Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 10: 2: 2 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: ./Y.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 30 8 1839 852 129 Max 52 31 9 1843 878 135 Sum 3689 2229 639 132525 62349 9501 bravais-lattice index = 14 lattice parameter (alat) = 17.2135 a.u. unit-cell volume = 1894.9117 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.213514 celldm(2)= 0.607151 celldm(3)= 0.633879 celldm(4)= 0.261019 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.607151 0.000000 ) a(3) = ( 0.000000 0.165455 0.611904 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.647036 -0.445347 ) b(3) = ( 0.000000 0.000000 1.634242 ) PseudoPot. # 1 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 233 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042918 k( 2) = ( 0.0000000 0.0000000 0.0281766), wk = 0.0042918 k( 3) = ( 0.0000000 0.0000000 0.0563532), wk = 0.0042918 k( 4) = ( 0.0000000 0.0000000 0.0845298), wk = 0.0042918 k( 5) = ( 0.0000000 0.0000000 0.1127064), wk = 0.0042918 k( 6) = ( 0.0000000 0.0000000 0.1408830), wk = 0.0042918 k( 7) = ( 0.0000000 0.0000000 0.1690596), wk = 0.0042918 k( 8) = ( 0.0000000 0.0000000 0.1972362), wk = 0.0042918 k( 9) = ( 0.0000000 0.0000000 0.2254128), wk = 0.0042918 k( 10) = ( 0.0000000 0.0000000 0.2535893), wk = 0.0042918 k( 11) = ( 0.0000000 0.0000000 0.2817659), wk = 0.0042918 k( 12) = ( 0.0000000 0.0000000 0.3099425), wk = 0.0042918 k( 13) = ( 0.0000000 0.0000000 0.3381191), wk = 0.0042918 k( 14) = ( 0.0000000 0.0000000 0.3662957), wk = 0.0042918 k( 15) = ( 0.0000000 0.0000000 0.3944723), wk = 0.0042918 k( 16) = ( 0.0000000 0.0000000 0.4226489), wk = 0.0042918 k( 17) = ( 0.0000000 0.0000000 0.4508255), wk = 0.0042918 k( 18) = ( 0.0000000 0.0000000 0.4790021), wk = 0.0042918 k( 19) = ( 0.0000000 0.0000000 0.5071787), wk = 0.0042918 k( 20) = ( 0.0000000 0.0000000 0.5353553), wk = 0.0042918 k( 21) = ( 0.0000000 0.0000000 0.5635319), wk = 0.0042918 k( 22) = ( 0.0000000 0.0000000 0.5917085), wk = 0.0042918 k( 23) = ( 0.0000000 0.0000000 0.6198851), wk = 0.0042918 k( 24) = ( 0.0000000 0.0000000 0.6480617), wk = 0.0042918 k( 25) = ( 0.0000000 0.0000000 0.6762383), wk = 0.0042918 k( 26) = ( 0.0000000 0.0000000 0.7044149), wk = 0.0042918 k( 27) = ( 0.0000000 0.0000000 0.7325915), wk = 0.0042918 k( 28) = ( 0.0000000 0.0000000 0.7607681), wk = 0.0042918 k( 29) = ( 0.0000000 0.0000000 0.7889447), wk = 0.0042918 k( 30) = ( 0.0000000 0.0000000 0.8171212), wk = 0.0042918 k( 31) = ( 0.0000000 0.0000000 0.8171212), wk = 0.0042918 k( 32) = ( 0.0000000 0.0288167 0.8171213), wk = 0.0042918 k( 33) = ( 0.0000000 0.0576334 0.8171212), wk = 0.0042918 k( 34) = ( 0.0000000 0.0864500 0.8171212), wk = 0.0042918 k( 35) = ( 0.0000000 0.1152667 0.8171213), wk = 0.0042918 k( 36) = ( 0.0000000 0.1440834 0.8171213), wk = 0.0042918 k( 37) = ( 0.0000000 0.1729001 0.8171213), wk = 0.0042918 k( 38) = ( 0.0000000 0.2017168 0.8171213), wk = 0.0042918 k( 39) = ( 0.0000000 0.2305334 0.8171213), wk = 0.0042918 k( 40) = ( 0.0000000 0.2593501 0.8171213), wk = 0.0042918 k( 41) = ( 0.0000000 0.2881668 0.8171213), wk = 0.0042918 k( 42) = ( 0.0000000 0.3169835 0.8171212), wk = 0.0042918 k( 43) = ( 0.0000000 0.3458002 0.8171212), wk = 0.0042918 k( 44) = ( 0.0000000 0.3746168 0.8171212), wk = 0.0042918 k( 45) = ( 0.0000000 0.4034335 0.8171212), wk = 0.0042918 k( 46) = ( 0.0000000 0.4322502 0.8171212), wk = 0.0042918 k( 47) = ( 0.0000000 0.4610669 0.8171212), wk = 0.0042918 k( 48) = ( 0.0000000 0.4898836 0.8171212), wk = 0.0042918 k( 49) = ( 0.0000000 0.5187003 0.8171212), wk = 0.0042918 k( 50) = ( 0.0000000 0.5475169 0.8171212), wk = 0.0042918 k( 51) = ( 0.0000000 0.5763336 0.8171212), wk = 0.0042918 k( 52) = ( 0.0000000 0.6051503 0.8171212), wk = 0.0042918 k( 53) = ( 0.0000000 0.6339670 0.8171212), wk = 0.0042918 k( 54) = ( 0.0000000 0.6627837 0.8171213), wk = 0.0042918 k( 55) = ( 0.0000000 0.6627837 0.8171213), wk = 0.0042918 k( 56) = ( 0.0000000 0.6788571 0.7948539), wk = 0.0042918 k( 57) = ( 0.0000000 0.6949305 0.7725866), wk = 0.0042918 k( 58) = ( 0.0000000 0.7110040 0.7503193), wk = 0.0042918 k( 59) = ( 0.0000000 0.7270774 0.7280519), wk = 0.0042918 k( 60) = ( 0.0000000 0.7431509 0.7057846), wk = 0.0042918 k( 61) = ( 0.0000000 0.7592243 0.6835173), wk = 0.0042918 k( 62) = ( 0.0000000 0.7752977 0.6612499), wk = 0.0042918 k( 63) = ( 0.0000000 0.7913712 0.6389826), wk = 0.0042918 k( 64) = ( 0.0000000 0.8074446 0.6167152), wk = 0.0042918 k( 65) = ( 0.0000000 0.8235181 0.5944479), wk = 0.0042918 k( 66) = ( 0.0000000 0.8235181 0.5944479), wk = 0.0042918 k( 67) = ( 0.0277778 0.8235181 0.5944479), wk = 0.0042918 k( 68) = ( 0.0555556 0.8235181 0.5944479), wk = 0.0042918 k( 69) = ( 0.0833333 0.8235181 0.5944479), wk = 0.0042918 k( 70) = ( 0.1111111 0.8235181 0.5944479), wk = 0.0042918 k( 71) = ( 0.1388889 0.8235181 0.5944479), wk = 0.0042918 k( 72) = ( 0.1666667 0.8235181 0.5944479), wk = 0.0042918 k( 73) = ( 0.1944444 0.8235181 0.5944479), wk = 0.0042918 k( 74) = ( 0.2222222 0.8235181 0.5944479), wk = 0.0042918 k( 75) = ( 0.2500000 0.8235181 0.5944479), wk = 0.0042918 k( 76) = ( 0.2777778 0.8235181 0.5944479), wk = 0.0042918 k( 77) = ( 0.3055556 0.8235181 0.5944479), wk = 0.0042918 k( 78) = ( 0.3333333 0.8235181 0.5944479), wk = 0.0042918 k( 79) = ( 0.3611111 0.8235181 0.5944479), wk = 0.0042918 k( 80) = ( 0.3888889 0.8235181 0.5944479), wk = 0.0042918 k( 81) = ( 0.4166667 0.8235181 0.5944479), wk = 0.0042918 k( 82) = ( 0.4444444 0.8235181 0.5944479), wk = 0.0042918 k( 83) = ( 0.4722222 0.8235181 0.5944479), wk = 0.0042918 k( 84) = ( 0.5000000 0.8235181 0.5944479), wk = 0.0042918 k( 85) = ( 0.5000000 0.8235181 0.5944479), wk = 0.0042918 k( 86) = ( 0.5000000 0.8395915 0.5721806), wk = 0.0042918 k( 87) = ( 0.5000000 0.8556650 0.5499132), wk = 0.0042918 k( 88) = ( 0.5000000 0.8717384 0.5276459), wk = 0.0042918 k( 89) = ( 0.5000000 0.8878118 0.5053786), wk = 0.0042918 k( 90) = ( 0.5000000 0.9038853 0.4831112), wk = 0.0042918 k( 91) = ( 0.5000000 0.9199587 0.4608439), wk = 0.0042918 k( 92) = ( 0.5000000 0.9360322 0.4385766), wk = 0.0042918 k( 93) = ( 0.5000000 0.9521056 0.4163092), wk = 0.0042918 k( 94) = ( 0.5000000 0.9681791 0.3940419), wk = 0.0042918 k( 95) = ( 0.5000000 0.9842525 0.3717746), wk = 0.0042918 k( 96) = ( 0.5000000 0.9842525 0.3717746), wk = 0.0042918 k( 97) = ( 0.5000000 0.9769464 0.3447542), wk = 0.0042918 k( 98) = ( 0.5000000 0.9696403 0.3177339), wk = 0.0042918 k( 99) = ( 0.5000000 0.9623342 0.2907135), wk = 0.0042918 k( 100) = ( 0.5000000 0.9550280 0.2636931), wk = 0.0042918 k( 101) = ( 0.5000000 0.9477219 0.2366728), wk = 0.0042918 k( 102) = ( 0.5000000 0.9404158 0.2096524), wk = 0.0042918 k( 103) = ( 0.5000000 0.9331097 0.1826321), wk = 0.0042918 k( 104) = ( 0.5000000 0.9258036 0.1556117), wk = 0.0042918 k( 105) = ( 0.5000000 0.9184975 0.1285913), wk = 0.0042918 k( 106) = ( 0.5000000 0.9111914 0.1015710), wk = 0.0042918 k( 107) = ( 0.5000000 0.9038853 0.0745506), wk = 0.0042918 k( 108) = ( 0.5000000 0.8965792 0.0475303), wk = 0.0042918 k( 109) = ( 0.5000000 0.8892731 0.0205099), wk = 0.0042918 k( 110) = ( 0.5000000 0.8819670 -0.0065105), wk = 0.0042918 k( 111) = ( 0.5000000 0.8746609 -0.0335308), wk = 0.0042918 k( 112) = ( 0.5000000 0.8673547 -0.0605512), wk = 0.0042918 k( 113) = ( 0.5000000 0.8600486 -0.0875715), wk = 0.0042918 k( 114) = ( 0.5000000 0.8527425 -0.1145919), wk = 0.0042918 k( 115) = ( 0.5000000 0.8454364 -0.1416123), wk = 0.0042918 k( 116) = ( 0.5000000 0.8381303 -0.1686326), wk = 0.0042918 k( 117) = ( 0.5000000 0.8308242 -0.1956530), wk = 0.0042918 k( 118) = ( 0.5000000 0.8235181 -0.2226733), wk = 0.0042918 k( 119) = ( 0.5000000 0.8235181 -0.2226733), wk = 0.0042918 k( 120) = ( 0.4722222 0.8235181 -0.2226733), wk = 0.0042918 k( 121) = ( 0.4444444 0.8235181 -0.2226733), wk = 0.0042918 k( 122) = ( 0.4166667 0.8235181 -0.2226733), wk = 0.0042918 k( 123) = ( 0.3888889 0.8235181 -0.2226733), wk = 0.0042918 k( 124) = ( 0.3611111 0.8235181 -0.2226733), wk = 0.0042918 k( 125) = ( 0.3333333 0.8235181 -0.2226733), wk = 0.0042918 k( 126) = ( 0.3055556 0.8235181 -0.2226733), wk = 0.0042918 k( 127) = ( 0.2777778 0.8235181 -0.2226733), wk = 0.0042918 k( 128) = ( 0.2500000 0.8235181 -0.2226733), wk = 0.0042918 k( 129) = ( 0.2222222 0.8235181 -0.2226733), wk = 0.0042918 k( 130) = ( 0.1944444 0.8235181 -0.2226733), wk = 0.0042918 k( 131) = ( 0.1666667 0.8235181 -0.2226733), wk = 0.0042918 k( 132) = ( 0.1388889 0.8235181 -0.2226733), wk = 0.0042918 k( 133) = ( 0.1111111 0.8235181 -0.2226733), wk = 0.0042918 k( 134) = ( 0.0833333 0.8235181 -0.2226733), wk = 0.0042918 k( 135) = ( 0.0555556 0.8235181 -0.2226733), wk = 0.0042918 k( 136) = ( 0.0277778 0.8235181 -0.2226733), wk = 0.0042918 k( 137) = ( 0.0000000 0.8235181 -0.2226733), wk = 0.0042918 k( 138) = ( 0.0000000 0.8235181 -0.2226733), wk = 0.0042918 k( 139) = ( 0.0000000 0.8308242 -0.1956530), wk = 0.0042918 k( 140) = ( 0.0000000 0.8381303 -0.1686326), wk = 0.0042918 k( 141) = ( 0.0000000 0.8454364 -0.1416123), wk = 0.0042918 k( 142) = ( 0.0000000 0.8527425 -0.1145919), wk = 0.0042918 k( 143) = ( 0.0000000 0.8600486 -0.0875715), wk = 0.0042918 k( 144) = ( 0.0000000 0.8673547 -0.0605512), wk = 0.0042918 k( 145) = ( 0.0000000 0.8746609 -0.0335308), wk = 0.0042918 k( 146) = ( 0.0000000 0.8819670 -0.0065105), wk = 0.0042918 k( 147) = ( 0.0000000 0.8892731 0.0205099), wk = 0.0042918 k( 148) = ( 0.0000000 0.8965792 0.0475303), wk = 0.0042918 k( 149) = ( 0.0000000 0.9038853 0.0745506), wk = 0.0042918 k( 150) = ( 0.0000000 0.9111914 0.1015710), wk = 0.0042918 k( 151) = ( 0.0000000 0.9184975 0.1285913), wk = 0.0042918 k( 152) = ( 0.0000000 0.9258036 0.1556117), wk = 0.0042918 k( 153) = ( 0.0000000 0.9331097 0.1826321), wk = 0.0042918 k( 154) = ( 0.0000000 0.9404158 0.2096524), wk = 0.0042918 k( 155) = ( 0.0000000 0.9477219 0.2366728), wk = 0.0042918 k( 156) = ( 0.0000000 0.9550280 0.2636931), wk = 0.0042918 k( 157) = ( 0.0000000 0.9623342 0.2907135), wk = 0.0042918 k( 158) = ( 0.0000000 0.9696403 0.3177339), wk = 0.0042918 k( 159) = ( 0.0000000 0.9769464 0.3447542), wk = 0.0042918 k( 160) = ( 0.0000000 0.9842525 0.3717746), wk = 0.0042918 k( 161) = ( 0.5000000 0.6627837 0.8171213), wk = 0.0042918 k( 162) = ( 0.5000000 0.6339670 0.8171212), wk = 0.0042918 k( 163) = ( 0.5000000 0.6051503 0.8171212), wk = 0.0042918 k( 164) = ( 0.5000000 0.5763336 0.8171212), wk = 0.0042918 k( 165) = ( 0.5000000 0.5475169 0.8171212), wk = 0.0042918 k( 166) = ( 0.5000000 0.5187003 0.8171212), wk = 0.0042918 k( 167) = ( 0.5000000 0.4898836 0.8171212), wk = 0.0042918 k( 168) = ( 0.5000000 0.4610669 0.8171212), wk = 0.0042918 k( 169) = ( 0.5000000 0.4322502 0.8171212), wk = 0.0042918 k( 170) = ( 0.5000000 0.4034335 0.8171212), wk = 0.0042918 k( 171) = ( 0.5000000 0.3746168 0.8171212), wk = 0.0042918 k( 172) = ( 0.5000000 0.3458002 0.8171212), wk = 0.0042918 k( 173) = ( 0.5000000 0.3169835 0.8171212), wk = 0.0042918 k( 174) = ( 0.5000000 0.2881668 0.8171213), wk = 0.0042918 k( 175) = ( 0.5000000 0.2593501 0.8171213), wk = 0.0042918 k( 176) = ( 0.5000000 0.2305334 0.8171213), wk = 0.0042918 k( 177) = ( 0.5000000 0.2017168 0.8171213), wk = 0.0042918 k( 178) = ( 0.5000000 0.1729001 0.8171213), wk = 0.0042918 k( 179) = ( 0.5000000 0.1440834 0.8171213), wk = 0.0042918 k( 180) = ( 0.5000000 0.1152667 0.8171213), wk = 0.0042918 k( 181) = ( 0.5000000 0.0864500 0.8171212), wk = 0.0042918 k( 182) = ( 0.5000000 0.0576334 0.8171212), wk = 0.0042918 k( 183) = ( 0.5000000 0.0288167 0.8171213), wk = 0.0042918 k( 184) = ( 0.5000000 -0.0000000 0.8171212), wk = 0.0042918 k( 185) = ( 0.5000000 -0.0000000 0.8171212), wk = 0.0042918 k( 186) = ( 0.5000000 -0.0000000 0.7889447), wk = 0.0042918 k( 187) = ( 0.5000000 -0.0000000 0.7607681), wk = 0.0042918 k( 188) = ( 0.5000000 -0.0000000 0.7325915), wk = 0.0042918 k( 189) = ( 0.5000000 -0.0000000 0.7044149), wk = 0.0042918 k( 190) = ( 0.5000000 -0.0000000 0.6762383), wk = 0.0042918 k( 191) = ( 0.5000000 -0.0000000 0.6480617), wk = 0.0042918 k( 192) = ( 0.5000000 -0.0000000 0.6198851), wk = 0.0042918 k( 193) = ( 0.5000000 -0.0000000 0.5917085), wk = 0.0042918 k( 194) = ( 0.5000000 -0.0000000 0.5635319), wk = 0.0042918 k( 195) = ( 0.5000000 -0.0000000 0.5353553), wk = 0.0042918 k( 196) = ( 0.5000000 -0.0000000 0.5071787), wk = 0.0042918 k( 197) = ( 0.5000000 -0.0000000 0.4790021), wk = 0.0042918 k( 198) = ( 0.5000000 -0.0000000 0.4508255), wk = 0.0042918 k( 199) = ( 0.5000000 -0.0000000 0.4226489), wk = 0.0042918 k( 200) = ( 0.5000000 -0.0000000 0.3944723), wk = 0.0042918 k( 201) = ( 0.5000000 -0.0000000 0.3662957), wk = 0.0042918 k( 202) = ( 0.5000000 -0.0000000 0.3381191), wk = 0.0042918 k( 203) = ( 0.5000000 -0.0000000 0.3099425), wk = 0.0042918 k( 204) = ( 0.5000000 -0.0000000 0.2817659), wk = 0.0042918 k( 205) = ( 0.5000000 -0.0000000 0.2535893), wk = 0.0042918 k( 206) = ( 0.5000000 -0.0000000 0.2254128), wk = 0.0042918 k( 207) = ( 0.5000000 -0.0000000 0.1972362), wk = 0.0042918 k( 208) = ( 0.5000000 -0.0000000 0.1690596), wk = 0.0042918 k( 209) = ( 0.5000000 -0.0000000 0.1408830), wk = 0.0042918 k( 210) = ( 0.5000000 -0.0000000 0.1127064), wk = 0.0042918 k( 211) = ( 0.5000000 -0.0000000 0.0845298), wk = 0.0042918 k( 212) = ( 0.5000000 -0.0000000 0.0563532), wk = 0.0042918 k( 213) = ( 0.5000000 -0.0000000 0.0281766), wk = 0.0042918 k( 214) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0042918 k( 215) = ( 0.0000000 0.0000000 0.8171212), wk = 0.0042918 k( 216) = ( 0.0277778 -0.0000000 0.8171212), wk = 0.0042918 k( 217) = ( 0.0555556 -0.0000000 0.8171212), wk = 0.0042918 k( 218) = ( 0.0833333 -0.0000000 0.8171212), wk = 0.0042918 k( 219) = ( 0.1111111 -0.0000000 0.8171212), wk = 0.0042918 k( 220) = ( 0.1388889 -0.0000000 0.8171212), wk = 0.0042918 k( 221) = ( 0.1666667 -0.0000000 0.8171212), wk = 0.0042918 k( 222) = ( 0.1944444 -0.0000000 0.8171212), wk = 0.0042918 k( 223) = ( 0.2222222 -0.0000000 0.8171212), wk = 0.0042918 k( 224) = ( 0.2500000 -0.0000000 0.8171212), wk = 0.0042918 k( 225) = ( 0.2777778 -0.0000000 0.8171212), wk = 0.0042918 k( 226) = ( 0.3055556 -0.0000000 0.8171212), wk = 0.0042918 k( 227) = ( 0.3333333 -0.0000000 0.8171212), wk = 0.0042918 k( 228) = ( 0.3611111 -0.0000000 0.8171212), wk = 0.0042918 k( 229) = ( 0.3888889 -0.0000000 0.8171212), wk = 0.0042918 k( 230) = ( 0.4166667 -0.0000000 0.8171212), wk = 0.0042918 k( 231) = ( 0.4444444 -0.0000000 0.8171212), wk = 0.0042918 k( 232) = ( 0.4722222 -0.0000000 0.8171212), wk = 0.0042918 k( 233) = ( 0.5000000 -0.0000000 0.8171212), wk = 0.0042918 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042918 k( 2) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0042918 k( 3) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0042918 k( 4) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0042918 k( 5) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0042918 k( 6) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0042918 k( 7) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0042918 k( 8) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0042918 k( 9) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0042918 k( 10) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0042918 k( 11) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0042918 k( 12) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0042918 k( 13) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0042918 k( 14) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0042918 k( 15) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0042918 k( 16) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0042918 k( 17) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0042918 k( 18) = ( 0.0000000 0.0000000 0.2931034), wk = 0.0042918 k( 19) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0042918 k( 20) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0042918 k( 21) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0042918 k( 22) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0042918 k( 23) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0042918 k( 24) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0042918 k( 25) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0042918 k( 26) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0042918 k( 27) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0042918 k( 28) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0042918 k( 29) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0042918 k( 30) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042918 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042918 k( 32) = ( 0.0000000 0.0174961 0.5047679), wk = 0.0042918 k( 33) = ( 0.0000000 0.0349922 0.5095357), wk = 0.0042918 k( 34) = ( 0.0000000 0.0524883 0.5143036), wk = 0.0042918 k( 35) = ( 0.0000000 0.0699843 0.5190714), wk = 0.0042918 k( 36) = ( 0.0000000 0.0874804 0.5238392), wk = 0.0042918 k( 37) = ( 0.0000000 0.1049765 0.5286071), wk = 0.0042918 k( 38) = ( 0.0000000 0.1224726 0.5333750), wk = 0.0042918 k( 39) = ( 0.0000000 0.1399687 0.5381428), wk = 0.0042918 k( 40) = ( 0.0000000 0.1574647 0.5429107), wk = 0.0042918 k( 41) = ( 0.0000000 0.1749608 0.5476785), wk = 0.0042918 k( 42) = ( 0.0000000 0.1924569 0.5524463), wk = 0.0042918 k( 43) = ( 0.0000000 0.2099530 0.5572142), wk = 0.0042918 k( 44) = ( 0.0000000 0.2274491 0.5619820), wk = 0.0042918 k( 45) = ( 0.0000000 0.2449452 0.5667499), wk = 0.0042918 k( 46) = ( 0.0000000 0.2624412 0.5715177), wk = 0.0042918 k( 47) = ( 0.0000000 0.2799373 0.5762856), wk = 0.0042918 k( 48) = ( 0.0000000 0.2974334 0.5810534), wk = 0.0042918 k( 49) = ( 0.0000000 0.3149295 0.5858213), wk = 0.0042918 k( 50) = ( 0.0000000 0.3324256 0.5905891), wk = 0.0042918 k( 51) = ( 0.0000000 0.3499217 0.5953570), wk = 0.0042918 k( 52) = ( 0.0000000 0.3674177 0.6001248), wk = 0.0042918 k( 53) = ( 0.0000000 0.3849138 0.6048927), wk = 0.0042918 k( 54) = ( 0.0000000 0.4024099 0.6096605), wk = 0.0042918 k( 55) = ( 0.0000000 0.4024099 0.6096605), wk = 0.0042918 k( 56) = ( 0.0000000 0.4121689 0.5986945), wk = 0.0042918 k( 57) = ( 0.0000000 0.4219279 0.5877284), wk = 0.0042918 k( 58) = ( 0.0000000 0.4316869 0.5767624), wk = 0.0042918 k( 59) = ( 0.0000000 0.4414459 0.5657963), wk = 0.0042918 k( 60) = ( 0.0000000 0.4512049 0.5548303), wk = 0.0042918 k( 61) = ( 0.0000000 0.4609640 0.5438642), wk = 0.0042918 k( 62) = ( 0.0000000 0.4707230 0.5328982), wk = 0.0042918 k( 63) = ( 0.0000000 0.4804820 0.5219321), wk = 0.0042918 k( 64) = ( 0.0000000 0.4902410 0.5109660), wk = 0.0042918 k( 65) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0042918 k( 66) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0042918 k( 67) = ( 0.0277778 0.5000000 0.5000000), wk = 0.0042918 k( 68) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0042918 k( 69) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0042918 k( 70) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0042918 k( 71) = ( 0.1388889 0.5000000 0.5000000), wk = 0.0042918 k( 72) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0042918 k( 73) = ( 0.1944444 0.5000000 0.5000000), wk = 0.0042918 k( 74) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0042918 k( 75) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0042918 k( 76) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0042918 k( 77) = ( 0.3055556 0.5000000 0.5000000), wk = 0.0042918 k( 78) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0042918 k( 79) = ( 0.3611111 0.5000000 0.5000000), wk = 0.0042918 k( 80) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0042918 k( 81) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0042918 k( 82) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0042918 k( 83) = ( 0.4722222 0.5000000 0.5000000), wk = 0.0042918 k( 84) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042918 k( 85) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042918 k( 86) = ( 0.5000000 0.5097590 0.4890340), wk = 0.0042918 k( 87) = ( 0.5000000 0.5195180 0.4780679), wk = 0.0042918 k( 88) = ( 0.5000000 0.5292770 0.4671018), wk = 0.0042918 k( 89) = ( 0.5000000 0.5390360 0.4561358), wk = 0.0042918 k( 90) = ( 0.5000000 0.5487950 0.4451697), wk = 0.0042918 k( 91) = ( 0.5000000 0.5585541 0.4342037), wk = 0.0042918 k( 92) = ( 0.5000000 0.5683131 0.4232376), wk = 0.0042918 k( 93) = ( 0.5000000 0.5780721 0.4122716), wk = 0.0042918 k( 94) = ( 0.5000000 0.5878311 0.4013055), wk = 0.0042918 k( 95) = ( 0.5000000 0.5975901 0.3903395), wk = 0.0042918 k( 96) = ( 0.5000000 0.5975901 0.3903395), wk = 0.0042918 k( 97) = ( 0.5000000 0.5931542 0.3725968), wk = 0.0042918 k( 98) = ( 0.5000000 0.5887183 0.3548541), wk = 0.0042918 k( 99) = ( 0.5000000 0.5842824 0.3371113), wk = 0.0042918 k( 100) = ( 0.5000000 0.5798464 0.3193686), wk = 0.0042918 k( 101) = ( 0.5000000 0.5754105 0.3016259), wk = 0.0042918 k( 102) = ( 0.5000000 0.5709746 0.2838832), wk = 0.0042918 k( 103) = ( 0.5000000 0.5665387 0.2661405), wk = 0.0042918 k( 104) = ( 0.5000000 0.5621028 0.2483978), wk = 0.0042918 k( 105) = ( 0.5000000 0.5576669 0.2306551), wk = 0.0042918 k( 106) = ( 0.5000000 0.5532310 0.2129124), wk = 0.0042918 k( 107) = ( 0.5000000 0.5487950 0.1951697), wk = 0.0042918 k( 108) = ( 0.5000000 0.5443591 0.1774270), wk = 0.0042918 k( 109) = ( 0.5000000 0.5399232 0.1596843), wk = 0.0042918 k( 110) = ( 0.5000000 0.5354873 0.1419416), wk = 0.0042918 k( 111) = ( 0.5000000 0.5310514 0.1241989), wk = 0.0042918 k( 112) = ( 0.5000000 0.5266155 0.1064562), wk = 0.0042918 k( 113) = ( 0.5000000 0.5221796 0.0887135), wk = 0.0042918 k( 114) = ( 0.5000000 0.5177437 0.0709708), wk = 0.0042918 k( 115) = ( 0.5000000 0.5133077 0.0532281), wk = 0.0042918 k( 116) = ( 0.5000000 0.5088718 0.0354854), wk = 0.0042918 k( 117) = ( 0.5000000 0.5044359 0.0177427), wk = 0.0042918 k( 118) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0042918 k( 119) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0042918 k( 120) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0042918 k( 121) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0042918 k( 122) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0042918 k( 123) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0042918 k( 124) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0042918 k( 125) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0042918 k( 126) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0042918 k( 127) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0042918 k( 128) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0042918 k( 129) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0042918 k( 130) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0042918 k( 131) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0042918 k( 132) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0042918 k( 133) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0042918 k( 134) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0042918 k( 135) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0042918 k( 136) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0042918 k( 137) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0042918 k( 138) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0042918 k( 139) = ( 0.0000000 0.5044359 0.0177427), wk = 0.0042918 k( 140) = ( 0.0000000 0.5088718 0.0354854), wk = 0.0042918 k( 141) = ( 0.0000000 0.5133077 0.0532281), wk = 0.0042918 k( 142) = ( 0.0000000 0.5177437 0.0709708), wk = 0.0042918 k( 143) = ( 0.0000000 0.5221796 0.0887135), wk = 0.0042918 k( 144) = ( 0.0000000 0.5266155 0.1064562), wk = 0.0042918 k( 145) = ( 0.0000000 0.5310514 0.1241989), wk = 0.0042918 k( 146) = ( 0.0000000 0.5354873 0.1419416), wk = 0.0042918 k( 147) = ( 0.0000000 0.5399232 0.1596843), wk = 0.0042918 k( 148) = ( 0.0000000 0.5443591 0.1774270), wk = 0.0042918 k( 149) = ( 0.0000000 0.5487950 0.1951697), wk = 0.0042918 k( 150) = ( 0.0000000 0.5532310 0.2129124), wk = 0.0042918 k( 151) = ( 0.0000000 0.5576669 0.2306551), wk = 0.0042918 k( 152) = ( 0.0000000 0.5621028 0.2483978), wk = 0.0042918 k( 153) = ( 0.0000000 0.5665387 0.2661405), wk = 0.0042918 k( 154) = ( 0.0000000 0.5709746 0.2838832), wk = 0.0042918 k( 155) = ( 0.0000000 0.5754105 0.3016259), wk = 0.0042918 k( 156) = ( 0.0000000 0.5798464 0.3193686), wk = 0.0042918 k( 157) = ( 0.0000000 0.5842824 0.3371113), wk = 0.0042918 k( 158) = ( 0.0000000 0.5887183 0.3548541), wk = 0.0042918 k( 159) = ( 0.0000000 0.5931542 0.3725968), wk = 0.0042918 k( 160) = ( 0.0000000 0.5975901 0.3903395), wk = 0.0042918 k( 161) = ( 0.5000000 0.4024099 0.6096605), wk = 0.0042918 k( 162) = ( 0.5000000 0.3849138 0.6048927), wk = 0.0042918 k( 163) = ( 0.5000000 0.3674177 0.6001248), wk = 0.0042918 k( 164) = ( 0.5000000 0.3499217 0.5953570), wk = 0.0042918 k( 165) = ( 0.5000000 0.3324256 0.5905891), wk = 0.0042918 k( 166) = ( 0.5000000 0.3149295 0.5858213), wk = 0.0042918 k( 167) = ( 0.5000000 0.2974334 0.5810534), wk = 0.0042918 k( 168) = ( 0.5000000 0.2799373 0.5762856), wk = 0.0042918 k( 169) = ( 0.5000000 0.2624412 0.5715177), wk = 0.0042918 k( 170) = ( 0.5000000 0.2449452 0.5667499), wk = 0.0042918 k( 171) = ( 0.5000000 0.2274491 0.5619820), wk = 0.0042918 k( 172) = ( 0.5000000 0.2099530 0.5572142), wk = 0.0042918 k( 173) = ( 0.5000000 0.1924569 0.5524463), wk = 0.0042918 k( 174) = ( 0.5000000 0.1749608 0.5476785), wk = 0.0042918 k( 175) = ( 0.5000000 0.1574647 0.5429107), wk = 0.0042918 k( 176) = ( 0.5000000 0.1399687 0.5381428), wk = 0.0042918 k( 177) = ( 0.5000000 0.1224726 0.5333750), wk = 0.0042918 k( 178) = ( 0.5000000 0.1049765 0.5286071), wk = 0.0042918 k( 179) = ( 0.5000000 0.0874804 0.5238392), wk = 0.0042918 k( 180) = ( 0.5000000 0.0699843 0.5190714), wk = 0.0042918 k( 181) = ( 0.5000000 0.0524882 0.5143036), wk = 0.0042918 k( 182) = ( 0.5000000 0.0349922 0.5095357), wk = 0.0042918 k( 183) = ( 0.5000000 0.0174961 0.5047679), wk = 0.0042918 k( 184) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042918 k( 185) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042918 k( 186) = ( 0.5000000 0.0000000 0.4827586), wk = 0.0042918 k( 187) = ( 0.5000000 0.0000000 0.4655172), wk = 0.0042918 k( 188) = ( 0.5000000 0.0000000 0.4482759), wk = 0.0042918 k( 189) = ( 0.5000000 0.0000000 0.4310345), wk = 0.0042918 k( 190) = ( 0.5000000 0.0000000 0.4137931), wk = 0.0042918 k( 191) = ( 0.5000000 0.0000000 0.3965517), wk = 0.0042918 k( 192) = ( 0.5000000 0.0000000 0.3793103), wk = 0.0042918 k( 193) = ( 0.5000000 0.0000000 0.3620690), wk = 0.0042918 k( 194) = ( 0.5000000 0.0000000 0.3448276), wk = 0.0042918 k( 195) = ( 0.5000000 0.0000000 0.3275862), wk = 0.0042918 k( 196) = ( 0.5000000 0.0000000 0.3103448), wk = 0.0042918 k( 197) = ( 0.5000000 0.0000000 0.2931034), wk = 0.0042918 k( 198) = ( 0.5000000 0.0000000 0.2758621), wk = 0.0042918 k( 199) = ( 0.5000000 0.0000000 0.2586207), wk = 0.0042918 k( 200) = ( 0.5000000 0.0000000 0.2413793), wk = 0.0042918 k( 201) = ( 0.5000000 0.0000000 0.2241379), wk = 0.0042918 k( 202) = ( 0.5000000 0.0000000 0.2068966), wk = 0.0042918 k( 203) = ( 0.5000000 0.0000000 0.1896552), wk = 0.0042918 k( 204) = ( 0.5000000 0.0000000 0.1724138), wk = 0.0042918 k( 205) = ( 0.5000000 0.0000000 0.1551724), wk = 0.0042918 k( 206) = ( 0.5000000 0.0000000 0.1379310), wk = 0.0042918 k( 207) = ( 0.5000000 0.0000000 0.1206897), wk = 0.0042918 k( 208) = ( 0.5000000 0.0000000 0.1034483), wk = 0.0042918 k( 209) = ( 0.5000000 0.0000000 0.0862069), wk = 0.0042918 k( 210) = ( 0.5000000 0.0000000 0.0689655), wk = 0.0042918 k( 211) = ( 0.5000000 0.0000000 0.0517241), wk = 0.0042918 k( 212) = ( 0.5000000 0.0000000 0.0344828), wk = 0.0042918 k( 213) = ( 0.5000000 0.0000000 0.0172414), wk = 0.0042918 k( 214) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0042918 k( 215) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042918 k( 216) = ( 0.0277778 0.0000000 0.5000000), wk = 0.0042918 k( 217) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0042918 k( 218) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0042918 k( 219) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0042918 k( 220) = ( 0.1388889 0.0000000 0.5000000), wk = 0.0042918 k( 221) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0042918 k( 222) = ( 0.1944444 0.0000000 0.5000000), wk = 0.0042918 k( 223) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0042918 k( 224) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0042918 k( 225) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0042918 k( 226) = ( 0.3055556 0.0000000 0.5000000), wk = 0.0042918 k( 227) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0042918 k( 228) = ( 0.3611111 0.0000000 0.5000000), wk = 0.0042918 k( 229) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0042918 k( 230) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0042918 k( 231) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0042918 k( 232) = ( 0.4722222 0.0000000 0.5000000), wk = 0.0042918 k( 233) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042918 Dense grid: 132525 G-vectors FFT dimensions: ( 90, 54, 60) Smooth grid: 62349 G-vectors FFT dimensions: ( 72, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 220, 30) NL pseudopotentials 0.11 Mb ( 110, 68) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1842) G-vector shells 0.01 Mb ( 1816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 220, 120) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.06 Mb ( 68, 2, 30) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Y.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.7 secs Computing kpt #: 7 total cpu time spent up to now is 6.4 secs Computing kpt #: 8 total cpu time spent up to now is 6.9 secs Computing kpt #: 9 total cpu time spent up to now is 7.4 secs Computing kpt #: 10 total cpu time spent up to now is 8.0 secs Computing kpt #: 11 total cpu time spent up to now is 8.8 secs Computing kpt #: 12 total cpu time spent up to now is 9.6 secs Computing kpt #: 13 total cpu time spent up to now is 10.3 secs Computing kpt #: 14 total cpu time spent up to now is 11.0 secs Computing kpt #: 15 total cpu time spent up to now is 11.6 secs Computing kpt #: 16 total cpu time spent up to now is 12.2 secs Computing kpt #: 17 total cpu time spent up to now is 12.7 secs Computing kpt #: 18 total cpu time spent up to now is 13.4 secs Computing kpt #: 19 total cpu time spent up to now is 14.1 secs Computing kpt #: 20 total cpu time spent up to now is 15.1 secs Computing kpt #: 21 total cpu time spent up to now is 15.7 secs Computing kpt #: 22 total cpu time spent up to now is 16.2 secs Computing kpt #: 23 total cpu time spent up to now is 16.9 secs Computing kpt #: 24 total cpu time spent up to now is 17.6 secs Computing kpt #: 25 total cpu time spent up to now is 18.6 secs Computing kpt #: 26 total cpu time spent up to now is 19.5 secs Computing kpt #: 27 total cpu time spent up to now is 20.4 secs Computing kpt #: 28 total cpu time spent up to now is 21.2 secs Computing kpt #: 29 total cpu time spent up to now is 21.8 secs Computing kpt #: 30 total cpu time spent up to now is 22.5 secs Computing kpt #: 31 total cpu time spent up to now is 23.0 secs Computing kpt #: 32 total cpu time spent up to now is 23.6 secs Computing kpt #: 33 total cpu time spent up to now is 24.2 secs Computing kpt #: 34 total cpu time spent up to now is 24.9 secs Computing kpt #: 35 total cpu time spent up to now is 25.5 secs Computing kpt #: 36 total cpu time spent up to now is 26.1 secs Computing kpt #: 37 total cpu time spent up to now is 26.7 secs Computing kpt #: 38 total cpu time spent up to now is 27.4 secs Computing kpt #: 39 total cpu time spent up to now is 28.1 secs Computing kpt #: 40 total cpu time spent up to now is 28.8 secs Computing kpt #: 41 total cpu time spent up to now is 29.4 secs Computing kpt #: 42 total cpu time spent up to now is 30.1 secs Computing kpt #: 43 total cpu time spent up to now is 30.7 secs Computing kpt #: 44 total cpu time spent up to now is 31.4 secs Computing kpt #: 45 total cpu time spent up to now is 32.1 secs Computing kpt #: 46 total cpu time spent up to now is 33.0 secs Computing kpt #: 47 total cpu time spent up to now is 33.9 secs Computing kpt #: 48 total cpu time spent up to now is 34.9 secs Computing kpt #: 49 total cpu time spent up to now is 35.8 secs Computing kpt #: 50 total cpu time spent up to now is 36.7 secs Computing kpt #: 51 total cpu time spent up to now is 37.6 secs Computing kpt #: 52 total cpu time spent up to now is 38.1 secs Computing kpt #: 53 total cpu time spent up to now is 38.8 secs Computing kpt #: 54 total cpu time spent up to now is 39.5 secs Computing kpt #: 55 total cpu time spent up to now is 40.2 secs Computing kpt #: 56 total cpu time spent up to now is 40.8 secs Computing kpt #: 57 total cpu time spent up to now is 41.6 secs Computing kpt #: 58 total cpu time spent up to now is 42.7 secs Computing kpt #: 59 total cpu time spent up to now is 44.4 secs Computing kpt #: 60 total cpu time spent up to now is 45.7 secs Computing kpt #: 61 total cpu time spent up to now is 46.6 secs Computing kpt #: 62 total cpu time spent up to now is 47.3 secs Computing kpt #: 63 total cpu time spent up to now is 47.9 secs Computing kpt #: 64 total cpu time spent up to now is 48.5 secs Computing kpt #: 65 total cpu time spent up to now is 49.1 secs Computing kpt #: 66 total cpu time spent up to now is 49.6 secs Computing kpt #: 67 total cpu time spent up to now is 50.1 secs Computing kpt #: 68 total cpu time spent up to now is 50.8 secs Computing kpt #: 69 total cpu time spent up to now is 51.8 secs Computing kpt #: 70 total cpu time spent up to now is 52.5 secs Computing kpt #: 71 total cpu time spent up to now is 53.0 secs Computing kpt #: 72 total cpu time spent up to now is 53.8 secs Computing kpt #: 73 total cpu time spent up to now is 54.7 secs Computing kpt #: 74 total cpu time spent up to now is 55.7 secs Computing kpt #: 75 total cpu time spent up to now is 56.7 secs Computing kpt #: 76 total cpu time spent up to now is 58.1 secs Computing kpt #: 77 total cpu time spent up to now is 59.1 secs Computing kpt #: 78 total cpu time spent up to now is 60.0 secs Computing kpt #: 79 total cpu time spent up to now is 60.7 secs Computing kpt #: 80 total cpu time spent up to now is 61.6 secs Computing kpt #: 81 total cpu time spent up to now is 62.4 secs Computing kpt #: 82 total cpu time spent up to now is 63.2 secs Computing kpt #: 83 total cpu time spent up to now is 64.1 secs Computing kpt #: 84 total cpu time spent up to now is 64.8 secs Computing kpt #: 85 total cpu time spent up to now is 65.5 secs Computing kpt #: 86 total cpu time spent up to now is 66.4 secs Computing kpt #: 87 total cpu time spent up to now is 67.4 secs Computing kpt #: 88 total cpu time spent up to now is 68.3 secs Computing kpt #: 89 total cpu time spent up to now is 69.2 secs Computing kpt #: 90 total cpu time spent up to now is 69.8 secs Computing kpt #: 91 total cpu time spent up to now is 70.4 secs Computing kpt #: 92 total cpu time spent up to now is 71.5 secs Computing kpt #: 93 total cpu time spent up to now is 72.5 secs Computing kpt #: 94 total cpu time spent up to now is 73.4 secs Computing kpt #: 95 total cpu time spent up to now is 74.2 secs Computing kpt #: 96 total cpu time spent up to now is 75.1 secs Computing kpt #: 97 total cpu time spent up to now is 76.1 secs Computing kpt #: 98 total cpu time spent up to now is 77.1 secs Computing kpt #: 99 total cpu time spent up to now is 78.4 secs Computing kpt #: 100 total cpu time spent up to now is 79.3 secs Computing kpt #: 101 total cpu time spent up to now is 80.2 secs Computing kpt #: 102 total cpu time spent up to now is 81.1 secs Computing kpt #: 103 total cpu time spent up to now is 82.0 secs Computing kpt #: 104 total cpu time spent up to now is 82.9 secs Computing kpt #: 105 total cpu time spent up to now is 83.5 secs Computing kpt #: 106 total cpu time spent up to now is 84.4 secs Computing kpt #: 107 total cpu time spent up to now is 85.3 secs Computing kpt #: 108 total cpu time spent up to now is 86.2 secs Computing kpt #: 109 total cpu time spent up to now is 87.1 secs Computing kpt #: 110 total cpu time spent up to now is 88.1 secs Computing kpt #: 111 total cpu time spent up to now is 89.2 secs Computing kpt #: 112 total cpu time spent up to now is 90.2 secs Computing kpt #: 113 total cpu time spent up to now is 91.3 secs Computing kpt #: 114 total cpu time spent up to now is 92.4 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 94.4 secs Computing kpt #: 116 total cpu time spent up to now is 95.3 secs Computing kpt #: 117 total cpu time spent up to now is 96.4 secs Computing kpt #: 118 total cpu time spent up to now is 97.2 secs Computing kpt #: 119 total cpu time spent up to now is 98.1 secs Computing kpt #: 120 total cpu time spent up to now is 99.5 secs Computing kpt #: 121 total cpu time spent up to now is 100.5 secs Computing kpt #: 122 total cpu time spent up to now is 101.5 secs Computing kpt #: 123 total cpu time spent up to now is 102.5 secs Computing kpt #: 124 total cpu time spent up to now is 103.4 secs Computing kpt #: 125 total cpu time spent up to now is 104.5 secs Computing kpt #: 126 total cpu time spent up to now is 105.6 secs Computing kpt #: 127 total cpu time spent up to now is 106.5 secs Computing kpt #: 128 total cpu time spent up to now is 107.4 secs Computing kpt #: 129 total cpu time spent up to now is 108.2 secs Computing kpt #: 130 total cpu time spent up to now is 108.9 secs Computing kpt #: 131 total cpu time spent up to now is 109.6 secs Computing kpt #: 132 total cpu time spent up to now is 110.4 secs Computing kpt #: 133 total cpu time spent up to now is 110.9 secs Computing kpt #: 134 total cpu time spent up to now is 111.6 secs Computing kpt #: 135 total cpu time spent up to now is 112.3 secs Computing kpt #: 136 total cpu time spent up to now is 112.9 secs Computing kpt #: 137 total cpu time spent up to now is 113.6 secs Computing kpt #: 138 total cpu time spent up to now is 114.3 secs Computing kpt #: 139 total cpu time spent up to now is 114.9 secs Computing kpt #: 140 total cpu time spent up to now is 115.5 secs Computing kpt #: 141 total cpu time spent up to now is 116.3 secs Computing kpt #: 142 total cpu time spent up to now is 117.1 secs Computing kpt #: 143 total cpu time spent up to now is 117.8 secs Computing kpt #: 144 total cpu time spent up to now is 118.5 secs Computing kpt #: 145 total cpu time spent up to now is 119.3 secs Computing kpt #: 146 total cpu time spent up to now is 120.0 secs Computing kpt #: 147 total cpu time spent up to now is 120.6 secs Computing kpt #: 148 total cpu time spent up to now is 121.3 secs Computing kpt #: 149 total cpu time spent up to now is 122.0 secs Computing kpt #: 150 total cpu time spent up to now is 122.7 secs Computing kpt #: 151 total cpu time spent up to now is 123.8 secs Computing kpt #: 152 total cpu time spent up to now is 124.6 secs Computing kpt #: 153 total cpu time spent up to now is 125.5 secs Computing kpt #: 154 total cpu time spent up to now is 126.8 secs Computing kpt #: 155 total cpu time spent up to now is 128.1 secs Computing kpt #: 156 total cpu time spent up to now is 129.6 secs Computing kpt #: 157 total cpu time spent up to now is 131.1 secs Computing kpt #: 158 total cpu time spent up to now is 132.6 secs Computing kpt #: 159 total cpu time spent up to now is 134.1 secs Computing kpt #: 160 total cpu time spent up to now is 135.2 secs Computing kpt #: 161 total cpu time spent up to now is 136.8 secs Computing kpt #: 162 total cpu time spent up to now is 138.5 secs Computing kpt #: 163 total cpu time spent up to now is 139.5 secs Computing kpt #: 164 total cpu time spent up to now is 140.6 secs Computing kpt #: 165 total cpu time spent up to now is 142.3 secs Computing kpt #: 166 total cpu time spent up to now is 143.4 secs Computing kpt #: 167 total cpu time spent up to now is 145.1 secs Computing kpt #: 168 total cpu time spent up to now is 146.7 secs Computing kpt #: 169 total cpu time spent up to now is 147.7 secs Computing kpt #: 170 total cpu time spent up to now is 149.3 secs Computing kpt #: 171 total cpu time spent up to now is 151.2 secs Computing kpt #: 172 total cpu time spent up to now is 153.0 secs Computing kpt #: 173 total cpu time spent up to now is 154.7 secs Computing kpt #: 174 total cpu time spent up to now is 156.3 secs Computing kpt #: 175 total cpu time spent up to now is 158.5 secs Computing kpt #: 176 total cpu time spent up to now is 160.9 secs Computing kpt #: 177 total cpu time spent up to now is 163.4 secs Computing kpt #: 178 total cpu time spent up to now is 166.0 secs Computing kpt #: 179 total cpu time spent up to now is 168.6 secs Computing kpt #: 180 total cpu time spent up to now is 171.7 secs Computing kpt #: 181 total cpu time spent up to now is 173.8 secs Computing kpt #: 182 total cpu time spent up to now is 175.1 secs Computing kpt #: 183 total cpu time spent up to now is 176.5 secs Computing kpt #: 184 total cpu time spent up to now is 178.0 secs Computing kpt #: 185 total cpu time spent up to now is 179.3 secs Computing kpt #: 186 total cpu time spent up to now is 180.6 secs Computing kpt #: 187 total cpu time spent up to now is 181.9 secs Computing kpt #: 188 total cpu time spent up to now is 183.2 secs Computing kpt #: 189 total cpu time spent up to now is 185.5 secs Computing kpt #: 190 total cpu time spent up to now is 187.5 secs Computing kpt #: 191 total cpu time spent up to now is 188.5 secs Computing kpt #: 192 total cpu time spent up to now is 190.4 secs Computing kpt #: 193 total cpu time spent up to now is 191.9 secs Computing kpt #: 194 total cpu time spent up to now is 193.5 secs Computing kpt #: 195 total cpu time spent up to now is 194.9 secs Computing kpt #: 196 total cpu time spent up to now is 196.4 secs Computing kpt #: 197 total cpu time spent up to now is 197.7 secs Computing kpt #: 198 total cpu time spent up to now is 198.9 secs Computing kpt #: 199 total cpu time spent up to now is 200.2 secs Computing kpt #: 200 total cpu time spent up to now is 201.5 secs Computing kpt #: 201 total cpu time spent up to now is 203.0 secs Computing kpt #: 202 total cpu time spent up to now is 204.1 secs Computing kpt #: 203 total cpu time spent up to now is 205.3 secs Computing kpt #: 204 total cpu time spent up to now is 206.3 secs Computing kpt #: 205 total cpu time spent up to now is 207.4 secs Computing kpt #: 206 total cpu time spent up to now is 208.4 secs Computing kpt #: 207 total cpu time spent up to now is 209.8 secs Computing kpt #: 208 total cpu time spent up to now is 211.0 secs Computing kpt #: 209 total cpu time spent up to now is 212.4 secs Computing kpt #: 210 total cpu time spent up to now is 213.8 secs Computing kpt #: 211 total cpu time spent up to now is 215.2 secs Computing kpt #: 212 total cpu time spent up to now is 216.2 secs Computing kpt #: 213 total cpu time spent up to now is 217.7 secs Computing kpt #: 214 total cpu time spent up to now is 218.5 secs Computing kpt #: 215 total cpu time spent up to now is 219.4 secs Computing kpt #: 216 total cpu time spent up to now is 220.1 secs Computing kpt #: 217 total cpu time spent up to now is 220.8 secs Computing kpt #: 218 total cpu time spent up to now is 221.5 secs Computing kpt #: 219 total cpu time spent up to now is 222.2 secs Computing kpt #: 220 total cpu time spent up to now is 223.1 secs Computing kpt #: 221 total cpu time spent up to now is 224.0 secs Computing kpt #: 222 total cpu time spent up to now is 225.1 secs Computing kpt #: 223 total cpu time spent up to now is 226.1 secs Computing kpt #: 224 total cpu time spent up to now is 227.2 secs Computing kpt #: 225 total cpu time spent up to now is 228.2 secs Computing kpt #: 226 total cpu time spent up to now is 229.2 secs Computing kpt #: 227 total cpu time spent up to now is 230.2 secs Computing kpt #: 228 total cpu time spent up to now is 231.2 secs Computing kpt #: 229 total cpu time spent up to now is 232.1 secs Computing kpt #: 230 total cpu time spent up to now is 233.0 secs Computing kpt #: 231 total cpu time spent up to now is 233.9 secs Computing kpt #: 232 total cpu time spent up to now is 234.9 secs Computing kpt #: 233 total cpu time spent up to now is 235.6 secs ethr = 4.55E-08, avg # of iterations = 34.7 total cpu time spent up to now is 235.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7797 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9720 -25.9720 -25.9715 -25.9715 -24.5175 -24.5175 -24.5167 -24.5167 -24.5031 -24.5031 -24.5027 -24.5027 -1.9281 -1.9281 -0.6736 -0.6736 0.3613 0.3613 0.4926 0.4926 0.5835 0.5835 0.5994 0.5994 0.6807 0.6807 k = 0.0000 0.0000 0.0282 ( 7787 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9715 -25.9715 -24.5175 -24.5175 -24.5167 -24.5167 -24.5031 -24.5031 -24.5027 -24.5027 -1.9267 -1.9267 -0.6724 -0.6724 0.3614 0.3614 0.4925 0.4925 0.5822 0.5822 0.5984 0.5984 0.6810 0.6810 k = 0.0000 0.0000 0.0564 ( 7773 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9715 -25.9715 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5027 -24.5027 -1.9223 -1.9223 -0.6686 -0.6686 0.3615 0.3615 0.4924 0.4924 0.5778 0.5778 0.5962 0.5962 0.6820 0.6820 k = 0.0000 0.0000 0.0845 ( 7767 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9715 -25.9715 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5027 -24.5027 -1.9151 -1.9151 -0.6624 -0.6624 0.3616 0.3616 0.4921 0.4921 0.5698 0.5698 0.5936 0.5936 0.6836 0.6836 k = 0.0000 0.0000 0.1127 ( 7771 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9715 -25.9715 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5027 -24.5027 -1.9051 -1.9051 -0.6538 -0.6538 0.3618 0.3618 0.4916 0.4916 0.5586 0.5586 0.5910 0.5910 0.6861 0.6861 k = 0.0000 0.0000 0.1409 ( 7769 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5027 -24.5027 -1.8922 -1.8922 -0.6429 -0.6429 0.3620 0.3620 0.4909 0.4909 0.5452 0.5452 0.5883 0.5883 0.6894 0.6894 k = 0.0000 0.0000 0.1691 ( 7780 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5027 -24.5027 -1.8765 -1.8765 -0.6298 -0.6298 0.3621 0.3621 0.4897 0.4897 0.5305 0.5305 0.5851 0.5851 0.6935 0.6935 k = 0.0000 0.0000 0.1972 ( 7783 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5028 -24.5028 -1.8579 -1.8579 -0.6148 -0.6148 0.3622 0.3622 0.4880 0.4880 0.5152 0.5152 0.5814 0.5814 0.6984 0.6984 k = 0.0000 0.0000 0.2254 ( 7775 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5028 -24.5028 -1.8366 -1.8366 -0.5980 -0.5980 0.3621 0.3621 0.4855 0.4855 0.4999 0.4999 0.5770 0.5770 0.7037 0.7038 k = 0.0000 0.0000 0.2536 ( 7775 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5168 -24.5168 -24.5031 -24.5031 -24.5028 -24.5028 -1.8126 -1.8126 -0.5797 -0.5797 0.3617 0.3617 0.4803 0.4803 0.4869 0.4869 0.5720 0.5720 0.7091 0.7091 k = 0.0000 0.0000 0.2818 ( 7776 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5169 -24.5169 -24.5031 -24.5031 -24.5028 -24.5028 -1.7859 -1.7859 -0.5602 -0.5602 0.3611 0.3611 0.4677 0.4677 0.4810 0.4810 0.5663 0.5663 0.7134 0.7134 k = 0.0000 0.0000 0.3099 ( 7776 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5169 -24.5169 -24.5031 -24.5031 -24.5028 -24.5028 -1.7565 -1.7565 -0.5401 -0.5401 0.3601 0.3601 0.4537 0.4537 0.4766 0.4766 0.5599 0.5599 0.7151 0.7151 k = 0.0000 0.0000 0.3381 ( 7775 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5169 -24.5169 -24.5031 -24.5031 -24.5028 -24.5028 -1.7246 -1.7246 -0.5198 -0.5198 0.3585 0.3585 0.4402 0.4402 0.4719 0.4719 0.5530 0.5530 0.7136 0.7136 k = 0.0000 0.0000 0.3663 ( 7769 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5175 -24.5175 -24.5169 -24.5169 -24.5031 -24.5031 -24.5028 -24.5028 -1.6902 -1.6902 -0.5000 -0.5000 0.3564 0.3564 0.4276 0.4276 0.4671 0.4671 0.5456 0.5456 0.7097 0.7097 k = 0.0000 0.0000 0.3945 ( 7768 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9717 -25.9717 -24.5175 -24.5175 -24.5170 -24.5170 -24.5031 -24.5031 -24.5028 -24.5028 -1.6533 -1.6533 -0.4815 -0.4815 0.3536 0.3536 0.4159 0.4159 0.4625 0.4625 0.5377 0.5377 0.7050 0.7050 k = 0.0000 0.0000 0.4226 ( 7773 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9717 -25.9717 -24.5175 -24.5175 -24.5170 -24.5170 -24.5031 -24.5031 -24.5028 -24.5028 -1.6141 -1.6141 -0.4652 -0.4652 0.3500 0.3500 0.4051 0.4051 0.4588 0.4588 0.5295 0.5295 0.7003 0.7003 k = 0.0000 0.0000 0.4508 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9717 -25.9717 -24.5175 -24.5175 -24.5170 -24.5170 -24.5031 -24.5031 -24.5029 -24.5029 -1.5727 -1.5727 -0.4522 -0.4522 0.3458 0.3458 0.3952 0.3952 0.4565 0.4565 0.5212 0.5212 0.6963 0.6963 k = 0.0000 0.0000 0.4790 ( 7792 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9717 -25.9717 -24.5175 -24.5175 -24.5171 -24.5171 -24.5031 -24.5031 -24.5029 -24.5029 -1.5291 -1.5291 -0.4436 -0.4436 0.3412 0.3412 0.3861 0.3861 0.4564 0.4564 0.5128 0.5128 0.6934 0.6934 k = 0.0000 0.0000 0.5072 ( 7791 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9717 -25.9717 -24.5175 -24.5175 -24.5171 -24.5171 -24.5031 -24.5031 -24.5029 -24.5029 -1.4837 -1.4837 -0.4403 -0.4403 0.3365 0.3365 0.3778 0.3778 0.4589 0.4589 0.5045 0.5045 0.6920 0.6920 k = 0.0000 0.0000 0.5354 ( 7800 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9717 -25.9717 -24.5175 -24.5175 -24.5171 -24.5171 -24.5031 -24.5031 -24.5029 -24.5029 -1.4364 -1.4364 -0.4434 -0.4434 0.3320 0.3320 0.3702 0.3702 0.4640 0.4640 0.4967 0.4967 0.6924 0.6924 k = 0.0000 0.0000 0.5635 ( 7798 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9718 -25.9718 -24.5175 -24.5175 -24.5172 -24.5172 -24.5031 -24.5031 -24.5029 -24.5029 -1.3876 -1.3876 -0.4533 -0.4533 0.3281 0.3281 0.3635 0.3635 0.4707 0.4707 0.4902 0.4902 0.6950 0.6950 k = 0.0000 0.0000 0.5917 ( 7801 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9718 -25.9718 -24.5175 -24.5175 -24.5172 -24.5172 -24.5031 -24.5031 -24.5029 -24.5029 -1.3376 -1.3376 -0.4702 -0.4702 0.3248 0.3248 0.3577 0.3577 0.4740 0.4740 0.4899 0.4899 0.7000 0.7000 k = 0.0000 0.0000 0.6199 ( 7803 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9718 -25.9718 -24.5175 -24.5175 -24.5172 -24.5172 -24.5031 -24.5031 -24.5029 -24.5029 -1.2866 -1.2866 -0.4937 -0.4937 0.3222 0.3222 0.3526 0.3526 0.4698 0.4698 0.4987 0.4987 0.7079 0.7079 k = 0.0000 0.0000 0.6481 ( 7797 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5175 -24.5175 -24.5172 -24.5172 -24.5031 -24.5031 -24.5029 -24.5029 -1.2353 -1.2353 -0.5229 -0.5229 0.3202 0.3202 0.3484 0.3484 0.4641 0.4641 0.5100 0.5100 0.7183 0.7183 k = 0.0000 0.0000 0.6762 ( 7797 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5175 -24.5175 -24.5173 -24.5173 -24.5031 -24.5031 -24.5029 -24.5029 -1.1843 -1.1843 -0.5567 -0.5567 0.3187 0.3187 0.3450 0.3450 0.4586 0.4586 0.5206 0.5206 0.7302 0.7302 k = 0.0000 0.0000 0.7044 ( 7802 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5175 -24.5175 -24.5173 -24.5173 -24.5031 -24.5031 -24.5030 -24.5030 -1.1347 -1.1347 -0.5932 -0.5932 0.3175 0.3175 0.3423 0.3423 0.4539 0.4539 0.5297 0.5297 0.7407 0.7407 k = 0.0000 0.0000 0.7326 ( 7813 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5175 -24.5175 -24.5173 -24.5173 -24.5031 -24.5031 -24.5030 -24.5030 -1.0884 -1.0884 -0.6301 -0.6301 0.3167 0.3167 0.3403 0.3403 0.4500 0.4500 0.5366 0.5366 0.7472 0.7472 k = 0.0000 0.0000 0.7608 ( 7812 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5173 -24.5173 -24.5031 -24.5031 -24.5030 -24.5030 -1.0484 -1.0484 -0.6638 -0.6638 0.3161 0.3161 0.3389 0.3389 0.4472 0.4472 0.5413 0.5413 0.7502 0.7502 k = 0.0000 0.0000 0.7889 ( 7811 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0198 -1.0198 -0.6888 -0.6888 0.3158 0.3158 0.3381 0.3381 0.4455 0.4455 0.5441 0.5441 0.7514 0.7514 k = 0.0000 0.0000 0.8171 ( 7800 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0091 -1.0091 -0.6983 -0.6983 0.3156 0.3156 0.3378 0.3378 0.4449 0.4449 0.5450 0.5450 0.7517 0.7517 k = 0.0000 0.0000 0.8171 ( 7800 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0091 -1.0091 -0.6983 -0.6983 0.3156 0.3156 0.3378 0.3378 0.4449 0.4449 0.5450 0.5450 0.7517 0.7517 k = 0.0000 0.0288 0.8171 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0075 -1.0075 -0.6968 -0.6968 0.3158 0.3158 0.3379 0.3379 0.4447 0.4447 0.5453 0.5453 0.7514 0.7515 k = 0.0000 0.0576 0.8171 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0025 -1.0025 -0.6922 -0.6922 0.3161 0.3161 0.3380 0.3380 0.4442 0.4442 0.5463 0.5463 0.7506 0.7506 k = 0.0000 0.0865 0.8171 ( 7812 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5032 -24.5032 -24.5030 -24.5030 -0.9942 -0.9942 -0.6846 -0.6846 0.3168 0.3168 0.3383 0.3383 0.4433 0.4433 0.5478 0.5478 0.7491 0.7491 k = 0.0000 0.1153 0.8171 ( 7819 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5032 -24.5032 -24.5030 -24.5030 -0.9826 -0.9826 -0.6741 -0.6741 0.3177 0.3177 0.3387 0.3387 0.4421 0.4421 0.5499 0.5499 0.7471 0.7471 k = 0.0000 0.1441 0.8171 ( 7821 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5032 -24.5032 -24.5030 -24.5030 -0.9678 -0.9678 -0.6607 -0.6607 0.3189 0.3189 0.3392 0.3392 0.4405 0.4405 0.5525 0.5525 0.7446 0.7446 k = 0.0000 0.1729 0.8171 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5032 -24.5032 -24.5031 -24.5031 -0.9498 -0.9498 -0.6446 -0.6446 0.3205 0.3205 0.3397 0.3397 0.4384 0.4384 0.5552 0.5552 0.7416 0.7416 k = 0.0000 0.2017 0.8171 ( 7799 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5174 -24.5174 -24.5173 -24.5173 -24.5032 -24.5032 -24.5031 -24.5031 -0.9286 -0.9286 -0.6259 -0.6259 0.3225 0.3225 0.3402 0.3402 0.4360 0.4360 0.5581 0.5581 0.7381 0.7381 k = 0.0000 0.2305 0.8171 ( 7801 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5174 -24.5174 -24.5173 -24.5173 -24.5033 -24.5033 -24.5031 -24.5031 -0.9043 -0.9043 -0.6048 -0.6048 0.3250 0.3250 0.3408 0.3408 0.4331 0.4331 0.5607 0.5607 0.7342 0.7342 k = 0.0000 0.2594 0.8171 ( 7802 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5174 -24.5174 -24.5173 -24.5173 -24.5033 -24.5033 -24.5032 -24.5032 -0.8770 -0.8770 -0.5816 -0.5816 0.3281 0.3281 0.3413 0.3413 0.4299 0.4299 0.5629 0.5629 0.7298 0.7298 k = 0.0000 0.2882 0.8171 ( 7801 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5174 -24.5174 -24.5173 -24.5173 -24.5033 -24.5033 -24.5032 -24.5032 -0.8467 -0.8467 -0.5567 -0.5567 0.3317 0.3317 0.3420 0.3420 0.4262 0.4262 0.5642 0.5642 0.7252 0.7253 k = 0.0000 0.3170 0.8171 ( 7799 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5174 -24.5174 -24.5173 -24.5173 -24.5034 -24.5034 -24.5033 -24.5033 -0.8137 -0.8137 -0.5303 -0.5303 0.3358 0.3358 0.3429 0.3429 0.4222 0.4222 0.5643 0.5643 0.7209 0.7209 k = 0.0000 0.3458 0.8171 ( 7795 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5173 -24.5173 -24.5034 -24.5034 -24.5033 -24.5033 -0.7779 -0.7779 -0.5030 -0.5030 0.3392 0.3392 0.3456 0.3456 0.4179 0.4179 0.5629 0.5629 0.7169 0.7170 k = 0.0000 0.3746 0.8171 ( 7801 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5173 -24.5173 -24.5035 -24.5035 -24.5033 -24.5033 -0.7397 -0.7397 -0.4755 -0.4755 0.3404 0.3404 0.3514 0.3514 0.4134 0.4134 0.5599 0.5599 0.7137 0.7137 k = 0.0000 0.4034 0.8171 ( 7798 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5173 -24.5173 -24.5035 -24.5035 -24.5034 -24.5034 -0.6991 -0.6991 -0.4483 -0.4483 0.3405 0.3405 0.3595 0.3595 0.4088 0.4088 0.5553 0.5553 0.7112 0.7112 k = 0.0000 0.4323 0.8171 ( 7790 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5173 -24.5173 -24.5035 -24.5035 -24.5034 -24.5034 -0.6564 -0.6564 -0.4224 -0.4224 0.3401 0.3401 0.3693 0.3693 0.4045 0.4045 0.5495 0.5495 0.7092 0.7092 k = 0.0000 0.4611 0.8171 ( 7786 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5173 -24.5173 -24.5036 -24.5036 -24.5035 -24.5035 -0.6119 -0.6119 -0.3986 -0.3986 0.3393 0.3393 0.3798 0.3798 0.4010 0.4010 0.5435 0.5435 0.7074 0.7074 k = 0.0000 0.4899 0.8171 ( 7781 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5173 -24.5173 -24.5036 -24.5036 -24.5035 -24.5035 -0.5661 -0.5661 -0.3777 -0.3777 0.3381 0.3381 0.3872 0.3872 0.4017 0.4017 0.5388 0.5388 0.7053 0.7053 k = 0.0000 0.5187 0.8171 ( 7782 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5172 -24.5172 -24.5037 -24.5037 -24.5036 -24.5036 -0.5198 -0.5198 -0.3606 -0.3606 0.3364 0.3364 0.3871 0.3871 0.4098 0.4098 0.5378 0.5378 0.7025 0.7025 k = 0.0000 0.5475 0.8171 ( 7783 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5172 -24.5172 -24.5037 -24.5037 -24.5036 -24.5036 -0.4745 -0.4745 -0.3468 -0.3468 0.3342 0.3342 0.3846 0.3846 0.4175 0.4175 0.5439 0.5439 0.6988 0.6988 k = 0.0000 0.5763 0.8171 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5037 -24.5037 -24.5037 -24.5037 -0.4341 -0.4341 -0.3338 -0.3338 0.3316 0.3316 0.3823 0.3823 0.4206 0.4206 0.5594 0.5594 0.6945 0.6945 k = 0.0000 0.6052 0.8171 ( 7783 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5037 -24.5037 -24.5037 -24.5037 -0.4079 -0.4079 -0.3133 -0.3133 0.3285 0.3285 0.3805 0.3805 0.4190 0.4190 0.5829 0.5829 0.6904 0.6904 k = 0.0000 0.6340 0.8171 ( 7793 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4037 -0.4037 -0.2781 -0.2781 0.3252 0.3252 0.3795 0.3795 0.4145 0.4145 0.6089 0.6089 0.6895 0.6895 k = 0.0000 0.6628 0.8171 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4164 -0.4164 -0.2336 -0.2336 0.3216 0.3216 0.3792 0.3792 0.4091 0.4091 0.6270 0.6270 0.6977 0.6977 k = 0.0000 0.6628 0.8171 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4164 -0.4164 -0.2336 -0.2336 0.3216 0.3216 0.3792 0.3792 0.4091 0.4091 0.6270 0.6270 0.6977 0.6977 k = 0.0000 0.6789 0.7949 ( 7790 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4348 -0.4348 -0.1793 -0.1793 0.3162 0.3162 0.3783 0.3783 0.3994 0.3994 0.6494 0.6494 0.7118 0.7118 k = 0.0000 0.6949 0.7726 ( 7792 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4525 -0.4525 -0.1283 -0.1283 0.3107 0.3107 0.3778 0.3778 0.3893 0.3893 0.6759 0.6759 0.7231 0.7231 k = 0.0000 0.7110 0.7503 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4685 -0.4685 -0.0818 -0.0818 0.3056 0.3056 0.3756 0.3756 0.3814 0.3814 0.7039 0.7039 0.7337 0.7337 k = 0.0000 0.7271 0.7281 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5038 -24.5038 -0.4828 -0.4828 -0.0406 -0.0406 0.3009 0.3009 0.3676 0.3676 0.3800 0.3800 0.7252 0.7252 0.7510 0.7510 k = 0.0000 0.7432 0.7058 ( 7789 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5038 -24.5038 -0.4950 -0.4950 -0.0051 -0.0051 0.2967 0.2967 0.3592 0.3592 0.3803 0.3803 0.7339 0.7339 0.7736 0.7736 k = 0.0000 0.7592 0.6835 ( 7787 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5052 -0.5052 0.0242 0.0242 0.2932 0.2932 0.3519 0.3519 0.3807 0.3807 0.7380 0.7380 0.7793 0.7793 k = 0.0000 0.7753 0.6612 ( 7789 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5131 -0.5131 0.0471 0.0471 0.2905 0.2905 0.3459 0.3459 0.3812 0.3812 0.7404 0.7404 0.7819 0.7819 k = 0.0000 0.7914 0.6390 ( 7785 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5188 -0.5188 0.0635 0.0635 0.2885 0.2885 0.3416 0.3416 0.3816 0.3816 0.7418 0.7418 0.7836 0.7836 k = 0.0000 0.8074 0.6167 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5222 -0.5222 0.0734 0.0734 0.2873 0.2873 0.3390 0.3390 0.3818 0.3818 0.7425 0.7425 0.7846 0.7846 k = 0.0000 0.8235 0.5944 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5234 -0.5234 0.0767 0.0767 0.2869 0.2869 0.3381 0.3381 0.3819 0.3819 0.7427 0.7427 0.7849 0.7849 k = 0.0000 0.8235 0.5944 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5234 -0.5234 0.0767 0.0767 0.2869 0.2869 0.3381 0.3381 0.3819 0.3819 0.7427 0.7427 0.7849 0.7849 k = 0.0278 0.8235 0.5944 ( 7778 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5223 -0.5223 0.0763 0.0763 0.2873 0.2873 0.3372 0.3372 0.3826 0.3826 0.7421 0.7421 0.7868 0.7868 k = 0.0556 0.8235 0.5944 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5189 -0.5189 0.0749 0.0749 0.2887 0.2887 0.3345 0.3345 0.3846 0.3846 0.7398 0.7398 0.7926 0.7926 k = 0.0833 0.8235 0.5944 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5133 -0.5133 0.0725 0.0725 0.2910 0.2910 0.3306 0.3306 0.3879 0.3879 0.7354 0.7354 0.8020 0.8020 k = 0.1111 0.8235 0.5944 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.5056 -0.5056 0.0686 0.0686 0.2942 0.2942 0.3262 0.3262 0.3925 0.3925 0.7288 0.7288 0.8138 0.8138 k = 0.1389 0.8235 0.5944 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5175 -24.5175 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.4956 -0.4956 0.0630 0.0630 0.2984 0.2984 0.3221 0.3221 0.3984 0.3984 0.7200 0.7200 0.8249 0.8250 k = 0.1667 0.8235 0.5944 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.4836 -0.4836 0.0551 0.0551 0.3034 0.3034 0.3191 0.3191 0.4055 0.4055 0.7093 0.7093 0.8296 0.8296 k = 0.1944 0.8235 0.5944 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.4695 -0.4695 0.0446 0.0446 0.3090 0.3090 0.3182 0.3182 0.4139 0.4139 0.6967 0.6967 0.8237 0.8237 k = 0.2222 0.8235 0.5944 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.4534 -0.4534 0.0315 0.0315 0.3145 0.3145 0.3206 0.3206 0.4235 0.4235 0.6826 0.6826 0.8089 0.8089 k = 0.2500 0.8235 0.5944 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.4354 -0.4354 0.0156 0.0156 0.3193 0.3193 0.3269 0.3269 0.4343 0.4343 0.6673 0.6673 0.7877 0.7877 k = 0.2778 0.8235 0.5944 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.4156 -0.4156 -0.0030 -0.0030 0.3252 0.3252 0.3353 0.3353 0.4462 0.4462 0.6510 0.6510 0.7618 0.7618 k = 0.3056 0.8235 0.5944 ( 7778 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.3941 -0.3941 -0.0240 -0.0240 0.3329 0.3329 0.3450 0.3450 0.4591 0.4591 0.6341 0.6341 0.7332 0.7332 k = 0.3333 0.8235 0.5944 ( 7776 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.3711 -0.3711 -0.0470 -0.0470 0.3423 0.3423 0.3554 0.3554 0.4727 0.4727 0.6171 0.6171 0.7038 0.7038 k = 0.3611 0.8235 0.5944 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5039 -24.5039 -24.5039 -24.5039 -0.3467 -0.3467 -0.0717 -0.0717 0.3529 0.3529 0.3663 0.3663 0.4869 0.4869 0.6005 0.6005 0.6753 0.6753 k = 0.3889 0.8235 0.5944 ( 7778 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.3211 -0.3211 -0.0979 -0.0979 0.3643 0.3643 0.3772 0.3772 0.5010 0.5010 0.5851 0.5851 0.6495 0.6495 k = 0.4167 0.8235 0.5944 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2944 -0.2944 -0.1251 -0.1251 0.3758 0.3758 0.3873 0.3873 0.5142 0.5142 0.5715 0.5715 0.6283 0.6284 k = 0.4444 0.8235 0.5944 ( 7792 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2668 -0.2668 -0.1531 -0.1531 0.3864 0.3864 0.3954 0.3954 0.5249 0.5249 0.5598 0.5598 0.6153 0.6153 k = 0.4722 0.8235 0.5944 ( 7802 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2387 -0.2387 -0.1816 -0.1816 0.3949 0.3949 0.3999 0.3999 0.5330 0.5330 0.5496 0.5496 0.6136 0.6136 k = 0.5000 0.8235 0.5944 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9722 -25.9722 -25.9722 -25.9722 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2102 -0.2102 -0.2102 -0.2102 0.3998 0.3998 0.3998 0.3998 0.5406 0.5406 0.5406 0.5406 0.6224 0.6224 k = 0.5000 0.8235 0.5944 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9722 -25.9722 -25.9722 -25.9722 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2102 -0.2102 -0.2102 -0.2102 0.3998 0.3998 0.3998 0.3998 0.5406 0.5406 0.5406 0.5406 0.6224 0.6224 k = 0.5000 0.8396 0.5722 ( 7806 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2104 -0.2104 -0.2100 -0.2100 0.3984 0.3984 0.4009 0.4009 0.5312 0.5312 0.5397 0.5397 0.6250 0.6250 k = 0.5000 0.8557 0.5499 ( 7800 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2106 -0.2106 -0.2099 -0.2099 0.3967 0.3967 0.4017 0.4017 0.5158 0.5158 0.5298 0.5298 0.6369 0.6369 k = 0.5000 0.8717 0.5276 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2111 -0.2111 -0.2099 -0.2099 0.3946 0.3946 0.4019 0.4019 0.4984 0.4984 0.5155 0.5155 0.6534 0.6534 k = 0.5000 0.8878 0.5054 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2120 -0.2120 -0.2105 -0.2105 0.3919 0.3919 0.4013 0.4013 0.4813 0.4813 0.5002 0.5002 0.6716 0.6716 k = 0.5000 0.9039 0.4831 ( 7774 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5039 -24.5039 -24.5039 -24.5039 -0.2137 -0.2137 -0.2119 -0.2119 0.3885 0.3885 0.3990 0.3990 0.4662 0.4662 0.4855 0.4855 0.6901 0.6902 k = 0.5000 0.9200 0.4608 ( 7770 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2168 -0.2168 -0.2145 -0.2145 0.3841 0.3841 0.3941 0.3941 0.4547 0.4547 0.4725 0.4725 0.7080 0.7081 k = 0.5000 0.9360 0.4386 ( 7768 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2216 -0.2216 -0.2191 -0.2191 0.3790 0.3790 0.3866 0.3866 0.4476 0.4476 0.4620 0.4620 0.7210 0.7248 k = 0.5000 0.9521 0.4163 ( 7772 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2289 -0.2289 -0.2261 -0.2261 0.3734 0.3734 0.3776 0.3776 0.4444 0.4444 0.4539 0.4539 0.7320 0.7320 k = 0.5000 0.9682 0.3940 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2393 -0.2393 -0.2363 -0.2363 0.3683 0.3683 0.3689 0.3689 0.4437 0.4437 0.4482 0.4482 0.7402 0.7402 k = 0.5000 0.9843 0.3718 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2532 -0.2532 -0.2502 -0.2502 0.3619 0.3619 0.3644 0.3644 0.4443 0.4443 0.4446 0.4446 0.7451 0.7451 k = 0.5000 0.9843 0.3718 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2532 -0.2532 -0.2502 -0.2502 0.3619 0.3619 0.3644 0.3644 0.4443 0.4443 0.4446 0.4446 0.7451 0.7451 k = 0.5000 0.9769 0.3448 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2651 -0.2651 -0.2620 -0.2620 0.3599 0.3599 0.3639 0.3639 0.4435 0.4435 0.4460 0.4460 0.7445 0.7445 k = 0.5000 0.9696 0.3177 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2828 -0.2828 -0.2798 -0.2798 0.3603 0.3603 0.3652 0.3652 0.4452 0.4452 0.4495 0.4495 0.7381 0.7381 k = 0.5000 0.9623 0.2907 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.3052 -0.3052 -0.3024 -0.3024 0.3627 0.3627 0.3680 0.3680 0.4488 0.4488 0.4546 0.4546 0.7275 0.7275 k = 0.5000 0.9550 0.2637 ( 7790 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.3313 -0.3313 -0.3287 -0.3287 0.3670 0.3670 0.3722 0.3722 0.4540 0.4540 0.4608 0.4608 0.7150 0.7150 k = 0.5000 0.9477 0.2367 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.3600 -0.3600 -0.3576 -0.3576 0.3726 0.3726 0.3774 0.3774 0.4602 0.4602 0.4676 0.4676 0.7025 0.7025 k = 0.5000 0.9404 0.2097 ( 7796 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.3903 -0.3903 -0.3882 -0.3882 0.3793 0.3793 0.3832 0.3832 0.4671 0.4671 0.4745 0.4745 0.6911 0.6911 k = 0.5000 0.9331 0.1826 ( 7792 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4214 -0.4214 -0.4195 -0.4195 0.3867 0.3867 0.3894 0.3894 0.4744 0.4744 0.4811 0.4811 0.6816 0.6816 k = 0.5000 0.9258 0.1556 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4526 -0.4526 -0.4509 -0.4509 0.3947 0.3947 0.3958 0.3958 0.4818 0.4818 0.4871 0.4871 0.6744 0.6745 k = 0.5000 0.9185 0.1286 ( 7788 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4833 -0.4833 -0.4818 -0.4818 0.4020 0.4020 0.4028 0.4028 0.4892 0.4892 0.4922 0.4922 0.6700 0.6700 k = 0.5000 0.9112 0.1016 ( 7800 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.5131 -0.5131 -0.5118 -0.5118 0.4076 0.4076 0.4106 0.4106 0.4966 0.4966 0.4967 0.4967 0.6683 0.6683 k = 0.5000 0.9039 0.0746 ( 7804 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.5415 -0.5415 -0.5403 -0.5403 0.4125 0.4125 0.4176 0.4176 0.5009 0.5009 0.5043 0.5043 0.6691 0.6691 k = 0.5000 0.8966 0.0475 ( 7796 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5172 -24.5172 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.5682 -0.5682 -0.5672 -0.5672 0.4163 0.4163 0.4234 0.4234 0.5057 0.5057 0.5125 0.5125 0.6721 0.6721 k = 0.5000 0.8893 0.0205 ( 7792 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.5930 -0.5930 -0.5921 -0.5921 0.4190 0.4190 0.4274 0.4274 0.5117 0.5117 0.5214 0.5214 0.6766 0.6766 k = 0.5000 0.8820-0.0065 ( 7796 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.6156 -0.6156 -0.6149 -0.6149 0.4205 0.4205 0.4295 0.4295 0.5193 0.5193 0.5311 0.5311 0.6822 0.6822 k = 0.5000 0.8747-0.0335 ( 7796 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.6359 -0.6359 -0.6353 -0.6353 0.4212 0.4212 0.4299 0.4299 0.5284 0.5284 0.5413 0.5413 0.6883 0.6883 k = 0.5000 0.8674-0.0606 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.6538 -0.6538 -0.6533 -0.6533 0.4211 0.4211 0.4291 0.4291 0.5387 0.5387 0.5518 0.5518 0.6945 0.6945 k = 0.5000 0.8600-0.0876 ( 7790 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.6691 -0.6691 -0.6687 -0.6687 0.4207 0.4207 0.4276 0.4276 0.5496 0.5496 0.5621 0.5621 0.7005 0.7005 k = 0.5000 0.8527-0.1146 ( 7790 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5038 -24.5038 -24.5037 -24.5037 -0.6817 -0.6817 -0.6814 -0.6814 0.4201 0.4201 0.4257 0.4257 0.5604 0.5604 0.5716 0.5716 0.7058 0.7058 k = 0.5000 0.8454-0.1416 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5037 -24.5037 -24.5037 -24.5037 -0.6916 -0.6916 -0.6913 -0.6913 0.4196 0.4196 0.4239 0.4239 0.5704 0.5704 0.5797 0.5797 0.7103 0.7113 k = 0.5000 0.8381-0.1686 ( 7776 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5037 -24.5037 -24.5037 -24.5037 -0.6987 -0.6987 -0.6985 -0.6985 0.4194 0.4194 0.4222 0.4222 0.5788 0.5788 0.5856 0.5856 0.7138 0.7145 k = 0.5000 0.8308-0.1957 ( 7770 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5037 -24.5037 -24.5037 -24.5037 -0.7029 -0.7029 -0.7028 -0.7028 0.4195 0.4195 0.4209 0.4209 0.5851 0.5851 0.5886 0.5886 0.7161 0.7163 k = 0.5000 0.8235-0.2227 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5037 -24.5037 -24.5037 -24.5037 -0.7043 -0.7043 -0.7043 -0.7043 0.4199 0.4199 0.4199 0.4199 0.5884 0.5884 0.5884 0.5884 0.7168 0.7168 k = 0.5000 0.8235-0.2227 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5037 -24.5037 -24.5037 -24.5037 -0.7043 -0.7043 -0.7043 -0.7043 0.4199 0.4199 0.4199 0.4199 0.5884 0.5884 0.5884 0.5884 0.7168 0.7168 k = 0.4722 0.8235-0.2227 ( 7778 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5171 -24.5171 -24.5038 -24.5038 -24.5037 -24.5037 -0.7253 -0.7253 -0.6834 -0.6834 0.4175 0.4175 0.4203 0.4203 0.5809 0.5809 0.5978 0.5978 0.7098 0.7098 k = 0.4444 0.8235-0.2227 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.7462 -0.7462 -0.6628 -0.6628 0.4132 0.4132 0.4188 0.4188 0.5758 0.5758 0.6079 0.6079 0.7024 0.7025 k = 0.4167 0.8235-0.2227 ( 7788 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5171 -24.5171 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.7668 -0.7668 -0.6426 -0.6426 0.4074 0.4074 0.4156 0.4156 0.5732 0.5732 0.6166 0.6166 0.6953 0.6953 k = 0.3889 0.8235-0.2227 ( 7798 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5171 -24.5171 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.7869 -0.7869 -0.6230 -0.6230 0.4004 0.4004 0.4113 0.4113 0.5725 0.5725 0.6214 0.6214 0.6898 0.6898 k = 0.3611 0.8235-0.2227 ( 7796 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5172 -24.5172 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.8064 -0.8064 -0.6042 -0.6042 0.3928 0.3928 0.4061 0.4061 0.5733 0.5733 0.6199 0.6199 0.6875 0.6875 k = 0.3333 0.8235-0.2227 ( 7804 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5172 -24.5172 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.8251 -0.8251 -0.5863 -0.5863 0.3850 0.3850 0.4004 0.4004 0.5746 0.5746 0.6127 0.6127 0.6881 0.6881 k = 0.3056 0.8235-0.2227 ( 7802 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5172 -24.5172 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.8429 -0.8429 -0.5694 -0.5694 0.3773 0.3773 0.3945 0.3945 0.5749 0.5749 0.6030 0.6030 0.6897 0.6897 k = 0.2778 0.8235-0.2227 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9721 -25.9721 -25.9720 -25.9720 -24.5172 -24.5172 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.8596 -0.8596 -0.5537 -0.5537 0.3700 0.3700 0.3886 0.3886 0.5712 0.5712 0.5958 0.5958 0.6912 0.6912 k = 0.2500 0.8235-0.2227 ( 7798 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5172 -24.5172 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.8751 -0.8751 -0.5393 -0.5393 0.3633 0.3633 0.3828 0.3828 0.5614 0.5614 0.5941 0.5941 0.6924 0.6924 k = 0.2222 0.8235-0.2227 ( 7784 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5172 -24.5172 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.8893 -0.8893 -0.5262 -0.5262 0.3572 0.3572 0.3774 0.3774 0.5489 0.5489 0.5954 0.5954 0.6932 0.6932 k = 0.1944 0.8235-0.2227 ( 7790 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5172 -24.5172 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9020 -0.9020 -0.5145 -0.5145 0.3518 0.3518 0.3724 0.3724 0.5362 0.5362 0.5974 0.5974 0.6937 0.6938 k = 0.1667 0.8235-0.2227 ( 7786 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5172 -24.5172 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9132 -0.9132 -0.5043 -0.5043 0.3471 0.3471 0.3680 0.3680 0.5244 0.5244 0.5995 0.5995 0.6942 0.6942 k = 0.1389 0.8235-0.2227 ( 7774 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9228 -0.9228 -0.4955 -0.4955 0.3432 0.3432 0.3641 0.3641 0.5139 0.5139 0.6014 0.6014 0.6947 0.6947 k = 0.1111 0.8235-0.2227 ( 7764 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9308 -0.9308 -0.4884 -0.4884 0.3400 0.3400 0.3609 0.3609 0.5050 0.5050 0.6030 0.6030 0.6950 0.6951 k = 0.0833 0.8235-0.2227 ( 7762 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9370 -0.9370 -0.4828 -0.4828 0.3375 0.3375 0.3583 0.3583 0.4980 0.4980 0.6042 0.6042 0.6954 0.6954 k = 0.0556 0.8235-0.2227 ( 7762 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9415 -0.9415 -0.4787 -0.4787 0.3358 0.3358 0.3565 0.3565 0.4929 0.4929 0.6050 0.6050 0.6957 0.6957 k = 0.0278 0.8235-0.2227 ( 7770 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9442 -0.9442 -0.4763 -0.4763 0.3347 0.3347 0.3554 0.3554 0.4898 0.4898 0.6055 0.6055 0.6959 0.6959 k = 0.0000 0.8235-0.2227 ( 7772 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9451 -0.9451 -0.4755 -0.4755 0.3344 0.3344 0.3550 0.3550 0.4888 0.4888 0.6057 0.6057 0.6960 0.6960 k = 0.0000 0.8235-0.2227 ( 7772 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9451 -0.9451 -0.4755 -0.4755 0.3344 0.3344 0.3550 0.3550 0.4888 0.4888 0.6057 0.6057 0.6960 0.6960 k = 0.0000 0.8308-0.1957 ( 7768 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9436 -0.9436 -0.4743 -0.4743 0.3344 0.3344 0.3549 0.3549 0.4883 0.4883 0.6058 0.6058 0.6959 0.6959 k = 0.0000 0.8381-0.1686 ( 7758 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9392 -0.9392 -0.4705 -0.4705 0.3346 0.3346 0.3547 0.3547 0.4871 0.4871 0.6059 0.6059 0.6958 0.6958 k = 0.0000 0.8454-0.1416 ( 7746 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9318 -0.9318 -0.4642 -0.4642 0.3348 0.3348 0.3544 0.3544 0.4850 0.4850 0.6061 0.6061 0.6955 0.6955 k = 0.0000 0.8527-0.1146 ( 7750 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9214 -0.9214 -0.4556 -0.4556 0.3351 0.3351 0.3540 0.3540 0.4822 0.4822 0.6062 0.6062 0.6951 0.6951 k = 0.0000 0.8600-0.0876 ( 7768 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.9081 -0.9081 -0.4447 -0.4447 0.3355 0.3355 0.3537 0.3537 0.4786 0.4786 0.6059 0.6059 0.6943 0.6944 k = 0.0000 0.8674-0.0606 ( 7780 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.8920 -0.8920 -0.4317 -0.4317 0.3360 0.3360 0.3535 0.3535 0.4742 0.4742 0.6049 0.6049 0.6933 0.6933 k = 0.0000 0.8747-0.0335 ( 7786 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5169 -24.5169 -24.5038 -24.5038 -24.5037 -24.5037 -0.8731 -0.8731 -0.4168 -0.4168 0.3365 0.3365 0.3536 0.3536 0.4692 0.4692 0.6029 0.6029 0.6921 0.6921 k = 0.0000 0.8820-0.0065 ( 7792 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.8514 -0.8514 -0.4003 -0.4003 0.3370 0.3370 0.3542 0.3542 0.4635 0.4635 0.5998 0.5998 0.6909 0.6909 k = 0.0000 0.8893 0.0205 ( 7791 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.8270 -0.8270 -0.3825 -0.3825 0.3374 0.3374 0.3554 0.3554 0.4573 0.4573 0.5952 0.5952 0.6902 0.6902 k = 0.0000 0.8966 0.0475 ( 7797 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.8000 -0.8000 -0.3637 -0.3637 0.3377 0.3377 0.3576 0.3576 0.4507 0.4507 0.5892 0.5892 0.6901 0.6901 k = 0.0000 0.9039 0.0746 ( 7796 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.7706 -0.7706 -0.3446 -0.3446 0.3379 0.3379 0.3610 0.3610 0.4437 0.4437 0.5818 0.5818 0.6908 0.6908 k = 0.0000 0.9112 0.1016 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.7388 -0.7388 -0.3257 -0.3257 0.3379 0.3379 0.3658 0.3658 0.4366 0.4366 0.5735 0.5735 0.6925 0.6925 k = 0.0000 0.9185 0.1286 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5170 -24.5170 -24.5038 -24.5038 -24.5037 -24.5037 -0.7048 -0.7048 -0.3077 -0.3077 0.3376 0.3376 0.3723 0.3723 0.4294 0.4294 0.5645 0.5645 0.6948 0.6948 k = 0.0000 0.9258 0.1556 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5171 -24.5171 -24.5038 -24.5038 -24.5037 -24.5037 -0.6689 -0.6689 -0.2913 -0.2913 0.3370 0.3370 0.3803 0.3803 0.4224 0.4224 0.5556 0.5556 0.6978 0.6978 k = 0.0000 0.9331 0.1826 ( 7798 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5173 -24.5173 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.6313 -0.6313 -0.2773 -0.2773 0.3362 0.3362 0.3892 0.3892 0.4162 0.4162 0.5475 0.5475 0.7013 0.7013 k = 0.0000 0.9404 0.2097 ( 7796 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.5923 -0.5923 -0.2665 -0.2665 0.3352 0.3352 0.3967 0.3967 0.4126 0.4126 0.5417 0.5417 0.7048 0.7048 k = 0.0000 0.9477 0.2367 ( 7789 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.5527 -0.5527 -0.2595 -0.2595 0.3338 0.3338 0.3969 0.3969 0.4158 0.4158 0.5404 0.5404 0.7080 0.7080 k = 0.0000 0.9550 0.2637 ( 7783 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.5132 -0.5132 -0.2561 -0.2561 0.3320 0.3320 0.3927 0.3927 0.4208 0.4208 0.5462 0.5462 0.7097 0.7097 k = 0.0000 0.9623 0.2907 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5174 -24.5174 -24.5171 -24.5171 -24.5038 -24.5038 -24.5038 -24.5038 -0.4755 -0.4755 -0.2557 -0.2557 0.3299 0.3299 0.3883 0.3883 0.4222 0.4222 0.5605 0.5605 0.7082 0.7082 k = 0.0000 0.9696 0.3177 ( 7788 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4429 -0.4429 -0.2556 -0.2556 0.3275 0.3275 0.3844 0.3844 0.4197 0.4197 0.5820 0.5820 0.7030 0.7030 k = 0.0000 0.9769 0.3448 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4211 -0.4211 -0.2503 -0.2503 0.3247 0.3247 0.3813 0.3813 0.4148 0.4148 0.6067 0.6067 0.6974 0.6975 k = 0.0000 0.9843 0.3718 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9722 -25.9722 -25.9721 -25.9721 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4164 -0.4164 -0.2336 -0.2336 0.3216 0.3216 0.3792 0.3792 0.4091 0.4091 0.6270 0.6270 0.6977 0.6977 k = 0.5000 0.6628 0.8171 ( 7784 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2532 -0.2532 -0.2502 -0.2502 0.3619 0.3619 0.3644 0.3644 0.4443 0.4443 0.4446 0.4446 0.7451 0.7451 k = 0.5000 0.6340 0.8171 ( 7788 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5038 -24.5038 -24.5038 -24.5038 -0.2685 -0.2685 -0.2655 -0.2655 0.3587 0.3587 0.3629 0.3629 0.4441 0.4441 0.4478 0.4478 0.7438 0.7438 k = 0.5000 0.6052 0.8171 ( 7792 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5037 -24.5037 -24.5037 -24.5037 -0.2908 -0.2908 -0.2879 -0.2879 0.3576 0.3576 0.3629 0.3629 0.4469 0.4469 0.4535 0.4535 0.7361 0.7362 k = 0.5000 0.5763 0.8171 ( 7790 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5037 -24.5037 -24.5037 -24.5037 -0.3188 -0.3188 -0.3162 -0.3162 0.3585 0.3585 0.3642 0.3642 0.4520 0.4520 0.4610 0.4610 0.7231 0.7231 k = 0.5000 0.5475 0.8171 ( 7792 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5037 -24.5037 -24.5037 -24.5037 -0.3511 -0.3511 -0.3488 -0.3488 0.3611 0.3611 0.3668 0.3668 0.4586 0.4586 0.4695 0.4695 0.7076 0.7076 k = 0.5000 0.5187 0.8171 ( 7800 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5173 -24.5173 -24.5036 -24.5036 -24.5036 -24.5036 -0.3866 -0.3866 -0.3845 -0.3845 0.3651 0.3651 0.3705 0.3705 0.4660 0.4660 0.4783 0.4783 0.6922 0.6922 k = 0.5000 0.4899 0.8171 ( 7798 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5173 -24.5173 -24.5173 -24.5173 -24.5036 -24.5036 -24.5036 -24.5036 -0.4240 -0.4240 -0.4222 -0.4222 0.3703 0.3703 0.3751 0.3751 0.4732 0.4732 0.4864 0.4864 0.6789 0.6789 k = 0.5000 0.4611 0.8171 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9720 -25.9720 -25.9720 -25.9720 -24.5173 -24.5173 -24.5173 -24.5173 -24.5035 -24.5035 -24.5035 -24.5035 -0.4624 -0.4624 -0.4608 -0.4608 0.3765 0.3765 0.3804 0.3804 0.4795 0.4795 0.4927 0.4927 0.6689 0.6690 k = 0.5000 0.4323 0.8171 ( 7806 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9720 -25.9720 -25.9720 -25.9720 -24.5173 -24.5173 -24.5173 -24.5173 -24.5035 -24.5035 -24.5035 -24.5035 -0.5010 -0.5010 -0.4996 -0.4996 0.3834 0.3834 0.3861 0.3861 0.4845 0.4845 0.4966 0.4966 0.6633 0.6633 k = 0.5000 0.4034 0.8171 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9720 -25.9720 -25.9720 -25.9720 -24.5173 -24.5173 -24.5173 -24.5173 -24.5034 -24.5034 -24.5034 -24.5034 -0.5390 -0.5390 -0.5378 -0.5378 0.3908 0.3908 0.3921 0.3921 0.4878 0.4878 0.4977 0.4977 0.6622 0.6622 k = 0.5000 0.3746 0.8171 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5174 -24.5174 -24.5034 -24.5034 -24.5034 -24.5034 -0.5759 -0.5759 -0.5749 -0.5749 0.3980 0.3980 0.3984 0.3984 0.4898 0.4898 0.4964 0.4964 0.6654 0.6654 k = 0.5000 0.3458 0.8171 ( 7800 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5174 -24.5174 -24.5034 -24.5034 -24.5034 -24.5034 -0.6113 -0.6113 -0.6104 -0.6104 0.4032 0.4032 0.4057 0.4057 0.4913 0.4913 0.4937 0.4937 0.6720 0.6720 k = 0.5000 0.3170 0.8171 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5174 -24.5174 -24.5033 -24.5033 -24.5033 -24.5033 -0.6449 -0.6449 -0.6441 -0.6441 0.4072 0.4072 0.4120 0.4120 0.4912 0.4912 0.4930 0.4930 0.6810 0.6810 k = 0.5000 0.2882 0.8171 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9720 -25.9720 -25.9720 -25.9720 -24.5174 -24.5174 -24.5174 -24.5174 -24.5033 -24.5033 -24.5033 -24.5033 -0.6762 -0.6762 -0.6756 -0.6756 0.4097 0.4097 0.4165 0.4165 0.4905 0.4905 0.4961 0.4961 0.6914 0.6914 k = 0.5000 0.2594 0.8171 ( 7800 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5032 -24.5032 -24.5032 -24.5032 -0.7052 -0.7052 -0.7046 -0.7046 0.4103 0.4103 0.4183 0.4183 0.4927 0.4927 0.5010 0.5010 0.7025 0.7025 k = 0.5000 0.2305 0.8171 ( 7804 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5032 -24.5032 -24.5032 -24.5032 -0.7315 -0.7315 -0.7311 -0.7311 0.4093 0.4093 0.4175 0.4175 0.4981 0.4981 0.5078 0.5078 0.7137 0.7137 k = 0.5000 0.2017 0.8171 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5032 -24.5032 -24.5032 -24.5032 -0.7551 -0.7551 -0.7547 -0.7547 0.4071 0.4071 0.4148 0.4148 0.5060 0.5060 0.5161 0.5161 0.7246 0.7246 k = 0.5000 0.1729 0.8171 ( 7812 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5031 -24.5031 -0.7757 -0.7757 -0.7754 -0.7754 0.4044 0.4044 0.4110 0.4110 0.5156 0.5156 0.5252 0.5252 0.7347 0.7347 k = 0.5000 0.1441 0.8171 ( 7822 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5031 -24.5031 -0.7933 -0.7933 -0.7931 -0.7931 0.4015 0.4015 0.4070 0.4070 0.5257 0.5257 0.5344 0.5344 0.7438 0.7438 k = 0.5000 0.1153 0.8171 ( 7820 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5031 -24.5031 -0.8079 -0.8079 -0.8077 -0.8077 0.3989 0.3989 0.4033 0.4033 0.5357 0.5357 0.5431 0.5431 0.7516 0.7517 k = 0.5000 0.0865 0.8171 ( 7818 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5031 -24.5031 -0.8192 -0.8192 -0.8191 -0.8191 0.3968 0.3968 0.4000 0.4000 0.5447 0.5447 0.5507 0.5507 0.7581 0.7586 k = 0.5000 0.0576 0.8171 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5031 -24.5031 -0.8274 -0.8274 -0.8273 -0.8273 0.3953 0.3953 0.3974 0.3974 0.5522 0.5522 0.5563 0.5563 0.7633 0.7647 k = 0.5000 0.0288 0.8171 ( 7824 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8323 -0.8323 -0.8322 -0.8322 0.3945 0.3945 0.3956 0.3956 0.5574 0.5574 0.5595 0.5595 0.7665 0.7670 k = 0.5000-0.0000 0.8171 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8339 -0.8339 -0.8339 -0.8339 0.3946 0.3946 0.3946 0.3946 0.5599 0.5599 0.5599 0.5599 0.7676 0.7676 k = 0.5000-0.0000 0.8171 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8339 -0.8339 -0.8339 -0.8339 0.3946 0.3946 0.3946 0.3946 0.5599 0.5599 0.5599 0.5599 0.7676 0.7676 k = 0.5000-0.0000 0.7889 ( 7822 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8368 -0.8368 -0.8368 -0.8368 0.3945 0.3945 0.3948 0.3948 0.5567 0.5567 0.5577 0.5577 0.7704 0.7706 k = 0.5000-0.0000 0.7608 ( 7822 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8456 -0.8456 -0.8456 -0.8456 0.3945 0.3945 0.3951 0.3951 0.5493 0.5493 0.5510 0.5510 0.7779 0.7781 k = 0.5000-0.0000 0.7326 ( 7826 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8598 -0.8598 -0.8598 -0.8598 0.3945 0.3945 0.3954 0.3954 0.5395 0.5395 0.5416 0.5416 0.7868 0.7871 k = 0.5000-0.0000 0.7044 ( 7828 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8791 -0.8791 -0.8790 -0.8790 0.3947 0.3947 0.3958 0.3958 0.5293 0.5293 0.5315 0.5315 0.7942 0.7943 k = 0.5000-0.0000 0.6762 ( 7826 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.9026 -0.9026 -0.9026 -0.9026 0.3949 0.3949 0.3964 0.3964 0.5198 0.5198 0.5219 0.5219 0.7989 0.7990 k = 0.5000-0.0000 0.6481 ( 7830 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.9298 -0.9298 -0.9298 -0.9298 0.3954 0.3954 0.3971 0.3971 0.5116 0.5116 0.5135 0.5135 0.8011 0.8012 k = 0.5000-0.0000 0.6199 ( 7834 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.9599 -0.9599 -0.9599 -0.9599 0.3960 0.3960 0.3981 0.3981 0.5049 0.5049 0.5066 0.5066 0.8016 0.8016 k = 0.5000-0.0000 0.5917 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.9923 -0.9923 -0.9923 -0.9923 0.3968 0.3968 0.3992 0.3992 0.4998 0.4998 0.5012 0.5012 0.8009 0.8010 k = 0.5000-0.0000 0.5635 ( 7822 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5173 -24.5173 -24.5173 -24.5173 -24.5030 -24.5030 -24.5030 -24.5030 -1.0262 -1.0262 -1.0262 -1.0262 0.3978 0.3978 0.4005 0.4005 0.4961 0.4961 0.4973 0.4973 0.7996 0.7997 k = 0.5000-0.0000 0.5354 ( 7818 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5173 -24.5173 -24.5173 -24.5173 -24.5030 -24.5030 -24.5030 -24.5030 -1.0611 -1.0611 -1.0611 -1.0611 0.3990 0.3990 0.4019 0.4019 0.4937 0.4937 0.4946 0.4946 0.7980 0.7980 k = 0.5000-0.0000 0.5072 ( 7822 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5173 -24.5173 -24.5173 -24.5173 -24.5030 -24.5030 -24.5030 -24.5030 -1.0964 -1.0964 -1.0964 -1.0964 0.4003 0.4003 0.4035 0.4035 0.4925 0.4925 0.4930 0.4930 0.7963 0.7963 k = 0.5000-0.0000 0.4790 ( 7826 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5173 -24.5173 -24.5173 -24.5173 -24.5030 -24.5030 -24.5030 -24.5030 -1.1317 -1.1317 -1.1316 -1.1316 0.4017 0.4017 0.4051 0.4051 0.4922 0.4922 0.4925 0.4925 0.7946 0.7946 k = 0.5000-0.0000 0.4508 ( 7814 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5173 -24.5173 -24.5173 -24.5173 -24.5030 -24.5030 -24.5030 -24.5030 -1.1664 -1.1664 -1.1664 -1.1664 0.4031 0.4031 0.4066 0.4066 0.4928 0.4928 0.4930 0.4930 0.7930 0.7930 k = 0.5000-0.0000 0.4226 ( 7806 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5173 -24.5173 -24.5173 -24.5173 -24.5030 -24.5030 -24.5030 -24.5030 -1.2004 -1.2004 -1.2004 -1.2004 0.4045 0.4045 0.4080 0.4080 0.4942 0.4942 0.4943 0.4943 0.7916 0.7916 k = 0.5000-0.0000 0.3945 ( 7806 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5173 -24.5173 -24.5173 -24.5173 -24.5030 -24.5030 -24.5030 -24.5030 -1.2332 -1.2332 -1.2332 -1.2332 0.4057 0.4057 0.4093 0.4093 0.4963 0.4963 0.4964 0.4964 0.7903 0.7903 k = 0.5000-0.0000 0.3663 ( 7798 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5030 -24.5030 -24.5030 -24.5030 -1.2646 -1.2646 -1.2646 -1.2646 0.4068 0.4068 0.4103 0.4103 0.4990 0.4990 0.4992 0.4992 0.7893 0.7893 k = 0.5000-0.0000 0.3381 ( 7802 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5030 -24.5030 -24.5030 -24.5030 -1.2944 -1.2944 -1.2944 -1.2944 0.4076 0.4076 0.4110 0.4110 0.5023 0.5023 0.5025 0.5025 0.7883 0.7883 k = 0.5000-0.0000 0.3099 ( 7802 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5030 -24.5030 -24.5030 -24.5030 -1.3224 -1.3224 -1.3224 -1.3224 0.4082 0.4082 0.4115 0.4115 0.5061 0.5061 0.5062 0.5062 0.7875 0.7875 k = 0.5000-0.0000 0.2818 ( 7800 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5029 -24.5029 -24.5029 -24.5029 -1.3484 -1.3484 -1.3484 -1.3484 0.4086 0.4086 0.4116 0.4116 0.5102 0.5102 0.5103 0.5103 0.7866 0.7867 k = 0.5000-0.0000 0.2536 ( 7800 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5029 -24.5029 -24.5029 -24.5029 -1.3723 -1.3723 -1.3723 -1.3723 0.4088 0.4088 0.4116 0.4116 0.5146 0.5146 0.5147 0.5147 0.7858 0.7858 k = 0.5000-0.0000 0.2254 ( 7800 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5029 -24.5029 -24.5029 -24.5029 -1.3939 -1.3939 -1.3939 -1.3939 0.4089 0.4089 0.4113 0.4113 0.5191 0.5191 0.5192 0.5192 0.7848 0.7848 k = 0.5000-0.0000 0.1972 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5029 -24.5029 -24.5029 -24.5029 -1.4133 -1.4133 -1.4132 -1.4132 0.4087 0.4087 0.4109 0.4109 0.5236 0.5236 0.5237 0.5237 0.7836 0.7836 k = 0.5000-0.0000 0.1691 ( 7814 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5029 -24.5029 -24.5029 -24.5029 -1.4301 -1.4301 -1.4301 -1.4301 0.4085 0.4085 0.4104 0.4104 0.5278 0.5278 0.5280 0.5280 0.7822 0.7823 k = 0.5000-0.0000 0.1409 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5029 -24.5029 -24.5029 -24.5029 -1.4445 -1.4445 -1.4445 -1.4445 0.4083 0.4083 0.4099 0.4099 0.5318 0.5318 0.5320 0.5320 0.7808 0.7809 k = 0.5000-0.0000 0.1127 ( 7798 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9718 -25.9718 -25.9718 -25.9718 -24.5172 -24.5172 -24.5172 -24.5172 -24.5029 -24.5029 -24.5029 -24.5029 -1.4564 -1.4564 -1.4564 -1.4564 0.4081 0.4081 0.4093 0.4093 0.5353 0.5353 0.5356 0.5356 0.7794 0.7795 k = 0.5000-0.0000 0.0845 ( 7794 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9717 -25.9717 -25.9717 -25.9717 -24.5171 -24.5171 -24.5171 -24.5171 -24.5029 -24.5029 -24.5029 -24.5029 -1.4657 -1.4657 -1.4657 -1.4657 0.4079 0.4079 0.4088 0.4088 0.5383 0.5383 0.5385 0.5385 0.7782 0.7783 k = 0.5000-0.0000 0.0564 ( 7794 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9717 -25.9717 -25.9717 -25.9717 -24.5171 -24.5171 -24.5171 -24.5171 -24.5029 -24.5029 -24.5029 -24.5029 -1.4723 -1.4723 -1.4723 -1.4723 0.4078 0.4078 0.4084 0.4084 0.5405 0.5405 0.5407 0.5407 0.7774 0.7774 k = 0.5000-0.0000 0.0282 ( 7790 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9717 -25.9717 -25.9717 -25.9717 -24.5171 -24.5171 -24.5171 -24.5171 -24.5029 -24.5029 -24.5029 -24.5029 -1.4763 -1.4763 -1.4763 -1.4763 0.4077 0.4077 0.4081 0.4081 0.5419 0.5419 0.5420 0.5420 0.7772 0.7782 k = 0.5000-0.0000-0.0000 ( 7794 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9717 -25.9717 -25.9717 -25.9717 -24.5171 -24.5171 -24.5171 -24.5171 -24.5029 -24.5029 -24.5029 -24.5029 -1.4776 -1.4776 -1.4776 -1.4776 0.4078 0.4078 0.4078 0.4078 0.5424 0.5424 0.5424 0.5424 0.7777 0.7777 k = 0.0000 0.0000 0.8171 ( 7800 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0091 -1.0091 -0.6983 -0.6983 0.3156 0.3156 0.3378 0.3378 0.4449 0.4449 0.5450 0.5450 0.7517 0.7517 k = 0.0278-0.0000 0.8171 ( 7806 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0084 -1.0084 -0.6987 -0.6987 0.3160 0.3160 0.3382 0.3382 0.4457 0.4457 0.5449 0.5449 0.7518 0.7518 k = 0.0556-0.0000 0.8171 ( 7802 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0063 -1.0063 -0.6999 -0.6999 0.3172 0.3172 0.3393 0.3393 0.4479 0.4479 0.5445 0.5445 0.7519 0.7519 k = 0.0833-0.0000 0.8171 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -1.0029 -1.0029 -0.7019 -0.7019 0.3192 0.3192 0.3411 0.3411 0.4517 0.4517 0.5439 0.5439 0.7521 0.7521 k = 0.1111-0.0000 0.8171 ( 7824 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9980 -0.9980 -0.7047 -0.7047 0.3219 0.3219 0.3436 0.3436 0.4570 0.4570 0.5432 0.5432 0.7523 0.7523 k = 0.1389-0.0000 0.8171 ( 7830 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9919 -0.9919 -0.7084 -0.7084 0.3253 0.3253 0.3469 0.3469 0.4636 0.4636 0.5422 0.5422 0.7526 0.7526 k = 0.1667-0.0000 0.8171 ( 7822 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9845 -0.9845 -0.7129 -0.7129 0.3294 0.3294 0.3508 0.3508 0.4716 0.4716 0.5411 0.5411 0.7530 0.7530 k = 0.1944-0.0000 0.8171 ( 7808 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9760 -0.9760 -0.7183 -0.7183 0.3341 0.3341 0.3553 0.3553 0.4809 0.4809 0.5400 0.5400 0.7535 0.7535 k = 0.2222-0.0000 0.8171 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9663 -0.9663 -0.7246 -0.7246 0.3394 0.3394 0.3604 0.3604 0.4912 0.4912 0.5390 0.5390 0.7539 0.7539 k = 0.2500-0.0000 0.8171 ( 7802 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9557 -0.9557 -0.7318 -0.7318 0.3451 0.3451 0.3659 0.3659 0.5022 0.5022 0.5383 0.5383 0.7544 0.7544 k = 0.2778-0.0000 0.8171 ( 7810 PWs) bands (ev): -45.0879 -45.0879 -45.0878 -45.0878 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9441 -0.9441 -0.7399 -0.7399 0.3512 0.3512 0.3717 0.3717 0.5133 0.5133 0.5384 0.5384 0.7547 0.7547 k = 0.3056-0.0000 0.8171 ( 7818 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9317 -0.9317 -0.7490 -0.7490 0.3576 0.3576 0.3776 0.3776 0.5233 0.5233 0.5403 0.5403 0.7548 0.7548 k = 0.3333-0.0000 0.8171 ( 7820 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9187 -0.9187 -0.7589 -0.7589 0.3640 0.3640 0.3832 0.3832 0.5300 0.5300 0.5458 0.5458 0.7548 0.7548 k = 0.3611-0.0000 0.8171 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.9051 -0.9051 -0.7697 -0.7697 0.3704 0.3704 0.3883 0.3883 0.5339 0.5339 0.5539 0.5539 0.7548 0.7548 k = 0.3889-0.0000 0.8171 ( 7824 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.8911 -0.8911 -0.7812 -0.7812 0.3765 0.3765 0.3925 0.3925 0.5375 0.5375 0.5612 0.5612 0.7551 0.7551 k = 0.4167-0.0000 0.8171 ( 7826 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.8768 -0.8768 -0.7936 -0.7936 0.3822 0.3822 0.3953 0.3953 0.5421 0.5421 0.5657 0.5657 0.7563 0.7563 k = 0.4444-0.0000 0.8171 ( 7828 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.8625 -0.8625 -0.8065 -0.8065 0.3873 0.3873 0.3967 0.3967 0.5477 0.5477 0.5669 0.5669 0.7589 0.7589 k = 0.4722-0.0000 0.8171 ( 7818 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5031 -24.5031 -24.5030 -24.5030 -0.8481 -0.8481 -0.8200 -0.8200 0.3915 0.3915 0.3964 0.3964 0.5539 0.5539 0.5646 0.5646 0.7628 0.7629 k = 0.5000-0.0000 0.8171 ( 7816 PWs) bands (ev): -45.0879 -45.0879 -45.0879 -45.0879 -25.9719 -25.9719 -25.9719 -25.9719 -24.5174 -24.5174 -24.5174 -24.5174 -24.5030 -24.5030 -24.5030 -24.5030 -0.8339 -0.8339 -0.8339 -0.8339 0.3946 0.3946 0.3946 0.3946 0.5599 0.5599 0.5599 0.5599 0.7676 0.7676 Writing output data file Y.save init_run : 0.50s CPU 0.61s WALL ( 1 calls) electrons : 231.86s CPU 234.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 231.85s CPU 234.04s 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 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 233 calls) cegterg : 213.59s CPU 215.32s WALL ( 546 calls) Called by sum_band: Called by *egterg: h_psi : 117.62s CPU 119.43s WALL ( 8857 calls) s_psi : 1.37s CPU 1.29s WALL ( 8857 calls) g_psi : 0.14s CPU 0.12s WALL ( 8078 calls) cdiaghg : 94.78s CPU 94.46s WALL ( 8311 calls) cegterg:over : 6.27s CPU 6.36s WALL ( 8078 calls) cegterg:upda : 3.24s CPU 3.45s WALL ( 8078 calls) cegterg:last : 2.08s CPU 2.15s WALL ( 1231 calls) cdiaghg:chol : 3.03s CPU 2.97s WALL ( 8311 calls) cdiaghg:inve : 0.70s CPU 0.65s WALL ( 8311 calls) cdiaghg:para : 7.96s CPU 7.96s WALL ( 16622 calls) Called by h_psi: h_psi:vloc : 113.70s CPU 115.41s WALL ( 8857 calls) h_psi:vnl : 3.85s CPU 3.95s WALL ( 8857 calls) add_vuspsi : 1.57s CPU 1.64s WALL ( 8857 calls) General routines calbec : 2.26s CPU 2.28s WALL ( 8857 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 111.42s CPU 113.03s WALL ( 436444 calls) interpolate : 0.01s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.23s WALL ( 466 calls) Parallel routines fft_scatter : 86.72s CPU 88.31s WALL ( 436467 calls) PWSCF : 4m15.80s CPU 4m30.50s WALL This run was terminated on: 10: 6:33 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=