4014 -11.4014 -11.4014 -11.4014 -11.0426 -11.0426 -11.0426 -11.0426 -3.7529 -3.7529 -3.7529 -3.7529 -3.6268 -3.6268 -3.6268 -3.6268 -3.0598 -3.0598 -3.0598 -3.0598 -3.0516 -3.0516 -3.0516 -3.0516 k = 0.0000 0.0000 0.3791 ( 11316 PWs) bands (ev): -11.4014 -11.4014 -11.4014 -11.4014 -11.0426 -11.0426 -11.0426 -11.0426 -3.7529 -3.7529 -3.7529 -3.7529 -3.6268 -3.6268 -3.6268 -3.6268 -3.0598 -3.0598 -3.0598 -3.0597 -3.0516 -3.0516 -3.0516 -3.0516 k = 0.0185-0.0000 0.3791 ( 11314 PWs) bands (ev): -11.4011 -11.4011 -11.4011 -11.4011 -11.0429 -11.0429 -11.0429 -11.0429 -3.7523 -3.7523 -3.7523 -3.7523 -3.6278 -3.6278 -3.6278 -3.6278 -3.0683 -3.0683 -3.0683 -3.0683 -3.0457 -3.0457 -3.0457 -3.0457 k = 0.0370-0.0000 0.3791 ( 11316 PWs) bands (ev): -11.4001 -11.4001 -11.4001 -11.4001 -11.0437 -11.0437 -11.0437 -11.0437 -3.7507 -3.7507 -3.7507 -3.7507 -3.6306 -3.6306 -3.6306 -3.6306 -3.0820 -3.0820 -3.0820 -3.0820 -3.0402 -3.0402 -3.0402 -3.0402 k = 0.0556-0.0000 0.3791 ( 11332 PWs) bands (ev): -11.3985 -11.3985 -11.3985 -11.3985 -11.0451 -11.0451 -11.0451 -11.0451 -3.7480 -3.7480 -3.7480 -3.7480 -3.6351 -3.6351 -3.6351 -3.6351 -3.0981 -3.0981 -3.0981 -3.0981 -3.0377 -3.0377 -3.0377 -3.0377 k = 0.0741-0.0000 0.3791 ( 11338 PWs) bands (ev): -11.3963 -11.3963 -11.3963 -11.3963 -11.0471 -11.0471 -11.0471 -11.0471 -3.7444 -3.7444 -3.7444 -3.7444 -3.6411 -3.6411 -3.6411 -3.6411 -3.1163 -3.1163 -3.1163 -3.1163 -3.0373 -3.0373 -3.0373 -3.0373 k = 0.0926-0.0000 0.3791 ( 11338 PWs) bands (ev): -11.3934 -11.3934 -11.3934 -11.3934 -11.0495 -11.0495 -11.0495 -11.0495 -3.7400 -3.7400 -3.7400 -3.7400 -3.6480 -3.6480 -3.6480 -3.6480 -3.1364 -3.1364 -3.1364 -3.1364 -3.0384 -3.0384 -3.0384 -3.0384 k = 0.1111-0.0000 0.3791 ( 11330 PWs) bands (ev): -11.3899 -11.3899 -11.3899 -11.3899 -11.0525 -11.0525 -11.0525 -11.0525 -3.7351 -3.7351 -3.7351 -3.7351 -3.6554 -3.6554 -3.6554 -3.6554 -3.1585 -3.1585 -3.1585 -3.1585 -3.0408 -3.0408 -3.0408 -3.0408 k = 0.1296-0.0000 0.3791 ( 11332 PWs) bands (ev): -11.3858 -11.3858 -11.3858 -11.3858 -11.0560 -11.0560 -11.0560 -11.0560 -3.7305 -3.7305 -3.7305 -3.7305 -3.6623 -3.6623 -3.6623 -3.6623 -3.1824 -3.1824 -3.1824 -3.1824 -3.0443 -3.0443 -3.0443 -3.0443 k = 0.1481-0.0000 0.3791 ( 11326 PWs) bands (ev): -11.3811 -11.3811 -11.3811 -11.3811 -11.0601 -11.0601 -11.0601 -11.0601 -3.7272 -3.7272 -3.7272 -3.7272 -3.6673 -3.6673 -3.6673 -3.6673 -3.2080 -3.2080 -3.2080 -3.2080 -3.0490 -3.0490 -3.0490 -3.0490 k = 0.1667-0.0000 0.3791 ( 11340 PWs) bands (ev): -11.3759 -11.3759 -11.3759 -11.3759 -11.0646 -11.0646 -11.0646 -11.0646 -3.7268 -3.7268 -3.7268 -3.7268 -3.6685 -3.6685 -3.6685 -3.6685 -3.2350 -3.2350 -3.2350 -3.2350 -3.0551 -3.0551 -3.0551 -3.0551 k = 0.1852-0.0000 0.3791 ( 11330 PWs) bands (ev): -11.3701 -11.3701 -11.3701 -11.3701 -11.0697 -11.0697 -11.0697 -11.0697 -3.7301 -3.7301 -3.7301 -3.7301 -3.6649 -3.6649 -3.6649 -3.6649 -3.2632 -3.2632 -3.2632 -3.2632 -3.0625 -3.0625 -3.0625 -3.0625 k = 0.2037-0.0000 0.3791 ( 11346 PWs) bands (ev): -11.3638 -11.3638 -11.3638 -11.3638 -11.0753 -11.0753 -11.0753 -11.0753 -3.7362 -3.7362 -3.7362 -3.7362 -3.6571 -3.6571 -3.6571 -3.6571 -3.2924 -3.2924 -3.2924 -3.2924 -3.0713 -3.0713 -3.0713 -3.0713 k = 0.2222-0.0000 0.3791 ( 11342 PWs) bands (ev): -11.3569 -11.3569 -11.3569 -11.3569 -11.0813 -11.0813 -11.0813 -11.0813 -3.7437 -3.7437 -3.7437 -3.7437 -3.6463 -3.6463 -3.6463 -3.6463 -3.3223 -3.3223 -3.3223 -3.3223 -3.0815 -3.0815 -3.0815 -3.0815 k = 0.2407-0.0000 0.3791 ( 11350 PWs) bands (ev): -11.3497 -11.3497 -11.3497 -11.3497 -11.0878 -11.0878 -11.0878 -11.0878 -3.7515 -3.7515 -3.7515 -3.7515 -3.6334 -3.6334 -3.6334 -3.6334 -3.3527 -3.3527 -3.3527 -3.3527 -3.0930 -3.0930 -3.0930 -3.0930 k = 0.2593-0.0000 0.3791 ( 11358 PWs) bands (ev): -11.3419 -11.3419 -11.3419 -11.3419 -11.0948 -11.0948 -11.0948 -11.0948 -3.7589 -3.7589 -3.7589 -3.7589 -3.6190 -3.6190 -3.6190 -3.6190 -3.3833 -3.3833 -3.3833 -3.3833 -3.1058 -3.1058 -3.1058 -3.1058 k = 0.2778-0.0000 0.3791 ( 11358 PWs) bands (ev): -11.3337 -11.3337 -11.3337 -11.3337 -11.1021 -11.1021 -11.1021 -11.1021 -3.7655 -3.7655 -3.7655 -3.7655 -3.6034 -3.6034 -3.6034 -3.6034 -3.4138 -3.4138 -3.4138 -3.4138 -3.1198 -3.1198 -3.1198 -3.1198 k = 0.2963-0.0000 0.3791 ( 11372 PWs) bands (ev): -11.3252 -11.3252 -11.3252 -11.3252 -11.1099 -11.1099 -11.1099 -11.1099 -3.7710 -3.7710 -3.7710 -3.7710 -3.5869 -3.5869 -3.5869 -3.5869 -3.4438 -3.4438 -3.4438 -3.4438 -3.1350 -3.1350 -3.1350 -3.1350 k = 0.3148-0.0000 0.3791 ( 11374 PWs) bands (ev): -11.3163 -11.3163 -11.3163 -11.3163 -11.1181 -11.1181 -11.1181 -11.1181 -3.7751 -3.7751 -3.7751 -3.7751 -3.5701 -3.5701 -3.5701 -3.5701 -3.4728 -3.4728 -3.4728 -3.4728 -3.1512 -3.1512 -3.1512 -3.1512 k = 0.3333-0.0000 0.3791 ( 11370 PWs) bands (ev): -11.3070 -11.3070 -11.3070 -11.3070 -11.1266 -11.1266 -11.1266 -11.1266 -3.7776 -3.7776 -3.7776 -3.7776 -3.5545 -3.5545 -3.5545 -3.5545 -3.4990 -3.4990 -3.4990 -3.4990 -3.1685 -3.1685 -3.1685 -3.1685 k = 0.3519-0.0000 0.3791 ( 11358 PWs) bands (ev): -11.2974 -11.2974 -11.2974 -11.2974 -11.1355 -11.1355 -11.1355 -11.1355 -3.7785 -3.7785 -3.7785 -3.7785 -3.5499 -3.5499 -3.5499 -3.5499 -3.5127 -3.5127 -3.5127 -3.5127 -3.1867 -3.1867 -3.1867 -3.1867 k = 0.3704-0.0000 0.3791 ( 11346 PWs) bands (ev): -11.2876 -11.2876 -11.2876 -11.2876 -11.1447 -11.1447 -11.1447 -11.1447 -3.7775 -3.7775 -3.7775 -3.7775 -3.5678 -3.5678 -3.5678 -3.5678 -3.5022 -3.5022 -3.5022 -3.5022 -3.2057 -3.2057 -3.2057 -3.2057 k = 0.3889-0.0000 0.3791 ( 11364 PWs) bands (ev): -11.2776 -11.2776 -11.2776 -11.2776 -11.1541 -11.1541 -11.1541 -11.1541 -3.7747 -3.7747 -3.7747 -3.7747 -3.5920 -3.5920 -3.5920 -3.5920 -3.4837 -3.4837 -3.4837 -3.4837 -3.2255 -3.2255 -3.2255 -3.2255 k = 0.4074-0.0000 0.3791 ( 11356 PWs) bands (ev): -11.2674 -11.2674 -11.2674 -11.2674 -11.1638 -11.1638 -11.1638 -11.1638 -3.7700 -3.7700 -3.7700 -3.7700 -3.6162 -3.6162 -3.6162 -3.6162 -3.4633 -3.4633 -3.4633 -3.4633 -3.2459 -3.2459 -3.2459 -3.2459 k = 0.4259-0.0000 0.3791 ( 11342 PWs) bands (ev): -11.2571 -11.2571 -11.2571 -11.2571 -11.1738 -11.1738 -11.1738 -11.1738 -3.7632 -3.7632 -3.7632 -3.7632 -3.6393 -3.6393 -3.6393 -3.6393 -3.4421 -3.4421 -3.4421 -3.4421 -3.2668 -3.2668 -3.2668 -3.2668 k = 0.4444-0.0000 0.3791 ( 11358 PWs) bands (ev): -11.2467 -11.2467 -11.2467 -11.2467 -11.1839 -11.1839 -11.1839 -11.1839 -3.7545 -3.7545 -3.7545 -3.7545 -3.6611 -3.6611 -3.6611 -3.6611 -3.4205 -3.4205 -3.4205 -3.4205 -3.2882 -3.2882 -3.2882 -3.2882 k = 0.4630-0.0000 0.3791 ( 11358 PWs) bands (ev): -11.2362 -11.2362 -11.2362 -11.2362 -11.1942 -11.1942 -11.1942 -11.1942 -3.7437 -3.7437 -3.7437 -3.7437 -3.6813 -3.6813 -3.6813 -3.6813 -3.3985 -3.3985 -3.3985 -3.3985 -3.3100 -3.3100 -3.3100 -3.3100 k = 0.4815-0.0000 0.3791 ( 11362 PWs) bands (ev): -11.2256 -11.2256 -11.2256 -11.2256 -11.2046 -11.2046 -11.2046 -11.2046 -3.7310 -3.7310 -3.7310 -3.7310 -3.6997 -3.6997 -3.6997 -3.6997 -3.3763 -3.3763 -3.3763 -3.3763 -3.3320 -3.3320 -3.3320 -3.3320 k = 0.5000-0.0000 0.3791 ( 11352 PWs) bands (ev): -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 k = 0.5000-0.0000 0.3791 ( 11352 PWs) bands (ev): -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 k = 0.5000 0.0177 0.3791 ( 11360 PWs) bands (ev): -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -3.7183 -3.7183 -3.7183 -3.7183 -3.7183 -3.7183 -3.7183 -3.7183 -3.3526 -3.3526 -3.3526 -3.3526 -3.3526 -3.3526 -3.3526 -3.3526 k = 0.5000 0.0354 0.3791 ( 11360 PWs) bands (ev): -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -3.7241 -3.7241 -3.7241 -3.7241 -3.7241 -3.7241 -3.7241 -3.7241 -3.3481 -3.3481 -3.3481 -3.3481 -3.3481 -3.3481 -3.3481 -3.3481 k = 0.5000 0.0532 0.3791 ( 11348 PWs) bands (ev): -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -11.2150 -3.7333 -3.7333 -3.7333 -3.7333 -3.7333 -3.7333 -3.7333 -3.7333 -3.3411 -3.3411 -3.3411 -3.3411 -3.3411 -3.3411 -3.3411 -3.3411 k = 0.5000 0.0709 0.3791 ( 11336 PWs) bands (ev): -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -3.7454 -3.7454 -3.7454 -3.7454 -3.7454 -3.7454 -3.7454 -3.7454 -3.3321 -3.3321 -3.3321 -3.3321 -3.3321 -3.3321 -3.3321 -3.3321 k = 0.5000 0.0886 0.3791 ( 11344 PWs) bands (ev): -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -11.2149 -3.7597 -3.7597 -3.7597 -3.7597 -3.7597 -3.7597 -3.7597 -3.7597 -3.3217 -3.3217 -3.3217 -3.3217 -3.3217 -3.3217 -3.3217 -3.3217 k = 0.5000 0.1063 0.3791 ( 11344 PWs) bands (ev): -11.2148 -11.2148 -11.2148 -11.2148 -11.2148 -11.2148 -11.2148 -11.2148 -3.7756 -3.7756 -3.7756 -3.7756 -3.7756 -3.7756 -3.7756 -3.7756 -3.3105 -3.3105 -3.3105 -3.3105 -3.3105 -3.3105 -3.3105 -3.3105 k = 0.5000 0.1241 0.3791 ( 11356 PWs) bands (ev): -11.2147 -11.2147 -11.2147 -11.2147 -11.2147 -11.2147 -11.2147 -11.2147 -3.7925 -3.7925 -3.7925 -3.7925 -3.7925 -3.7925 -3.7925 -3.7925 -3.2989 -3.2989 -3.2989 -3.2989 -3.2989 -3.2989 -3.2989 -3.2989 k = 0.5000 0.1418 0.3791 ( 11368 PWs) bands (ev): -11.2146 -11.2146 -11.2146 -11.2146 -11.2146 -11.2146 -11.2146 -11.2146 -3.8101 -3.8101 -3.8101 -3.8101 -3.8101 -3.8101 -3.8101 -3.8101 -3.2874 -3.2874 -3.2874 -3.2874 -3.2874 -3.2874 -3.2874 -3.2874 k = 0.5000 0.1595 0.3791 ( 11360 PWs) bands (ev): -11.2145 -11.2145 -11.2145 -11.2145 -11.2145 -11.2145 -11.2145 -11.2145 -3.8278 -3.8278 -3.8278 -3.8278 -3.8278 -3.8278 -3.8278 -3.8278 -3.2762 -3.2762 -3.2762 -3.2762 -3.2762 -3.2762 -3.2762 -3.2762 k = 0.5000 0.1772 0.3791 ( 11352 PWs) bands (ev): -11.2144 -11.2144 -11.2144 -11.2144 -11.2144 -11.2144 -11.2144 -11.2144 -3.8453 -3.8453 -3.8453 -3.8453 -3.8453 -3.8453 -3.8453 -3.8453 -3.2655 -3.2655 -3.2655 -3.2655 -3.2655 -3.2655 -3.2655 -3.2655 k = 0.5000 0.1950 0.3791 ( 11344 PWs) bands (ev): -11.2142 -11.2142 -11.2142 -11.2142 -11.2142 -11.2142 -11.2142 -11.2142 -3.8624 -3.8624 -3.8624 -3.8624 -3.8624 -3.8624 -3.8624 -3.8624 -3.2555 -3.2555 -3.2555 -3.2555 -3.2555 -3.2555 -3.2555 -3.2555 k = 0.5000 0.2127 0.3791 ( 11348 PWs) bands (ev): -11.2141 -11.2141 -11.2141 -11.2141 -11.2141 -11.2141 -11.2141 -11.2141 -3.8788 -3.8788 -3.8788 -3.8788 -3.8788 -3.8788 -3.8788 -3.8788 -3.2463 -3.2463 -3.2463 -3.2463 -3.2463 -3.2463 -3.2463 -3.2463 k = 0.5000 0.2304 0.3791 ( 11340 PWs) bands (ev): -11.2140 -11.2140 -11.2140 -11.2140 -11.2140 -11.2140 -11.2140 -11.2140 -3.8944 -3.8944 -3.8944 -3.8944 -3.8944 -3.8944 -3.8944 -3.8944 -3.2379 -3.2379 -3.2379 -3.2379 -3.2379 -3.2379 -3.2379 -3.2379 k = 0.5000 0.2481 0.3791 ( 11340 PWs) bands (ev): -11.2139 -11.2139 -11.2139 -11.2139 -11.2139 -11.2139 -11.2139 -11.2139 -3.9089 -3.9089 -3.9089 -3.9089 -3.9089 -3.9089 -3.9089 -3.9089 -3.2304 -3.2304 -3.2304 -3.2304 -3.2304 -3.2304 -3.2304 -3.2304 k = 0.5000 0.2659 0.3791 ( 11336 PWs) bands (ev): -11.2138 -11.2138 -11.2138 -11.2138 -11.2138 -11.2138 -11.2138 -11.2138 -3.9222 -3.9222 -3.9222 -3.9222 -3.9222 -3.9222 -3.9222 -3.9222 -3.2238 -3.2238 -3.2238 -3.2238 -3.2238 -3.2238 -3.2238 -3.2238 k = 0.5000 0.2836 0.3791 ( 11348 PWs) bands (ev): -11.2137 -11.2137 -11.2137 -11.2137 -11.2137 -11.2137 -11.2137 -11.2137 -3.9342 -3.9342 -3.9342 -3.9342 -3.9342 -3.9342 -3.9342 -3.9342 -3.2180 -3.2180 -3.2180 -3.2180 -3.2180 -3.2180 -3.2180 -3.2180 k = 0.5000 0.3013 0.3791 ( 11348 PWs) bands (ev): -11.2136 -11.2136 -11.2136 -11.2136 -11.2136 -11.2136 -11.2136 -11.2136 -3.9448 -3.9448 -3.9448 -3.9448 -3.9448 -3.9448 -3.9448 -3.9448 -3.2131 -3.2131 -3.2131 -3.2131 -3.2131 -3.2131 -3.2131 -3.2131 k = 0.5000 0.3190 0.3791 ( 11356 PWs) bands (ev): -11.2135 -11.2135 -11.2135 -11.2135 -11.2135 -11.2135 -11.2135 -11.2135 -3.9539 -3.9539 -3.9539 -3.9539 -3.9539 -3.9539 -3.9539 -3.9539 -3.2089 -3.2089 -3.2089 -3.2089 -3.2089 -3.2089 -3.2089 -3.2089 k = 0.5000 0.3367 0.3791 ( 11336 PWs) bands (ev): -11.2134 -11.2134 -11.2134 -11.2134 -11.2134 -11.2134 -11.2134 -11.2134 -3.9614 -3.9614 -3.9614 -3.9614 -3.9614 -3.9614 -3.9614 -3.9614 -3.2056 -3.2056 -3.2056 -3.2056 -3.2056 -3.2056 -3.2056 -3.2056 k = 0.5000 0.3545 0.3791 ( 11340 PWs) bands (ev): -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -3.9673 -3.9673 -3.9673 -3.9673 -3.9673 -3.9673 -3.9673 -3.9673 -3.2030 -3.2030 -3.2030 -3.2030 -3.2030 -3.2030 -3.2030 -3.2030 k = 0.5000 0.3722 0.3791 ( 11324 PWs) bands (ev): -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -3.9716 -3.9716 -3.9716 -3.9716 -3.9716 -3.9716 -3.9716 -3.9716 -3.2012 -3.2012 -3.2012 -3.2012 -3.2012 -3.2012 -3.2012 -3.2012 k = 0.5000 0.3899 0.3791 ( 11332 PWs) bands (ev): -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -3.9741 -3.9741 -3.9741 -3.9741 -3.9741 -3.9741 -3.9741 -3.9741 -3.2001 -3.2001 -3.2001 -3.2001 -3.2001 -3.2001 -3.2001 -3.2001 k = 0.5000 0.4076 0.3791 ( 11320 PWs) bands (ev): -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 k = 0.5000 0.4076 0.3791 ( 11320 PWs) bands (ev): -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 k = 0.4815 0.4076 0.3791 ( 11328 PWs) bands (ev): -11.2221 -11.2221 -11.2221 -11.2221 -11.2045 -11.2045 -11.2045 -11.2045 -3.9869 -3.9869 -3.9869 -3.9869 -3.9609 -3.9609 -3.9609 -3.9609 -3.2156 -3.2156 -3.2156 -3.2156 -3.1838 -3.1838 -3.1838 -3.1838 k = 0.4630 0.4076 0.3791 ( 11328 PWs) bands (ev): -11.2309 -11.2309 -11.2309 -11.2309 -11.1958 -11.1958 -11.1958 -11.1958 -3.9965 -3.9965 -3.9965 -3.9965 -3.9446 -3.9446 -3.9446 -3.9446 -3.2316 -3.2316 -3.2316 -3.2316 -3.1681 -3.1681 -3.1681 -3.1681 k = 0.4444 0.4076 0.3791 ( 11332 PWs) bands (ev): -11.2398 -11.2398 -11.2398 -11.2398 -11.1873 -11.1873 -11.1873 -11.1873 -4.0039 -4.0039 -4.0039 -4.0039 -3.9262 -3.9262 -3.9262 -3.9262 -3.2475 -3.2475 -3.2475 -3.2475 -3.1526 -3.1526 -3.1526 -3.1526 k = 0.4259 0.4076 0.3791 ( 11332 PWs) bands (ev): -11.2487 -11.2487 -11.2487 -11.2487 -11.1789 -11.1789 -11.1789 -11.1789 -4.0089 -4.0089 -4.0089 -4.0089 -3.9057 -3.9057 -3.9057 -3.9057 -3.2632 -3.2632 -3.2632 -3.2632 -3.1374 -3.1374 -3.1374 -3.1374 k = 0.4074 0.4076 0.3791 ( 11324 PWs) bands (ev): -11.2574 -11.2574 -11.2574 -11.2574 -11.1708 -11.1708 -11.1708 -11.1708 -4.0117 -4.0117 -4.0117 -4.0117 -3.8834 -3.8834 -3.8834 -3.8834 -3.2788 -3.2788 -3.2788 -3.2788 -3.1226 -3.1226 -3.1226 -3.1226 k = 0.3889 0.4076 0.3791 ( 11328 PWs) bands (ev): -11.2661 -11.2661 -11.2661 -11.2661 -11.1628 -11.1628 -11.1628 -11.1628 -4.0123 -4.0123 -4.0123 -4.0123 -3.8591 -3.8591 -3.8591 -3.8591 -3.2940 -3.2940 -3.2940 -3.2940 -3.1082 -3.1082 -3.1082 -3.1082 k = 0.3704 0.4076 0.3791 ( 11324 PWs) bands (ev): -11.2747 -11.2747 -11.2747 -11.2747 -11.1551 -11.1551 -11.1551 -11.1551 -4.0106 -4.0106 -4.0106 -4.0106 -3.8332 -3.8332 -3.8332 -3.8332 -3.3090 -3.3090 -3.3090 -3.3090 -3.0943 -3.0943 -3.0943 -3.0943 k = 0.3519 0.4076 0.3791 ( 11328 PWs) bands (ev): -11.2831 -11.2831 -11.2831 -11.2831 -11.1476 -11.1476 -11.1476 -11.1476 -4.0067 -4.0067 -4.0067 -4.0067 -3.8056 -3.8056 -3.8056 -3.8056 -3.3235 -3.3235 -3.3235 -3.3235 -3.0810 -3.0810 -3.0810 -3.0810 k = 0.3333 0.4076 0.3791 ( 11332 PWs) bands (ev): -11.2913 -11.2913 -11.2913 -11.2913 -11.1404 -11.1404 -11.1404 -11.1404 -4.0007 -4.0007 -4.0007 -4.0007 -3.7765 -3.7765 -3.7765 -3.7765 -3.3375 -3.3375 -3.3375 -3.3375 -3.0684 -3.0684 -3.0684 -3.0684 k = 0.3148 0.4076 0.3791 ( 11336 PWs) bands (ev): -11.2992 -11.2992 -11.2992 -11.2992 -11.1335 -11.1335 -11.1335 -11.1335 -3.9927 -3.9927 -3.9927 -3.9927 -3.7461 -3.7461 -3.7461 -3.7461 -3.3510 -3.3510 -3.3510 -3.3510 -3.0565 -3.0565 -3.0565 -3.0565 k = 0.2963 0.4076 0.3791 ( 11336 PWs) bands (ev): -11.3069 -11.3069 -11.3069 -11.3069 -11.1270 -11.1270 -11.1270 -11.1270 -3.9829 -3.9829 -3.9829 -3.9829 -3.7145 -3.7145 -3.7145 -3.7145 -3.3639 -3.3639 -3.3639 -3.3639 -3.0455 -3.0455 -3.0455 -3.0455 k = 0.2778 0.4076 0.3791 ( 11348 PWs) bands (ev): -11.3143 -11.3143 -11.3143 -11.3143 -11.1208 -11.1208 -11.1208 -11.1208 -3.9712 -3.9712 -3.9712 -3.9712 -3.6819 -3.6819 -3.6819 -3.6819 -3.3761 -3.3761 -3.3761 -3.3761 -3.0355 -3.0355 -3.0355 -3.0355 k = 0.2593 0.4076 0.3791 ( 11352 PWs) bands (ev): -11.3214 -11.3214 -11.3214 -11.3214 -11.1149 -11.1149 -11.1149 -11.1149 -3.9580 -3.9580 -3.9580 -3.9580 -3.6485 -3.6485 -3.6485 -3.6485 -3.3875 -3.3875 -3.3875 -3.3875 -3.0265 -3.0265 -3.0265 -3.0265 k = 0.2407 0.4076 0.3791 ( 11344 PWs) bands (ev): -11.3282 -11.3282 -11.3282 -11.3282 -11.1093 -11.1093 -11.1093 -11.1093 -3.9433 -3.9433 -3.9433 -3.9433 -3.6144 -3.6144 -3.6144 -3.6144 -3.3982 -3.3982 -3.3982 -3.3982 -3.0186 -3.0186 -3.0186 -3.0186 k = 0.2222 0.4076 0.3791 ( 11332 PWs) bands (ev): -11.3345 -11.3345 -11.3345 -11.3345 -11.1042 -11.1042 -11.1042 -11.1042 -3.9275 -3.9275 -3.9275 -3.9275 -3.5799 -3.5799 -3.5799 -3.5799 -3.4080 -3.4080 -3.4080 -3.4080 -3.0121 -3.0121 -3.0121 -3.0121 k = 0.2037 0.4076 0.3791 ( 11328 PWs) bands (ev): -11.3404 -11.3404 -11.3404 -11.3404 -11.0994 -11.0994 -11.0994 -11.0994 -3.9107 -3.9107 -3.9107 -3.9107 -3.5452 -3.5452 -3.5452 -3.5452 -3.4168 -3.4168 -3.4168 -3.4168 -3.0070 -3.0070 -3.0070 -3.0070 k = 0.1852 0.4076 0.3791 ( 11320 PWs) bands (ev): -11.3459 -11.3459 -11.3459 -11.3459 -11.0950 -11.0950 -11.0950 -11.0950 -3.8934 -3.8934 -3.8934 -3.8934 -3.5105 -3.5105 -3.5105 -3.5105 -3.4246 -3.4246 -3.4246 -3.4246 -3.0035 -3.0035 -3.0035 -3.0035 k = 0.1667 0.4076 0.3791 ( 11328 PWs) bands (ev): -11.3510 -11.3510 -11.3510 -11.3510 -11.0910 -11.0910 -11.0910 -11.0910 -3.8757 -3.8757 -3.8757 -3.8757 -3.4762 -3.4762 -3.4762 -3.4762 -3.4314 -3.4314 -3.4314 -3.4314 -3.0018 -3.0018 -3.0018 -3.0018 k = 0.1481 0.4076 0.3791 ( 11332 PWs) bands (ev): -11.3556 -11.3556 -11.3556 -11.3556 -11.0875 -11.0875 -11.0875 -11.0875 -3.8582 -3.8582 -3.8582 -3.8582 -3.4425 -3.4425 -3.4425 -3.4425 -3.4371 -3.4371 -3.4371 -3.4371 -3.0020 -3.0020 -3.0020 -3.0020 k = 0.1296 0.4076 0.3791 ( 11332 PWs) bands (ev): -11.3597 -11.3597 -11.3597 -11.3597 -11.0843 -11.0843 -11.0843 -11.0843 -3.8412 -3.8412 -3.8412 -3.8412 -3.4417 -3.4417 -3.4417 -3.4417 -3.4099 -3.4099 -3.4099 -3.4099 -3.0042 -3.0042 -3.0042 -3.0042 k = 0.1111 0.4076 0.3791 ( 11340 PWs) bands (ev): -11.3633 -11.3633 -11.3633 -11.3633 -11.0816 -11.0816 -11.0816 -11.0816 -3.8251 -3.8251 -3.8251 -3.8251 -3.4453 -3.4453 -3.4453 -3.4453 -3.3786 -3.3786 -3.3786 -3.3786 -3.0084 -3.0084 -3.0084 -3.0084 k = 0.0926 0.4076 0.3791 ( 11340 PWs) bands (ev): -11.3664 -11.3664 -11.3664 -11.3664 -11.0792 -11.0792 -11.0792 -11.0792 -3.8105 -3.8105 -3.8105 -3.8105 -3.4478 -3.4478 -3.4478 -3.4478 -3.3493 -3.3493 -3.3493 -3.3493 -3.0143 -3.0143 -3.0143 -3.0143 k = 0.0741 0.4076 0.3791 ( 11348 PWs) bands (ev): -11.3689 -11.3689 -11.3689 -11.3689 -11.0773 -11.0773 -11.0773 -11.0773 -3.7979 -3.7979 -3.7979 -3.7979 -3.4494 -3.4494 -3.4494 -3.4494 -3.3227 -3.3227 -3.3227 -3.3227 -3.0216 -3.0216 -3.0216 -3.0216 k = 0.0556 0.4076 0.3791 ( 11344 PWs) bands (ev): -11.3709 -11.3709 -11.3709 -11.3709 -11.0758 -11.0758 -11.0758 -11.0758 -3.7875 -3.7875 -3.7875 -3.7875 -3.4503 -3.4503 -3.4503 -3.4503 -3.2998 -3.2998 -3.2998 -3.2998 -3.0294 -3.0294 -3.0294 -3.0294 k = 0.0370 0.4076 0.3791 ( 11364 PWs) bands (ev): -11.3723 -11.3723 -11.3723 -11.3723 -11.0748 -11.0748 -11.0748 -11.0748 -3.7799 -3.7799 -3.7799 -3.7799 -3.4507 -3.4507 -3.4507 -3.4507 -3.2817 -3.2817 -3.2817 -3.2817 -3.0367 -3.0367 -3.0367 -3.0367 k = 0.0185 0.4076 0.3791 ( 11344 PWs) bands (ev): -11.3731 -11.3731 -11.3731 -11.3731 -11.0741 -11.0741 -11.0741 -11.0741 -3.7752 -3.7752 -3.7752 -3.7752 -3.4508 -3.4508 -3.4508 -3.4508 -3.2699 -3.2699 -3.2699 -3.2699 -3.0419 -3.0419 -3.0419 -3.0419 k = 0.0000 0.4076 0.3791 ( 11344 PWs) bands (ev): -11.3734 -11.3734 -11.3734 -11.3734 -11.0739 -11.0739 -11.0739 -11.0739 -3.7736 -3.7736 -3.7736 -3.7736 -3.4508 -3.4508 -3.4508 -3.4508 -3.2658 -3.2658 -3.2658 -3.2658 -3.0439 -3.0439 -3.0439 -3.0439 k = 0.0000 0.4076 0.3791 ( 11344 PWs) bands (ev): -11.3734 -11.3734 -11.3734 -11.3734 -11.0739 -11.0739 -11.0739 -11.0739 -3.7736 -3.7736 -3.7736 -3.7736 -3.4508 -3.4508 -3.4508 -3.4508 -3.2658 -3.2658 -3.2658 -3.2658 -3.0439 -3.0439 -3.0439 -3.0439 k = 0.0000 0.3899 0.3791 ( 11352 PWs) bands (ev): -11.3735 -11.3735 -11.3735 -11.3735 -11.0738 -11.0738 -11.0738 -11.0738 -3.7735 -3.7735 -3.7735 -3.7735 -3.4526 -3.4526 -3.4526 -3.4526 -3.2639 -3.2639 -3.2639 -3.2639 -3.0438 -3.0438 -3.0438 -3.0438 k = 0.0000 0.3722 0.3791 ( 11340 PWs) bands (ev): -11.3740 -11.3740 -11.3740 -11.3740 -11.0733 -11.0733 -11.0733 -11.0733 -3.7732 -3.7732 -3.7732 -3.7732 -3.4575 -3.4575 -3.4575 -3.4575 -3.2584 -3.2584 -3.2584 -3.2584 -3.0436 -3.0436 -3.0436 -3.0436 k = 0.0000 0.3545 0.3791 ( 11342 PWs) bands (ev): -11.3747 -11.3747 -11.3747 -11.3747 -11.0725 -11.0725 -11.0725 -11.0725 -3.7728 -3.7728 -3.7728 -3.7728 -3.4652 -3.4652 -3.4652 -3.4652 -3.2499 -3.2499 -3.2499 -3.2499 -3.0433 -3.0433 -3.0433 -3.0433 k = 0.0000 0.3367 0.3791 ( 11328 PWs) bands (ev): -11.3756 -11.3756 -11.3756 -11.3756 -11.0714 -11.0714 -11.0714 -11.0714 -3.7721 -3.7721 -3.7721 -3.7721 -3.4748 -3.4748 -3.4748 -3.4748 -3.2391 -3.2391 -3.2391 -3.2391 -3.0428 -3.0428 -3.0428 -3.0428 k = 0.0000 0.3190 0.3791 ( 11328 PWs) bands (ev): -11.3768 -11.3768 -11.3768 -11.3768 -11.0701 -11.0701 -11.0701 -11.0701 -3.7714 -3.7714 -3.7714 -3.7714 -3.4857 -3.4857 -3.4857 -3.4857 -3.2268 -3.2268 -3.2268 -3.2268 -3.0423 -3.0423 -3.0423 -3.0423 k = 0.0000 0.3013 0.3791 ( 11328 PWs) bands (ev): -11.3782 -11.3782 -11.3782 -11.3782 -11.0686 -11.0686 -11.0686 -11.0686 -3.7704 -3.7704 -3.7704 -3.7704 -3.4974 -3.4974 -3.4974 -3.4974 -3.2133 -3.2133 -3.2133 -3.2133 -3.0417 -3.0417 -3.0417 -3.0417 k = 0.0000 0.2836 0.3791 ( 11330 PWs) bands (ev): -11.3798 -11.3798 -11.3798 -11.3798 -11.0668 -11.0668 -11.0668 -11.0668 -3.7694 -3.7694 -3.7694 -3.7694 -3.5094 -3.5094 -3.5094 -3.5094 -3.1992 -3.1992 -3.1992 -3.1992 -3.0411 -3.0411 -3.0411 -3.0411 k = 0.0000 0.2659 0.3791 ( 11326 PWs) bands (ev): -11.3815 -11.3815 -11.3815 -11.3815 -11.0649 -11.0649 -11.0649 -11.0649 -3.7682 -3.7682 -3.7682 -3.7682 -3.5216 -3.5216 -3.5216 -3.5216 -3.1849 -3.1849 -3.1849 -3.1849 -3.0404 -3.0404 -3.0404 -3.0404 k = 0.0000 0.2481 0.3791 ( 11330 PWs) bands (ev): -11.3833 -11.3833 -11.3833 -11.3833 -11.0629 -11.0629 -11.0629 -11.0629 -3.7669 -3.7669 -3.7669 -3.7669 -3.5336 -3.5336 -3.5336 -3.5336 -3.1705 -3.1705 -3.1705 -3.1705 -3.0399 -3.0399 -3.0399 -3.0399 k = 0.0000 0.2304 0.3791 ( 11334 PWs) bands (ev): -11.3852 -11.3852 -11.3852 -11.3852 -11.0608 -11.0608 -11.0608 -11.0608 -3.7656 -3.7656 -3.7656 -3.7656 -3.5452 -3.5452 -3.5452 -3.5452 -3.1564 -3.1564 -3.1564 -3.1564 -3.0395 -3.0395 -3.0395 -3.0395 k = 0.0000 0.2127 0.3791 ( 11326 PWs) bands (ev): -11.3871 -11.3871 -11.3871 -11.3871 -11.0587 -11.0587 -11.0587 -11.0587 -3.7642 -3.7642 -3.7642 -3.7642 -3.5564 -3.5564 -3.5564 -3.5564 -3.1426 -3.1426 -3.1426 -3.1426 -3.0393 -3.0393 -3.0393 -3.0393 k = 0.0000 0.1950 0.3791 ( 11320 PWs) bands (ev): -11.3890 -11.3890 -11.3890 -11.3890 -11.0565 -11.0565 -11.0565 -11.0565 -3.7628 -3.7628 -3.7628 -3.7628 -3.5670 -3.5670 -3.5670 -3.5670 -3.1294 -3.1294 -3.1294 -3.1294 -3.0397 -3.0397 -3.0397 -3.0397 k = 0.0000 0.1772 0.3791 ( 11312 PWs) bands (ev): -11.3909 -11.3909 -11.3909 -11.3909 -11.0545 -11.0545 -11.0545 -11.0545 -3.7614 -3.7614 -3.7614 -3.7614 -3.5769 -3.5769 -3.5769 -3.5769 -3.1169 -3.1169 -3.1169 -3.1169 -3.0406 -3.0406 -3.0406 -3.0406 k = 0.0000 0.1595 0.3791 ( 11318 PWs) bands (ev): -11.3927 -11.3927 -11.3927 -11.3927 -11.0525 -11.0525 -11.0525 -11.0525 -3.7600 -3.7600 -3.7600 -3.7600 -3.5860 -3.5860 -3.5860 -3.5860 -3.1053 -3.1053 -3.1053 -3.1053 -3.0423 -3.0423 -3.0423 -3.0423 k = 0.0000 0.1418 0.3791 ( 11322 PWs) bands (ev): -11.3944 -11.3944 -11.3944 -11.3944 -11.0506 -11.0506 -11.0506 -11.0506 -3.7587 -3.7587 -3.7587 -3.7587 -3.5943 -3.5943 -3.5943 -3.5943 -3.0946 -3.0946 -3.0946 -3.0946 -3.0447 -3.0447 -3.0447 -3.0447 k = 0.0000 0.1241 0.3791 ( 11330 PWs) bands (ev): -11.3959 -11.3959 -11.3959 -11.3959 -11.0488 -11.0488 -11.0488 -11.0488 -3.7575 -3.7575 -3.7575 -3.7575 -3.6018 -3.6018 -3.6018 -3.6018 -3.0849 -3.0849 -3.0849 -3.0849 -3.0475 -3.0475 -3.0475 -3.0474 k = 0.0000 0.1063 0.3791 ( 11346 PWs) bands (ev): -11.3973 -11.3973 -11.3973 -11.3973 -11.0473 -11.0473 -11.0473 -11.0473 -3.7563 -3.7563 -3.7563 -3.7563 -3.6083 -3.6083 -3.6083 -3.6083 -3.0763 -3.0763 -3.0763 -3.0763 -3.0504 -3.0504 -3.0504 -3.0504 k = 0.0000 0.0886 0.3791 ( 11348 PWs) bands (ev): -11.3985 -11.3985 -11.3985 -11.3985 -11.0459 -11.0459 -11.0459 -11.0459 -3.7553 -3.7553 -3.7553 -3.7553 -3.6139 -3.6139 -3.6139 -3.6139 -3.0689 -3.0689 -3.0689 -3.0689 -3.0530 -3.0530 -3.0530 -3.0530 k = 0.0000 0.0709 0.3791 ( 11336 PWs) bands (ev): -11.3995 -11.3995 -11.3995 -11.3995 -11.0448 -11.0448 -11.0448 -11.0448 -3.7545 -3.7545 -3.7545 -3.7545 -3.6185 -3.6185 -3.6185 -3.6185 -3.0628 -3.0628 -3.0628 -3.0628 -3.0554 -3.0554 -3.0554 -3.0554 k = 0.0000 0.0532 0.3791 ( 11330 PWs) bands (ev): -11.4004 -11.4004 -11.4004 -11.4004 -11.0439 -11.0439 -11.0439 -11.0439 -3.7538 -3.7538 -3.7538 -3.7538 -3.6221 -3.6221 -3.6221 -3.6221 -3.0579 -3.0579 -3.0579 -3.0579 -3.0572 -3.0572 -3.0572 -3.0572 k = 0.0000 0.0354 0.3791 ( 11328 PWs) bands (ev): -11.4009 -11.4009 -11.4009 -11.4009 -11.0432 -11.0432 -11.0432 -11.0432 -3.7533 -3.7533 -3.7533 -3.7533 -3.6247 -3.6247 -3.6247 -3.6247 -3.0586 -3.0586 -3.0586 -3.0586 -3.0544 -3.0544 -3.0544 -3.0544 k = 0.0000 0.0177 0.3791 ( 11308 PWs) bands (ev): -11.4013 -11.4013 -11.4013 -11.4013 -11.0428 -11.0428 -11.0428 -11.0428 -3.7530 -3.7530 -3.7530 -3.7530 -3.6263 -3.6263 -3.6263 -3.6263 -3.0595 -3.0595 -3.0595 -3.0595 -3.0523 -3.0523 -3.0523 -3.0523 k = 0.0000 0.0000 0.3791 ( 11316 PWs) bands (ev): -11.4014 -11.4014 -11.4014 -11.4014 -11.0426 -11.0426 -11.0426 -11.0426 -3.7529 -3.7529 -3.7529 -3.7529 -3.6268 -3.6268 -3.6268 -3.6268 -3.0598 -3.0598 -3.0598 -3.0597 -3.0516 -3.0516 -3.0516 -3.0516 k = 0.0000 0.4076-0.0000 ( 11298 PWs) bands (ev): -11.4340 -11.4340 -11.4340 -11.4340 -10.9992 -10.9992 -10.9992 -10.9992 -3.9610 -3.9610 -3.9610 -3.9610 -3.5604 -3.5604 -3.5604 -3.5604 -3.3554 -3.3554 -3.3554 -3.3554 -3.1360 -3.1360 -3.1360 -3.1360 k = 0.0000 0.4076 0.0181 ( 11312 PWs) bands (ev): -11.4337 -11.4337 -11.4337 -11.4337 -10.9996 -10.9996 -10.9996 -10.9996 -3.9601 -3.9601 -3.9601 -3.9601 -3.5600 -3.5600 -3.5600 -3.5600 -3.3543 -3.3543 -3.3543 -3.3543 -3.1365 -3.1365 -3.1365 -3.1365 k = 0.0000 0.4076 0.0361 ( 11310 PWs) bands (ev): -11.4329 -11.4329 -11.4329 -11.4329 -11.0007 -11.0007 -11.0007 -11.0007 -3.9573 -3.9573 -3.9573 -3.9573 -3.5587 -3.5587 -3.5587 -3.5587 -3.3508 -3.3508 -3.3508 -3.3508 -3.1382 -3.1382 -3.1382 -3.1382 k = 0.0000 0.4076 0.0542 ( 11322 PWs) bands (ev): -11.4315 -11.4315 -11.4315 -11.4315 -11.0025 -11.0025 -11.0025 -11.0025 -3.9529 -3.9529 -3.9529 -3.9529 -3.5566 -3.5566 -3.5566 -3.5566 -3.3450 -3.3450 -3.3450 -3.3450 -3.1409 -3.1409 -3.1409 -3.1409 k = 0.0000 0.4076 0.0722 ( 11330 PWs) bands (ev): -11.4296 -11.4296 -11.4296 -11.4296 -11.0049 -11.0049 -11.0049 -11.0049 -3.9467 -3.9467 -3.9467 -3.9467 -3.5537 -3.5537 -3.5537 -3.5537 -3.3370 -3.3370 -3.3370 -3.3370 -3.1446 -3.1446 -3.1446 -3.1446 k = 0.0000 0.4076 0.0903 ( 11320 PWs) bands (ev): -11.4271 -11.4271 -11.4271 -11.4271 -11.0080 -11.0080 -11.0080 -11.0080 -3.9389 -3.9389 -3.9389 -3.9389 -3.5499 -3.5499 -3.5499 -3.5499 -3.3267 -3.3267 -3.3267 -3.3267 -3.1493 -3.1493 -3.1493 -3.1493 k = 0.0000 0.4076 0.1083 ( 11332 PWs) bands (ev): -11.4242 -11.4242 -11.4242 -11.4242 -11.0117 -11.0117 -11.0117 -11.0117 -3.9296 -3.9296 -3.9296 -3.9296 -3.5454 -3.5454 -3.5454 -3.5454 -3.3141 -3.3141 -3.3141 -3.3141 -3.1549 -3.1549 -3.1549 -3.1549 k = 0.0000 0.4076 0.1264 ( 11338 PWs) bands (ev): -11.4209 -11.4209 -11.4209 -11.4209 -11.0159 -11.0159 -11.0159 -11.0159 -3.9190 -3.9190 -3.9190 -3.9190 -3.5401 -3.5401 -3.5401 -3.5401 -3.2993 -3.2993 -3.2993 -3.2993 -3.1615 -3.1615 -3.1615 -3.1615 k = 0.0000 0.4076 0.1444 ( 11338 PWs) bands (ev): -11.4172 -11.4172 -11.4172 -11.4172 -11.0205 -11.0205 -11.0205 -11.0205 -3.9073 -3.9073 -3.9073 -3.9073 -3.5342 -3.5342 -3.5342 -3.5342 -3.2825 -3.2825 -3.2825 -3.2825 -3.1688 -3.1688 -3.1688 -3.1688 k = 0.0000 0.4076 0.1625 ( 11324 PWs) bands (ev): -11.4132 -11.4132 -11.4132 -11.4132 -11.0255 -11.0255 -11.0255 -11.0255 -3.8947 -3.8947 -3.8947 -3.8947 -3.5276 -3.5276 -3.5276 -3.5276 -3.2635 -3.2635 -3.2635 -3.2635 -3.1768 -3.1768 -3.1768 -3.1768 k = 0.0000 0.4076 0.1805 ( 11328 PWs) bands (ev): -11.4089 -11.4089 -11.4089 -11.4089 -11.0309 -11.0309 -11.0309 -11.0309 -3.8813 -3.8813 -3.8813 -3.8813 -3.5205 -3.5205 -3.5205 -3.5205 -3.2426 -3.2426 -3.2426 -3.2426 -3.1854 -3.1854 -3.1854 -3.1854 k = 0.0000 0.4076 0.1986 ( 11312 PWs) bands (ev): -11.4044 -11.4044 -11.4044 -11.4044 -11.0364 -11.0364 -11.0364 -11.0364 -3.8675 -3.8675 -3.8675 -3.8675 -3.5129 -3.5129 -3.5129 -3.5129 -3.2199 -3.2199 -3.2199 -3.2199 -3.1944 -3.1944 -3.1944 -3.1944 k = 0.0000 0.4076 0.2166 ( 11322 PWs) bands (ev): -11.3999 -11.3999 -11.3999 -11.3999 -11.0419 -11.0419 -11.0419 -11.0419 -3.8536 -3.8536 -3.8536 -3.8536 -3.5049 -3.5049 -3.5049 -3.5049 -3.2039 -3.2039 -3.2039 -3.2039 -3.1957 -3.1957 -3.1957 -3.1957 k = 0.0000 0.4076 0.2347 ( 11326 PWs) bands (ev): -11.3954 -11.3954 -11.3954 -11.3954 -11.0475 -11.0475 -11.0475 -11.0475 -3.8398 -3.8398 -3.8398 -3.8398 -3.4968 -3.4968 -3.4968 -3.4968 -3.2135 -3.2135 -3.2135 -3.2135 -3.1701 -3.1701 -3.1701 -3.1701 k = 0.0000 0.4076 0.2527 ( 11334 PWs) bands (ev): -11.3910 -11.3910 -11.3910 -11.3910 -11.0528 -11.0528 -11.0528 -11.0528 -3.8265 -3.8265 -3.8265 -3.8265 -3.4885 -3.4885 -3.4885 -3.4885 -3.2231 -3.2231 -3.2231 -3.2231 -3.1436 -3.1436 -3.1436 -3.1436 k = 0.0000 0.4076 0.2708 ( 11336 PWs) bands (ev): -11.3869 -11.3869 -11.3869 -11.3869 -11.0578 -11.0578 -11.0578 -11.0578 -3.8139 -3.8139 -3.8139 -3.8139 -3.4804 -3.4804 -3.4804 -3.4804 -3.2324 -3.2324 -3.2324 -3.2324 -3.1169 -3.1169 -3.1169 -3.1169 k = 0.0000 0.4076 0.2888 ( 11324 PWs) bands (ev): -11.3831 -11.3831 -11.3831 -11.3831 -11.0623 -11.0623 -11.0623 -11.0623 -3.8025 -3.8025 -3.8025 -3.8025 -3.4727 -3.4727 -3.4727 -3.4727 -3.2413 -3.2413 -3.2413 -3.2413 -3.0912 -3.0912 -3.0912 -3.0912 k = 0.0000 0.4076 0.3069 ( 11334 PWs) bands (ev): -11.3798 -11.3798 -11.3798 -11.3798 -11.0663 -11.0663 -11.0663 -11.0663 -3.7926 -3.7926 -3.7926 -3.7926 -3.4656 -3.4656 -3.4656 -3.4656 -3.2493 -3.2493 -3.2493 -3.2493 -3.0688 -3.0688 -3.0688 -3.0688 k = 0.0000 0.4076 0.3249 ( 11332 PWs) bands (ev): -11.3771 -11.3771 -11.3771 -11.3771 -11.0695 -11.0695 -11.0695 -11.0695 -3.7845 -3.7845 -3.7845 -3.7845 -3.4596 -3.4596 -3.4596 -3.4596 -3.2561 -3.2561 -3.2561 -3.2561 -3.0532 -3.0532 -3.0532 -3.0532 k = 0.0000 0.4076 0.3430 ( 11328 PWs) bands (ev): -11.3751 -11.3751 -11.3751 -11.3751 -11.0719 -11.0719 -11.0719 -11.0719 -3.7785 -3.7785 -3.7785 -3.7785 -3.4549 -3.4549 -3.4549 -3.4549 -3.2613 -3.2613 -3.2613 -3.2613 -3.0461 -3.0461 -3.0461 -3.0461 k = 0.0000 0.4076 0.3610 ( 11338 PWs) bands (ev): -11.3738 -11.3738 -11.3738 -11.3738 -11.0734 -11.0734 -11.0734 -11.0734 -3.7748 -3.7748 -3.7748 -3.7748 -3.4519 -3.4519 -3.4519 -3.4519 -3.2647 -3.2647 -3.2647 -3.2647 -3.0441 -3.0441 -3.0441 -3.0441 k = 0.0000 0.4076 0.3791 ( 11344 PWs) bands (ev): -11.3734 -11.3734 -11.3734 -11.3734 -11.0739 -11.0739 -11.0739 -11.0739 -3.7736 -3.7736 -3.7736 -3.7736 -3.4508 -3.4508 -3.4508 -3.4508 -3.2658 -3.2658 -3.2658 -3.2658 -3.0439 -3.0439 -3.0439 -3.0439 k = 0.5000-0.0000 0.3791 ( 11352 PWs) bands (ev): -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -11.2151 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.7163 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 -3.3541 k = 0.5000-0.0000 0.3610 ( 11362 PWs) bands (ev): -11.2266 -11.2266 -11.2266 -11.2266 -11.2035 -11.2035 -11.2035 -11.2035 -3.7313 -3.7313 -3.7313 -3.7313 -3.7016 -3.7016 -3.7016 -3.7016 -3.3933 -3.3933 -3.3933 -3.3933 -3.3141 -3.3141 -3.3141 -3.3141 k = 0.5000-0.0000 0.3430 ( 11360 PWs) bands (ev): -11.2380 -11.2380 -11.2380 -11.2380 -11.1918 -11.1918 -11.1918 -11.1918 -3.7464 -3.7464 -3.7464 -3.7464 -3.6875 -3.6875 -3.6875 -3.6875 -3.4314 -3.4314 -3.4314 -3.4314 -3.2735 -3.2735 -3.2735 -3.2735 k = 0.5000-0.0000 0.3249 ( 11364 PWs) bands (ev): -11.2492 -11.2492 -11.2492 -11.2492 -11.1802 -11.1802 -11.1802 -11.1802 -3.7614 -3.7614 -3.7614 -3.7614 -3.6744 -3.6744 -3.6744 -3.6744 -3.4677 -3.4677 -3.4677 -3.4677 -3.2327 -3.2327 -3.2327 -3.2327 k = 0.5000-0.0000 0.3069 ( 11364 PWs) bands (ev): -11.2602 -11.2602 -11.2602 -11.2602 -11.1688 -11.1688 -11.1688 -11.1688 -3.7762 -3.7762 -3.7762 -3.7762 -3.6633 -3.6633 -3.6633 -3.6633 -3.5014 -3.5014 -3.5014 -3.5014 -3.1917 -3.1917 -3.1917 -3.1917 k = 0.5000-0.0000 0.2888 ( 11362 PWs) bands (ev): -11.2708 -11.2708 -11.2708 -11.2708 -11.1575 -11.1575 -11.1575 -11.1575 -3.7906 -3.7906 -3.7906 -3.7906 -3.6559 -3.6559 -3.6559 -3.6559 -3.5307 -3.5307 -3.5307 -3.5307 -3.1509 -3.1509 -3.1509 -3.1509 k = 0.5000-0.0000 0.2708 ( 11362 PWs) bands (ev): -11.2811 -11.2811 -11.2811 -11.2811 -11.1465 -11.1465 -11.1465 -11.1465 -3.8047 -3.8047 -3.8047 -3.8047 -3.6555 -3.6555 -3.6555 -3.6555 -3.5523 -3.5523 -3.5523 -3.5523 -3.1104 -3.1104 -3.1104 -3.1104 k = 0.5000-0.0000 0.2527 ( 11360 PWs) bands (ev): -11.2909 -11.2909 -11.2909 -11.2909 -11.1358 -11.1358 -11.1358 -11.1358 -3.8182 -3.8182 -3.8182 -3.8182 -3.6655 -3.6655 -3.6655 -3.6655 -3.5625 -3.5625 -3.5625 -3.5625 -3.0703 -3.0703 -3.0703 -3.0703 k = 0.5000-0.0000 0.2347 ( 11386 PWs) bands (ev): -11.3003 -11.3003 -11.3003 -11.3003 -11.1255 -11.1255 -11.1255 -11.1255 -3.8311 -3.8311 -3.8311 -3.8311 -3.6848 -3.6848 -3.6848 -3.6848 -3.5627 -3.5627 -3.5627 -3.5627 -3.0311 -3.0311 -3.0311 -3.0311 k = 0.5000-0.0000 0.2166 ( 11376 PWs) bands (ev): -11.3092 -11.3092 -11.3092 -11.3092 -11.1157 -11.1157 -11.1157 -11.1157 -3.8433 -3.8433 -3.8433 -3.8433 -3.7085 -3.7085 -3.7085 -3.7085 -3.5574 -3.5574 -3.5574 -3.5574 -2.9927 -2.9927 -2.9927 -2.9927 k = 0.5000-0.0000 0.1986 ( 11364 PWs) bands (ev): -11.3175 -11.3175 -11.3175 -11.3175 -11.1063 -11.1063 -11.1063 -11.1063 -3.8547 -3.8547 -3.8547 -3.8547 -3.7335 -3.7335 -3.7335 -3.7335 -3.5498 -3.5498 -3.5498 -3.5498 -2.9555 -2.9555 -2.9555 -2.9555 k = 0.5000-0.0000 0.1805 ( 11384 PWs) bands (ev): -11.3252 -11.3252 -11.3252 -11.3252 -11.0976 -11.0976 -11.0976 -11.0976 -3.8654 -3.8654 -3.8654 -3.8654 -3.7581 -3.7581 -3.7581 -3.7581 -3.5417 -3.5417 -3.5417 -3.5417 -2.9649 -2.9649 -2.9649 -2.9649 k = 0.5000-0.0000 0.1625 ( 11372 PWs) bands (ev): -11.3323 -11.3323 -11.3323 -11.3323 -11.0895 -11.0895 -11.0895 -11.0895 -3.8752 -3.8752 -3.8752 -3.8752 -3.7813 -3.7813 -3.7813 -3.7813 -3.5337 -3.5337 -3.5337 -3.5337 -2.9796 -2.9796 -2.9796 -2.9796 k = 0.5000-0.0000 0.1444 ( 11372 PWs) bands (ev): -11.3388 -11.3388 -11.3388 -11.3388 -11.0820 -11.0820 -11.0820 -11.0820 -3.8841 -3.8841 -3.8841 -3.8841 -3.8028 -3.8028 -3.8028 -3.8028 -3.5263 -3.5263 -3.5263 -3.5263 -2.9926 -2.9926 -2.9926 -2.9926 k = 0.5000-0.0000 0.1264 ( 11364 PWs) bands (ev): -11.3445 -11.3445 -11.3445 -11.3445 -11.0754 -11.0754 -11.0754 -11.0754 -3.8920 -3.8920 -3.8920 -3.8920 -3.8223 -3.8223 -3.8223 -3.8223 -3.5195 -3.5195 -3.5195 -3.5195 -3.0039 -3.0039 -3.0039 -3.0039 k = 0.5000-0.0000 0.1083 ( 11356 PWs) bands (ev): -11.3496 -11.3496 -11.3496 -11.3496 -11.0695 -11.0695 -11.0695 -11.0695 -3.8990 -3.8990 -3.8990 -3.8990 -3.8395 -3.8395 -3.8395 -3.8395 -3.5137 -3.5137 -3.5137 -3.5137 -3.0136 -3.0136 -3.0136 -3.0136 k = 0.5000-0.0000 0.0903 ( 11360 PWs) bands (ev): -11.3539 -11.3539 -11.3539 -11.3539 -11.0644 -11.0644 -11.0644 -11.0644 -3.9049 -3.9049 -3.9049 -3.9049 -3.8542 -3.8542 -3.8542 -3.8542 -3.5087 -3.5087 -3.5087 -3.5087 -3.0217 -3.0217 -3.0217 -3.0217 k = 0.5000-0.0000 0.0722 ( 11340 PWs) bands (ev): -11.3574 -11.3574 -11.3574 -11.3574 -11.0602 -11.0602 -11.0602 -11.0602 -3.9098 -3.9098 -3.9098 -3.9098 -3.8665 -3.8665 -3.8665 -3.8665 -3.5046 -3.5046 -3.5046 -3.5046 -3.0282 -3.0282 -3.0282 -3.0282 k = 0.5000-0.0000 0.0542 ( 11332 PWs) bands (ev): -11.3602 -11.3602 -11.3602 -11.3602 -11.0569 -11.0569 -11.0569 -11.0569 -3.9136 -3.9136 -3.9136 -3.9136 -3.8761 -3.8761 -3.8761 -3.8761 -3.5015 -3.5015 -3.5015 -3.5015 -3.0332 -3.0332 -3.0332 -3.0332 k = 0.5000-0.0000 0.0361 ( 11322 PWs) bands (ev): -11.3621 -11.3621 -11.3621 -11.3621 -11.0546 -11.0546 -11.0546 -11.0546 -3.9164 -3.9164 -3.9164 -3.9164 -3.8830 -3.8830 -3.8830 -3.8830 -3.4993 -3.4993 -3.4993 -3.4993 -3.0367 -3.0367 -3.0367 -3.0367 k = 0.5000-0.0000 0.0181 ( 11316 PWs) bands (ev): -11.3633 -11.3633 -11.3633 -11.3633 -11.0531 -11.0531 -11.0531 -11.0531 -3.9180 -3.9180 -3.9180 -3.9180 -3.8871 -3.8871 -3.8871 -3.8871 -3.4980 -3.4980 -3.4980 -3.4980 -3.0388 -3.0388 -3.0388 -3.0388 k = 0.5000-0.0000-0.0000 ( 11304 PWs) bands (ev): -11.3637 -11.3637 -11.3637 -11.3637 -11.0526 -11.0526 -11.0526 -11.0526 -3.9186 -3.9186 -3.9186 -3.9186 -3.8885 -3.8885 -3.8885 -3.8885 -3.4975 -3.4975 -3.4975 -3.4975 -3.0395 -3.0395 -3.0395 -3.0395 k = 0.5000 0.4076-0.0000 ( 11376 PWs) bands (ev): -11.3607 -11.3607 -11.3607 -11.3607 -11.0525 -11.0525 -11.0525 -11.0525 -4.1932 -4.1932 -4.1932 -4.1932 -3.8594 -3.8594 -3.8594 -3.8594 -3.6137 -3.6137 -3.6137 -3.6137 -2.7144 -2.7144 -2.7144 -2.7144 k = 0.5000 0.4076 0.0181 ( 11364 PWs) bands (ev): -11.3603 -11.3603 -11.3603 -11.3603 -11.0529 -11.0529 -11.0529 -11.0529 -4.1930 -4.1930 -4.1930 -4.1930 -3.8572 -3.8572 -3.8572 -3.8572 -3.6148 -3.6148 -3.6148 -3.6148 -2.7139 -2.7139 -2.7139 -2.7139 k = 0.5000 0.4076 0.0361 ( 11356 PWs) bands (ev): -11.3591 -11.3591 -11.3591 -11.3591 -11.0543 -11.0543 -11.0543 -11.0543 -4.1923 -4.1923 -4.1923 -4.1923 -3.8508 -3.8508 -3.8508 -3.8508 -3.6184 -3.6184 -3.6184 -3.6184 -2.7124 -2.7124 -2.7124 -2.7124 k = 0.5000 0.4076 0.0542 ( 11348 PWs) bands (ev): -11.3571 -11.3571 -11.3571 -11.3571 -11.0567 -11.0567 -11.0567 -11.0567 -4.1910 -4.1910 -4.1910 -4.1910 -3.8402 -3.8402 -3.8402 -3.8402 -3.6244 -3.6244 -3.6244 -3.6244 -2.7099 -2.7099 -2.7099 -2.7099 k = 0.5000 0.4076 0.0722 ( 11336 PWs) bands (ev): -11.3544 -11.3544 -11.3544 -11.3544 -11.0599 -11.0599 -11.0599 -11.0599 -4.1891 -4.1891 -4.1891 -4.1891 -3.8256 -3.8256 -3.8256 -3.8256 -3.6327 -3.6327 -3.6327 -3.6327 -2.7065 -2.7065 -2.7065 -2.7065 k = 0.5000 0.4076 0.0903 ( 11340 PWs) bands (ev): -11.3509 -11.3509 -11.3509 -11.3509 -11.0640 -11.0640 -11.0640 -11.0640 -4.1864 -4.1864 -4.1864 -4.1864 -3.8073 -3.8073 -3.8073 -3.8073 -3.6432 -3.6432 -3.6432 -3.6432 -2.7021 -2.7021 -2.7021 -2.7021 k = 0.5000 0.4076 0.1083 ( 11348 PWs) bands (ev): -11.3466 -11.3466 -11.3466 -11.3466 -11.0690 -11.0690 -11.0690 -11.0690 -4.1827 -4.1827 -4.1827 -4.1827 -3.7854 -3.7854 -3.7854 -3.7854 -3.6557 -3.6557 -3.6557 -3.6557 -2.6967 -2.6967 -2.6967 -2.6967 k = 0.5000 0.4076 0.1264 ( 11360 PWs) bands (ev): -11.3416 -11.3416 -11.3416 -11.3416 -11.0749 -11.0749 -11.0749 -11.0749 -4.1780 -4.1780 -4.1780 -4.1780 -3.7603 -3.7603 -3.7603 -3.7603 -3.6702 -3.6702 -3.6702 -3.6702 -2.6904 -2.6904 -2.6904 -2.6904 k = 0.5000 0.4076 0.1444 ( 11372 PWs) bands (ev): -11.3359 -11.3359 -11.3359 -11.3359 -11.0815 -11.0815 -11.0815 -11.0815 -4.1720 -4.1720 -4.1720 -4.1720 -3.7321 -3.7321 -3.7321 -3.7321 -3.6865 -3.6865 -3.6865 -3.6865 -2.7105 -2.7105 -2.7105 -2.7105 k = 0.5000 0.4076 0.1625 ( 11376 PWs) bands (ev): -11.3295 -11.3295 -11.3295 -11.3295 -11.0888 -11.0888 -11.0888 -11.0888 -4.1647 -4.1647 -4.1647 -4.1647 -3.7043 -3.7043 -3.7043 -3.7043 -3.7012 -3.7012 -3.7012 -3.7012 -2.7366 -2.7366 -2.7366 -2.7366 k = 0.5000 0.4076 0.1805 ( 11372 PWs) bands (ev): -11.3225 -11.3225 -11.3225 -11.3225 -11.0969 -11.0969 -11.0969 -11.0969 -4.1561 -4.1561 -4.1561 -4.1561 -3.7236 -3.7236 -3.7236 -3.7236 -3.6677 -3.6677 -3.6677 -3.6677 -2.7652 -2.7652 -2.7652 -2.7652 k = 0.5000 0.4076 0.1986 ( 11364 PWs) bands (ev): -11.3148 -11.3148 -11.3148 -11.3148 -11.1055 -11.1055 -11.1055 -11.1055 -4.1461 -4.1461 -4.1461 -4.1461 -3.7441 -3.7441 -3.7441 -3.7441 -3.6320 -3.6320 -3.6320 -3.6320 -2.7960 -2.7960 -2.7960 -2.7960 k = 0.5000 0.4076 0.2166 ( 11344 PWs) bands (ev): -11.3066 -11.3066 -11.3066 -11.3066 -11.1148 -11.1148 -11.1148 -11.1148 -4.1346 -4.1346 -4.1346 -4.1346 -3.7656 -3.7656 -3.7656 -3.7656 -3.5941 -3.5941 -3.5941 -3.5941 -2.8291 -2.8291 -2.8291 -2.8291 k = 0.5000 0.4076 0.2347 ( 11328 PWs) bands (ev): -11.2978 -11.2978 -11.2978 -11.2978 -11.1245 -11.1245 -11.1245 -11.1245 -4.1218 -4.1218 -4.1218 -4.1218 -3.7879 -3.7879 -3.7879 -3.7879 -3.5545 -3.5545 -3.5545 -3.5545 -2.8642 -2.8642 -2.8642 -2.8642 k = 0.5000 0.4076 0.2527 ( 11324 PWs) bands (ev): -11.2885 -11.2885 -11.2885 -11.2885 -11.1347 -11.1347 -11.1347 -11.1347 -4.1076 -4.1076 -4.1076 -4.1076 -3.8109 -3.8109 -3.8109 -3.8109 -3.5132 -3.5132 -3.5132 -3.5132 -2.9012 -2.9012 -2.9012 -2.9012 k = 0.5000 0.4076 0.2708 ( 11324 PWs) bands (ev): -11.2787 -11.2787 -11.2787 -11.2787 -11.1453 -11.1453 -11.1453 -11.1453 -4.0921 -4.0921 -4.0921 -4.0921 -3.8344 -3.8344 -3.8344 -3.8344 -3.4706 -3.4706 -3.4706 -3.4706 -2.9401 -2.9401 -2.9401 -2.9400 k = 0.5000 0.4076 0.2888 ( 11324 PWs) bands (ev): -11.2685 -11.2685 -11.2685 -11.2685 -11.1562 -11.1562 -11.1562 -11.1562 -4.0753 -4.0753 -4.0753 -4.0753 -3.8582 -3.8582 -3.8582 -3.8582 -3.4269 -3.4269 -3.4269 -3.4269 -2.9805 -2.9805 -2.9805 -2.9805 k = 0.5000 0.4076 0.3069 ( 11320 PWs) bands (ev): -11.2580 -11.2580 -11.2580 -11.2580 -11.1674 -11.1674 -11.1674 -11.1674 -4.0573 -4.0573 -4.0573 -4.0573 -3.8820 -3.8820 -3.8820 -3.8820 -3.3822 -3.3822 -3.3822 -3.3822 -3.0223 -3.0223 -3.0223 -3.0223 k = 0.5000 0.4076 0.3249 ( 11308 PWs) bands (ev): -11.2471 -11.2471 -11.2471 -11.2471 -11.1787 -11.1787 -11.1787 -11.1787 -4.0381 -4.0381 -4.0381 -4.0381 -3.9058 -3.9058 -3.9058 -3.9058 -3.3370 -3.3370 -3.3370 -3.3370 -3.0653 -3.0653 -3.0653 -3.0653 k = 0.5000 0.4076 0.3430 ( 11328 PWs) bands (ev): -11.2360 -11.2360 -11.2360 -11.2360 -11.1902 -11.1902 -11.1902 -11.1902 -4.0180 -4.0180 -4.0180 -4.0180 -3.9293 -3.9293 -3.9293 -3.9293 -3.2913 -3.2913 -3.2913 -3.2913 -3.1094 -3.1094 -3.1094 -3.1094 k = 0.5000 0.4076 0.3610 ( 11336 PWs) bands (ev): -11.2247 -11.2247 -11.2247 -11.2247 -11.2017 -11.2017 -11.2017 -11.2017 -3.9969 -3.9969 -3.9969 -3.9969 -3.9524 -3.9524 -3.9524 -3.9524 -3.2455 -3.2455 -3.2455 -3.2455 -3.1543 -3.1543 -3.1543 -3.1543 k = 0.5000 0.4076 0.3791 ( 11320 PWs) bands (ev): -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -11.2133 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.9750 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 -3.1997 Writing output data file H2.save init_run : 0.08s CPU 0.17s WALL ( 1 calls) electrons : 100.58s CPU 101.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 100.58s CPU 101.97s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 296 calls) cegterg : 92.81s CPU 93.80s WALL ( 409 calls) Called by sum_band: Called by *egterg: h_psi : 58.57s CPU 59.65s WALL ( 6878 calls) s_psi : 0.28s CPU 0.32s WALL ( 6878 calls) g_psi : 0.16s CPU 0.15s WALL ( 6173 calls) cdiaghg : 31.84s CPU 32.06s WALL ( 6469 calls) cegterg:over : 3.34s CPU 3.41s WALL ( 6173 calls) cegterg:upda : 2.62s CPU 2.57s WALL ( 6173 calls) cegterg:last : 1.50s CPU 1.49s WALL ( 1206 calls) cdiaghg:chol : 1.26s CPU 1.38s WALL ( 6469 calls) cdiaghg:inve : 0.30s CPU 0.28s WALL ( 6469 calls) cdiaghg:para : 1.80s CPU 1.88s WALL ( 12938 calls) Called by h_psi: h_psi:vloc : 57.35s CPU 58.27s WALL ( 6878 calls) h_psi:vnl : 1.17s CPU 1.30s WALL ( 6878 calls) add_vuspsi : 0.31s CPU 0.38s WALL ( 6878 calls) General routines calbec : 0.84s CPU 0.91s WALL ( 6878 calls) fft : 0.01s CPU 0.01s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 55.62s CPU 56.55s WALL ( 365948 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.14s WALL ( 592 calls) Parallel routines fft_scatter : 38.10s CPU 38.91s WALL ( 365970 calls) PWSCF : 1m58.00s CPU 2m 7.88s WALL This run was terminated on: 0:41:41 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=