Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NCl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 28 8 2265 972 156 Max 50 29 9 2272 1003 163 Sum 1793 1041 301 81691 35659 5711 bravais-lattice index = 14 lattice parameter (alat) = 8.4183 a.u. unit-cell volume = 843.7002 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.418300 celldm(2)= 1.000000 celldm(3)= 1.414214 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.414214 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707107 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 3 4 90 deg rotation - cart. axis [0,0,-1] -2C4 -3 -4 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0030488 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0030488 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0030488 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0030488 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0030488 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0030488 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0030488 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0030488 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0030488 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0030488 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0030488 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0030488 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0030488 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0030488 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0030488 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0030488 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0030488 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0030488 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0030488 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0030488 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0030488 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0030488 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0030488 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0030488 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0030488 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0030488 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0030488 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0030488 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0030488 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0030488 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0030488 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0030488 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0030488 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0030488 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0030488 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030488 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030488 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0030488 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0030488 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0030488 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0030488 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0030488 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0030488 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0030488 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0030488 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0030488 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0030488 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0030488 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0030488 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0030488 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0030488 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0030488 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0030488 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0030488 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0030488 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0030488 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0030488 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0030488 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0030488 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0030488 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0030488 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0030488 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0030488 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0030488 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0030488 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0030488 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0030488 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0030488 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0030488 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0030488 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0030488 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0030488 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030488 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030488 k( 76) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0030488 k( 77) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0030488 k( 78) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0030488 k( 79) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0030488 k( 80) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0030488 k( 81) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0030488 k( 82) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0030488 k( 83) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0030488 k( 84) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0030488 k( 85) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0030488 k( 86) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0030488 k( 87) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0030488 k( 88) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0030488 k( 89) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0030488 k( 90) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0030488 k( 91) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0030488 k( 92) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0030488 k( 93) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0030488 k( 94) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0030488 k( 95) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0030488 k( 96) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0030488 k( 97) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0030488 k( 98) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0030488 k( 99) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0030488 k( 100) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030488 k( 101) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0030488 k( 102) = ( 0.2300000 0.2300000 -0.0000000), wk = 0.0030488 k( 103) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0030488 k( 104) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0030488 k( 105) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0030488 k( 106) = ( 0.1900000 0.1900000 -0.0000000), wk = 0.0030488 k( 107) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0030488 k( 108) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0030488 k( 109) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0030488 k( 110) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0030488 k( 111) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0030488 k( 112) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0030488 k( 113) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0030488 k( 114) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0030488 k( 115) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0030488 k( 116) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0030488 k( 117) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0030488 k( 118) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0030488 k( 119) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0030488 k( 120) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0030488 k( 121) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0030488 k( 122) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0030488 k( 123) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0030488 k( 124) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0030488 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 127) = ( 0.0000000 0.0000000 0.0141421), wk = 0.0030488 k( 128) = ( 0.0000000 0.0000000 0.0282843), wk = 0.0030488 k( 129) = ( 0.0000000 0.0000000 0.0424264), wk = 0.0030488 k( 130) = ( 0.0000000 0.0000000 0.0565685), wk = 0.0030488 k( 131) = ( 0.0000000 0.0000000 0.0707107), wk = 0.0030488 k( 132) = ( 0.0000000 0.0000000 0.0848528), wk = 0.0030488 k( 133) = ( 0.0000000 0.0000000 0.0989949), wk = 0.0030488 k( 134) = ( 0.0000000 0.0000000 0.1131371), wk = 0.0030488 k( 135) = ( 0.0000000 0.0000000 0.1272792), wk = 0.0030488 k( 136) = ( 0.0000000 0.0000000 0.1414214), wk = 0.0030488 k( 137) = ( 0.0000000 0.0000000 0.1555635), wk = 0.0030488 k( 138) = ( 0.0000000 0.0000000 0.1697056), wk = 0.0030488 k( 139) = ( 0.0000000 0.0000000 0.1838478), wk = 0.0030488 k( 140) = ( 0.0000000 0.0000000 0.1979899), wk = 0.0030488 k( 141) = ( 0.0000000 0.0000000 0.2121320), wk = 0.0030488 k( 142) = ( 0.0000000 0.0000000 0.2262742), wk = 0.0030488 k( 143) = ( 0.0000000 0.0000000 0.2404163), wk = 0.0030488 k( 144) = ( 0.0000000 0.0000000 0.2545584), wk = 0.0030488 k( 145) = ( 0.0000000 0.0000000 0.2687006), wk = 0.0030488 k( 146) = ( 0.0000000 0.0000000 0.2828427), wk = 0.0030488 k( 147) = ( 0.0000000 0.0000000 0.2969848), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.3111270), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.3252691), wk = 0.0030488 k( 150) = ( 0.0000000 0.0000000 0.3394113), wk = 0.0030488 k( 151) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0030488 k( 152) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0030488 k( 153) = ( 0.0000000 0.0138889 0.3535534), wk = 0.0030488 k( 154) = ( 0.0000000 0.0277778 0.3535534), wk = 0.0030488 k( 155) = ( 0.0000000 0.0416667 0.3535534), wk = 0.0030488 k( 156) = ( 0.0000000 0.0555556 0.3535534), wk = 0.0030488 k( 157) = ( 0.0000000 0.0694444 0.3535534), wk = 0.0030488 k( 158) = ( 0.0000000 0.0833333 0.3535534), wk = 0.0030488 k( 159) = ( 0.0000000 0.0972222 0.3535534), wk = 0.0030488 k( 160) = ( 0.0000000 0.1111111 0.3535534), wk = 0.0030488 k( 161) = ( 0.0000000 0.1250000 0.3535534), wk = 0.0030488 k( 162) = ( 0.0000000 0.1388889 0.3535534), wk = 0.0030488 k( 163) = ( 0.0000000 0.1527778 0.3535534), wk = 0.0030488 k( 164) = ( 0.0000000 0.1666667 0.3535534), wk = 0.0030488 k( 165) = ( 0.0000000 0.1805556 0.3535534), wk = 0.0030488 k( 166) = ( 0.0000000 0.1944444 0.3535534), wk = 0.0030488 k( 167) = ( 0.0000000 0.2083333 0.3535534), wk = 0.0030488 k( 168) = ( 0.0000000 0.2222222 0.3535534), wk = 0.0030488 k( 169) = ( 0.0000000 0.2361111 0.3535534), wk = 0.0030488 k( 170) = ( 0.0000000 0.2500000 0.3535534), wk = 0.0030488 k( 171) = ( 0.0000000 0.2638889 0.3535534), wk = 0.0030488 k( 172) = ( 0.0000000 0.2777778 0.3535534), wk = 0.0030488 k( 173) = ( 0.0000000 0.2916667 0.3535534), wk = 0.0030488 k( 174) = ( 0.0000000 0.3055556 0.3535534), wk = 0.0030488 k( 175) = ( 0.0000000 0.3194444 0.3535534), wk = 0.0030488 k( 176) = ( 0.0000000 0.3333333 0.3535534), wk = 0.0030488 k( 177) = ( 0.0000000 0.3472222 0.3535534), wk = 0.0030488 k( 178) = ( 0.0000000 0.3611111 0.3535534), wk = 0.0030488 k( 179) = ( 0.0000000 0.3750000 0.3535534), wk = 0.0030488 k( 180) = ( 0.0000000 0.3888889 0.3535534), wk = 0.0030488 k( 181) = ( 0.0000000 0.4027778 0.3535534), wk = 0.0030488 k( 182) = ( 0.0000000 0.4166667 0.3535534), wk = 0.0030488 k( 183) = ( 0.0000000 0.4305556 0.3535534), wk = 0.0030488 k( 184) = ( 0.0000000 0.4444444 0.3535534), wk = 0.0030488 k( 185) = ( 0.0000000 0.4583333 0.3535534), wk = 0.0030488 k( 186) = ( 0.0000000 0.4722222 0.3535534), wk = 0.0030488 k( 187) = ( 0.0000000 0.4861111 0.3535534), wk = 0.0030488 k( 188) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0030488 k( 189) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0030488 k( 190) = ( 0.0138889 0.5000000 0.3535534), wk = 0.0030488 k( 191) = ( 0.0277778 0.5000000 0.3535534), wk = 0.0030488 k( 192) = ( 0.0416667 0.5000000 0.3535534), wk = 0.0030488 k( 193) = ( 0.0555556 0.5000000 0.3535534), wk = 0.0030488 k( 194) = ( 0.0694444 0.5000000 0.3535534), wk = 0.0030488 k( 195) = ( 0.0833333 0.5000000 0.3535534), wk = 0.0030488 k( 196) = ( 0.0972222 0.5000000 0.3535534), wk = 0.0030488 k( 197) = ( 0.1111111 0.5000000 0.3535534), wk = 0.0030488 k( 198) = ( 0.1250000 0.5000000 0.3535534), wk = 0.0030488 k( 199) = ( 0.1388889 0.5000000 0.3535534), wk = 0.0030488 k( 200) = ( 0.1527778 0.5000000 0.3535534), wk = 0.0030488 k( 201) = ( 0.1666667 0.5000000 0.3535534), wk = 0.0030488 k( 202) = ( 0.1805556 0.5000000 0.3535534), wk = 0.0030488 k( 203) = ( 0.1944444 0.5000000 0.3535534), wk = 0.0030488 k( 204) = ( 0.2083333 0.5000000 0.3535534), wk = 0.0030488 k( 205) = ( 0.2222222 0.5000000 0.3535534), wk = 0.0030488 k( 206) = ( 0.2361111 0.5000000 0.3535534), wk = 0.0030488 k( 207) = ( 0.2500000 0.5000000 0.3535534), wk = 0.0030488 k( 208) = ( 0.2638889 0.5000000 0.3535534), wk = 0.0030488 k( 209) = ( 0.2777778 0.5000000 0.3535534), wk = 0.0030488 k( 210) = ( 0.2916667 0.5000000 0.3535534), wk = 0.0030488 k( 211) = ( 0.3055556 0.5000000 0.3535534), wk = 0.0030488 k( 212) = ( 0.3194444 0.5000000 0.3535534), wk = 0.0030488 k( 213) = ( 0.3333333 0.5000000 0.3535534), wk = 0.0030488 k( 214) = ( 0.3472222 0.5000000 0.3535534), wk = 0.0030488 k( 215) = ( 0.3611111 0.5000000 0.3535534), wk = 0.0030488 k( 216) = ( 0.3750000 0.5000000 0.3535534), wk = 0.0030488 k( 217) = ( 0.3888889 0.5000000 0.3535534), wk = 0.0030488 k( 218) = ( 0.4027778 0.5000000 0.3535534), wk = 0.0030488 k( 219) = ( 0.4166667 0.5000000 0.3535534), wk = 0.0030488 k( 220) = ( 0.4305556 0.5000000 0.3535534), wk = 0.0030488 k( 221) = ( 0.4444444 0.5000000 0.3535534), wk = 0.0030488 k( 222) = ( 0.4583333 0.5000000 0.3535534), wk = 0.0030488 k( 223) = ( 0.4722222 0.5000000 0.3535534), wk = 0.0030488 k( 224) = ( 0.4861111 0.5000000 0.3535534), wk = 0.0030488 k( 225) = ( 0.5000000 0.5000000 0.3535534), wk = 0.0030488 k( 226) = ( 0.5000000 0.5000000 0.3535534), wk = 0.0030488 k( 227) = ( 0.4900000 0.4900000 0.3535534), wk = 0.0030488 k( 228) = ( 0.4800000 0.4800000 0.3535534), wk = 0.0030488 k( 229) = ( 0.4700000 0.4700000 0.3535534), wk = 0.0030488 k( 230) = ( 0.4600000 0.4600000 0.3535534), wk = 0.0030488 k( 231) = ( 0.4500000 0.4500000 0.3535534), wk = 0.0030488 k( 232) = ( 0.4400000 0.4400000 0.3535534), wk = 0.0030488 k( 233) = ( 0.4300000 0.4300000 0.3535534), wk = 0.0030488 k( 234) = ( 0.4200000 0.4200000 0.3535534), wk = 0.0030488 k( 235) = ( 0.4100000 0.4100000 0.3535534), wk = 0.0030488 k( 236) = ( 0.4000000 0.4000000 0.3535534), wk = 0.0030488 k( 237) = ( 0.3900000 0.3900000 0.3535534), wk = 0.0030488 k( 238) = ( 0.3800000 0.3800000 0.3535534), wk = 0.0030488 k( 239) = ( 0.3700000 0.3700000 0.3535534), wk = 0.0030488 k( 240) = ( 0.3600000 0.3600000 0.3535534), wk = 0.0030488 k( 241) = ( 0.3500000 0.3500000 0.3535534), wk = 0.0030488 k( 242) = ( 0.3400000 0.3400000 0.3535534), wk = 0.0030488 k( 243) = ( 0.3300000 0.3300000 0.3535534), wk = 0.0030488 k( 244) = ( 0.3200000 0.3200000 0.3535534), wk = 0.0030488 k( 245) = ( 0.3100000 0.3100000 0.3535534), wk = 0.0030488 k( 246) = ( 0.3000000 0.3000000 0.3535534), wk = 0.0030488 k( 247) = ( 0.2900000 0.2900000 0.3535534), wk = 0.0030488 k( 248) = ( 0.2800000 0.2800000 0.3535534), wk = 0.0030488 k( 249) = ( 0.2700000 0.2700000 0.3535534), wk = 0.0030488 k( 250) = ( 0.2600000 0.2600000 0.3535534), wk = 0.0030488 k( 251) = ( 0.2500000 0.2500000 0.3535534), wk = 0.0030488 k( 252) = ( 0.2400000 0.2400000 0.3535534), wk = 0.0030488 k( 253) = ( 0.2300000 0.2300000 0.3535534), wk = 0.0030488 k( 254) = ( 0.2200000 0.2200000 0.3535534), wk = 0.0030488 k( 255) = ( 0.2100000 0.2100000 0.3535534), wk = 0.0030488 k( 256) = ( 0.2000000 0.2000000 0.3535534), wk = 0.0030488 k( 257) = ( 0.1900000 0.1900000 0.3535534), wk = 0.0030488 k( 258) = ( 0.1800000 0.1800000 0.3535534), wk = 0.0030488 k( 259) = ( 0.1700000 0.1700000 0.3535534), wk = 0.0030488 k( 260) = ( 0.1600000 0.1600000 0.3535534), wk = 0.0030488 k( 261) = ( 0.1500000 0.1500000 0.3535534), wk = 0.0030488 k( 262) = ( 0.1400000 0.1400000 0.3535534), wk = 0.0030488 k( 263) = ( 0.1300000 0.1300000 0.3535534), wk = 0.0030488 k( 264) = ( 0.1200000 0.1200000 0.3535534), wk = 0.0030488 k( 265) = ( 0.1100000 0.1100000 0.3535534), wk = 0.0030488 k( 266) = ( 0.1000000 0.1000000 0.3535534), wk = 0.0030488 k( 267) = ( 0.0900000 0.0900000 0.3535534), wk = 0.0030488 k( 268) = ( 0.0800000 0.0800000 0.3535534), wk = 0.0030488 k( 269) = ( 0.0700000 0.0700000 0.3535534), wk = 0.0030488 k( 270) = ( 0.0600000 0.0600000 0.3535534), wk = 0.0030488 k( 271) = ( 0.0500000 0.0500000 0.3535534), wk = 0.0030488 k( 272) = ( 0.0400000 0.0400000 0.3535534), wk = 0.0030488 k( 273) = ( 0.0300000 0.0300000 0.3535534), wk = 0.0030488 k( 274) = ( 0.0200000 0.0200000 0.3535534), wk = 0.0030488 k( 275) = ( 0.0100000 0.0100000 0.3535534), wk = 0.0030488 k( 276) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0030488 k( 277) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030488 k( 278) = ( 0.0000000 0.5000000 0.0141421), wk = 0.0030488 k( 279) = ( 0.0000000 0.5000000 0.0282843), wk = 0.0030488 k( 280) = ( 0.0000000 0.5000000 0.0424264), wk = 0.0030488 k( 281) = ( 0.0000000 0.5000000 0.0565685), wk = 0.0030488 k( 282) = ( 0.0000000 0.5000000 0.0707107), wk = 0.0030488 k( 283) = ( 0.0000000 0.5000000 0.0848528), wk = 0.0030488 k( 284) = ( 0.0000000 0.5000000 0.0989949), wk = 0.0030488 k( 285) = ( 0.0000000 0.5000000 0.1131371), wk = 0.0030488 k( 286) = ( 0.0000000 0.5000000 0.1272792), wk = 0.0030488 k( 287) = ( 0.0000000 0.5000000 0.1414214), wk = 0.0030488 k( 288) = ( 0.0000000 0.5000000 0.1555635), wk = 0.0030488 k( 289) = ( 0.0000000 0.5000000 0.1697056), wk = 0.0030488 k( 290) = ( 0.0000000 0.5000000 0.1838478), wk = 0.0030488 k( 291) = ( 0.0000000 0.5000000 0.1979899), wk = 0.0030488 k( 292) = ( 0.0000000 0.5000000 0.2121320), wk = 0.0030488 k( 293) = ( 0.0000000 0.5000000 0.2262742), wk = 0.0030488 k( 294) = ( 0.0000000 0.5000000 0.2404163), wk = 0.0030488 k( 295) = ( 0.0000000 0.5000000 0.2545584), wk = 0.0030488 k( 296) = ( 0.0000000 0.5000000 0.2687006), wk = 0.0030488 k( 297) = ( 0.0000000 0.5000000 0.2828427), wk = 0.0030488 k( 298) = ( 0.0000000 0.5000000 0.2969848), wk = 0.0030488 k( 299) = ( 0.0000000 0.5000000 0.3111270), wk = 0.0030488 k( 300) = ( 0.0000000 0.5000000 0.3252691), wk = 0.0030488 k( 301) = ( 0.0000000 0.5000000 0.3394113), wk = 0.0030488 k( 302) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0030488 k( 303) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030488 k( 304) = ( 0.5000000 0.5000000 0.0141421), wk = 0.0030488 k( 305) = ( 0.5000000 0.5000000 0.0282843), wk = 0.0030488 k( 306) = ( 0.5000000 0.5000000 0.0424264), wk = 0.0030488 k( 307) = ( 0.5000000 0.5000000 0.0565685), wk = 0.0030488 k( 308) = ( 0.5000000 0.5000000 0.0707107), wk = 0.0030488 k( 309) = ( 0.5000000 0.5000000 0.0848528), wk = 0.0030488 k( 310) = ( 0.5000000 0.5000000 0.0989949), wk = 0.0030488 k( 311) = ( 0.5000000 0.5000000 0.1131371), wk = 0.0030488 k( 312) = ( 0.5000000 0.5000000 0.1272792), wk = 0.0030488 k( 313) = ( 0.5000000 0.5000000 0.1414214), wk = 0.0030488 k( 314) = ( 0.5000000 0.5000000 0.1555635), wk = 0.0030488 k( 315) = ( 0.5000000 0.5000000 0.1697056), wk = 0.0030488 k( 316) = ( 0.5000000 0.5000000 0.1838478), wk = 0.0030488 k( 317) = ( 0.5000000 0.5000000 0.1979899), wk = 0.0030488 k( 318) = ( 0.5000000 0.5000000 0.2121320), wk = 0.0030488 k( 319) = ( 0.5000000 0.5000000 0.2262742), wk = 0.0030488 k( 320) = ( 0.5000000 0.5000000 0.2404163), wk = 0.0030488 k( 321) = ( 0.5000000 0.5000000 0.2545584), wk = 0.0030488 k( 322) = ( 0.5000000 0.5000000 0.2687006), wk = 0.0030488 k( 323) = ( 0.5000000 0.5000000 0.2828427), wk = 0.0030488 k( 324) = ( 0.5000000 0.5000000 0.2969848), wk = 0.0030488 k( 325) = ( 0.5000000 0.5000000 0.3111270), wk = 0.0030488 k( 326) = ( 0.5000000 0.5000000 0.3252691), wk = 0.0030488 k( 327) = ( 0.5000000 0.5000000 0.3394113), wk = 0.0030488 k( 328) = ( 0.5000000 0.5000000 0.3535534), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0030488 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0030488 k( 4) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0030488 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0030488 k( 6) = ( 0.0000000 0.0694444 0.0000000), wk = 0.0030488 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0030488 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0030488 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0030488 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0030488 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0030488 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0030488 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0030488 k( 14) = ( 0.0000000 0.1805556 0.0000000), wk = 0.0030488 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0030488 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0030488 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0030488 k( 18) = ( 0.0000000 0.2361111 0.0000000), wk = 0.0030488 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0030488 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0030488 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0030488 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0030488 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0030488 k( 24) = ( 0.0000000 0.3194444 0.0000000), wk = 0.0030488 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0030488 k( 26) = ( 0.0000000 0.3472222 0.0000000), wk = 0.0030488 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0030488 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0030488 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0030488 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0030488 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0030488 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0030488 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0030488 k( 34) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0030488 k( 35) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0030488 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0030488 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030488 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030488 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0030488 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0030488 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0030488 k( 42) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0030488 k( 43) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0030488 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0030488 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0030488 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0030488 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0030488 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0030488 k( 49) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0030488 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0030488 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0030488 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0030488 k( 53) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0030488 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0030488 k( 55) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0030488 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0030488 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0030488 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0030488 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0030488 k( 60) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0030488 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0030488 k( 62) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0030488 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0030488 k( 64) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0030488 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0030488 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0030488 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0030488 k( 68) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0030488 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0030488 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0030488 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0030488 k( 72) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0030488 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0030488 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030488 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030488 k( 76) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0030488 k( 77) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0030488 k( 78) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0030488 k( 79) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0030488 k( 80) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0030488 k( 81) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0030488 k( 82) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0030488 k( 83) = ( 0.4200000 0.4200000 0.0000000), wk = 0.0030488 k( 84) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0030488 k( 85) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0030488 k( 86) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0030488 k( 87) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0030488 k( 88) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0030488 k( 89) = ( 0.3600000 0.3600000 0.0000000), wk = 0.0030488 k( 90) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0030488 k( 91) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0030488 k( 92) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0030488 k( 93) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0030488 k( 94) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0030488 k( 95) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0030488 k( 96) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0030488 k( 97) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0030488 k( 98) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0030488 k( 99) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0030488 k( 100) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030488 k( 101) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0030488 k( 102) = ( 0.2300000 0.2300000 0.0000000), wk = 0.0030488 k( 103) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0030488 k( 104) = ( 0.2100000 0.2100000 0.0000000), wk = 0.0030488 k( 105) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0030488 k( 106) = ( 0.1900000 0.1900000 0.0000000), wk = 0.0030488 k( 107) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0030488 k( 108) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0030488 k( 109) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0030488 k( 110) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0030488 k( 111) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0030488 k( 112) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0030488 k( 113) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0030488 k( 114) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0030488 k( 115) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0030488 k( 116) = ( 0.0900000 0.0900000 0.0000000), wk = 0.0030488 k( 117) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0030488 k( 118) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0030488 k( 119) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0030488 k( 120) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0030488 k( 121) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0030488 k( 122) = ( 0.0300000 0.0300000 0.0000000), wk = 0.0030488 k( 123) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0030488 k( 124) = ( 0.0100000 0.0100000 0.0000000), wk = 0.0030488 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 127) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0030488 k( 128) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0030488 k( 129) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0030488 k( 130) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0030488 k( 131) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0030488 k( 132) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0030488 k( 133) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0030488 k( 134) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0030488 k( 135) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0030488 k( 136) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0030488 k( 137) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0030488 k( 138) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0030488 k( 139) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0030488 k( 140) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0030488 k( 141) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0030488 k( 142) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0030488 k( 143) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0030488 k( 144) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0030488 k( 145) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0030488 k( 146) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0030488 k( 147) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0030488 k( 150) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0030488 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 153) = ( 0.0000000 0.0138889 0.5000000), wk = 0.0030488 k( 154) = ( 0.0000000 0.0277778 0.5000000), wk = 0.0030488 k( 155) = ( 0.0000000 0.0416667 0.5000000), wk = 0.0030488 k( 156) = ( 0.0000000 0.0555556 0.5000000), wk = 0.0030488 k( 157) = ( 0.0000000 0.0694444 0.5000000), wk = 0.0030488 k( 158) = ( 0.0000000 0.0833333 0.5000000), wk = 0.0030488 k( 159) = ( 0.0000000 0.0972222 0.5000000), wk = 0.0030488 k( 160) = ( 0.0000000 0.1111111 0.5000000), wk = 0.0030488 k( 161) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0030488 k( 162) = ( 0.0000000 0.1388889 0.5000000), wk = 0.0030488 k( 163) = ( 0.0000000 0.1527778 0.5000000), wk = 0.0030488 k( 164) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0030488 k( 165) = ( 0.0000000 0.1805556 0.5000000), wk = 0.0030488 k( 166) = ( 0.0000000 0.1944444 0.5000000), wk = 0.0030488 k( 167) = ( 0.0000000 0.2083333 0.5000000), wk = 0.0030488 k( 168) = ( 0.0000000 0.2222222 0.5000000), wk = 0.0030488 k( 169) = ( 0.0000000 0.2361111 0.5000000), wk = 0.0030488 k( 170) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0030488 k( 171) = ( 0.0000000 0.2638889 0.5000000), wk = 0.0030488 k( 172) = ( 0.0000000 0.2777778 0.5000000), wk = 0.0030488 k( 173) = ( 0.0000000 0.2916667 0.5000000), wk = 0.0030488 k( 174) = ( 0.0000000 0.3055556 0.5000000), wk = 0.0030488 k( 175) = ( 0.0000000 0.3194444 0.5000000), wk = 0.0030488 k( 176) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0030488 k( 177) = ( 0.0000000 0.3472222 0.5000000), wk = 0.0030488 k( 178) = ( 0.0000000 0.3611111 0.5000000), wk = 0.0030488 k( 179) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0030488 k( 180) = ( 0.0000000 0.3888889 0.5000000), wk = 0.0030488 k( 181) = ( 0.0000000 0.4027778 0.5000000), wk = 0.0030488 k( 182) = ( 0.0000000 0.4166667 0.5000000), wk = 0.0030488 k( 183) = ( 0.0000000 0.4305556 0.5000000), wk = 0.0030488 k( 184) = ( 0.0000000 0.4444444 0.5000000), wk = 0.0030488 k( 185) = ( 0.0000000 0.4583333 0.5000000), wk = 0.0030488 k( 186) = ( 0.0000000 0.4722222 0.5000000), wk = 0.0030488 k( 187) = ( 0.0000000 0.4861111 0.5000000), wk = 0.0030488 k( 188) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030488 k( 189) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030488 k( 190) = ( 0.0138889 0.5000000 0.5000000), wk = 0.0030488 k( 191) = ( 0.0277778 0.5000000 0.5000000), wk = 0.0030488 k( 192) = ( 0.0416667 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.0694444 0.5000000 0.5000000), wk = 0.0030488 k( 195) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0030488 k( 196) = ( 0.0972222 0.5000000 0.5000000), wk = 0.0030488 k( 197) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0030488 k( 198) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0030488 k( 199) = ( 0.1388889 0.5000000 0.5000000), wk = 0.0030488 k( 200) = ( 0.1527778 0.5000000 0.5000000), wk = 0.0030488 k( 201) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0030488 k( 202) = ( 0.1805556 0.5000000 0.5000000), wk = 0.0030488 k( 203) = ( 0.1944444 0.5000000 0.5000000), wk = 0.0030488 k( 204) = ( 0.2083333 0.5000000 0.5000000), wk = 0.0030488 k( 205) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0030488 k( 206) = ( 0.2361111 0.5000000 0.5000000), wk = 0.0030488 k( 207) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0030488 k( 208) = ( 0.2638889 0.5000000 0.5000000), wk = 0.0030488 k( 209) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0030488 k( 210) = ( 0.2916667 0.5000000 0.5000000), wk = 0.0030488 k( 211) = ( 0.3055556 0.5000000 0.5000000), wk = 0.0030488 k( 212) = ( 0.3194444 0.5000000 0.5000000), wk = 0.0030488 k( 213) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0030488 k( 214) = ( 0.3472222 0.5000000 0.5000000), wk = 0.0030488 k( 215) = ( 0.3611111 0.5000000 0.5000000), wk = 0.0030488 k( 216) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0030488 k( 217) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0030488 k( 218) = ( 0.4027778 0.5000000 0.5000000), wk = 0.0030488 k( 219) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0030488 k( 220) = ( 0.4305556 0.5000000 0.5000000), wk = 0.0030488 k( 221) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0030488 k( 222) = ( 0.4583333 0.5000000 0.5000000), wk = 0.0030488 k( 223) = ( 0.4722222 0.5000000 0.5000000), wk = 0.0030488 k( 224) = ( 0.4861111 0.5000000 0.5000000), wk = 0.0030488 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 227) = ( 0.4900000 0.4900000 0.5000000), wk = 0.0030488 k( 228) = ( 0.4800000 0.4800000 0.5000000), wk = 0.0030488 k( 229) = ( 0.4700000 0.4700000 0.5000000), wk = 0.0030488 k( 230) = ( 0.4600000 0.4600000 0.5000000), wk = 0.0030488 k( 231) = ( 0.4500000 0.4500000 0.5000000), wk = 0.0030488 k( 232) = ( 0.4400000 0.4400000 0.5000000), wk = 0.0030488 k( 233) = ( 0.4300000 0.4300000 0.5000000), wk = 0.0030488 k( 234) = ( 0.4200000 0.4200000 0.5000000), wk = 0.0030488 k( 235) = ( 0.4100000 0.4100000 0.5000000), wk = 0.0030488 k( 236) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0030488 k( 237) = ( 0.3900000 0.3900000 0.5000000), wk = 0.0030488 k( 238) = ( 0.3800000 0.3800000 0.5000000), wk = 0.0030488 k( 239) = ( 0.3700000 0.3700000 0.5000000), wk = 0.0030488 k( 240) = ( 0.3600000 0.3600000 0.5000000), wk = 0.0030488 k( 241) = ( 0.3500000 0.3500000 0.5000000), wk = 0.0030488 k( 242) = ( 0.3400000 0.3400000 0.5000000), wk = 0.0030488 k( 243) = ( 0.3300000 0.3300000 0.5000000), wk = 0.0030488 k( 244) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0030488 k( 245) = ( 0.3100000 0.3100000 0.5000000), wk = 0.0030488 k( 246) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0030488 k( 247) = ( 0.2900000 0.2900000 0.5000000), wk = 0.0030488 k( 248) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0030488 k( 249) = ( 0.2700000 0.2700000 0.5000000), wk = 0.0030488 k( 250) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0030488 k( 251) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0030488 k( 252) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0030488 k( 253) = ( 0.2300000 0.2300000 0.5000000), wk = 0.0030488 k( 254) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0030488 k( 255) = ( 0.2100000 0.2100000 0.5000000), wk = 0.0030488 k( 256) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0030488 k( 257) = ( 0.1900000 0.1900000 0.5000000), wk = 0.0030488 k( 258) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0030488 k( 259) = ( 0.1700000 0.1700000 0.5000000), wk = 0.0030488 k( 260) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0030488 k( 261) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0030488 k( 262) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0030488 k( 263) = ( 0.1300000 0.1300000 0.5000000), wk = 0.0030488 k( 264) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0030488 k( 265) = ( 0.1100000 0.1100000 0.5000000), wk = 0.0030488 k( 266) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0030488 k( 267) = ( 0.0900000 0.0900000 0.5000000), wk = 0.0030488 k( 268) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0030488 k( 269) = ( 0.0700000 0.0700000 0.5000000), wk = 0.0030488 k( 270) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0030488 k( 271) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0030488 k( 272) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0030488 k( 273) = ( 0.0300000 0.0300000 0.5000000), wk = 0.0030488 k( 274) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0030488 k( 275) = ( 0.0100000 0.0100000 0.5000000), wk = 0.0030488 k( 276) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 277) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030488 k( 278) = ( 0.0000000 0.5000000 0.0200000), wk = 0.0030488 k( 279) = ( 0.0000000 0.5000000 0.0400000), wk = 0.0030488 k( 280) = ( 0.0000000 0.5000000 0.0600000), wk = 0.0030488 k( 281) = ( 0.0000000 0.5000000 0.0800000), wk = 0.0030488 k( 282) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0030488 k( 283) = ( 0.0000000 0.5000000 0.1200000), wk = 0.0030488 k( 284) = ( 0.0000000 0.5000000 0.1400000), wk = 0.0030488 k( 285) = ( 0.0000000 0.5000000 0.1600000), wk = 0.0030488 k( 286) = ( 0.0000000 0.5000000 0.1800000), wk = 0.0030488 k( 287) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0030488 k( 288) = ( 0.0000000 0.5000000 0.2200000), wk = 0.0030488 k( 289) = ( 0.0000000 0.5000000 0.2400000), wk = 0.0030488 k( 290) = ( 0.0000000 0.5000000 0.2600000), wk = 0.0030488 k( 291) = ( 0.0000000 0.5000000 0.2800000), wk = 0.0030488 k( 292) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0030488 k( 293) = ( 0.0000000 0.5000000 0.3200000), wk = 0.0030488 k( 294) = ( 0.0000000 0.5000000 0.3400000), wk = 0.0030488 k( 295) = ( 0.0000000 0.5000000 0.3600000), wk = 0.0030488 k( 296) = ( 0.0000000 0.5000000 0.3800000), wk = 0.0030488 k( 297) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0030488 k( 298) = ( 0.0000000 0.5000000 0.4200000), wk = 0.0030488 k( 299) = ( 0.0000000 0.5000000 0.4400000), wk = 0.0030488 k( 300) = ( 0.0000000 0.5000000 0.4600000), wk = 0.0030488 k( 301) = ( 0.0000000 0.5000000 0.4800000), wk = 0.0030488 k( 302) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030488 k( 303) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030488 k( 304) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0030488 k( 305) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0030488 k( 306) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0030488 k( 307) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0030488 k( 308) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0030488 k( 309) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0030488 k( 310) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0030488 k( 311) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0030488 k( 312) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0030488 k( 313) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0030488 k( 314) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0030488 k( 315) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0030488 k( 316) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0030488 k( 317) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0030488 k( 318) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0030488 k( 319) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0030488 k( 320) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0030488 k( 321) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0030488 k( 322) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0030488 k( 323) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0030488 k( 324) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0030488 k( 325) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0030488 k( 326) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0030488 k( 327) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0030488 k( 328) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 Dense grid: 81691 G-vectors FFT dimensions: ( 50, 50, 72) Smooth grid: 35659 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 256, 20) NL pseudopotentials 0.09 Mb ( 128, 48) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.02 Mb ( 2266) G-vector shells 0.00 Mb ( 653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 256, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./NCl.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.6 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.2 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.9 secs Computing kpt #: 16 total cpu time spent up to now is 5.1 secs Computing kpt #: 17 total cpu time spent up to now is 5.3 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.8 secs Computing kpt #: 20 total cpu time spent up to now is 6.0 secs Computing kpt #: 21 total cpu time spent up to now is 6.3 secs Computing kpt #: 22 total cpu time spent up to now is 6.5 secs Computing kpt #: 23 total cpu time spent up to now is 6.7 secs Computing kpt #: 24 total cpu time spent up to now is 7.0 secs Computing kpt #: 25 total cpu time spent up to now is 7.2 secs Computing kpt #: 26 total cpu time spent up to now is 7.4 secs Computing kpt #: 27 total cpu time spent up to now is 7.6 secs Computing kpt #: 28 total cpu time spent up to now is 7.8 secs Computing kpt #: 29 total cpu time spent up to now is 8.0 secs Computing kpt #: 30 total cpu time spent up to now is 8.2 secs Computing kpt #: 31 total cpu time spent up to now is 8.3 secs Computing kpt #: 32 total cpu time spent up to now is 8.5 secs Computing kpt #: 33 total cpu time spent up to now is 8.6 secs Computing kpt #: 34 total cpu time spent up to now is 8.8 secs Computing kpt #: 35 total cpu time spent up to now is 9.0 secs Computing kpt #: 36 total cpu time spent up to now is 9.4 secs Computing kpt #: 37 total cpu time spent up to now is 9.6 secs Computing kpt #: 38 total cpu time spent up to now is 9.8 secs Computing kpt #: 39 total cpu time spent up to now is 10.0 secs Computing kpt #: 40 total cpu time spent up to now is 10.1 secs Computing kpt #: 41 total cpu time spent up to now is 10.3 secs Computing kpt #: 42 total cpu time spent up to now is 10.5 secs Computing kpt #: 43 total cpu time spent up to now is 10.7 secs Computing kpt #: 44 total cpu time spent up to now is 10.9 secs Computing kpt #: 45 total cpu time spent up to now is 11.0 secs Computing kpt #: 46 total cpu time spent up to now is 11.2 secs Computing kpt #: 47 total cpu time spent up to now is 11.4 secs Computing kpt #: 48 total cpu time spent up to now is 11.6 secs Computing kpt #: 49 total cpu time spent up to now is 11.8 secs Computing kpt #: 50 total cpu time spent up to now is 12.0 secs Computing kpt #: 51 total cpu time spent up to now is 12.1 secs Computing kpt #: 52 total cpu time spent up to now is 12.3 secs Computing kpt #: 53 total cpu time spent up to now is 12.5 secs Computing kpt #: 54 total cpu time spent up to now is 12.7 secs Computing kpt #: 55 total cpu time spent up to now is 12.9 secs Computing kpt #: 56 total cpu time spent up to now is 13.1 secs Computing kpt #: 57 total cpu time spent up to now is 13.3 secs Computing kpt #: 58 total cpu time spent up to now is 13.5 secs Computing kpt #: 59 total cpu time spent up to now is 13.6 secs Computing kpt #: 60 total cpu time spent up to now is 13.8 secs Computing kpt #: 61 total cpu time spent up to now is 14.0 secs Computing kpt #: 62 total cpu time spent up to now is 14.2 secs Computing kpt #: 63 total cpu time spent up to now is 14.4 secs Computing kpt #: 64 total cpu time spent up to now is 14.5 secs Computing kpt #: 65 total cpu time spent up to now is 14.7 secs Computing kpt #: 66 total cpu time spent up to now is 14.9 secs Computing kpt #: 67 total cpu time spent up to now is 15.1 secs Computing kpt #: 68 total cpu time spent up to now is 15.3 secs Computing kpt #: 69 total cpu time spent up to now is 15.5 secs Computing kpt #: 70 total cpu time spent up to now is 15.7 secs Computing kpt #: 71 total cpu time spent up to now is 15.9 secs Computing kpt #: 72 total cpu time spent up to now is 16.1 secs Computing kpt #: 73 total cpu time spent up to now is 16.4 secs Computing kpt #: 74 total cpu time spent up to now is 16.6 secs Computing kpt #: 75 total cpu time spent up to now is 16.9 secs Computing kpt #: 76 total cpu time spent up to now is 17.1 secs Computing kpt #: 77 total cpu time spent up to now is 17.4 secs Computing kpt #: 78 total cpu time spent up to now is 17.6 secs Computing kpt #: 79 total cpu time spent up to now is 17.8 secs Computing kpt #: 80 total cpu time spent up to now is 18.0 secs Computing kpt #: 81 total cpu time spent up to now is 18.3 secs Computing kpt #: 82 total cpu time spent up to now is 18.5 secs Computing kpt #: 83 total cpu time spent up to now is 18.7 secs Computing kpt #: 84 total cpu time spent up to now is 18.9 secs Computing kpt #: 85 total cpu time spent up to now is 19.1 secs Computing kpt #: 86 total cpu time spent up to now is 19.4 secs Computing kpt #: 87 total cpu time spent up to now is 19.6 secs Computing kpt #: 88 total cpu time spent up to now is 19.9 secs Computing kpt #: 89 total cpu time spent up to now is 20.1 secs Computing kpt #: 90 total cpu time spent up to now is 20.4 secs Computing kpt #: 91 total cpu time spent up to now is 20.6 secs Computing kpt #: 92 total cpu time spent up to now is 20.9 secs Computing kpt #: 93 total cpu time spent up to now is 21.1 secs Computing kpt #: 94 total cpu time spent up to now is 21.4 secs Computing kpt #: 95 total cpu time spent up to now is 21.6 secs Computing kpt #: 96 total cpu time spent up to now is 21.8 secs Computing kpt #: 97 total cpu time spent up to now is 22.1 secs Computing kpt #: 98 total cpu time spent up to now is 22.3 secs Computing kpt #: 99 total cpu time spent up to now is 22.5 secs Computing kpt #: 100 total cpu time spent up to now is 22.8 secs Computing kpt #: 101 total cpu time spent up to now is 23.0 secs Computing kpt #: 102 total cpu time spent up to now is 23.2 secs Computing kpt #: 103 total cpu time spent up to now is 23.5 secs Computing kpt #: 104 total cpu time spent up to now is 23.8 secs Computing kpt #: 105 total cpu time spent up to now is 24.0 secs Computing kpt #: 106 total cpu time spent up to now is 24.3 secs Computing kpt #: 107 total cpu time spent up to now is 24.5 secs Computing kpt #: 108 total cpu time spent up to now is 24.7 secs Computing kpt #: 109 total cpu time spent up to now is 25.0 secs Computing kpt #: 110 total cpu time spent up to now is 25.2 secs Computing kpt #: 111 total cpu time spent up to now is 25.5 secs Computing kpt #: 112 total cpu time spent up to now is 25.7 secs Computing kpt #: 113 total cpu time spent up to now is 25.9 secs Computing kpt #: 114 total cpu time spent up to now is 26.1 secs Computing kpt #: 115 total cpu time spent up to now is 26.3 secs Computing kpt #: 116 total cpu time spent up to now is 26.5 secs Computing kpt #: 117 total cpu time spent up to now is 26.7 secs Computing kpt #: 118 total cpu time spent up to now is 26.9 secs Computing kpt #: 119 total cpu time spent up to now is 27.1 secs Computing kpt #: 120 total cpu time spent up to now is 27.3 secs Computing kpt #: 121 total cpu time spent up to now is 27.5 secs Computing kpt #: 122 total cpu time spent up to now is 27.7 secs Computing kpt #: 123 total cpu time spent up to now is 27.9 secs Computing kpt #: 124 total cpu time spent up to now is 28.1 secs Computing kpt #: 125 total cpu time spent up to now is 28.3 secs Computing kpt #: 126 total cpu time spent up to now is 28.5 secs Computing kpt #: 127 total cpu time spent up to now is 28.7 secs Computing kpt #: 128 total cpu time spent up to now is 28.9 secs Computing kpt #: 129 total cpu time spent up to now is 29.1 secs Computing kpt #: 130 total cpu time spent up to now is 29.3 secs Computing kpt #: 131 total cpu time spent up to now is 29.5 secs Computing kpt #: 132 total cpu time spent up to now is 29.7 secs Computing kpt #: 133 total cpu time spent up to now is 29.9 secs Computing kpt #: 134 total cpu time spent up to now is 30.1 secs Computing kpt #: 135 total cpu time spent up to now is 30.3 secs Computing kpt #: 136 total cpu time spent up to now is 30.5 secs Computing kpt #: 137 total cpu time spent up to now is 30.7 secs Computing kpt #: 138 total cpu time spent up to now is 30.8 secs Computing kpt #: 139 total cpu time spent up to now is 31.0 secs Computing kpt #: 140 total cpu time spent up to now is 31.2 secs Computing kpt #: 141 total cpu time spent up to now is 31.4 secs Computing kpt #: 142 total cpu time spent up to now is 31.6 secs Computing kpt #: 143 total cpu time spent up to now is 31.8 secs Computing kpt #: 144 total cpu time spent up to now is 31.9 secs Computing kpt #: 145 total cpu time spent up to now is 32.1 secs Computing kpt #: 146 total cpu time spent up to now is 32.3 secs Computing kpt #: 147 total cpu time spent up to now is 32.5 secs Computing kpt #: 148 total cpu time spent up to now is 32.6 secs Computing kpt #: 149 total cpu time spent up to now is 32.8 secs Computing kpt #: 150 total cpu time spent up to now is 33.0 secs Computing kpt #: 151 total cpu time spent up to now is 33.2 secs Computing kpt #: 152 total cpu time spent up to now is 33.4 secs Computing kpt #: 153 total cpu time spent up to now is 33.6 secs Computing kpt #: 154 total cpu time spent up to now is 33.7 secs Computing kpt #: 155 total cpu time spent up to now is 33.9 secs Computing kpt #: 156 total cpu time spent up to now is 34.1 secs Computing kpt #: 157 total cpu time spent up to now is 34.2 secs Computing kpt #: 158 total cpu time spent up to now is 34.4 secs Computing kpt #: 159 total cpu time spent up to now is 34.6 secs Computing kpt #: 160 total cpu time spent up to now is 34.8 secs Computing kpt #: 161 total cpu time spent up to now is 34.9 secs Computing kpt #: 162 total cpu time spent up to now is 35.1 secs Computing kpt #: 163 total cpu time spent up to now is 35.3 secs Computing kpt #: 164 total cpu time spent up to now is 35.5 secs Computing kpt #: 165 total cpu time spent up to now is 35.7 secs Computing kpt #: 166 total cpu time spent up to now is 35.9 secs Computing kpt #: 167 total cpu time spent up to now is 36.0 secs Computing kpt #: 168 total cpu time spent up to now is 36.2 secs Computing kpt #: 169 total cpu time spent up to now is 36.4 secs Computing kpt #: 170 total cpu time spent up to now is 36.6 secs Computing kpt #: 171 total cpu time spent up to now is 36.8 secs Computing kpt #: 172 total cpu time spent up to now is 37.0 secs Computing kpt #: 173 total cpu time spent up to now is 37.1 secs Computing kpt #: 174 total cpu time spent up to now is 37.3 secs Computing kpt #: 175 total cpu time spent up to now is 37.5 secs Computing kpt #: 176 total cpu time spent up to now is 37.7 secs Computing kpt #: 177 total cpu time spent up to now is 37.9 secs Computing kpt #: 178 total cpu time spent up to now is 38.1 secs Computing kpt #: 179 total cpu time spent up to now is 38.3 secs Computing kpt #: 180 total cpu time spent up to now is 38.6 secs Computing kpt #: 181 total cpu time spent up to now is 38.8 secs Computing kpt #: 182 total cpu time spent up to now is 39.0 secs Computing kpt #: 183 total cpu time spent up to now is 39.3 secs Computing kpt #: 184 total cpu time spent up to now is 39.5 secs Computing kpt #: 185 total cpu time spent up to now is 39.6 secs Computing kpt #: 186 total cpu time spent up to now is 39.8 secs Computing kpt #: 187 total cpu time spent up to now is 40.0 secs Computing kpt #: 188 total cpu time spent up to now is 40.2 secs Computing kpt #: 189 total cpu time spent up to now is 40.4 secs Computing kpt #: 190 total cpu time spent up to now is 40.6 secs Computing kpt #: 191 total cpu time spent up to now is 40.8 secs Computing kpt #: 192 total cpu time spent up to now is 41.0 secs Computing kpt #: 193 total cpu time spent up to now is 41.1 secs Computing kpt #: 194 total cpu time spent up to now is 41.3 secs Computing kpt #: 195 total cpu time spent up to now is 41.5 secs Computing kpt #: 196 total cpu time spent up to now is 41.7 secs Computing kpt #: 197 total cpu time spent up to now is 41.9 secs Computing kpt #: 198 total cpu time spent up to now is 42.1 secs Computing kpt #: 199 total cpu time spent up to now is 42.3 secs Computing kpt #: 200 total cpu time spent up to now is 42.5 secs Computing kpt #: 201 total cpu time spent up to now is 42.7 secs Computing kpt #: 202 total cpu time spent up to now is 42.9 secs Computing kpt #: 203 total cpu time spent up to now is 43.1 secs Computing kpt #: 204 total cpu time spent up to now is 43.4 secs Computing kpt #: 205 total cpu time spent up to now is 43.6 secs Computing kpt #: 206 total cpu time spent up to now is 43.8 secs Computing kpt #: 207 total cpu time spent up to now is 44.0 secs Computing kpt #: 208 total cpu time spent up to now is 44.2 secs Computing kpt #: 209 total cpu time spent up to now is 44.4 secs Computing kpt #: 210 total cpu time spent up to now is 44.6 secs Computing kpt #: 211 total cpu time spent up to now is 44.8 secs Computing kpt #: 212 total cpu time spent up to now is 45.1 secs Computing kpt #: 213 total cpu time spent up to now is 45.3 secs Computing kpt #: 214 total cpu time spent up to now is 45.5 secs Computing kpt #: 215 total cpu time spent up to now is 45.7 secs Computing kpt #: 216 total cpu time spent up to now is 46.0 secs Computing kpt #: 217 total cpu time spent up to now is 46.2 secs Computing kpt #: 218 total cpu time spent up to now is 46.5 secs Computing kpt #: 219 total cpu time spent up to now is 46.7 secs Computing kpt #: 220 total cpu time spent up to now is 47.0 secs Computing kpt #: 221 total cpu time spent up to now is 47.2 secs Computing kpt #: 222 total cpu time spent up to now is 47.5 secs Computing kpt #: 223 total cpu time spent up to now is 47.8 secs Computing kpt #: 224 total cpu time spent up to now is 48.1 secs Computing kpt #: 225 total cpu time spent up to now is 48.4 secs Computing kpt #: 226 total cpu time spent up to now is 48.6 secs Computing kpt #: 227 total cpu time spent up to now is 48.9 secs Computing kpt #: 228 total cpu time spent up to now is 49.2 secs Computing kpt #: 229 total cpu time spent up to now is 49.5 secs Computing kpt #: 230 total cpu time spent up to now is 49.9 secs Computing kpt #: 231 total cpu time spent up to now is 50.2 secs Computing kpt #: 232 total cpu time spent up to now is 50.5 secs Computing kpt #: 233 total cpu time spent up to now is 50.8 secs Computing kpt #: 234 total cpu time spent up to now is 51.2 secs Computing kpt #: 235 total cpu time spent up to now is 51.5 secs Computing kpt #: 236 total cpu time spent up to now is 51.8 secs Computing kpt #: 237 total cpu time spent up to now is 52.2 secs Computing kpt #: 238 total cpu time spent up to now is 52.5 secs Computing kpt #: 239 total cpu time spent up to now is 52.8 secs Computing kpt #: 240 total cpu time spent up to now is 53.1 secs Computing kpt #: 241 total cpu time spent up to now is 53.3 secs Computing kpt #: 242 total cpu time spent up to now is 53.6 secs Computing kpt #: 243 total cpu time spent up to now is 53.8 secs Computing kpt #: 244 total cpu time spent up to now is 54.1 secs Computing kpt #: 245 total cpu time spent up to now is 54.3 secs Computing kpt #: 246 total cpu time spent up to now is 54.5 secs Computing kpt #: 247 total cpu time spent up to now is 54.7 secs Computing kpt #: 248 total cpu time spent up to now is 54.9 secs Computing kpt #: 249 total cpu time spent up to now is 55.1 secs Computing kpt #: 250 total cpu time spent up to now is 55.3 secs Computing kpt #: 251 total cpu time spent up to now is 55.4 secs Computing kpt #: 252 total cpu time spent up to now is 55.6 secs Computing kpt #: 253 total cpu time spent up to now is 55.8 secs Computing kpt #: 254 total cpu time spent up to now is 56.0 secs Computing kpt #: 255 total cpu time spent up to now is 56.2 secs Computing kpt #: 256 total cpu time spent up to now is 56.4 secs Computing kpt #: 257 total cpu time spent up to now is 56.6 secs Computing kpt #: 258 total cpu time spent up to now is 56.7 secs Computing kpt #: 259 total cpu time spent up to now is 56.9 secs Computing kpt #: 260 total cpu time spent up to now is 57.1 secs Computing kpt #: 261 total cpu time spent up to now is 57.3 secs Computing kpt #: 262 total cpu time spent up to now is 57.4 secs Computing kpt #: 263 total cpu time spent up to now is 57.6 secs Computing kpt #: 264 total cpu time spent up to now is 57.8 secs Computing kpt #: 265 total cpu time spent up to now is 58.0 secs Computing kpt #: 266 total cpu time spent up to now is 58.2 secs Computing kpt #: 267 total cpu time spent up to now is 58.3 secs Computing kpt #: 268 total cpu time spent up to now is 58.5 secs Computing kpt #: 269 total cpu time spent up to now is 58.7 secs Computing kpt #: 270 total cpu time spent up to now is 58.9 secs Computing kpt #: 271 total cpu time spent up to now is 59.0 secs Computing kpt #: 272 total cpu time spent up to now is 59.2 secs Computing kpt #: 273 total cpu time spent up to now is 59.4 secs Computing kpt #: 274 total cpu time spent up to now is 59.6 secs Computing kpt #: 275 total cpu time spent up to now is 59.7 secs Computing kpt #: 276 total cpu time spent up to now is 59.9 secs Computing kpt #: 277 total cpu time spent up to now is 60.1 secs Computing kpt #: 278 total cpu time spent up to now is 60.3 secs Computing kpt #: 279 total cpu time spent up to now is 60.5 secs Computing kpt #: 280 total cpu time spent up to now is 60.6 secs Computing kpt #: 281 total cpu time spent up to now is 60.8 secs Computing kpt #: 282 total cpu time spent up to now is 61.0 secs Computing kpt #: 283 total cpu time spent up to now is 61.2 secs Computing kpt #: 284 total cpu time spent up to now is 61.4 secs Computing kpt #: 285 total cpu time spent up to now is 61.6 secs Computing kpt #: 286 total cpu time spent up to now is 61.8 secs Computing kpt #: 287 total cpu time spent up to now is 61.9 secs Computing kpt #: 288 total cpu time spent up to now is 62.1 secs Computing kpt #: 289 total cpu time spent up to now is 62.3 secs Computing kpt #: 290 total cpu time spent up to now is 62.5 secs Computing kpt #: 291 total cpu time spent up to now is 62.7 secs Computing kpt #: 292 total cpu time spent up to now is 62.9 secs Computing kpt #: 293 total cpu time spent up to now is 63.1 secs Computing kpt #: 294 total cpu time spent up to now is 63.3 secs Computing kpt #: 295 total cpu time spent up to now is 63.5 secs Computing kpt #: 296 total cpu time spent up to now is 63.7 secs Computing kpt #: 297 total cpu time spent up to now is 63.9 secs Computing kpt #: 298 total cpu time spent up to now is 64.0 secs Computing kpt #: 299 total cpu time spent up to now is 64.2 secs Computing kpt #: 300 total cpu time spent up to now is 64.4 secs Computing kpt #: 301 total cpu time spent up to now is 64.6 secs Computing kpt #: 302 total cpu time spent up to now is 64.8 secs Computing kpt #: 303 total cpu time spent up to now is 65.0 secs Computing kpt #: 304 total cpu time spent up to now is 65.3 secs Computing kpt #: 305 total cpu time spent up to now is 65.5 secs Computing kpt #: 306 total cpu time spent up to now is 65.8 secs Computing kpt #: 307 total cpu time spent up to now is 66.1 secs Computing kpt #: 308 total cpu time spent up to now is 66.3 secs Computing kpt #: 309 total cpu time spent up to now is 66.6 secs Computing kpt #: 310 total cpu time spent up to now is 66.9 secs Computing kpt #: 311 total cpu time spent up to now is 67.2 secs Computing kpt #: 312 total cpu time spent up to now is 67.5 secs Computing kpt #: 313 total cpu time spent up to now is 67.8 secs Computing kpt #: 314 total cpu time spent up to now is 68.0 secs Computing kpt #: 315 total cpu time spent up to now is 68.3 secs Computing kpt #: 316 total cpu time spent up to now is 68.7 secs Computing kpt #: 317 total cpu time spent up to now is 68.9 secs Computing kpt #: 318 total cpu time spent up to now is 69.3 secs Computing kpt #: 319 total cpu time spent up to now is 69.6 secs Computing kpt #: 320 total cpu time spent up to now is 69.9 secs Computing kpt #: 321 total cpu time spent up to now is 70.1 secs Computing kpt #: 322 total cpu time spent up to now is 70.4 secs Computing kpt #: 323 total cpu time spent up to now is 70.7 secs Computing kpt #: 324 total cpu time spent up to now is 71.0 secs Computing kpt #: 325 total cpu time spent up to now is 71.2 secs Computing kpt #: 326 total cpu time spent up to now is 71.5 secs Computing kpt #: 327 total cpu time spent up to now is 71.8 secs Computing kpt #: 328 total cpu time spent up to now is 72.1 secs ethr = 8.33E-08, avg # of iterations = 19.0 total cpu time spent up to now is 72.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4461 PWs) bands (ev): -17.8837 -17.8837 -16.8030 -16.8030 -5.8701 -5.8701 -5.7833 -5.7833 -5.7241 -5.7241 -5.2277 -5.2277 -5.0285 -5.0285 -4.9972 -4.9972 1.2710 1.2710 4.5472 4.5472 k = 0.0000 0.0139-0.0000 ( 4449 PWs) bands (ev): -17.8836 -17.8836 -16.8030 -16.8030 -5.8730 -5.8677 -5.7837 -5.7836 -5.7272 -5.7207 -5.2277 -5.2271 -5.0292 -5.0284 -4.9975 -4.9975 1.2729 1.2730 4.5482 4.5484 k = 0.0000 0.0278-0.0000 ( 4455 PWs) bands (ev): -17.8834 -17.8834 -16.8031 -16.8031 -5.8765 -5.8657 -5.7853 -5.7844 -5.7299 -5.7174 -5.2270 -5.2259 -5.0304 -5.0289 -4.9985 -4.9985 1.2788 1.2789 4.5513 4.5517 k = 0.0000 0.0417-0.0000 ( 4439 PWs) bands (ev): -17.8829 -17.8829 -16.8032 -16.8032 -5.8806 -5.8643 -5.7881 -5.7852 -5.7318 -5.7145 -5.2258 -5.2241 -5.0322 -5.0300 -5.0000 -5.0000 1.2885 1.2887 4.5566 4.5573 k = 0.0000 0.0556-0.0000 ( 4443 PWs) bands (ev): -17.8823 -17.8823 -16.8034 -16.8034 -5.8856 -5.8634 -5.7921 -5.7859 -5.7331 -5.7121 -5.2239 -5.2217 -5.0345 -5.0316 -5.0022 -5.0021 1.3022 1.3024 4.5640 4.5648 k = 0.0000 0.0694-0.0000 ( 4433 PWs) bands (ev): -17.8816 -17.8816 -16.8037 -16.8037 -5.8914 -5.8634 -5.7968 -5.7860 -5.7338 -5.7103 -5.2215 -5.2188 -5.0373 -5.0337 -5.0049 -5.0048 1.3196 1.3199 4.5734 4.5744 k = 0.0000 0.0833-0.0000 ( 4429 PWs) bands (ev): -17.8806 -17.8806 -16.8040 -16.8040 -5.8980 -5.8645 -5.8016 -5.7855 -5.7341 -5.7093 -5.2187 -5.2155 -5.0405 -5.0363 -5.0082 -5.0080 1.3408 1.3411 4.5845 4.5858 k = 0.0000 0.0972-0.0000 ( 4424 PWs) bands (ev): -17.8796 -17.8796 -16.8043 -16.8043 -5.9056 -5.8671 -5.8060 -5.7843 -5.7342 -5.7092 -5.2153 -5.2117 -5.0442 -5.0394 -5.0119 -5.0117 1.3657 1.3661 4.5974 4.5988 k = 0.0000 0.1111-0.0000 ( 4416 PWs) bands (ev): -17.8784 -17.8784 -16.8047 -16.8047 -5.9139 -5.8716 -5.8095 -5.7823 -5.7341 -5.7099 -5.2116 -5.2076 -5.0481 -5.0429 -5.0161 -5.0159 1.3943 1.3947 4.6118 4.6134 k = 0.0000 0.1250-0.0000 ( 4422 PWs) bands (ev): -17.8770 -17.8770 -16.8052 -16.8052 -5.9230 -5.8780 -5.8119 -5.7795 -5.7339 -5.7114 -5.2077 -5.2032 -5.0524 -5.0468 -5.0206 -5.0204 1.4264 1.4269 4.6274 4.6293 k = 0.0000 0.1389-0.0000 ( 4412 PWs) bands (ev): -17.8755 -17.8755 -16.8056 -16.8056 -5.9326 -5.8862 -5.8133 -5.7761 -5.7335 -5.7138 -5.2034 -5.1986 -5.0568 -5.0510 -5.0255 -5.0253 1.4620 1.4625 4.6441 4.6462 k = 0.0000 0.1528-0.0000 ( 4416 PWs) bands (ev): -17.8739 -17.8739 -16.8062 -16.8062 -5.9427 -5.8957 -5.8143 -5.7722 -5.7328 -5.7170 -5.1991 -5.1939 -5.0613 -5.0555 -5.0306 -5.0306 1.5009 1.5015 4.6616 4.6638 k = 0.0000 0.1667-0.0000 ( 4424 PWs) bands (ev): -17.8722 -17.8722 -16.8067 -16.8067 -5.9532 -5.9063 -5.8152 -5.7678 -5.7317 -5.7207 -5.1947 -5.1891 -5.0659 -5.0603 -5.0361 -5.0360 1.5432 1.5438 4.6793 4.6818 k = 0.0000 0.1806-0.0000 ( 4426 PWs) bands (ev): -17.8705 -17.8705 -16.8073 -16.8073 -5.9640 -5.9175 -5.8165 -5.7635 -5.7299 -5.7248 -5.1902 -5.1842 -5.0705 -5.0654 -5.0417 -5.0413 1.5887 1.5893 4.6970 4.6997 k = 0.0000 0.1944-0.0000 ( 4434 PWs) bands (ev): -17.8686 -17.8686 -16.8079 -16.8079 -5.9748 -5.9291 -5.8184 -5.7599 -5.7283 -5.7273 -5.1859 -5.1795 -5.0751 -5.0707 -5.0475 -5.0467 1.6372 1.6379 4.7139 4.7168 k = 0.0000 0.2083-0.0000 ( 4436 PWs) bands (ev): -17.8667 -17.8667 -16.8086 -16.8086 -5.9857 -5.9410 -5.8211 -5.7585 -5.7299 -5.7238 -5.1818 -5.1749 -5.0797 -5.0763 -5.0532 -5.0518 1.6888 1.6895 4.7290 4.7322 k = 0.0000 0.2222-0.0000 ( 4444 PWs) bands (ev): -17.8647 -17.8647 -16.8092 -16.8092 -5.9965 -5.9529 -5.8248 -5.7608 -5.7281 -5.7194 -5.1779 -5.1704 -5.0844 -5.0822 -5.0586 -5.0566 1.7432 1.7440 4.7412 4.7446 k = 0.0000 0.2361-0.0000 ( 4444 PWs) bands (ev): -17.8627 -17.8627 -16.8099 -16.8099 -6.0072 -5.9648 -5.8293 -5.7663 -5.7233 -5.7142 -5.1743 -5.1663 -5.0894 -5.0886 -5.0635 -5.0609 1.8004 1.8012 4.7484 4.7521 k = 0.0000 0.2500-0.0000 ( 4472 PWs) bands (ev): -17.8606 -17.8606 -16.8106 -16.8106 -6.0176 -5.9765 -5.8347 -5.7738 -5.7168 -5.7082 -5.1712 -5.1625 -5.0954 -5.0948 -5.0677 -5.0645 1.8603 1.8612 4.7479 4.7519 k = 0.0000 0.2639-0.0000 ( 4448 PWs) bands (ev): -17.8586 -17.8586 -16.8113 -16.8113 -6.0277 -5.9880 -5.8407 -5.7824 -5.7092 -5.7016 -5.1684 -5.1590 -5.1025 -5.1005 -5.0709 -5.0675 1.9228 1.9237 4.7364 4.7405 k = 0.0000 0.2778-0.0000 ( 4448 PWs) bands (ev): -17.8565 -17.8565 -16.8120 -16.8120 -6.0374 -5.9993 -5.8472 -5.7918 -5.7011 -5.6944 -5.1662 -5.1560 -5.1099 -5.1068 -5.0732 -5.0698 1.9878 1.9887 4.7108 4.7149 k = 0.0000 0.2917-0.0000 ( 4444 PWs) bands (ev): -17.8545 -17.8545 -16.8127 -16.8127 -6.0467 -6.0101 -5.8541 -5.8016 -5.6927 -5.6868 -5.1645 -5.1535 -5.1175 -5.1133 -5.0746 -5.0715 2.0552 2.0561 4.6697 4.6736 k = 0.0000 0.3056-0.0000 ( 4452 PWs) bands (ev): -17.8526 -17.8526 -16.8133 -16.8133 -6.0555 -6.0205 -5.8613 -5.8117 -5.6840 -5.6788 -5.1634 -5.1515 -5.1251 -5.1199 -5.0752 -5.0725 2.1249 2.1258 4.6145 4.6180 k = 0.0000 0.3194-0.0000 ( 4442 PWs) bands (ev): -17.8507 -17.8507 -16.8140 -16.8140 -6.0637 -6.0305 -5.8685 -5.8219 -5.6752 -5.6707 -5.1632 -5.1504 -5.1325 -5.1263 -5.0753 -5.0730 2.1967 2.1977 4.5476 4.5506 k = 0.0000 0.3333-0.0000 ( 4446 PWs) bands (ev): -17.8488 -17.8488 -16.8146 -16.8146 -6.0713 -6.0400 -5.8757 -5.8321 -5.6665 -5.6625 -5.1639 -5.1509 -5.1386 -5.1320 -5.0749 -5.0731 2.2707 2.2717 4.4718 4.4744 k = 0.0000 0.3472-0.0000 ( 4442 PWs) bands (ev): -17.8471 -17.8471 -16.8152 -16.8152 -6.0782 -6.0489 -5.8826 -5.8422 -5.6578 -5.6544 -5.1659 -5.1545 -5.1418 -5.1366 -5.0741 -5.0727 2.3466 2.3476 4.3896 4.3917 k = 0.0000 0.3611-0.0000 ( 4434 PWs) bands (ev): -17.8454 -17.8454 -16.8158 -16.8158 -6.0845 -6.0573 -5.8893 -5.8520 -5.6493 -5.6463 -5.1693 -5.1608 -5.1425 -5.1399 -5.0731 -5.0721 2.4244 2.4253 4.3027 4.3044 k = 0.0000 0.3750-0.0000 ( 4434 PWs) bands (ev): -17.8439 -17.8439 -16.8164 -16.8164 -6.0901 -6.0651 -5.8955 -5.8615 -5.6411 -5.6385 -5.1739 -5.1678 -5.1425 -5.1419 -5.0720 -5.0712 2.5039 2.5048 4.2126 4.2139 k = 0.0000 0.3889-0.0000 ( 4448 PWs) bands (ev): -17.8425 -17.8425 -16.8169 -16.8168 -6.0949 -6.0723 -5.9011 -5.8706 -5.6333 -5.6311 -5.1791 -5.1747 -5.1430 -5.1423 -5.0708 -5.0703 2.5848 2.5858 4.1204 4.1214 k = 0.0000 0.4028-0.0000 ( 4444 PWs) bands (ev): -17.8412 -17.8412 -16.8173 -16.8173 -6.0990 -6.0789 -5.9061 -5.8790 -5.6261 -5.6242 -5.1845 -5.1813 -5.1436 -5.1422 -5.0696 -5.0693 2.6671 2.6680 4.0269 4.0277 k = 0.0000 0.4167-0.0000 ( 4450 PWs) bands (ev): -17.8401 -17.8401 -16.8177 -16.8177 -6.1024 -6.0848 -5.9103 -5.8868 -5.6194 -5.6179 -5.1897 -5.1874 -5.1438 -5.1421 -5.0685 -5.0683 2.7504 2.7512 3.9332 3.9337 k = 0.0000 0.4306-0.0000 ( 4456 PWs) bands (ev): -17.8391 -17.8391 -16.8180 -16.8180 -6.1050 -6.0901 -5.9136 -5.8939 -5.6136 -5.6123 -5.1945 -5.1928 -5.1438 -5.1421 -5.0675 -5.0674 2.8340 2.8349 3.8400 3.8403 k = 0.0000 0.4444-0.0000 ( 4460 PWs) bands (ev): -17.8383 -17.8383 -16.8183 -16.8183 -6.1068 -6.0948 -5.9161 -5.9002 -5.6085 -5.6075 -5.1987 -5.1974 -5.1437 -5.1422 -5.0666 -5.0666 2.9173 2.9180 3.7487 3.7488 k = 0.0000 0.4583-0.0000 ( 4460 PWs) bands (ev): -17.8377 -17.8377 -16.8186 -16.8186 -6.1079 -6.0987 -5.9176 -5.9056 -5.6045 -5.6037 -5.2020 -5.2012 -5.1435 -5.1423 -5.0659 -5.0659 2.9983 2.9990 3.6611 3.6611 k = 0.0000 0.4722-0.0000 ( 4444 PWs) bands (ev): -17.8372 -17.8372 -16.8187 -16.8187 -6.1082 -6.1020 -5.9182 -5.9101 -5.6015 -5.6010 -5.2045 -5.2040 -5.1433 -5.1424 -5.0654 -5.0654 3.0733 3.0739 3.5812 3.5814 k = 0.0000 0.4861-0.0000 ( 4444 PWs) bands (ev): -17.8369 -17.8369 -16.8188 -16.8188 -6.1077 -6.1046 -5.9177 -5.9136 -5.5996 -5.5994 -5.2060 -5.2057 -5.1430 -5.1426 -5.0651 -5.0651 3.1331 3.1334 3.5187 3.5188 k = 0.0000 0.5000-0.0000 ( 4434 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1065 -6.1065 -5.9162 -5.9162 -5.5989 -5.5989 -5.2064 -5.2064 -5.1428 -5.1428 -5.0650 -5.0650 3.1581 3.1581 3.4929 3.4929 k = 0.0000 0.5000-0.0000 ( 4434 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1065 -6.1065 -5.9162 -5.9162 -5.5989 -5.5989 -5.2064 -5.2064 -5.1428 -5.1428 -5.0650 -5.0650 3.1581 3.1581 3.4929 3.4929 k = 0.0139 0.5000-0.0000 ( 4438 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1070 -6.1064 -5.9184 -5.9142 -5.6044 -5.5954 -5.2078 -5.2058 -5.1444 -5.1399 -5.0654 -5.0637 3.1595 3.1596 3.4938 3.4938 k = 0.0278 0.5000-0.0000 ( 4450 PWs) bands (ev): -17.8367 -17.8367 -16.8187 -16.8187 -6.1079 -6.1066 -5.9208 -5.9124 -5.6118 -5.5940 -5.2101 -5.2062 -5.1448 -5.1360 -5.0649 -5.0616 3.1639 3.1640 3.4966 3.4966 k = 0.0417 0.5000-0.0000 ( 4456 PWs) bands (ev): -17.8364 -17.8364 -16.8186 -16.8186 -6.1092 -6.1072 -5.9236 -5.9109 -5.6209 -5.5945 -5.2131 -5.2075 -5.1438 -5.1310 -5.0635 -5.0587 3.1713 3.1715 3.5012 3.5012 k = 0.0556 0.5000-0.0000 ( 4456 PWs) bands (ev): -17.8361 -17.8361 -16.8184 -16.8184 -6.1108 -6.1082 -5.9267 -5.9097 -5.6315 -5.5969 -5.2166 -5.2095 -5.1417 -5.1252 -5.0614 -5.0553 3.1816 3.1818 3.5077 3.5077 k = 0.0694 0.5000-0.0000 ( 4460 PWs) bands (ev): -17.8357 -17.8357 -16.8181 -16.8181 -6.1128 -6.1096 -5.9302 -5.9089 -5.6432 -5.6008 -5.2205 -5.2121 -5.1386 -5.1188 -5.0586 -5.0515 3.1948 3.1950 3.5160 3.5160 k = 0.0833 0.5000-0.0000 ( 4450 PWs) bands (ev): -17.8352 -17.8352 -16.8177 -16.8177 -6.1151 -6.1113 -5.9342 -5.9087 -5.6557 -5.6060 -5.2247 -5.2151 -5.1345 -5.1119 -5.0554 -5.0474 3.2109 3.2112 3.5261 3.5261 k = 0.0972 0.5000-0.0000 ( 4446 PWs) bands (ev): -17.8347 -17.8347 -16.8174 -16.8174 -6.1178 -6.1135 -5.9388 -5.9092 -5.6686 -5.6121 -5.2290 -5.2185 -5.1297 -5.1048 -5.0518 -5.0431 3.2298 3.2301 3.5380 3.5380 k = 0.1111 0.5000-0.0000 ( 4456 PWs) bands (ev): -17.8340 -17.8340 -16.8169 -16.8169 -6.1209 -6.1160 -5.9441 -5.9107 -5.6813 -5.6188 -5.2332 -5.2220 -5.1244 -5.0976 -5.0481 -5.0388 3.2515 3.2518 3.5517 3.5518 k = 0.1250 0.5000-0.0000 ( 4468 PWs) bands (ev): -17.8333 -17.8333 -16.8164 -16.8164 -6.1243 -6.1189 -5.9503 -5.9134 -5.6935 -5.6258 -5.2373 -5.2254 -5.1187 -5.0904 -5.0444 -5.0347 3.2759 3.2763 3.5672 3.5673 k = 0.1389 0.5000-0.0000 ( 4458 PWs) bands (ev): -17.8326 -17.8326 -16.8159 -16.8159 -6.1280 -6.1222 -5.9573 -5.9177 -5.7047 -5.6328 -5.2411 -5.2288 -5.1129 -5.0833 -5.0407 -5.0307 3.3031 3.3035 3.5845 3.5845 k = 0.1528 0.5000-0.0000 ( 4462 PWs) bands (ev): -17.8318 -17.8318 -16.8153 -16.8153 -6.1321 -6.1258 -5.9653 -5.9237 -5.7143 -5.6394 -5.2445 -5.2318 -5.1070 -5.0766 -5.0371 -5.0269 3.3329 3.3333 3.6035 3.6035 k = 0.1667 0.5000-0.0000 ( 4462 PWs) bands (ev): -17.8309 -17.8309 -16.8147 -16.8147 -6.1366 -6.1298 -5.9743 -5.9318 -5.7222 -5.6454 -5.2475 -5.2346 -5.1012 -5.0702 -5.0338 -5.0235 3.3653 3.3658 3.6242 3.6242 k = 0.1806 0.5000-0.0000 ( 4466 PWs) bands (ev): -17.8299 -17.8299 -16.8141 -16.8141 -6.1413 -6.1342 -5.9843 -5.9418 -5.7279 -5.6506 -5.2501 -5.2369 -5.0955 -5.0642 -5.0308 -5.0204 3.4003 3.4007 3.6465 3.6466 k = 0.1944 0.5000-0.0000 ( 4458 PWs) bands (ev): -17.8290 -17.8290 -16.8134 -16.8134 -6.1464 -6.1388 -5.9953 -5.9538 -5.7316 -5.6550 -5.2521 -5.2388 -5.0902 -5.0588 -5.0282 -5.0177 3.4378 3.4382 3.6706 3.6706 k = 0.2083 0.5000-0.0000 ( 4450 PWs) bands (ev): -17.8280 -17.8280 -16.8128 -16.8128 -6.1517 -6.1438 -6.0071 -5.9675 -5.7334 -5.6584 -5.2535 -5.2402 -5.0851 -5.0538 -5.0259 -5.0154 3.4777 3.4781 3.6962 3.6962 k = 0.2222 0.5000-0.0000 ( 4444 PWs) bands (ev): -17.8270 -17.8270 -16.8121 -16.8121 -6.1573 -6.1491 -6.0196 -5.9825 -5.7334 -5.6609 -5.2543 -5.2410 -5.0805 -5.0494 -5.0240 -5.0136 3.5199 3.5203 3.7234 3.7234 k = 0.2361 0.5000-0.0000 ( 4442 PWs) bands (ev): -17.8259 -17.8259 -16.8113 -16.8113 -6.1631 -6.1545 -6.0327 -5.9985 -5.7320 -5.6624 -5.2546 -5.2413 -5.0762 -5.0455 -5.0226 -5.0123 3.5645 3.5649 3.7521 3.7521 k = 0.2500 0.5000-0.0000 ( 4442 PWs) bands (ev): -17.8249 -17.8249 -16.8106 -16.8106 -6.1690 -6.1602 -6.0462 -6.0151 -5.7293 -5.6631 -5.2542 -5.2411 -5.0724 -5.0422 -5.0216 -5.0114 3.6114 3.6117 3.7822 3.7822 k = 0.2639 0.5000-0.0000 ( 4444 PWs) bands (ev): -17.8238 -17.8238 -16.8099 -16.8099 -6.1752 -6.1661 -6.0599 -6.0320 -5.7257 -5.6631 -5.2533 -5.2403 -5.0690 -5.0395 -5.0210 -5.0110 3.6605 3.6608 3.8137 3.8137 k = 0.2778 0.5000-0.0000 ( 4432 PWs) bands (ev): -17.8228 -17.8228 -16.8092 -16.8092 -6.1815 -6.1721 -6.0736 -6.0489 -5.7213 -5.6624 -5.2518 -5.2391 -5.0660 -5.0373 -5.0209 -5.0110 3.7117 3.7120 3.8465 3.8465 k = 0.2917 0.5000-0.0000 ( 4432 PWs) bands (ev): -17.8218 -17.8218 -16.8085 -16.8085 -6.1878 -6.1782 -6.0872 -6.0656 -5.7163 -5.6612 -5.2498 -5.2373 -5.0634 -5.0357 -5.0212 -5.0115 3.7650 3.7652 3.8805 3.8805 k = 0.3056 0.5000-0.0000 ( 4440 PWs) bands (ev): -17.8208 -17.8208 -16.8078 -16.8078 -6.1943 -6.1844 -6.1004 -6.0819 -5.7109 -5.6595 -5.2473 -5.2351 -5.0612 -5.0345 -5.0218 -5.0125 3.8202 3.8204 3.9155 3.9155 k = 0.3194 0.5000-0.0000 ( 4436 PWs) bands (ev): -17.8198 -17.8198 -16.8071 -16.8071 -6.2007 -6.1906 -6.1131 -6.0975 -5.7052 -5.6576 -5.2444 -5.2325 -5.0593 -5.0338 -5.0229 -5.0138 3.8774 3.8775 3.9514 3.9514 k = 0.3333 0.5000-0.0000 ( 4448 PWs) bands (ev): -17.8189 -17.8189 -16.8065 -16.8065 -6.2071 -6.1968 -6.1252 -6.1122 -5.6993 -5.6554 -5.2411 -5.2296 -5.0578 -5.0336 -5.0242 -5.0154 3.9363 3.9363 3.9880 3.9881 k = 0.3472 0.5000-0.0000 ( 4460 PWs) bands (ev): -17.8180 -17.8180 -16.8059 -16.8059 -6.2134 -6.2031 -6.1365 -6.1260 -5.6933 -5.6531 -5.2374 -5.2264 -5.0566 -5.0338 -5.0258 -5.0174 3.9968 3.9968 4.0251 4.0252 k = 0.3611 0.5000-0.0000 ( 4442 PWs) bands (ev): -17.8172 -17.8172 -16.8053 -16.8053 -6.2195 -6.2093 -6.1469 -6.1386 -5.6874 -5.6509 -5.2335 -5.2230 -5.0556 -5.0344 -5.0275 -5.0195 4.0583 4.0584 4.0627 4.0628 k = 0.3750 0.5000-0.0000 ( 4442 PWs) bands (ev): -17.8164 -17.8164 -16.8048 -16.8048 -6.2254 -6.2154 -6.1564 -6.1500 -5.6816 -5.6487 -5.2295 -5.2195 -5.0548 -5.0353 -5.0294 -5.0218 4.0996 4.0997 4.1217 4.1218 k = 0.3889 0.5000-0.0000 ( 4448 PWs) bands (ev): -17.8157 -17.8157 -16.8043 -16.8043 -6.2310 -6.2214 -6.1649 -6.1601 -5.6760 -5.6467 -5.2253 -5.2161 -5.0542 -5.0366 -5.0313 -5.0241 4.1363 4.1364 4.1854 4.1856 k = 0.4028 0.5000-0.0000 ( 4460 PWs) bands (ev): -17.8150 -17.8150 -16.8039 -16.8039 -6.2362 -6.2272 -6.1723 -6.1689 -5.6706 -5.6450 -5.2212 -5.2128 -5.0538 -5.0381 -5.0332 -5.0265 4.1719 4.1721 4.2493 4.2496 k = 0.4167 0.5000-0.0000 ( 4456 PWs) bands (ev): -17.8145 -17.8145 -16.8035 -16.8035 -6.2408 -6.2327 -6.1787 -6.1763 -5.6656 -5.6435 -5.2172 -5.2096 -5.0535 -5.0400 -5.0348 -5.0287 4.2058 4.2059 4.3128 4.3131 k = 0.4306 0.5000-0.0000 ( 4456 PWs) bands (ev): -17.8140 -17.8140 -16.8031 -16.8031 -6.2448 -6.2378 -6.1840 -6.1825 -5.6609 -5.6425 -5.2134 -5.2068 -5.0532 -5.0419 -5.0362 -5.0307 4.2371 4.2373 4.3747 4.3750 k = 0.4444 0.5000-0.0000 ( 4452 PWs) bands (ev): -17.8136 -17.8136 -16.8029 -16.8029 -6.2481 -6.2423 -6.1884 -6.1874 -5.6567 -5.6420 -5.2100 -5.2045 -5.0530 -5.0440 -5.0372 -5.0325 4.2650 4.2651 4.4332 4.4336 k = 0.4583 0.5000-0.0000 ( 4448 PWs) bands (ev): -17.8133 -17.8133 -16.8026 -16.8026 -6.2506 -6.2461 -6.1917 -6.1911 -5.6529 -5.6419 -5.2069 -5.2027 -5.0528 -5.0460 -5.0378 -5.0341 4.2884 4.2885 4.4860 4.4864 k = 0.4722 0.5000-0.0000 ( 4436 PWs) bands (ev): -17.8130 -17.8130 -16.8025 -16.8025 -6.2522 -6.2492 -6.1941 -6.1937 -5.6497 -5.6423 -5.2045 -5.2016 -5.0523 -5.0479 -5.0381 -5.0355 4.3061 4.3062 4.5293 4.5296 k = 0.4861 0.5000-0.0000 ( 4440 PWs) bands (ev): -17.8129 -17.8129 -16.8024 -16.8024 -6.2528 -6.2513 -6.1955 -6.1953 -5.6470 -5.6433 -5.2027 -5.2012 -5.0517 -5.0495 -5.0379 -5.0366 4.3172 4.3172 4.5584 4.5586 k = 0.5000 0.5000-0.0000 ( 4464 PWs) bands (ev): -17.8129 -17.8129 -16.8024 -16.8024 -6.2526 -6.2526 -6.1959 -6.1959 -5.6449 -5.6449 -5.2016 -5.2016 -5.0508 -5.0508 -5.0374 -5.0374 4.3210 4.3210 4.5689 4.5689 k = 0.5000 0.5000-0.0000 ( 4464 PWs) bands (ev): -17.8129 -17.8129 -16.8024 -16.8024 -6.2526 -6.2526 -6.1959 -6.1959 -5.6449 -5.6449 -5.2016 -5.2016 -5.0508 -5.0508 -5.0374 -5.0374 4.3210 4.3210 4.5689 4.5689 k = 0.4900 0.4900-0.0000 ( 4440 PWs) bands (ev): -17.8129 -17.8129 -16.8024 -16.8024 -6.2528 -6.2513 -6.1954 -6.1953 -5.6471 -5.6433 -5.2027 -5.2012 -5.0517 -5.0494 -5.0379 -5.0366 4.3168 4.3169 4.5584 4.5586 k = 0.4800 0.4800-0.0000 ( 4444 PWs) bands (ev): -17.8130 -17.8130 -16.8025 -16.8025 -6.2521 -6.2490 -6.1940 -6.1937 -5.6498 -5.6423 -5.2046 -5.2016 -5.0523 -5.0479 -5.0380 -5.0354 4.3020 4.3021 4.5334 4.5337 k = 0.4700 0.4700-0.0000 ( 4452 PWs) bands (ev): -17.8133 -17.8133 -16.8027 -16.8027 -6.2504 -6.2459 -6.1914 -6.1911 -5.6531 -5.6420 -5.2071 -5.2027 -5.0526 -5.0463 -5.0376 -5.0341 4.2707 4.2708 4.5079 4.5082 k = 0.4600 0.4600-0.0000 ( 4464 PWs) bands (ev): -17.8136 -17.8136 -16.8029 -16.8029 -6.2477 -6.2418 -6.1878 -6.1875 -5.6570 -5.6422 -5.2102 -5.2044 -5.0526 -5.0449 -5.0366 -5.0324 4.2187 4.2187 4.4932 4.4935 k = 0.4500 0.4500-0.0000 ( 4464 PWs) bands (ev): -17.8140 -17.8140 -16.8032 -16.8032 -6.2441 -6.2368 -6.1831 -6.1829 -5.6614 -5.6431 -5.2137 -5.2065 -5.0524 -5.0439 -5.0349 -5.0307 4.1488 4.1489 4.4917 4.4919 k = 0.4400 0.4400-0.0000 ( 4464 PWs) bands (ev): -17.8146 -17.8146 -16.8035 -16.8035 -6.2396 -6.2311 -6.1773 -6.1773 -5.6663 -5.6446 -5.2174 -5.2089 -5.0521 -5.0431 -5.0326 -5.0287 4.0673 4.0673 4.5001 4.5003 k = 0.4300 0.4300-0.0000 ( 4460 PWs) bands (ev): -17.8152 -17.8152 -16.8039 -16.8039 -6.2342 -6.2247 -6.1707 -6.1703 -5.6718 -5.6468 -5.2212 -5.2115 -5.0517 -5.0426 -5.0302 -5.0268 3.9789 3.9791 4.5156 4.5157 k = 0.4200 0.4200-0.0000 ( 4461 PWs) bands (ev): -17.8159 -17.8159 -16.8043 -16.8043 -6.2279 -6.2176 -6.1631 -6.1621 -5.6778 -5.6497 -5.2250 -5.2142 -5.0512 -5.0421 -5.0277 -5.0249 3.8868 3.8870 4.5363 4.5363 k = 0.4100 0.4100-0.0000 ( 4461 PWs) bands (ev): -17.8168 -17.8168 -16.8047 -16.8047 -6.2209 -6.2099 -6.1545 -6.1527 -5.6842 -5.6532 -5.2285 -5.2168 -5.0507 -5.0416 -5.0254 -5.0232 3.7926 3.7928 4.5609 4.5609 k = 0.4000 0.4000-0.0000 ( 4451 PWs) bands (ev): -17.8177 -17.8177 -16.8052 -16.8052 -6.2132 -6.2017 -6.1450 -6.1422 -5.6910 -5.6574 -5.2317 -5.2192 -5.0503 -5.0411 -5.0234 -5.0216 3.6974 3.6977 4.5886 4.5887 k = 0.3900 0.3900-0.0000 ( 4455 PWs) bands (ev): -17.8187 -17.8187 -16.8057 -16.8057 -6.2048 -6.1930 -6.1345 -6.1305 -5.6983 -5.6621 -5.2345 -5.2213 -5.0498 -5.0405 -5.0219 -5.0203 3.6020 3.6023 4.6189 4.6191 k = 0.3800 0.3800-0.0000 ( 4449 PWs) bands (ev): -17.8198 -17.8198 -16.8062 -16.8062 -6.1957 -6.1839 -6.1230 -6.1177 -5.7059 -5.6675 -5.2367 -5.2231 -5.0495 -5.0400 -5.0208 -5.0194 3.5067 3.5072 4.6511 4.6514 k = 0.3700 0.3700-0.0000 ( 4445 PWs) bands (ev): -17.8211 -17.8211 -16.8067 -16.8067 -6.1862 -6.1744 -6.1107 -6.1038 -5.7138 -5.6734 -5.2384 -5.2246 -5.0492 -5.0394 -5.0202 -5.0188 3.4120 3.4125 4.6847 4.6851 k = 0.3600 0.3600-0.0000 ( 4449 PWs) bands (ev): -17.8224 -17.8224 -16.8072 -16.8072 -6.1761 -6.1645 -6.0975 -6.0889 -5.7219 -5.6798 -5.2394 -5.2255 -5.0491 -5.0388 -5.0203 -5.0186 3.3181 3.3186 4.7191 4.7196 k = 0.3500 0.3500-0.0000 ( 4449 PWs) bands (ev): -17.8238 -17.8238 -16.8077 -16.8077 -6.1655 -6.1542 -6.0836 -6.0732 -5.7302 -5.6866 -5.2398 -5.2260 -5.0491 -5.0382 -5.0209 -5.0187 3.2251 3.2257 4.7535 4.7542 k = 0.3400 0.3400-0.0000 ( 4457 PWs) bands (ev): -17.8254 -17.8254 -16.8082 -16.8082 -6.1546 -6.1436 -6.0689 -6.0567 -5.7387 -5.6938 -5.2394 -5.2260 -5.0494 -5.0376 -5.0221 -5.0192 3.1331 3.1338 4.7874 4.7883 k = 0.3300 0.3300-0.0000 ( 4445 PWs) bands (ev): -17.8270 -17.8270 -16.8086 -16.8086 -6.1432 -6.1327 -6.0535 -6.0394 -5.7471 -5.7013 -5.2384 -5.2255 -5.0500 -5.0372 -5.0238 -5.0199 3.0424 3.0431 4.8199 4.8210 k = 0.3200 0.3200-0.0000 ( 4443 PWs) bands (ev): -17.8287 -17.8287 -16.8091 -16.8090 -6.1315 -6.1214 -6.0376 -6.0216 -5.7556 -5.7091 -5.2366 -5.2244 -5.0510 -5.0371 -5.0259 -5.0208 2.9530 2.9537 4.8503 4.8517 k = 0.3100 0.3100-0.0000 ( 4439 PWs) bands (ev): -17.8305 -17.8305 -16.8094 -16.8094 -6.1195 -6.1100 -6.0213 -6.0034 -5.7639 -5.7169 -5.2342 -5.2228 -5.0526 -5.0377 -5.0279 -5.0217 2.8649 2.8657 4.8777 4.8794 k = 0.3000 0.3000-0.0000 ( 4431 PWs) bands (ev): -17.8324 -17.8324 -16.8097 -16.8097 -6.1073 -6.0983 -6.0046 -5.9848 -5.7720 -5.7248 -5.2310 -5.2207 -5.0549 -5.0397 -5.0292 -5.0226 2.7782 2.7791 4.9015 4.9035 k = 0.2900 0.2900-0.0000 ( 4443 PWs) bands (ev): -17.8344 -17.8344 -16.8100 -16.8100 -6.0949 -6.0864 -5.9876 -5.9661 -5.7798 -5.7327 -5.2272 -5.2180 -5.0579 -5.0433 -5.0294 -5.0233 2.6931 2.6940 4.9211 4.9234 k = 0.2800 0.2800-0.0000 ( 4443 PWs) bands (ev): -17.8364 -17.8364 -16.8102 -16.8102 -6.0822 -6.0744 -5.9706 -5.9473 -5.7871 -5.7404 -5.2228 -5.2148 -5.0618 -5.0482 -5.0291 -5.0238 2.6095 2.6104 4.9359 4.9386 k = 0.2700 0.2700-0.0000 ( 4443 PWs) bands (ev): -17.8385 -17.8385 -16.8104 -16.8104 -6.0695 -6.0624 -5.9534 -5.9287 -5.7939 -5.7480 -5.2176 -5.2110 -5.0664 -5.0539 -5.0285 -5.0240 2.5276 2.5285 4.9458 4.9488 k = 0.2600 0.2600-0.0000 ( 4447 PWs) bands (ev): -17.8407 -17.8407 -16.8105 -16.8105 -6.0567 -6.0503 -5.9364 -5.9105 -5.7999 -5.7553 -5.2119 -5.2067 -5.0718 -5.0604 -5.0277 -5.0240 2.4474 2.4483 4.9506 4.9539 k = 0.2500 0.2500-0.0000 ( 4429 PWs) bands (ev): -17.8429 -17.8429 -16.8105 -16.8105 -6.0438 -6.0383 -5.9196 -5.8932 -5.8048 -5.7623 -5.2055 -5.2018 -5.0778 -5.0674 -5.0268 -5.0238 2.3689 2.3699 4.9504 4.9540 k = 0.2400 0.2400-0.0000 ( 4447 PWs) bands (ev): -17.8452 -17.8452 -16.8105 -16.8104 -6.0309 -6.0263 -5.9032 -5.8773 -5.8081 -5.7689 -5.1986 -5.1965 -5.0844 -5.0749 -5.0259 -5.0235 2.2923 2.2933 4.9456 4.9493 k = 0.2300 0.2300-0.0000 ( 4443 PWs) bands (ev): -17.8475 -17.8475 -16.8104 -16.8104 -6.0181 -6.0146 -5.8872 -5.8638 -5.8088 -5.7750 -5.1911 -5.1907 -5.0915 -5.0827 -5.0250 -5.0230 2.2177 2.2186 4.9365 4.9404 k = 0.2200 0.2200-0.0000 ( 4451 PWs) bands (ev): -17.8498 -17.8498 -16.8102 -16.8102 -6.0055 -6.0031 -5.8718 -5.8542 -5.8055 -5.7806 -5.1844 -5.1832 -5.0990 -5.0908 -5.0240 -5.0224 2.1451 2.1460 4.9235 4.9275 k = 0.2100 0.2100-0.0000 ( 4443 PWs) bands (ev): -17.8521 -17.8521 -16.8100 -16.8100 -5.9929 -5.9920 -5.8571 -5.8490 -5.7977 -5.7857 -5.1778 -5.1747 -5.1068 -5.0991 -5.0230 -5.0218 2.0746 2.0755 4.9073 4.9113 k = 0.2000 0.2000-0.0000 ( 4435 PWs) bands (ev): -17.8545 -17.8544 -16.8097 -16.8097 -5.9813 -5.9806 -5.8469 -5.8434 -5.7900 -5.7869 -5.1710 -5.1659 -5.1147 -5.1072 -5.0220 -5.0211 2.0063 2.0072 4.8883 4.8923 k = 0.1900 0.1900-0.0000 ( 4435 PWs) bands (ev): -17.8568 -17.8568 -16.8094 -16.8094 -5.9712 -5.9686 -5.8460 -5.8307 -5.7935 -5.7750 -5.1644 -5.1568 -5.1226 -5.1147 -5.0210 -5.0204 1.9403 1.9412 4.8672 4.8711 k = 0.1800 0.1800-0.0000 ( 4435 PWs) bands (ev): -17.8591 -17.8591 -16.8091 -16.8091 -5.9616 -5.9569 -5.8452 -5.8197 -5.7956 -5.7631 -5.1588 -5.1483 -5.1298 -5.1209 -5.0200 -5.0196 1.8767 1.8776 4.8443 4.8481 k = 0.1700 0.1700-0.0000 ( 4425 PWs) bands (ev): -17.8613 -17.8613 -16.8087 -16.8087 -5.9528 -5.9457 -5.8440 -5.8119 -5.7949 -5.7518 -5.1561 -5.1447 -5.1317 -5.1237 -5.0189 -5.0188 1.8156 1.8165 4.8203 4.8239 k = 0.1600 0.1600-0.0000 ( 4429 PWs) bands (ev): -17.8635 -17.8635 -16.8083 -16.8083 -5.9448 -5.9348 -5.8421 -5.8089 -5.7897 -5.7414 -5.1580 -5.1504 -5.1242 -5.1216 -5.0180 -5.0179 1.7572 1.7580 4.7956 4.7990 k = 0.1500 0.1500-0.0000 ( 4433 PWs) bands (ev): -17.8657 -17.8657 -16.8078 -16.8078 -5.9375 -5.9245 -5.8394 -5.8086 -5.7823 -5.7322 -5.1633 -5.1579 -5.1155 -5.1146 -5.0172 -5.0169 1.7015 1.7023 4.7706 4.7739 k = 0.1400 0.1400-0.0000 ( 4433 PWs) bands (ev): -17.8678 -17.8678 -16.8074 -16.8074 -5.9309 -5.9148 -5.8359 -5.8088 -5.7747 -5.7242 -5.1701 -5.1657 -5.1076 -5.1045 -5.0163 -5.0159 1.6487 1.6494 4.7458 4.7488 k = 0.1300 0.1300-0.0000 ( 4425 PWs) bands (ev): -17.8698 -17.8698 -16.8069 -16.8069 -5.9250 -5.9057 -5.8317 -5.8087 -5.7678 -5.7175 -5.1773 -5.1732 -5.0989 -5.0945 -5.0154 -5.0148 1.5989 1.5996 4.7214 4.7243 k = 0.1200 0.1200-0.0000 ( 4429 PWs) bands (ev): -17.8717 -17.8717 -16.8064 -16.8064 -5.9196 -5.8974 -5.8270 -5.8082 -5.7617 -5.7121 -5.1844 -5.1805 -5.0900 -5.0847 -5.0145 -5.0137 1.5522 1.5528 4.6979 4.7006 k = 0.1100 0.1100-0.0000 ( 4427 PWs) bands (ev): -17.8735 -17.8735 -16.8060 -16.8060 -5.9145 -5.8899 -5.8219 -5.8072 -5.7565 -5.7081 -5.1912 -5.1874 -5.0810 -5.0752 -5.0135 -5.0126 1.5087 1.5092 4.6755 4.6779 k = 0.1000 0.1000-0.0000 ( 4435 PWs) bands (ev): -17.8752 -17.8752 -16.8055 -16.8055 -5.9098 -5.8833 -5.8167 -5.8056 -5.7520 -5.7053 -5.1977 -5.1938 -5.0723 -5.0663 -5.0123 -5.0114 1.4685 1.4690 4.6544 4.6566 k = 0.0900 0.0900-0.0000 ( 4425 PWs) bands (ev): -17.8767 -17.8767 -16.8051 -16.8051 -5.9053 -5.8776 -5.8114 -5.8036 -5.7482 -5.7037 -5.2035 -5.1998 -5.0641 -5.0581 -5.0111 -5.0100 1.4318 1.4323 4.6349 4.6368 k = 0.0800 0.0800-0.0000 ( 4425 PWs) bands (ev): -17.8781 -17.8781 -16.8047 -16.8047 -5.9008 -5.8729 -5.8063 -5.8011 -5.7449 -5.7033 -5.2088 -5.2053 -5.0566 -5.0507 -5.0096 -5.0086 1.3986 1.3990 4.6170 4.6187 k = 0.0700 0.0700-0.0000 ( 4425 PWs) bands (ev): -17.8794 -17.8794 -16.8043 -16.8043 -5.8965 -5.8693 -5.8015 -5.7983 -5.7422 -5.7039 -5.2135 -5.2102 -5.0498 -5.0444 -5.0080 -5.0070 1.3691 1.3695 4.6009 4.6024 k = 0.0600 0.0600-0.0000 ( 4425 PWs) bands (ev): -17.8805 -17.8805 -16.8040 -16.8040 -5.8922 -5.8667 -5.7971 -5.7953 -5.7398 -5.7053 -5.2175 -5.2145 -5.0440 -5.0392 -5.0061 -5.0053 1.3433 1.3436 4.5868 4.5881 k = 0.0500 0.0500-0.0000 ( 4433 PWs) bands (ev): -17.8815 -17.8815 -16.8037 -16.8037 -5.8880 -5.8651 -5.7931 -5.7922 -5.7375 -5.7076 -5.2209 -5.2182 -5.0392 -5.0351 -5.0040 -5.0034 1.3213 1.3216 4.5748 4.5758 k = 0.0400 0.0400-0.0000 ( 4437 PWs) bands (ev): -17.8823 -17.8823 -16.8034 -16.8034 -5.8839 -5.8645 -5.7897 -5.7894 -5.7353 -5.7104 -5.2236 -5.2214 -5.0354 -5.0322 -5.0019 -5.0016 1.3033 1.3035 4.5648 4.5657 k = 0.0300 0.0300-0.0000 ( 4445 PWs) bands (ev): -17.8829 -17.8829 -16.8033 -16.8033 -5.8800 -5.8648 -5.7870 -5.7868 -5.7329 -5.7136 -5.2256 -5.2239 -5.0325 -5.0302 -5.0000 -4.9999 1.2892 1.2893 4.5571 4.5577 k = 0.0200 0.0200-0.0000 ( 4449 PWs) bands (ev): -17.8833 -17.8833 -16.8031 -16.8031 -5.8764 -5.8659 -5.7849 -5.7849 -5.7302 -5.7171 -5.2270 -5.2258 -5.0305 -5.0290 -4.9985 -4.9985 1.2791 1.2792 4.5515 4.5519 k = 0.0100 0.0100-0.0000 ( 4445 PWs) bands (ev): -17.8836 -17.8836 -16.8030 -16.8030 -5.8730 -5.8677 -5.7837 -5.7837 -5.7273 -5.7206 -5.2277 -5.2271 -5.0292 -5.0284 -4.9976 -4.9975 1.2730 1.2731 4.5482 4.5484 k = 0.0000 0.0000 0.0000 ( 4461 PWs) bands (ev): -17.8837 -17.8837 -16.8030 -16.8030 -5.8701 -5.8701 -5.7833 -5.7833 -5.7241 -5.7241 -5.2277 -5.2277 -5.0285 -5.0285 -4.9972 -4.9972 1.2710 1.2710 4.5472 4.5472 k = 0.0000 0.0000 0.0000 ( 4461 PWs) bands (ev): -17.8837 -17.8837 -16.8030 -16.8030 -5.8701 -5.8701 -5.7833 -5.7833 -5.7241 -5.7241 -5.2277 -5.2277 -5.0285 -5.0285 -4.9972 -4.9972 1.2710 1.2710 4.5472 4.5472 k = 0.0000 0.0000 0.0141 ( 4453 PWs) bands (ev): -17.8837 -17.8837 -16.8030 -16.8030 -5.8701 -5.8701 -5.7832 -5.7832 -5.7241 -5.7241 -5.2278 -5.2278 -5.0285 -5.0285 -4.9973 -4.9973 1.2732 1.2732 4.5396 4.5396 k = 0.0000 0.0000 0.0283 ( 4453 PWs) bands (ev): -17.8837 -17.8837 -16.8030 -16.8030 -5.8701 -5.8701 -5.7832 -5.7832 -5.7242 -5.7242 -5.2281 -5.2281 -5.0286 -5.0286 -4.9973 -4.9973 1.2797 1.2797 4.5174 4.5174 k = 0.0000 0.0000 0.0424 ( 4441 PWs) bands (ev): -17.8837 -17.8837 -16.8030 -16.8030 -5.8700 -5.8700 -5.7831 -5.7831 -5.7244 -5.7244 -5.2286 -5.2286 -5.0287 -5.0287 -4.9974 -4.9974 1.2906 1.2906 4.4817 4.4817 k = 0.0000 0.0000 0.0566 ( 4437 PWs) bands (ev): -17.8837 -17.8837 -16.8030 -16.8030 -5.8700 -5.8700 -5.7830 -5.7830 -5.7247 -5.7247 -5.2294 -5.2294 -5.0288 -5.0288 -4.9975 -4.9975 1.3058 1.3058 4.4343 4.4343 k = 0.0000 0.0000 0.0707 ( 4433 PWs) bands (ev): -17.8836 -17.8836 -16.8030 -16.8030 -5.8699 -5.8699 -5.7828 -5.7828 -5.7250 -5.7250 -5.2303 -5.2303 -5.0290 -5.0290 -4.9977 -4.9977 1.3252 1.3252 4.3770 4.3770 k = 0.0000 0.0000 0.0849 ( 4425 PWs) bands (ev): -17.8836 -17.8836 -16.8031 -16.8031 -5.8698 -5.8698 -5.7826 -5.7826 -5.7254 -5.7254 -5.2314 -5.2314 -5.0292 -5.0292 -4.9979 -4.9979 1.3489 1.3489 4.3115 4.3115 k = 0.0000 0.0000 0.0990 ( 4421 PWs) bands (ev): -17.8836 -17.8836 -16.8031 -16.8031 -5.8697 -5.8697 -5.7824 -5.7824 -5.7258 -5.7258 -5.2327 -5.2327 -5.0294 -5.0294 -4.9981 -4.9981 1.3767 1.3767 4.2393 4.2393 k = 0.0000 0.0000 0.1131 ( 4422 PWs) bands (ev): -17.8835 -17.8835 -16.8031 -16.8031 -5.8696 -5.8696 -5.7822 -5.7822 -5.7263 -5.7263 -5.2341 -5.2341 -5.0296 -5.0296 -4.9983 -4.9983 1.4085 1.4085 4.1616 4.1616 k = 0.0000 0.0000 0.1273 ( 4422 PWs) bands (ev): -17.8835 -17.8835 -16.8032 -16.8032 -5.8695 -5.8695 -5.7819 -5.7819 -5.7269 -5.7269 -5.2357 -5.2357 -5.0299 -5.0299 -4.9986 -4.9986 1.4443 1.4443 4.0796 4.0796 k = 0.0000 0.0000 0.1414 ( 4418 PWs) bands (ev): -17.8834 -17.8834 -16.8032 -16.8032 -5.8694 -5.8694 -5.7816 -5.7816 -5.7274 -5.7274 -5.2373 -5.2373 -5.0302 -5.0302 -4.9988 -4.9988 1.4839 1.4839 3.9941 3.9941 k = 0.0000 0.0000 0.1556 ( 4422 PWs) bands (ev): -17.8834 -17.8834 -16.8032 -16.8032 -5.8693 -5.8693 -5.7813 -5.7813 -5.7280 -5.7280 -5.2390 -5.2390 -5.0305 -5.0305 -4.9991 -4.9991 1.5273 1.5273 3.9059 3.9059 k = 0.0000 0.0000 0.1697 ( 4422 PWs) bands (ev): -17.8833 -17.8833 -16.8032 -16.8032 -5.8692 -5.8692 -5.7811 -5.7811 -5.7286 -5.7286 -5.2407 -5.2407 -5.0308 -5.0308 -4.9994 -4.9994 1.5742 1.5742 3.8158 3.8158 k = 0.0000 0.0000 0.1838 ( 4422 PWs) bands (ev): -17.8833 -17.8833 -16.8033 -16.8033 -5.8691 -5.8691 -5.7808 -5.7808 -5.7292 -5.7292 -5.2424 -5.2424 -5.0311 -5.0311 -4.9997 -4.9997 1.6245 1.6245 3.7242 3.7242 k = 0.0000 0.0000 0.1980 ( 4426 PWs) bands (ev): -17.8832 -17.8832 -16.8033 -16.8033 -5.8690 -5.8690 -5.7805 -5.7805 -5.7298 -5.7298 -5.2442 -5.2442 -5.0314 -5.0314 -5.0000 -5.0000 1.6780 1.6780 3.6317 3.6317 k = 0.0000 0.0000 0.2121 ( 4426 PWs) bands (ev): -17.8832 -17.8832 -16.8034 -16.8034 -5.8689 -5.8689 -5.7802 -5.7802 -5.7304 -5.7304 -5.2458 -5.2458 -5.0317 -5.0317 -5.0003 -5.0003 1.7344 1.7344 3.5389 3.5389 k = 0.0000 0.0000 0.2263 ( 4438 PWs) bands (ev): -17.8831 -17.8831 -16.8034 -16.8034 -5.8688 -5.8688 -5.7799 -5.7799 -5.7310 -5.7310 -5.2475 -5.2475 -5.0320 -5.0320 -5.0006 -5.0006 1.7935 1.7935 3.4464 3.4464 k = 0.0000 0.0000 0.2404 ( 4446 PWs) bands (ev): -17.8831 -17.8831 -16.8034 -16.8034 -5.8687 -5.8687 -5.7797 -5.7797 -5.7315 -5.7315 -5.2490 -5.2490 -5.0323 -5.0323 -5.0009 -5.0009 1.8548 1.8548 3.3546 3.3546 k = 0.0000 0.0000 0.2546 ( 4442 PWs) bands (ev): -17.8831 -17.8831 -16.8034 -16.8034 -5.8687 -5.8687 -5.7794 -5.7794 -5.7320 -5.7320 -5.2503 -5.2503 -5.0325 -5.0325 -5.0011 -5.0011 1.9179 1.9179 3.2644 3.2644 k = 0.0000 0.0000 0.2687 ( 4438 PWs) bands (ev): -17.8830 -17.8830 -16.8035 -16.8035 -5.8686 -5.8686 -5.7792 -5.7792 -5.7325 -5.7325 -5.2516 -5.2516 -5.0327 -5.0327 -5.0013 -5.0013 1.9819 1.9819 3.1765 3.1765 k = 0.0000 0.0000 0.2828 ( 4430 PWs) bands (ev): -17.8830 -17.8830 -16.8035 -16.8035 -5.8685 -5.8685 -5.7790 -5.7790 -5.7328 -5.7328 -5.2527 -5.2527 -5.0329 -5.0329 -5.0015 -5.0015 2.0460 2.0460 3.0921 3.0921 k = 0.0000 0.0000 0.2970 ( 4434 PWs) bands (ev): -17.8830 -17.8830 -16.8035 -16.8035 -5.8685 -5.8685 -5.7789 -5.7789 -5.7332 -5.7332 -5.2536 -5.2536 -5.0331 -5.0331 -5.0017 -5.0017 2.1083 2.1083 3.0130 3.0130 k = 0.0000 0.0000 0.3111 ( 4442 PWs) bands (ev): -17.8829 -17.8829 -16.8035 -16.8035 -5.8685 -5.8685 -5.7787 -5.7787 -5.7334 -5.7334 -5.2543 -5.2543 -5.0332 -5.0332 -5.0018 -5.0018 2.1664 2.1664 2.9418 2.9418 k = 0.0000 0.0000 0.3253 ( 4434 PWs) bands (ev): -17.8829 -17.8829 -16.8035 -16.8035 -5.8684 -5.8684 -5.7787 -5.7787 -5.7336 -5.7336 -5.2548 -5.2548 -5.0333 -5.0333 -5.0019 -5.0019 2.2159 2.2159 2.8829 2.8829 k = 0.0000 0.0000 0.3394 ( 4442 PWs) bands (ev): -17.8829 -17.8829 -16.8035 -16.8035 -5.8684 -5.8684 -5.7786 -5.7786 -5.7337 -5.7337 -5.2551 -5.2551 -5.0334 -5.0334 -5.0020 -5.0020 2.2506 2.2506 2.8426 2.8426 k = 0.0000 0.0000 0.3536 ( 4442 PWs) bands (ev): -17.8829 -17.8829 -16.8035 -16.8035 -5.8684 -5.8684 -5.7786 -5.7786 -5.7337 -5.7337 -5.2552 -5.2552 -5.0334 -5.0334 -5.0020 -5.0020 2.2633 2.2633 2.8280 2.8280 k = 0.0000 0.0000 0.3536 ( 4442 PWs) bands (ev): -17.8829 -17.8829 -16.8035 -16.8035 -5.8684 -5.8684 -5.7786 -5.7786 -5.7337 -5.7337 -5.2552 -5.2552 -5.0334 -5.0334 -5.0020 -5.0020 2.2633 2.2633 2.8280 2.8280 k = 0.0000 0.0139 0.3536 ( 4442 PWs) bands (ev): -17.8828 -17.8828 -16.8036 -16.8036 -5.8724 -5.8651 -5.7794 -5.7792 -5.7378 -5.7288 -5.2555 -5.2545 -5.0340 -5.0332 -5.0022 -5.0022 2.2643 2.2645 2.8301 2.8303 k = 0.0000 0.0278 0.3536 ( 4436 PWs) bands (ev): -17.8826 -17.8826 -16.8036 -16.8036 -5.8772 -5.8623 -5.7825 -5.7804 -5.7403 -5.7238 -5.2551 -5.2531 -5.0351 -5.0333 -5.0029 -5.0029 2.2675 2.2680 2.8366 2.8371 k = 0.0000 0.0417 0.3536 ( 4440 PWs) bands (ev): -17.8821 -17.8821 -16.8038 -16.8038 -5.8828 -5.8601 -5.7877 -5.7816 -5.7411 -5.7191 -5.2541 -5.2512 -5.0365 -5.0339 -5.0041 -5.0040 2.2729 2.2736 2.8475 2.8483 k = 0.0000 0.0556 0.3536 ( 4436 PWs) bands (ev): -17.8815 -17.8815 -16.8040 -16.8040 -5.8893 -5.8587 -5.7947 -5.7825 -5.7407 -5.7152 -5.2526 -5.2489 -5.0383 -5.0349 -5.0057 -5.0056 2.2805 2.2815 2.8628 2.8639 k = 0.0000 0.0694 0.3536 ( 4442 PWs) bands (ev): -17.8808 -17.8808 -16.8042 -16.8042 -5.8968 -5.8584 -5.8023 -5.7828 -5.7397 -5.7121 -5.2505 -5.2460 -5.0404 -5.0364 -5.0077 -5.0076 2.2903 2.2915 2.8825 2.8838 k = 0.0000 0.0833 0.3536 ( 4440 PWs) bands (ev): -17.8799 -17.8799 -16.8045 -16.8045 -5.9051 -5.8596 -5.8095 -5.7823 -5.7384 -5.7102 -5.2479 -5.2426 -5.0429 -5.0382 -5.0101 -5.0098 2.3023 2.3037 2.9064 2.9079 k = 0.0000 0.0972 0.3536 ( 4442 PWs) bands (ev): -17.8788 -17.8788 -16.8048 -16.8048 -5.9143 -5.8632 -5.8155 -5.7809 -5.7372 -5.7094 -5.2447 -5.2389 -5.0456 -5.0405 -5.0129 -5.0124 2.3164 2.3180 2.9345 2.9362 k = 0.0000 0.1111 0.3536 ( 4436 PWs) bands (ev): -17.8776 -17.8776 -16.8052 -16.8052 -5.9242 -5.8696 -5.8194 -5.7788 -5.7361 -5.7098 -5.2409 -5.2347 -5.0486 -5.0432 -5.0160 -5.0153 2.3327 2.3345 2.9667 2.9686 k = 0.0000 0.1250 0.3536 ( 4434 PWs) bands (ev): -17.8763 -17.8763 -16.8056 -16.8056 -5.9348 -5.8784 -5.8217 -5.7759 -5.7351 -5.7115 -5.2368 -5.2302 -5.0519 -5.0463 -5.0193 -5.0182 2.3511 2.3530 3.0029 3.0050 k = 0.0000 0.1389 0.3536 ( 4434 PWs) bands (ev): -17.8748 -17.8748 -16.8060 -16.8060 -5.9458 -5.8890 -5.8229 -5.7723 -5.7341 -5.7143 -5.2322 -5.2254 -5.0554 -5.0499 -5.0228 -5.0213 2.3715 2.3737 3.0430 3.0453 k = 0.0000 0.1528 0.3536 ( 4438 PWs) bands (ev): -17.8732 -17.8732 -16.8065 -16.8065 -5.9571 -5.9008 -5.8239 -5.7682 -5.7330 -5.7182 -5.2273 -5.2203 -5.0593 -5.0540 -5.0264 -5.0244 2.3941 2.3964 3.0869 3.0893 k = 0.0000 0.1667 0.3536 ( 4448 PWs) bands (ev): -17.8716 -17.8716 -16.8071 -16.8071 -5.9686 -5.9132 -5.8251 -5.7637 -5.7314 -5.7229 -5.2220 -5.2150 -5.0635 -5.0586 -5.0301 -5.0274 2.4187 2.4211 3.1343 3.1368 k = 0.0000 0.1806 0.3536 ( 4436 PWs) bands (ev): -17.8698 -17.8698 -16.8076 -16.8076 -5.9803 -5.9260 -5.8271 -5.7594 -5.7292 -5.7281 -5.2165 -5.2095 -5.0679 -5.0636 -5.0336 -5.0302 2.4454 2.4479 3.1852 3.1878 k = 0.0000 0.1944 0.3536 ( 4442 PWs) bands (ev): -17.8679 -17.8679 -16.8082 -16.8082 -5.9919 -5.9389 -5.8300 -5.7565 -5.7323 -5.7263 -5.2108 -5.2040 -5.0729 -5.0692 -5.0370 -5.0329 2.4742 2.4768 3.2393 3.2421 k = 0.0000 0.2083 0.3536 ( 4434 PWs) bands (ev): -17.8660 -17.8660 -16.8088 -16.8088 -6.0035 -5.9518 -5.8340 -5.7576 -5.7329 -5.7226 -5.2049 -5.1983 -5.0782 -5.0752 -5.0401 -5.0353 2.5049 2.5076 3.2966 3.2994 k = 0.0000 0.2222 0.3536 ( 4436 PWs) bands (ev): -17.8641 -17.8641 -16.8095 -16.8095 -6.0149 -5.9646 -5.8391 -5.7636 -5.7292 -5.7180 -5.1991 -5.1926 -5.0839 -5.0816 -5.0429 -5.0375 2.5378 2.5405 3.3567 3.3596 k = 0.0000 0.2361 0.3536 ( 4440 PWs) bands (ev): -17.8621 -17.8621 -16.8101 -16.8101 -6.0260 -5.9772 -5.8451 -5.7723 -5.7230 -5.7126 -5.1932 -5.1869 -5.0900 -5.0884 -5.0454 -5.0395 2.5726 2.5754 3.4196 3.4225 k = 0.0000 0.2500 0.3536 ( 4430 PWs) bands (ev): -17.8601 -17.8601 -16.8108 -16.8108 -6.0368 -5.9895 -5.8521 -5.7823 -5.7158 -5.7066 -5.1874 -5.1813 -5.0964 -5.0956 -5.0475 -5.0412 2.6095 2.6123 3.4849 3.4878 k = 0.0000 0.2639 0.3536 ( 4448 PWs) bands (ev): -17.8580 -17.8580 -16.8114 -16.8114 -6.0472 -6.0014 -5.8597 -5.7933 -5.7079 -5.6999 -5.1818 -5.1758 -5.1031 -5.1030 -5.0493 -5.0427 2.6484 2.6512 3.5525 3.5554 k = 0.0000 0.2778 0.3536 ( 4448 PWs) bands (ev): -17.8560 -17.8560 -16.8121 -16.8121 -6.0571 -6.0129 -5.8679 -5.8048 -5.6996 -5.6927 -5.1764 -5.1704 -5.1106 -5.1100 -5.0507 -5.0440 2.6893 2.6921 3.6221 3.6250 k = 0.0000 0.2917 0.3536 ( 4448 PWs) bands (ev): -17.8540 -17.8540 -16.8127 -16.8127 -6.0664 -6.0240 -5.8764 -5.8166 -5.6911 -5.6851 -5.1714 -5.1654 -5.1182 -5.1169 -5.0519 -5.0452 2.7322 2.7351 3.6935 3.6963 k = 0.0000 0.3056 0.3536 ( 4436 PWs) bands (ev): -17.8521 -17.8521 -16.8134 -16.8134 -6.0752 -6.0345 -5.8852 -5.8286 -5.6824 -5.6772 -5.1670 -5.1607 -5.1258 -5.1235 -5.0528 -5.0461 2.7771 2.7800 3.7663 3.7691 k = 0.0000 0.3194 0.3536 ( 4440 PWs) bands (ev): -17.8502 -17.8502 -16.8140 -16.8140 -6.0834 -6.0445 -5.8939 -5.8407 -5.6737 -5.6692 -5.1636 -5.1567 -5.1329 -5.1294 -5.0534 -5.0469 2.8240 2.8269 3.8402 3.8428 k = 0.0000 0.3333 0.3536 ( 4452 PWs) bands (ev): -17.8484 -17.8484 -16.8146 -16.8146 -6.0908 -6.0540 -5.9025 -5.8526 -5.6650 -5.6611 -5.1620 -5.1544 -5.1386 -5.1339 -5.0539 -5.0475 2.8729 2.8758 3.9147 3.9172 k = 0.0000 0.3472 0.3536 ( 4444 PWs) bands (ev): -17.8467 -17.8467 -16.8152 -16.8152 -6.0976 -6.0629 -5.9108 -5.8644 -5.6564 -5.6530 -5.1630 -5.1562 -5.1403 -5.1359 -5.0541 -5.0481 2.9237 2.9265 3.9892 3.9915 k = 0.0000 0.3611 0.3536 ( 4444 PWs) bands (ev): -17.8450 -17.8450 -16.8157 -16.8157 -6.1036 -6.0712 -5.9187 -5.8758 -5.6480 -5.6451 -5.1667 -5.1618 -5.1385 -5.1355 -5.0542 -5.0485 2.9764 2.9792 4.0626 4.0646 k = 0.0000 0.3750 0.3536 ( 4452 PWs) bands (ev): -17.8435 -17.8435 -16.8163 -16.8162 -6.1089 -6.0790 -5.9260 -5.8867 -5.6399 -5.6374 -5.1719 -5.1684 -5.1356 -5.1336 -5.0542 -5.0489 3.0309 3.0337 4.1327 4.1340 k = 0.0000 0.3889 0.3536 ( 4442 PWs) bands (ev): -17.8421 -17.8421 -16.8167 -16.8167 -6.1134 -6.0861 -5.9326 -5.8971 -5.6323 -5.6301 -5.1776 -5.1750 -5.1325 -5.1312 -5.0540 -5.0492 3.0871 3.0898 4.1923 4.1925 k = 0.0000 0.4028 0.3536 ( 4442 PWs) bands (ev): -17.8408 -17.8408 -16.8172 -16.8171 -6.1172 -6.0927 -5.9384 -5.9069 -5.6251 -5.6233 -5.1834 -5.1814 -5.1297 -5.1288 -5.0538 -5.0495 3.1448 3.1474 4.2158 4.2169 k = 0.0000 0.4167 0.3536 ( 4446 PWs) bands (ev): -17.8397 -17.8397 -16.8175 -16.8175 -6.1201 -6.0987 -5.9433 -5.9159 -5.6186 -5.6171 -5.1888 -5.1873 -5.1272 -5.1264 -5.0535 -5.0497 3.2037 3.2062 4.1778 4.1782 k = 0.0000 0.4306 0.3536 ( 4454 PWs) bands (ev): -17.8388 -17.8388 -16.8179 -16.8179 -6.1222 -6.1040 -5.9472 -5.9240 -5.6129 -5.6116 -5.1937 -5.1926 -5.1250 -5.1244 -5.0532 -5.0500 3.2633 3.2657 4.1093 4.1098 k = 0.0000 0.4444 0.3536 ( 4458 PWs) bands (ev): -17.8380 -17.8380 -16.8181 -16.8181 -6.1236 -6.1088 -5.9500 -5.9313 -5.6080 -5.6070 -5.1979 -5.1971 -5.1231 -5.1227 -5.0529 -5.0503 3.3226 3.3248 4.0357 4.0366 k = 0.0000 0.4583 0.3536 ( 4454 PWs) bands (ev): -17.8374 -17.8374 -16.8183 -16.8183 -6.1242 -6.1130 -5.9517 -5.9375 -5.6040 -5.6033 -5.2013 -5.2007 -5.1216 -5.1213 -5.0525 -5.0505 3.3799 3.3819 3.9654 3.9665 k = 0.0000 0.4722 0.3536 ( 4470 PWs) bands (ev): -17.8369 -17.8369 -16.8185 -16.8185 -6.1241 -6.1165 -5.9523 -5.9427 -5.6011 -5.6006 -5.2038 -5.2034 -5.1206 -5.1204 -5.0522 -5.0508 3.4316 3.4332 3.9040 3.9050 k = 0.0000 0.4861 0.3536 ( 4486 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1232 -6.1194 -5.9516 -5.9469 -5.5993 -5.5990 -5.2053 -5.2051 -5.1199 -5.1198 -5.0518 -5.0511 3.4707 3.4716 3.8592 3.8599 k = 0.0000 0.5000 0.3536 ( 4504 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1217 -6.1217 -5.9498 -5.9498 -5.5986 -5.5986 -5.2057 -5.2057 -5.1197 -5.1197 -5.0515 -5.0515 3.4863 3.4863 3.8424 3.8424 k = 0.0000 0.5000 0.3536 ( 4504 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1217 -6.1217 -5.9498 -5.9498 -5.5986 -5.5986 -5.2057 -5.2057 -5.1197 -5.1197 -5.0515 -5.0515 3.4863 3.4863 3.8424 3.8424 k = 0.0139 0.5000 0.3536 ( 4496 PWs) bands (ev): -17.8365 -17.8365 -16.8186 -16.8186 -6.1222 -6.1215 -5.9517 -5.9481 -5.6036 -5.5955 -5.2071 -5.2053 -5.1213 -5.1171 -5.0519 -5.0503 3.4877 3.4877 3.8436 3.8440 k = 0.0278 0.5000 0.3536 ( 4460 PWs) bands (ev): -17.8364 -17.8364 -16.8185 -16.8185 -6.1229 -6.1215 -5.9535 -5.9463 -5.6106 -5.5945 -5.2095 -5.2058 -5.1218 -5.1135 -5.0514 -5.0483 3.4918 3.4920 3.8476 3.8484 k = 0.0417 0.5000 0.3536 ( 4456 PWs) bands (ev): -17.8361 -17.8361 -16.8183 -16.8183 -6.1238 -6.1218 -5.9555 -5.9447 -5.6194 -5.5955 -5.2126 -5.2073 -5.1212 -5.1091 -5.0501 -5.0456 3.4988 3.4990 3.8544 3.8556 k = 0.0556 0.5000 0.3536 ( 4444 PWs) bands (ev): -17.8358 -17.8358 -16.8181 -16.8181 -6.1250 -6.1223 -5.9576 -5.9431 -5.6297 -5.5983 -5.2165 -5.2097 -5.1197 -5.1040 -5.0482 -5.0425 3.5086 3.5088 3.8639 3.8655 k = 0.0694 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8354 -17.8354 -16.8179 -16.8179 -6.1265 -6.1232 -5.9599 -5.9417 -5.6413 -5.6027 -5.2208 -5.2127 -5.1174 -5.0985 -5.0458 -5.0390 3.5211 3.5214 3.8761 3.8781 k = 0.0833 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8349 -17.8349 -16.8175 -16.8175 -6.1282 -6.1243 -5.9626 -5.9406 -5.6539 -5.6084 -5.2255 -5.2163 -5.1142 -5.0926 -5.0429 -5.0353 3.5364 3.5367 3.8908 3.8932 k = 0.0972 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8344 -17.8344 -16.8171 -16.8171 -6.1302 -6.1256 -5.9656 -5.9399 -5.6671 -5.6152 -5.2303 -5.2202 -5.1105 -5.0865 -5.0398 -5.0315 3.5544 3.5547 3.9080 3.9107 k = 0.1111 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8338 -17.8338 -16.8167 -16.8167 -6.1324 -6.1273 -5.9692 -5.9398 -5.6806 -5.6228 -5.2352 -5.2243 -5.1064 -5.0804 -5.0366 -5.0277 3.5750 3.5754 3.9274 3.9304 k = 0.1250 0.5000 0.3536 ( 4444 PWs) bands (ev): -17.8331 -17.8331 -16.8162 -16.8162 -6.1350 -6.1293 -5.9734 -5.9405 -5.6939 -5.6307 -5.2400 -5.2285 -5.1020 -5.0743 -5.0333 -5.0241 3.5982 3.5987 3.9491 3.9524 k = 0.1389 0.5000 0.3536 ( 4444 PWs) bands (ev): -17.8323 -17.8323 -16.8157 -16.8157 -6.1378 -6.1316 -5.9783 -5.9422 -5.7066 -5.6387 -5.2445 -5.2326 -5.0975 -5.0685 -5.0303 -5.0207 3.6240 3.6245 3.9728 3.9764 k = 0.1528 0.5000 0.3536 ( 4452 PWs) bands (ev): -17.8315 -17.8315 -16.8151 -16.8151 -6.1409 -6.1342 -5.9840 -5.9454 -5.7183 -5.6465 -5.2488 -5.2364 -5.0930 -5.0630 -5.0274 -5.0175 3.6523 3.6528 3.9985 4.0023 k = 0.1667 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8306 -17.8306 -16.8145 -16.8145 -6.1442 -6.1371 -5.9906 -5.9501 -5.7284 -5.6538 -5.2526 -5.2399 -5.0886 -5.0579 -5.0248 -5.0148 3.6830 3.6836 4.0260 4.0299 k = 0.1806 0.5000 0.3536 ( 4460 PWs) bands (ev): -17.8297 -17.8297 -16.8139 -16.8139 -6.1479 -6.1403 -5.9981 -5.9566 -5.7368 -5.6604 -5.2560 -5.2431 -5.0844 -5.0533 -5.0226 -5.0125 3.7161 3.7167 4.0551 4.0592 k = 0.1944 0.5000 0.3536 ( 4456 PWs) bands (ev): -17.8287 -17.8287 -16.8132 -16.8132 -6.1518 -6.1438 -6.0066 -5.9651 -5.7430 -5.6660 -5.2589 -5.2458 -5.0805 -5.0491 -5.0207 -5.0106 3.7514 3.7521 4.0858 4.0901 k = 0.2083 0.5000 0.3536 ( 4456 PWs) bands (ev): -17.8277 -17.8277 -16.8126 -16.8126 -6.1560 -6.1476 -6.0160 -5.9754 -5.7471 -5.6707 -5.2611 -5.2479 -5.0770 -5.0455 -5.0193 -5.0091 3.7889 3.7897 4.1180 4.1223 k = 0.2222 0.5000 0.3536 ( 4456 PWs) bands (ev): -17.8267 -17.8267 -16.8119 -16.8119 -6.1604 -6.1516 -6.0263 -5.9874 -5.7492 -5.6744 -5.2627 -5.2495 -5.0738 -5.0424 -5.0184 -5.0082 3.8285 3.8293 4.1515 4.1559 k = 0.2361 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8257 -17.8257 -16.8111 -16.8111 -6.1651 -6.1559 -6.0372 -6.0008 -5.7494 -5.6769 -5.2637 -5.2505 -5.0710 -5.0399 -5.0179 -5.0078 3.8701 3.8710 4.1863 4.1907 k = 0.2500 0.5000 0.3536 ( 4452 PWs) bands (ev): -17.8246 -17.8246 -16.8104 -16.8104 -6.1700 -6.1605 -6.0488 -6.0152 -5.7480 -5.6785 -5.2640 -5.2509 -5.0686 -5.0380 -5.0179 -5.0079 3.9136 3.9145 4.2222 4.2267 k = 0.2639 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8236 -17.8236 -16.8097 -16.8097 -6.1750 -6.1652 -6.0607 -6.0303 -5.7452 -5.6792 -5.2637 -5.2506 -5.0666 -5.0366 -5.0184 -5.0085 3.9589 3.9597 4.2592 4.2636 k = 0.2778 0.5000 0.3536 ( 4456 PWs) bands (ev): -17.8225 -17.8225 -16.8090 -16.8090 -6.1803 -6.1701 -6.0728 -6.0457 -5.7414 -5.6790 -5.2628 -5.2499 -5.0651 -5.0357 -5.0193 -5.0096 4.0057 4.0066 4.2971 4.3015 k = 0.2917 0.5000 0.3536 ( 4452 PWs) bands (ev): -17.8215 -17.8215 -16.8083 -16.8083 -6.1857 -6.1752 -6.0849 -6.0611 -5.7367 -5.6782 -5.2612 -5.2485 -5.0638 -5.0354 -5.0207 -5.0111 4.0540 4.0550 4.3359 4.3403 k = 0.3056 0.5000 0.3536 ( 4452 PWs) bands (ev): -17.8205 -17.8205 -16.8076 -16.8076 -6.1911 -6.1804 -6.0969 -6.0763 -5.7314 -5.6767 -5.2591 -5.2466 -5.0630 -5.0355 -5.0225 -5.0131 4.1036 4.1046 4.3754 4.3797 k = 0.3194 0.5000 0.3536 ( 4468 PWs) bands (ev): -17.8196 -17.8196 -16.8069 -16.8069 -6.1967 -6.1857 -6.1085 -6.0910 -5.7257 -5.6749 -5.2564 -5.2442 -5.0624 -5.0361 -5.0247 -5.0155 4.1543 4.1554 4.4154 4.4196 k = 0.3333 0.5000 0.3536 ( 4472 PWs) bands (ev): -17.8186 -17.8186 -16.8063 -16.8063 -6.2022 -6.1911 -6.1195 -6.1050 -5.7196 -5.6727 -5.2533 -5.2414 -5.0621 -5.0371 -5.0272 -5.0183 4.2060 4.2070 4.4559 4.4600 k = 0.3472 0.5000 0.3536 ( 4460 PWs) bands (ev): -17.8177 -17.8177 -16.8057 -16.8057 -6.2078 -6.1965 -6.1300 -6.1182 -5.7133 -5.6703 -5.2497 -5.2383 -5.0620 -5.0384 -5.0300 -5.0213 4.2584 4.2594 4.4965 4.5005 k = 0.3611 0.5000 0.3536 ( 4464 PWs) bands (ev): -17.8169 -17.8169 -16.8051 -16.8051 -6.2132 -6.2020 -6.1396 -6.1303 -5.7071 -5.6679 -5.2458 -5.2349 -5.0622 -5.0401 -5.0329 -5.0246 4.3113 4.3123 4.5371 4.5410 k = 0.3750 0.5000 0.3536 ( 4460 PWs) bands (ev): -17.8161 -17.8161 -16.8046 -16.8046 -6.2185 -6.2075 -6.1484 -6.1413 -5.7008 -5.6656 -5.2416 -5.2313 -5.0624 -5.0421 -5.0360 -5.0281 4.3644 4.3655 4.5773 4.5810 k = 0.3889 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8154 -17.8154 -16.8041 -16.8041 -6.2235 -6.2130 -6.1563 -6.1510 -5.6948 -5.6634 -5.2373 -5.2276 -5.0628 -5.0443 -5.0390 -5.0315 4.4174 4.4185 4.6168 4.6203 k = 0.4028 0.5000 0.3536 ( 4452 PWs) bands (ev): -17.8148 -17.8148 -16.8037 -16.8037 -6.2282 -6.2183 -6.1633 -6.1594 -5.6889 -5.6614 -5.2329 -5.2240 -5.0632 -5.0467 -5.0419 -5.0349 4.4702 4.4713 4.6550 4.6583 k = 0.4167 0.5000 0.3536 ( 4460 PWs) bands (ev): -17.8142 -17.8142 -16.8033 -16.8033 -6.2324 -6.2235 -6.1692 -6.1666 -5.6835 -5.6598 -5.2287 -5.2206 -5.0636 -5.0494 -5.0446 -5.0382 4.5223 4.5234 4.6913 4.6943 k = 0.4306 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8137 -17.8137 -16.8030 -16.8030 -6.2360 -6.2282 -6.1742 -6.1725 -5.6784 -5.6586 -5.2245 -5.2175 -5.0640 -5.0521 -5.0469 -5.0411 4.5735 4.5746 4.7249 4.7275 k = 0.4444 0.5000 0.3536 ( 4452 PWs) bands (ev): -17.8133 -17.8133 -16.8027 -16.8027 -6.2390 -6.2326 -6.1783 -6.1772 -5.6738 -5.6579 -5.2207 -5.2149 -5.0644 -5.0548 -5.0487 -5.0437 4.6234 4.6245 4.7549 4.7571 k = 0.4583 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8130 -17.8130 -16.8025 -16.8025 -6.2412 -6.2363 -6.1814 -6.1807 -5.6697 -5.6578 -5.2174 -5.2129 -5.0645 -5.0574 -5.0499 -5.0460 4.6718 4.6729 4.7801 4.7819 k = 0.4722 0.5000 0.3536 ( 4448 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2426 -6.2392 -6.1836 -6.1833 -5.6661 -5.6582 -5.2147 -5.2116 -5.0645 -5.0597 -5.0506 -5.0478 4.7183 4.7194 4.7994 4.8006 k = 0.4861 0.5000 0.3536 ( 4444 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2431 -6.2414 -6.1849 -6.1848 -5.6632 -5.6592 -5.2126 -5.2111 -5.0640 -5.0616 -5.0506 -5.0492 4.7624 4.7634 4.8116 4.8123 k = 0.5000 0.5000 0.3536 ( 4416 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2427 -6.2427 -6.1853 -6.1853 -5.6609 -5.6609 -5.2114 -5.2114 -5.0630 -5.0630 -5.0502 -5.0502 4.7969 4.7969 4.8160 4.8161 k = 0.5000 0.5000 0.3536 ( 4416 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2427 -6.2427 -6.1853 -6.1853 -5.6609 -5.6609 -5.2114 -5.2114 -5.0630 -5.0630 -5.0502 -5.0502 4.7969 4.7969 4.8160 4.8161 k = 0.4900 0.4900 0.3536 ( 4446 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2431 -6.2414 -6.1849 -6.1847 -5.6633 -5.6592 -5.2127 -5.2111 -5.0640 -5.0616 -5.0506 -5.0492 4.7596 4.7603 4.8172 4.8172 k = 0.4800 0.4800 0.3536 ( 4446 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2425 -6.2391 -6.1835 -6.1832 -5.6662 -5.6582 -5.2148 -5.2115 -5.0644 -5.0598 -5.0505 -5.0477 4.7070 4.7073 4.8208 4.8208 k = 0.4700 0.4700 0.3536 ( 4450 PWs) bands (ev): -17.8130 -17.8130 -16.8025 -16.8025 -6.2410 -6.2360 -6.1812 -6.1808 -5.6699 -5.6579 -5.2176 -5.2128 -5.0644 -5.0581 -5.0494 -5.0458 4.6464 4.6467 4.8267 4.8267 k = 0.4600 0.4600 0.3536 ( 4450 PWs) bands (ev): -17.8134 -17.8134 -16.8027 -16.8027 -6.2386 -6.2320 -6.1778 -6.1774 -5.6741 -5.6583 -5.2209 -5.2146 -5.0640 -5.0568 -5.0472 -5.0435 4.5790 4.5797 4.8350 4.8350 k = 0.4500 0.4500 0.3536 ( 4452 PWs) bands (ev): -17.8138 -17.8138 -16.8030 -16.8030 -6.2353 -6.2272 -6.1734 -6.1731 -5.6790 -5.6594 -5.2245 -5.2168 -5.0634 -5.0559 -5.0440 -5.0408 4.5061 4.5073 4.8457 4.8457 k = 0.4400 0.4400 0.3536 ( 4452 PWs) bands (ev): -17.8143 -17.8143 -16.8033 -16.8033 -6.2311 -6.2216 -6.1679 -6.1678 -5.6844 -5.6613 -5.2282 -5.2192 -5.0628 -5.0553 -5.0403 -5.0379 4.4291 4.4307 4.8587 4.8587 k = 0.4300 0.4300 0.3536 ( 4448 PWs) bands (ev): -17.8149 -17.8149 -16.8037 -16.8037 -6.2260 -6.2153 -6.1616 -6.1614 -5.6905 -5.6640 -5.2317 -5.2216 -5.0620 -5.0547 -5.0364 -5.0349 4.3491 4.3509 4.8742 4.8742 k = 0.4200 0.4200 0.3536 ( 4446 PWs) bands (ev): -17.8157 -17.8157 -16.8041 -16.8041 -6.2201 -6.2083 -6.1545 -6.1538 -5.6971 -5.6674 -5.2350 -5.2238 -5.0612 -5.0541 -5.0325 -5.0319 4.2669 4.2690 4.8920 4.8920 k = 0.4100 0.4100 0.3536 ( 4450 PWs) bands (ev): -17.8165 -17.8165 -16.8046 -16.8046 -6.2134 -6.2008 -6.1465 -6.1452 -5.7042 -5.6717 -5.2378 -5.2258 -5.0605 -5.0535 -5.0290 -5.0290 4.1834 4.1858 4.9122 4.9122 k = 0.4000 0.4000 0.3536 ( 4450 PWs) bands (ev): -17.8174 -17.8174 -16.8050 -16.8050 -6.2060 -6.1927 -6.1377 -6.1354 -5.7118 -5.6767 -5.2399 -5.2274 -5.0597 -5.0528 -5.0265 -5.0258 4.0992 4.1018 4.9348 4.9348 k = 0.3900 0.3900 0.3536 ( 4458 PWs) bands (ev): -17.8184 -17.8184 -16.8055 -16.8055 -6.1979 -6.1842 -6.1279 -6.1246 -5.7199 -5.6824 -5.2414 -5.2284 -5.0589 -5.0521 -5.0243 -5.0231 4.0150 4.0178 4.9466 4.9501 k = 0.3800 0.3800 0.3536 ( 4464 PWs) bands (ev): -17.8196 -17.8196 -16.8060 -16.8060 -6.1891 -6.1752 -6.1173 -6.1127 -5.7284 -5.6889 -5.2421 -5.2289 -5.0582 -5.0513 -5.0226 -5.0211 3.9312 3.9341 4.9282 4.9322 k = 0.3700 0.3700 0.3536 ( 4460 PWs) bands (ev): -17.8208 -17.8208 -16.8066 -16.8066 -6.1798 -6.1658 -6.1059 -6.0998 -5.7372 -5.6959 -5.2419 -5.2288 -5.0575 -5.0505 -5.0214 -5.0198 3.8481 3.8511 4.9012 4.9056 k = 0.3600 0.3600 0.3536 ( 4460 PWs) bands (ev): -17.8221 -17.8221 -16.8071 -16.8071 -6.1699 -6.1560 -6.0937 -6.0860 -5.7463 -5.7035 -5.2409 -5.2280 -5.0568 -5.0496 -5.0208 -5.0192 3.7661 3.7692 4.8652 4.8700 k = 0.3500 0.3500 0.3536 ( 4468 PWs) bands (ev): -17.8235 -17.8235 -16.8076 -16.8076 -6.1595 -6.1458 -6.0808 -6.0714 -5.7555 -5.7116 -5.2390 -5.2266 -5.0563 -5.0487 -5.0208 -5.0194 3.6854 3.6886 4.8202 4.8252 k = 0.3400 0.3400 0.3536 ( 4468 PWs) bands (ev): -17.8251 -17.8251 -16.8081 -16.8080 -6.1487 -6.1354 -6.0671 -6.0560 -5.7648 -5.7201 -5.2363 -5.2245 -5.0559 -5.0477 -5.0214 -5.0205 3.6062 3.6095 4.7667 4.7718 k = 0.3300 0.3300 0.3536 ( 4460 PWs) bands (ev): -17.8267 -17.8267 -16.8085 -16.8085 -6.1375 -6.1246 -6.0528 -6.0398 -5.7742 -5.7288 -5.2328 -5.2218 -5.0557 -5.0467 -5.0225 -5.0223 3.5288 3.5322 4.7057 4.7108 k = 0.3200 0.3200 0.3536 ( 4466 PWs) bands (ev): -17.8284 -17.8284 -16.8089 -16.8089 -6.1259 -6.1136 -6.0380 -6.0231 -5.7834 -5.7377 -5.2286 -5.2185 -5.0559 -5.0458 -5.0250 -5.0240 3.4533 3.4567 4.6382 4.6432 k = 0.3100 0.3100 0.3536 ( 4458 PWs) bands (ev): -17.8302 -17.8302 -16.8093 -16.8093 -6.1140 -6.1023 -6.0226 -6.0059 -5.7925 -5.7466 -5.2236 -5.2146 -5.0566 -5.0450 -5.0284 -5.0259 3.3797 3.3832 4.5655 4.5704 k = 0.3000 0.3000 0.3536 ( 4460 PWs) bands (ev): -17.8321 -17.8321 -16.8096 -16.8096 -6.1019 -6.0909 -6.0069 -5.9883 -5.8012 -5.7555 -5.2181 -5.2102 -5.0579 -5.0447 -5.0322 -5.0278 3.3083 3.3118 4.4888 4.4935 k = 0.2900 0.2900 0.3536 ( 4458 PWs) bands (ev): -17.8340 -17.8340 -16.8099 -16.8099 -6.0895 -6.0793 -5.9908 -5.9705 -5.8095 -5.7643 -5.2119 -5.2053 -5.0602 -5.0455 -5.0356 -5.0295 3.2391 3.2425 4.4090 4.4136 k = 0.2800 0.2800 0.3536 ( 4458 PWs) bands (ev): -17.8360 -17.8360 -16.8101 -16.8101 -6.0769 -6.0676 -5.9745 -5.9526 -5.8172 -5.7729 -5.2053 -5.1999 -5.0637 -5.0490 -5.0371 -5.0308 3.1721 3.1756 4.3272 4.3317 k = 0.2700 0.2700 0.3536 ( 4454 PWs) bands (ev): -17.8381 -17.8381 -16.8103 -16.8103 -6.0642 -6.0559 -5.9580 -5.9348 -5.8241 -5.7811 -5.1981 -5.1942 -5.0683 -5.0549 -5.0370 -5.0316 3.1074 3.1109 4.2440 4.2484 k = 0.2600 0.2600 0.3536 ( 4446 PWs) bands (ev): -17.8403 -17.8403 -16.8104 -16.8104 -6.0515 -6.0442 -5.9414 -5.9175 -5.8299 -5.7890 -5.1906 -5.1880 -5.0741 -5.0622 -5.0362 -5.0319 3.0451 3.0486 4.1602 4.1644 k = 0.2500 0.2500 0.3536 ( 4434 PWs) bands (ev): -17.8425 -17.8425 -16.8105 -16.8105 -6.0387 -6.0327 -5.9250 -5.9012 -5.8340 -5.7964 -5.1828 -5.1816 -5.0808 -5.0704 -5.0351 -5.0318 2.9852 2.9887 4.0764 4.0805 k = 0.2400 0.2400 0.3536 ( 4434 PWs) bands (ev): -17.8447 -17.8447 -16.8105 -16.8105 -6.0259 -6.0213 -5.9087 -5.8869 -5.8355 -5.8032 -5.1750 -5.1747 -5.0884 -5.0792 -5.0340 -5.0315 2.9278 2.9312 3.9930 3.9970 k = 0.2300 0.2300 0.3536 ( 4438 PWs) bands (ev): -17.8470 -17.8470 -16.8104 -16.8104 -6.0131 -6.0103 -5.8926 -5.8767 -5.8324 -5.8095 -5.1682 -5.1665 -5.0966 -5.0884 -5.0328 -5.0309 2.8727 2.8761 3.9105 3.9144 k = 0.2200 0.2200 0.3536 ( 4442 PWs) bands (ev): -17.8493 -17.8493 -16.8103 -16.8103 -6.0005 -5.9996 -5.8770 -5.8714 -5.8238 -5.8151 -5.1616 -5.1583 -5.1051 -5.0978 -5.0315 -5.0302 2.8201 2.8235 3.8292 3.8330 k = 0.2100 0.2100 0.3536 ( 4452 PWs) bands (ev): -17.8516 -17.8516 -16.8101 -16.8101 -5.9895 -5.9880 -5.8694 -5.8619 -5.8199 -5.8114 -5.1554 -5.1505 -5.1136 -5.1070 -5.0303 -5.0294 2.7700 2.7733 3.7496 3.7533 k = 0.2000 0.2000 0.3536 ( 4444 PWs) bands (ev): -17.8539 -17.8539 -16.8099 -16.8099 -5.9800 -5.9758 -5.8683 -5.8475 -5.8240 -5.7975 -5.1506 -5.1442 -5.1206 -5.1150 -5.0290 -5.0285 2.7222 2.7255 3.6719 3.6755 k = 0.1900 0.1900 0.3536 ( 4442 PWs) bands (ev): -17.8562 -17.8562 -16.8096 -16.8096 -5.9713 -5.9638 -5.8670 -5.8347 -5.8264 -5.7834 -5.1495 -5.1437 -5.1222 -5.1193 -5.0277 -5.0275 2.6770 2.6802 3.5964 3.5999 k = 0.1800 0.1800 0.3536 ( 4434 PWs) bands (ev): -17.8585 -17.8585 -16.8093 -16.8093 -5.9633 -5.9522 -5.8650 -5.8314 -5.8192 -5.7697 -5.1539 -5.1501 -5.1180 -5.1170 -5.0265 -5.0263 2.6341 2.6373 3.5234 3.5268 k = 0.1700 0.1700 0.3536 ( 4450 PWs) bands (ev): -17.8608 -17.8608 -16.8089 -16.8089 -5.9562 -5.9410 -5.8619 -5.8328 -5.8076 -5.7567 -5.1621 -5.1589 -5.1129 -5.1094 -5.0254 -5.0251 2.5937 2.5968 3.4530 3.4563 k = 0.1600 0.1600 0.3536 ( 4434 PWs) bands (ev): -17.8630 -17.8630 -16.8085 -16.8085 -5.9499 -5.9301 -5.8578 -5.8338 -5.7965 -5.7448 -5.1717 -5.1683 -5.1064 -5.1012 -5.0243 -5.0237 2.5556 2.5586 3.3856 3.3887 k = 0.1500 0.1500 0.3536 ( 4438 PWs) bands (ev): -17.8651 -17.8651 -16.8081 -16.8081 -5.9441 -5.9198 -5.8527 -5.8340 -5.7865 -5.7341 -5.1816 -5.1778 -5.0993 -5.0930 -5.0232 -5.0224 2.5200 2.5229 3.3212 3.3243 k = 0.1400 0.1400 0.3536 ( 4438 PWs) bands (ev): -17.8672 -17.8672 -16.8077 -16.8077 -5.9389 -5.9101 -5.8470 -5.8334 -5.7776 -5.7247 -5.1914 -5.1870 -5.0920 -5.0850 -5.0221 -5.0211 2.4867 2.4895 3.2602 3.2632 k = 0.1300 0.1300 0.3536 ( 4436 PWs) bands (ev): -17.8691 -17.8691 -16.8072 -16.8072 -5.9339 -5.9011 -5.8407 -5.8320 -5.7698 -5.7168 -5.2008 -5.1958 -5.0848 -5.0772 -5.0209 -5.0197 2.4557 2.4584 3.2027 3.2055 k = 0.1200 0.1200 0.3536 ( 4436 PWs) bands (ev): -17.8710 -17.8710 -16.8068 -16.8068 -5.9291 -5.8927 -5.8341 -5.8298 -5.7632 -5.7104 -5.2097 -5.2042 -5.0778 -5.0699 -5.0196 -5.0183 2.4271 2.4297 3.1488 3.1515 k = 0.1100 0.1100 0.3536 ( 4440 PWs) bands (ev): -17.8728 -17.8728 -16.8064 -16.8064 -5.9243 -5.8852 -5.8274 -5.8269 -5.7577 -5.7056 -5.2179 -5.2121 -5.0711 -5.0630 -5.0183 -5.0168 2.4008 2.4032 3.0987 3.1012 k = 0.1000 0.1000 0.3536 ( 4452 PWs) bands (ev): -17.8745 -17.8745 -16.8059 -16.8059 -5.9194 -5.8785 -5.8232 -5.8208 -5.7534 -5.7024 -5.2253 -5.2193 -5.0647 -5.0568 -5.0168 -5.0153 2.3768 2.3791 3.0525 3.0549 k = 0.0900 0.0900 0.3536 ( 4440 PWs) bands (ev): -17.8760 -17.8760 -16.8055 -16.8055 -5.9143 -5.8728 -5.8188 -5.8143 -5.7501 -5.7007 -5.2319 -5.2258 -5.0589 -5.0512 -5.0152 -5.0137 2.3552 2.3573 3.0104 3.0126 k = 0.0800 0.0800 0.3536 ( 4436 PWs) bands (ev): -17.8774 -17.8774 -16.8052 -16.8051 -5.9091 -5.8681 -5.8138 -5.8081 -5.7477 -5.7006 -5.2377 -5.2317 -5.0536 -5.0464 -5.0134 -5.0121 2.3358 2.3377 2.9725 2.9745 k = 0.0700 0.0700 0.3536 ( 4444 PWs) bands (ev): -17.8787 -17.8787 -16.8048 -16.8048 -5.9037 -5.8645 -5.8083 -5.8022 -5.7461 -5.7018 -5.2426 -5.2369 -5.0490 -5.0424 -5.0115 -5.0104 2.3187 2.3204 2.9388 2.9406 k = 0.0600 0.0600 0.3536 ( 4444 PWs) bands (ev): -17.8798 -17.8798 -16.8045 -16.8045 -5.8983 -5.8619 -5.8025 -5.7969 -5.7451 -5.7044 -5.2466 -5.2414 -5.0450 -5.0393 -5.0095 -5.0087 2.3039 2.3054 2.9095 2.9111 k = 0.0500 0.0500 0.3536 ( 4440 PWs) bands (ev): -17.8807 -17.8807 -16.8042 -16.8042 -5.8928 -5.8605 -5.7966 -5.7920 -5.7444 -5.7080 -5.2498 -5.2453 -5.0416 -5.0369 -5.0075 -5.0069 2.2914 2.2926 2.8846 2.8859 k = 0.0400 0.0400 0.3536 ( 4440 PWs) bands (ev): -17.8815 -17.8815 -16.8040 -16.8040 -5.8873 -5.8601 -5.7909 -5.7877 -5.7438 -5.7125 -5.2523 -5.2485 -5.0389 -5.0351 -5.0057 -5.0054 2.2812 2.2822 2.8642 2.8652 k = 0.0300 0.0300 0.3536 ( 4440 PWs) bands (ev): -17.8821 -17.8821 -16.8038 -16.8038 -5.8821 -5.8608 -5.7858 -5.7840 -5.7427 -5.7177 -5.2540 -5.2511 -5.0368 -5.0340 -5.0041 -5.0040 2.2732 2.2740 2.8483 2.8491 k = 0.0200 0.0200 0.3536 ( 4440 PWs) bands (ev): -17.8826 -17.8826 -16.8036 -16.8036 -5.8771 -5.8625 -5.7818 -5.7812 -5.7409 -5.7232 -5.2551 -5.2531 -5.0352 -5.0333 -5.0029 -5.0029 2.2676 2.2681 2.8369 2.8375 k = 0.0100 0.0100 0.3536 ( 4442 PWs) bands (ev): -17.8828 -17.8828 -16.8036 -16.8036 -5.8725 -5.8650 -5.7794 -5.7793 -5.7379 -5.7287 -5.2555 -5.2544 -5.0341 -5.0332 -5.0022 -5.0022 2.2643 2.2646 2.8302 2.8304 k = 0.0000 0.0000 0.3536 ( 4442 PWs) bands (ev): -17.8829 -17.8829 -16.8035 -16.8035 -5.8684 -5.8684 -5.7786 -5.7786 -5.7337 -5.7337 -5.2552 -5.2552 -5.0334 -5.0334 -5.0020 -5.0020 2.2633 2.2633 2.8280 2.8280 k = 0.0000 0.5000-0.0000 ( 4434 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1065 -6.1065 -5.9162 -5.9162 -5.5989 -5.5989 -5.2064 -5.2064 -5.1428 -5.1428 -5.0650 -5.0650 3.1581 3.1581 3.4929 3.4929 k = 0.0000 0.5000 0.0141 ( 4444 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1066 -6.1066 -5.9163 -5.9163 -5.5989 -5.5989 -5.2064 -5.2064 -5.1427 -5.1427 -5.0650 -5.0650 3.1598 3.1598 3.4929 3.4929 k = 0.0000 0.5000 0.0283 ( 4448 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1068 -6.1068 -5.9167 -5.9167 -5.5989 -5.5989 -5.2064 -5.2064 -5.1424 -5.1424 -5.0648 -5.0648 3.1651 3.1651 3.4929 3.4929 k = 0.0000 0.5000 0.0424 ( 4452 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1071 -6.1071 -5.9174 -5.9174 -5.5989 -5.5989 -5.2064 -5.2064 -5.1419 -5.1419 -5.0645 -5.0645 3.1738 3.1738 3.4929 3.4929 k = 0.0000 0.5000 0.0566 ( 4444 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1075 -6.1075 -5.9183 -5.9183 -5.5989 -5.5989 -5.2063 -5.2063 -5.1413 -5.1413 -5.0642 -5.0642 3.1859 3.1859 3.4928 3.4928 k = 0.0000 0.5000 0.0707 ( 4452 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1080 -6.1080 -5.9195 -5.9195 -5.5989 -5.5989 -5.2063 -5.2063 -5.1405 -5.1405 -5.0637 -5.0637 3.2015 3.2015 3.4927 3.4927 k = 0.0000 0.5000 0.0849 ( 4448 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1086 -6.1086 -5.9209 -5.9209 -5.5989 -5.5989 -5.2063 -5.2063 -5.1395 -5.1395 -5.0632 -5.0632 3.2203 3.2203 3.4926 3.4926 k = 0.0000 0.5000 0.0990 ( 4444 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1093 -6.1093 -5.9224 -5.9224 -5.5988 -5.5988 -5.2063 -5.2063 -5.1384 -5.1384 -5.0625 -5.0625 3.2424 3.2424 3.4925 3.4925 k = 0.0000 0.5000 0.1131 ( 4446 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1101 -6.1101 -5.9242 -5.9242 -5.5988 -5.5988 -5.2062 -5.2062 -5.1372 -5.1372 -5.0618 -5.0618 3.2675 3.2675 3.4923 3.4923 k = 0.0000 0.5000 0.1273 ( 4442 PWs) bands (ev): -17.8368 -17.8368 -16.8188 -16.8188 -6.1109 -6.1109 -5.9261 -5.9261 -5.5988 -5.5988 -5.2062 -5.2062 -5.1359 -5.1359 -5.0611 -5.0611 3.2957 3.2957 3.4921 3.4921 k = 0.0000 0.5000 0.1414 ( 4446 PWs) bands (ev): -17.8367 -17.8367 -16.8188 -16.8188 -6.1118 -6.1118 -5.9281 -5.9281 -5.5988 -5.5988 -5.2061 -5.2061 -5.1346 -5.1346 -5.0603 -5.0603 3.3268 3.3268 3.4919 3.4919 k = 0.0000 0.5000 0.1556 ( 4446 PWs) bands (ev): -17.8367 -17.8367 -16.8188 -16.8188 -6.1127 -6.1127 -5.9301 -5.9301 -5.5988 -5.5988 -5.2061 -5.2061 -5.1331 -5.1331 -5.0595 -5.0595 3.3605 3.3605 3.4915 3.4915 k = 0.0000 0.5000 0.1697 ( 4448 PWs) bands (ev): -17.8367 -17.8367 -16.8187 -16.8187 -6.1137 -6.1137 -5.9322 -5.9322 -5.5988 -5.5988 -5.2060 -5.2060 -5.1317 -5.1317 -5.0586 -5.0586 3.3966 3.3966 3.4912 3.4912 k = 0.0000 0.5000 0.1838 ( 4446 PWs) bands (ev): -17.8367 -17.8367 -16.8187 -16.8187 -6.1146 -6.1146 -5.9343 -5.9343 -5.5987 -5.5987 -5.2060 -5.2060 -5.1302 -5.1302 -5.0578 -5.0578 3.4349 3.4349 3.4908 3.4908 k = 0.0000 0.5000 0.1980 ( 4442 PWs) bands (ev): -17.8367 -17.8367 -16.8187 -16.8187 -6.1156 -6.1156 -5.9364 -5.9364 -5.5987 -5.5987 -5.2059 -5.2059 -5.1288 -5.1288 -5.0569 -5.0569 3.4751 3.4751 3.4904 3.4904 k = 0.0000 0.5000 0.2121 ( 4450 PWs) bands (ev): -17.8366 -17.8366 -16.8187 -16.8187 -6.1165 -6.1165 -5.9384 -5.9384 -5.5987 -5.5987 -5.2059 -5.2059 -5.1274 -5.1274 -5.0561 -5.0561 3.4897 3.4897 3.5171 3.5171 k = 0.0000 0.5000 0.2263 ( 4446 PWs) bands (ev): -17.8366 -17.8366 -16.8187 -16.8187 -6.1174 -6.1174 -5.9404 -5.9404 -5.5987 -5.5987 -5.2059 -5.2059 -5.1261 -5.1261 -5.0553 -5.0553 3.4893 3.4893 3.5600 3.5600 k = 0.0000 0.5000 0.2404 ( 4444 PWs) bands (ev): -17.8366 -17.8366 -16.8187 -16.8187 -6.1182 -6.1182 -5.9422 -5.9422 -5.5986 -5.5986 -5.2058 -5.2058 -5.1248 -5.1248 -5.0545 -5.0545 3.4888 3.4888 3.6034 3.6034 k = 0.0000 0.5000 0.2546 ( 4434 PWs) bands (ev): -17.8366 -17.8366 -16.8187 -16.8187 -6.1190 -6.1190 -5.9439 -5.9439 -5.5986 -5.5986 -5.2058 -5.2058 -5.1237 -5.1237 -5.0538 -5.0538 3.4883 3.4883 3.6466 3.6466 k = 0.0000 0.5000 0.2687 ( 4458 PWs) bands (ev): -17.8366 -17.8366 -16.8187 -16.8187 -6.1196 -6.1196 -5.9454 -5.9454 -5.5986 -5.5986 -5.2058 -5.2058 -5.1227 -5.1227 -5.0532 -5.0532 3.4878 3.4878 3.6889 3.6889 k = 0.0000 0.5000 0.2828 ( 4454 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1202 -6.1202 -5.9467 -5.9467 -5.5986 -5.5986 -5.2058 -5.2058 -5.1218 -5.1218 -5.0527 -5.0527 3.4874 3.4874 3.7290 3.7290 k = 0.0000 0.5000 0.2970 ( 4454 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1207 -6.1207 -5.9478 -5.9478 -5.5986 -5.5986 -5.2057 -5.2057 -5.1210 -5.1210 -5.0523 -5.0523 3.4870 3.4870 3.7656 3.7656 k = 0.0000 0.5000 0.3111 ( 4454 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1212 -6.1212 -5.9487 -5.9487 -5.5986 -5.5986 -5.2057 -5.2057 -5.1204 -5.1204 -5.0519 -5.0519 3.4867 3.4867 3.7970 3.7970 k = 0.0000 0.5000 0.3253 ( 4468 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1214 -6.1214 -5.9493 -5.9493 -5.5986 -5.5986 -5.2057 -5.2057 -5.1200 -5.1200 -5.0516 -5.0516 3.4865 3.4865 3.8214 3.8214 k = 0.0000 0.5000 0.3394 ( 4488 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1216 -6.1216 -5.9497 -5.9497 -5.5986 -5.5986 -5.2057 -5.2057 -5.1198 -5.1198 -5.0515 -5.0515 3.4863 3.4863 3.8370 3.8370 k = 0.0000 0.5000 0.3536 ( 4504 PWs) bands (ev): -17.8366 -17.8366 -16.8186 -16.8186 -6.1217 -6.1217 -5.9498 -5.9498 -5.5986 -5.5986 -5.2057 -5.2057 -5.1197 -5.1197 -5.0515 -5.0515 3.4863 3.4863 3.8424 3.8424 k = 0.5000 0.5000-0.0000 ( 4464 PWs) bands (ev): -17.8129 -17.8129 -16.8024 -16.8024 -6.2526 -6.2526 -6.1959 -6.1959 -5.6449 -5.6449 -5.2016 -5.2016 -5.0508 -5.0508 -5.0374 -5.0374 4.3210 4.3210 4.5689 4.5689 k = 0.5000 0.5000 0.0141 ( 4432 PWs) bands (ev): -17.8128 -17.8128 -16.8024 -16.8024 -6.2525 -6.2525 -6.1958 -6.1958 -5.6449 -5.6449 -5.2016 -5.2016 -5.0508 -5.0508 -5.0374 -5.0374 4.3224 4.3224 4.5714 4.5714 k = 0.5000 0.5000 0.0283 ( 4440 PWs) bands (ev): -17.8128 -17.8128 -16.8024 -16.8024 -6.2524 -6.2524 -6.1957 -6.1957 -5.6451 -5.6451 -5.2017 -5.2017 -5.0509 -5.0509 -5.0376 -5.0376 4.3267 4.3267 4.5788 4.5788 k = 0.5000 0.5000 0.0424 ( 4456 PWs) bands (ev): -17.8128 -17.8128 -16.8024 -16.8024 -6.2522 -6.2522 -6.1955 -6.1955 -5.6455 -5.6455 -5.2019 -5.2019 -5.0512 -5.0512 -5.0378 -5.0378 4.3338 4.3338 4.5913 4.5913 k = 0.5000 0.5000 0.0566 ( 4464 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2520 -6.2520 -6.1952 -6.1952 -5.6459 -5.6459 -5.2022 -5.2022 -5.0515 -5.0515 -5.0382 -5.0382 4.3437 4.3437 4.6086 4.6086 k = 0.5000 0.5000 0.0707 ( 4464 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2516 -6.2516 -6.1949 -6.1949 -5.6464 -5.6464 -5.2026 -5.2026 -5.0519 -5.0519 -5.0386 -5.0386 4.3563 4.3563 4.6309 4.6309 k = 0.5000 0.5000 0.0849 ( 4464 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2512 -6.2512 -6.1945 -6.1945 -5.6471 -5.6471 -5.2029 -5.2029 -5.0524 -5.0524 -5.0391 -5.0391 4.3715 4.3715 4.6580 4.6580 k = 0.5000 0.5000 0.0990 ( 4464 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2508 -6.2508 -6.1940 -6.1940 -5.6478 -5.6478 -5.2034 -5.2034 -5.0530 -5.0530 -5.0397 -5.0397 4.3892 4.3892 4.6898 4.6898 k = 0.5000 0.5000 0.1131 ( 4464 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2503 -6.2503 -6.1935 -6.1935 -5.6486 -5.6486 -5.2039 -5.2039 -5.0536 -5.0536 -5.0404 -5.0404 4.4093 4.4093 4.7263 4.7263 k = 0.5000 0.5000 0.1273 ( 4464 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2498 -6.2498 -6.1929 -6.1929 -5.6495 -5.6495 -5.2044 -5.2044 -5.0543 -5.0543 -5.0411 -5.0411 4.4315 4.4315 4.7673 4.7673 k = 0.5000 0.5000 0.1414 ( 4468 PWs) bands (ev): -17.8128 -17.8128 -16.8023 -16.8023 -6.2492 -6.2492 -6.1923 -6.1923 -5.6504 -5.6504 -5.2050 -5.2050 -5.0550 -5.0550 -5.0418 -5.0418 4.4558 4.4558 4.8127 4.8127 k = 0.5000 0.5000 0.1556 ( 4460 PWs) bands (ev): -17.8127 -17.8127 -16.8023 -16.8023 -6.2486 -6.2486 -6.1916 -6.1916 -5.6514 -5.6514 -5.2056 -5.2056 -5.0557 -5.0557 -5.0426 -5.0426 4.4819 4.4819 4.8623 4.8623 k = 0.5000 0.5000 0.1697 ( 4456 PWs) bands (ev): -17.8127 -17.8127 -16.8023 -16.8023 -6.2480 -6.2480 -6.1910 -6.1910 -5.6524 -5.6524 -5.2062 -5.2062 -5.0565 -5.0565 -5.0434 -5.0434 4.5094 4.5094 4.9159 4.9159 k = 0.5000 0.5000 0.1838 ( 4448 PWs) bands (ev): -17.8127 -17.8127 -16.8023 -16.8023 -6.2473 -6.2473 -6.1903 -6.1903 -5.6534 -5.6534 -5.2068 -5.2068 -5.0573 -5.0573 -5.0442 -5.0442 4.5382 4.5382 4.9729 4.9729 k = 0.5000 0.5000 0.1980 ( 4456 PWs) bands (ev): -17.8127 -17.8127 -16.8023 -16.8023 -6.2467 -6.2467 -6.1896 -6.1896 -5.6544 -5.6544 -5.2074 -5.2074 -5.0580 -5.0580 -5.0450 -5.0450 4.5678 4.5678 4.9589 4.9597 k = 0.5000 0.5000 0.2121 ( 4456 PWs) bands (ev): -17.8127 -17.8127 -16.8022 -16.8022 -6.2461 -6.2461 -6.1890 -6.1890 -5.6554 -5.6554 -5.2080 -5.2080 -5.0588 -5.0588 -5.0457 -5.0457 4.5978 4.5978 4.9351 4.9362 k = 0.5000 0.5000 0.2263 ( 4448 PWs) bands (ev): -17.8127 -17.8127 -16.8022 -16.8022 -6.2455 -6.2455 -6.1884 -6.1884 -5.6563 -5.6563 -5.2086 -5.2086 -5.0595 -5.0595 -5.0465 -5.0465 4.6278 4.6278 4.9136 4.9144 k = 0.5000 0.5000 0.2404 ( 4424 PWs) bands (ev): -17.8127 -17.8127 -16.8022 -16.8022 -6.2450 -6.2450 -6.1878 -6.1878 -5.6572 -5.6572 -5.2091 -5.2091 -5.0602 -5.0602 -5.0472 -5.0472 4.6572 4.6572 4.8937 4.8943 k = 0.5000 0.5000 0.2546 ( 4436 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2445 -6.2445 -6.1872 -6.1872 -5.6580 -5.6580 -5.2096 -5.2096 -5.0608 -5.0608 -5.0478 -5.0478 4.6854 4.6854 4.8761 4.8767 k = 0.5000 0.5000 0.2687 ( 4436 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2440 -6.2440 -6.1868 -6.1868 -5.6587 -5.6587 -5.2101 -5.2101 -5.0614 -5.0614 -5.0484 -5.0484 4.7119 4.7119 4.8604 4.8606 k = 0.5000 0.5000 0.2828 ( 4436 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2436 -6.2436 -6.1863 -6.1863 -5.6594 -5.6594 -5.2105 -5.2105 -5.0619 -5.0619 -5.0489 -5.0489 4.7359 4.7359 4.8470 4.8472 k = 0.5000 0.5000 0.2970 ( 4452 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2433 -6.2433 -6.1860 -6.1860 -5.6599 -5.6599 -5.2108 -5.2108 -5.0623 -5.0623 -5.0494 -5.0494 4.7567 4.7567 4.8359 4.8362 k = 0.5000 0.5000 0.3111 ( 4452 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2430 -6.2430 -6.1857 -6.1857 -5.6603 -5.6603 -5.2111 -5.2111 -5.0626 -5.0626 -5.0497 -5.0497 4.7738 4.7738 4.8272 4.8273 k = 0.5000 0.5000 0.3253 ( 4452 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2428 -6.2428 -6.1855 -6.1855 -5.6607 -5.6607 -5.2113 -5.2113 -5.0629 -5.0629 -5.0500 -5.0500 4.7864 4.7864 4.8211 4.8212 k = 0.5000 0.5000 0.3394 ( 4452 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2427 -6.2427 -6.1854 -6.1854 -5.6608 -5.6608 -5.2114 -5.2114 -5.0630 -5.0630 -5.0501 -5.0501 4.7942 4.7942 4.8172 4.8172 k = 0.5000 0.5000 0.3536 ( 4416 PWs) bands (ev): -17.8126 -17.8126 -16.8022 -16.8022 -6.2427 -6.2427 -6.1853 -6.1853 -5.6609 -5.6609 -5.2114 -5.2114 -5.0630 -5.0630 -5.0502 -5.0502 4.7969 4.7969 4.8160 4.8161 Writing output data file NCl.save init_run : 0.78s CPU 0.49s WALL ( 1 calls) electrons : 131.56s CPU 70.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.14s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 131.55s CPU 70.41s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.16s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 328 calls) cegterg : 119.92s CPU 63.32s WALL ( 437 calls) Called by sum_band: Called by *egterg: h_psi : 71.61s CPU 38.37s WALL ( 7000 calls) s_psi : 1.68s CPU 0.91s WALL ( 7000 calls) g_psi : 0.15s CPU 0.09s WALL ( 6235 calls) cdiaghg : 45.46s CPU 23.51s WALL ( 6563 calls) cegterg:over : 3.00s CPU 1.61s WALL ( 6235 calls) cegterg:upda : 3.17s CPU 1.65s WALL ( 6235 calls) cegterg:last : 1.45s CPU 0.76s WALL ( 1055 calls) cdiaghg:chol : 2.49s CPU 1.27s WALL ( 6563 calls) cdiaghg:inve : 0.44s CPU 0.26s WALL ( 6563 calls) cdiaghg:para : 2.71s CPU 1.55s WALL ( 13126 calls) Called by h_psi: h_psi:vloc : 67.52s CPU 36.21s WALL ( 7000 calls) h_psi:vnl : 3.98s CPU 2.10s WALL ( 7000 calls) add_vuspsi : 2.04s CPU 1.08s WALL ( 7000 calls) General routines calbec : 1.87s CPU 0.99s WALL ( 7000 calls) fft : 0.04s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 63.99s CPU 34.38s WALL ( 250468 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.49s CPU 0.48s WALL ( 656 calls) Parallel routines fft_scatter : 30.72s CPU 16.48s WALL ( 250491 calls) PWSCF : 2m20.11s CPU 1m28.97s WALL This run was terminated on: 15:43:16 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=