Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:13:25 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: ./BaZnBO3F.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 35 10 1761 845 134 Max 58 36 11 1766 866 139 Sum 2053 1261 367 63455 30721 4885 bravais-lattice index = 14 lattice parameter (alat) = 9.5730 a.u. unit-cell volume = 641.8954 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 5 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.572955 celldm(2)= 1.000000 celldm(3)= 0.844881 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.844881 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.183599 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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. # 5 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) Zn 12.00 65.40900 Zn( 1.00) F 7.00 18.99840 F( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_3h (-6) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_8 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_9 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_10 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_11 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 G_12 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 imaginary part E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 0.00 0.00 0.87 -0.87 -0.87 0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_8 0.00 0.00 -0.87 0.87 0.87 -0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_9 0.00 0.00 0.87 -0.87 -0.87 0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_10 0.00 0.00 -0.87 0.87 0.87 -0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_11 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 G_12 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E S3 6 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -6 inv. 60 deg rotation - cryst. axis [0,0,-1] E S3^5 5 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -5 inv. 60 deg rotation - cryst. axis [0,0,1] E Cartesian axes number of k points= 318 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0138889 0.0080188 -0.0000000), wk = 0.0031447 k( 3) = ( 0.0277778 0.0160375 -0.0000000), wk = 0.0031447 k( 4) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0031447 k( 5) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0031447 k( 6) = ( 0.0694444 0.0400938 -0.0000000), wk = 0.0031447 k( 7) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0031447 k( 8) = ( 0.0972222 0.0561313 -0.0000000), wk = 0.0031447 k( 9) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0031447 k( 10) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0031447 k( 11) = ( 0.1388889 0.0801875 -0.0000000), wk = 0.0031447 k( 12) = ( 0.1527778 0.0882063 -0.0000000), wk = 0.0031447 k( 13) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0031447 k( 14) = ( 0.1805556 0.1042438 -0.0000000), wk = 0.0031447 k( 15) = ( 0.1944444 0.1122625 -0.0000000), wk = 0.0031447 k( 16) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0031447 k( 17) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0031447 k( 18) = ( 0.2361111 0.1363188 -0.0000000), wk = 0.0031447 k( 19) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0031447 k( 20) = ( 0.2638889 0.1523563 -0.0000000), wk = 0.0031447 k( 21) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0031447 k( 22) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0031447 k( 23) = ( 0.3055556 0.1764126 -0.0000000), wk = 0.0031447 k( 24) = ( 0.3194444 0.1844313 -0.0000000), wk = 0.0031447 k( 25) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0031447 k( 26) = ( 0.3472222 0.2004688 -0.0000000), wk = 0.0031447 k( 27) = ( 0.3611111 0.2084876 -0.0000000), wk = 0.0031447 k( 28) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0031447 k( 29) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0031447 k( 30) = ( 0.4027778 0.2325439 -0.0000000), wk = 0.0031447 k( 31) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0031447 k( 32) = ( 0.4305556 0.2485814 -0.0000000), wk = 0.0031447 k( 33) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0031447 k( 34) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0031447 k( 35) = ( 0.4722222 0.2726376 -0.0000000), wk = 0.0031447 k( 36) = ( 0.4861111 0.2806564 -0.0000000), wk = 0.0031447 k( 37) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031447 k( 38) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031447 k( 39) = ( 0.4920635 0.3024216 -0.0000000), wk = 0.0031447 k( 40) = ( 0.4841270 0.3161680 -0.0000000), wk = 0.0031447 k( 41) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0031447 k( 42) = ( 0.4682540 0.3436609 -0.0000000), wk = 0.0031447 k( 43) = ( 0.4603175 0.3574073 -0.0000000), wk = 0.0031447 k( 44) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0031447 k( 45) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0031447 k( 46) = ( 0.4365079 0.3986466 -0.0000000), wk = 0.0031447 k( 47) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0031447 k( 48) = ( 0.4206349 0.4261395 -0.0000000), wk = 0.0031447 k( 49) = ( 0.4126984 0.4398859 -0.0000000), wk = 0.0031447 k( 50) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0031447 k( 51) = ( 0.3968254 0.4673788 -0.0000000), wk = 0.0031447 k( 52) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0031447 k( 53) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0031447 k( 54) = ( 0.3730159 0.5086181 -0.0000000), wk = 0.0031447 k( 55) = ( 0.3650794 0.5223645 -0.0000000), wk = 0.0031447 k( 56) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0031447 k( 57) = ( 0.3492063 0.5498574 -0.0000000), wk = 0.0031447 k( 58) = ( 0.3412698 0.5636038 -0.0000000), wk = 0.0031447 k( 59) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031447 k( 60) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031447 k( 61) = ( 0.3253968 0.5636038 -0.0000000), wk = 0.0031447 k( 62) = ( 0.3174603 0.5498574 -0.0000000), wk = 0.0031447 k( 63) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0031447 k( 64) = ( 0.3015873 0.5223645 -0.0000000), wk = 0.0031447 k( 65) = ( 0.2936508 0.5086181 -0.0000000), wk = 0.0031447 k( 66) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0031447 k( 67) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0031447 k( 68) = ( 0.2698413 0.4673788 -0.0000000), wk = 0.0031447 k( 69) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0031447 k( 70) = ( 0.2539683 0.4398859 -0.0000000), wk = 0.0031447 k( 71) = ( 0.2460317 0.4261395 -0.0000000), wk = 0.0031447 k( 72) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0031447 k( 73) = ( 0.2301587 0.3986466 -0.0000000), wk = 0.0031447 k( 74) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0031447 k( 75) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0031447 k( 76) = ( 0.2063492 0.3574073 -0.0000000), wk = 0.0031447 k( 77) = ( 0.1984127 0.3436609 -0.0000000), wk = 0.0031447 k( 78) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0031447 k( 79) = ( 0.1825397 0.3161680 -0.0000000), wk = 0.0031447 k( 80) = ( 0.1746032 0.3024216 -0.0000000), wk = 0.0031447 k( 81) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0031447 k( 82) = ( 0.1587302 0.2749287 -0.0000000), wk = 0.0031447 k( 83) = ( 0.1507937 0.2611823 -0.0000000), wk = 0.0031447 k( 84) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0031447 k( 85) = ( 0.1349206 0.2336894 -0.0000000), wk = 0.0031447 k( 86) = ( 0.1269841 0.2199430 -0.0000000), wk = 0.0031447 k( 87) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0031447 k( 88) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0031447 k( 89) = ( 0.1031746 0.1787036 -0.0000000), wk = 0.0031447 k( 90) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0031447 k( 91) = ( 0.0873016 0.1512108 -0.0000000), wk = 0.0031447 k( 92) = ( 0.0793651 0.1374644 -0.0000000), wk = 0.0031447 k( 93) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0031447 k( 94) = ( 0.0634921 0.1099715 -0.0000000), wk = 0.0031447 k( 95) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0031447 k( 96) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0031447 k( 97) = ( 0.0396825 0.0687322 -0.0000000), wk = 0.0031447 k( 98) = ( 0.0317460 0.0549857 -0.0000000), wk = 0.0031447 k( 99) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0031447 k( 100) = ( 0.0158730 0.0274929 -0.0000000), wk = 0.0031447 k( 101) = ( 0.0079365 0.0137464 -0.0000000), wk = 0.0031447 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 104) = ( 0.0000000 0.0000000 0.0159946), wk = 0.0031447 k( 105) = ( 0.0000000 0.0000000 0.0319892), wk = 0.0031447 k( 106) = ( 0.0000000 0.0000000 0.0479837), wk = 0.0031447 k( 107) = ( 0.0000000 0.0000000 0.0639783), wk = 0.0031447 k( 108) = ( 0.0000000 0.0000000 0.0799729), wk = 0.0031447 k( 109) = ( 0.0000000 0.0000000 0.0959674), wk = 0.0031447 k( 110) = ( 0.0000000 0.0000000 0.1119620), wk = 0.0031447 k( 111) = ( 0.0000000 0.0000000 0.1279566), wk = 0.0031447 k( 112) = ( 0.0000000 0.0000000 0.1439512), wk = 0.0031447 k( 113) = ( 0.0000000 0.0000000 0.1599458), wk = 0.0031447 k( 114) = ( 0.0000000 0.0000000 0.1759403), wk = 0.0031447 k( 115) = ( 0.0000000 0.0000000 0.1919349), wk = 0.0031447 k( 116) = ( 0.0000000 0.0000000 0.2079295), wk = 0.0031447 k( 117) = ( 0.0000000 0.0000000 0.2239241), wk = 0.0031447 k( 118) = ( 0.0000000 0.0000000 0.2399186), wk = 0.0031447 k( 119) = ( 0.0000000 0.0000000 0.2559132), wk = 0.0031447 k( 120) = ( 0.0000000 0.0000000 0.2719078), wk = 0.0031447 k( 121) = ( 0.0000000 0.0000000 0.2879023), wk = 0.0031447 k( 122) = ( 0.0000000 0.0000000 0.3038969), wk = 0.0031447 k( 123) = ( 0.0000000 0.0000000 0.3198915), wk = 0.0031447 k( 124) = ( 0.0000000 0.0000000 0.3358861), wk = 0.0031447 k( 125) = ( 0.0000000 0.0000000 0.3518807), wk = 0.0031447 k( 126) = ( 0.0000000 0.0000000 0.3678752), wk = 0.0031447 k( 127) = ( 0.0000000 0.0000000 0.3838698), wk = 0.0031447 k( 128) = ( 0.0000000 0.0000000 0.3998644), wk = 0.0031447 k( 129) = ( 0.0000000 0.0000000 0.4158590), wk = 0.0031447 k( 130) = ( 0.0000000 0.0000000 0.4318535), wk = 0.0031447 k( 131) = ( 0.0000000 0.0000000 0.4478481), wk = 0.0031447 k( 132) = ( 0.0000000 0.0000000 0.4638427), wk = 0.0031447 k( 133) = ( 0.0000000 0.0000000 0.4798373), wk = 0.0031447 k( 134) = ( 0.0000000 0.0000000 0.4958318), wk = 0.0031447 k( 135) = ( 0.0000000 0.0000000 0.5118264), wk = 0.0031447 k( 136) = ( 0.0000000 0.0000000 0.5278210), wk = 0.0031447 k( 137) = ( 0.0000000 0.0000000 0.5438156), wk = 0.0031447 k( 138) = ( 0.0000000 0.0000000 0.5598101), wk = 0.0031447 k( 139) = ( 0.0000000 0.0000000 0.5758047), wk = 0.0031447 k( 140) = ( 0.0000000 0.0000000 0.5917993), wk = 0.0031447 k( 141) = ( 0.0000000 0.0000000 0.5917993), wk = 0.0031447 k( 142) = ( 0.0138889 0.0080188 0.5917993), wk = 0.0031447 k( 143) = ( 0.0277778 0.0160375 0.5917993), wk = 0.0031447 k( 144) = ( 0.0416667 0.0240563 0.5917993), wk = 0.0031447 k( 145) = ( 0.0555556 0.0320750 0.5917993), wk = 0.0031447 k( 146) = ( 0.0694444 0.0400938 0.5917993), wk = 0.0031447 k( 147) = ( 0.0833333 0.0481125 0.5917993), wk = 0.0031447 k( 148) = ( 0.0972222 0.0561313 0.5917993), wk = 0.0031447 k( 149) = ( 0.1111111 0.0641500 0.5917993), wk = 0.0031447 k( 150) = ( 0.1250000 0.0721688 0.5917993), wk = 0.0031447 k( 151) = ( 0.1388889 0.0801875 0.5917993), wk = 0.0031447 k( 152) = ( 0.1527778 0.0882063 0.5917993), wk = 0.0031447 k( 153) = ( 0.1666667 0.0962250 0.5917993), wk = 0.0031447 k( 154) = ( 0.1805556 0.1042438 0.5917993), wk = 0.0031447 k( 155) = ( 0.1944444 0.1122625 0.5917993), wk = 0.0031447 k( 156) = ( 0.2083333 0.1202813 0.5917993), wk = 0.0031447 k( 157) = ( 0.2222222 0.1283001 0.5917993), wk = 0.0031447 k( 158) = ( 0.2361111 0.1363188 0.5917993), wk = 0.0031447 k( 159) = ( 0.2500000 0.1443376 0.5917993), wk = 0.0031447 k( 160) = ( 0.2638889 0.1523563 0.5917993), wk = 0.0031447 k( 161) = ( 0.2777778 0.1603751 0.5917993), wk = 0.0031447 k( 162) = ( 0.2916667 0.1683938 0.5917993), wk = 0.0031447 k( 163) = ( 0.3055556 0.1764126 0.5917993), wk = 0.0031447 k( 164) = ( 0.3194444 0.1844313 0.5917993), wk = 0.0031447 k( 165) = ( 0.3333333 0.1924501 0.5917993), wk = 0.0031447 k( 166) = ( 0.3472222 0.2004688 0.5917993), wk = 0.0031447 k( 167) = ( 0.3611111 0.2084876 0.5917993), wk = 0.0031447 k( 168) = ( 0.3750000 0.2165064 0.5917993), wk = 0.0031447 k( 169) = ( 0.3888889 0.2245251 0.5917993), wk = 0.0031447 k( 170) = ( 0.4027778 0.2325439 0.5917993), wk = 0.0031447 k( 171) = ( 0.4166667 0.2405626 0.5917993), wk = 0.0031447 k( 172) = ( 0.4305556 0.2485814 0.5917993), wk = 0.0031447 k( 173) = ( 0.4444444 0.2566001 0.5917993), wk = 0.0031447 k( 174) = ( 0.4583333 0.2646189 0.5917993), wk = 0.0031447 k( 175) = ( 0.4722222 0.2726376 0.5917993), wk = 0.0031447 k( 176) = ( 0.4861111 0.2806564 0.5917993), wk = 0.0031447 k( 177) = ( 0.5000000 0.2886751 0.5917993), wk = 0.0031447 k( 178) = ( 0.5000000 0.2886751 0.5917993), wk = 0.0031447 k( 179) = ( 0.4920635 0.3024216 0.5917993), wk = 0.0031447 k( 180) = ( 0.4841270 0.3161680 0.5917993), wk = 0.0031447 k( 181) = ( 0.4761905 0.3299144 0.5917993), wk = 0.0031447 k( 182) = ( 0.4682540 0.3436609 0.5917993), wk = 0.0031447 k( 183) = ( 0.4603175 0.3574073 0.5917993), wk = 0.0031447 k( 184) = ( 0.4523810 0.3711537 0.5917993), wk = 0.0031447 k( 185) = ( 0.4444444 0.3849002 0.5917993), wk = 0.0031447 k( 186) = ( 0.4365079 0.3986466 0.5917993), wk = 0.0031447 k( 187) = ( 0.4285714 0.4123930 0.5917993), wk = 0.0031447 k( 188) = ( 0.4206349 0.4261395 0.5917993), wk = 0.0031447 k( 189) = ( 0.4126984 0.4398859 0.5917993), wk = 0.0031447 k( 190) = ( 0.4047619 0.4536324 0.5917993), wk = 0.0031447 k( 191) = ( 0.3968254 0.4673788 0.5917993), wk = 0.0031447 k( 192) = ( 0.3888889 0.4811252 0.5917993), wk = 0.0031447 k( 193) = ( 0.3809524 0.4948717 0.5917993), wk = 0.0031447 k( 194) = ( 0.3730159 0.5086181 0.5917993), wk = 0.0031447 k( 195) = ( 0.3650794 0.5223645 0.5917993), wk = 0.0031447 k( 196) = ( 0.3571429 0.5361110 0.5917993), wk = 0.0031447 k( 197) = ( 0.3492063 0.5498574 0.5917993), wk = 0.0031447 k( 198) = ( 0.3412698 0.5636038 0.5917993), wk = 0.0031447 k( 199) = ( 0.3333333 0.5773503 0.5917993), wk = 0.0031447 k( 200) = ( 0.3333333 0.5773503 0.5917993), wk = 0.0031447 k( 201) = ( 0.3253968 0.5636038 0.5917993), wk = 0.0031447 k( 202) = ( 0.3174603 0.5498574 0.5917993), wk = 0.0031447 k( 203) = ( 0.3095238 0.5361110 0.5917993), wk = 0.0031447 k( 204) = ( 0.3015873 0.5223645 0.5917993), wk = 0.0031447 k( 205) = ( 0.2936508 0.5086181 0.5917993), wk = 0.0031447 k( 206) = ( 0.2857143 0.4948717 0.5917993), wk = 0.0031447 k( 207) = ( 0.2777778 0.4811252 0.5917993), wk = 0.0031447 k( 208) = ( 0.2698413 0.4673788 0.5917993), wk = 0.0031447 k( 209) = ( 0.2619048 0.4536324 0.5917993), wk = 0.0031447 k( 210) = ( 0.2539683 0.4398859 0.5917993), wk = 0.0031447 k( 211) = ( 0.2460317 0.4261395 0.5917993), wk = 0.0031447 k( 212) = ( 0.2380952 0.4123931 0.5917993), wk = 0.0031447 k( 213) = ( 0.2301587 0.3986466 0.5917993), wk = 0.0031447 k( 214) = ( 0.2222222 0.3849002 0.5917993), wk = 0.0031447 k( 215) = ( 0.2142857 0.3711537 0.5917993), wk = 0.0031447 k( 216) = ( 0.2063492 0.3574073 0.5917993), wk = 0.0031447 k( 217) = ( 0.1984127 0.3436609 0.5917993), wk = 0.0031447 k( 218) = ( 0.1904762 0.3299144 0.5917993), wk = 0.0031447 k( 219) = ( 0.1825397 0.3161680 0.5917993), wk = 0.0031447 k( 220) = ( 0.1746032 0.3024216 0.5917993), wk = 0.0031447 k( 221) = ( 0.1666667 0.2886751 0.5917993), wk = 0.0031447 k( 222) = ( 0.1587302 0.2749287 0.5917993), wk = 0.0031447 k( 223) = ( 0.1507937 0.2611823 0.5917993), wk = 0.0031447 k( 224) = ( 0.1428571 0.2474358 0.5917993), wk = 0.0031447 k( 225) = ( 0.1349206 0.2336894 0.5917993), wk = 0.0031447 k( 226) = ( 0.1269841 0.2199430 0.5917993), wk = 0.0031447 k( 227) = ( 0.1190476 0.2061965 0.5917993), wk = 0.0031447 k( 228) = ( 0.1111111 0.1924501 0.5917993), wk = 0.0031447 k( 229) = ( 0.1031746 0.1787036 0.5917993), wk = 0.0031447 k( 230) = ( 0.0952381 0.1649572 0.5917993), wk = 0.0031447 k( 231) = ( 0.0873016 0.1512108 0.5917993), wk = 0.0031447 k( 232) = ( 0.0793651 0.1374644 0.5917993), wk = 0.0031447 k( 233) = ( 0.0714286 0.1237179 0.5917993), wk = 0.0031447 k( 234) = ( 0.0634921 0.1099715 0.5917993), wk = 0.0031447 k( 235) = ( 0.0555556 0.0962251 0.5917993), wk = 0.0031447 k( 236) = ( 0.0476191 0.0824786 0.5917993), wk = 0.0031447 k( 237) = ( 0.0396825 0.0687322 0.5917993), wk = 0.0031447 k( 238) = ( 0.0317460 0.0549857 0.5917993), wk = 0.0031447 k( 239) = ( 0.0238095 0.0412393 0.5917993), wk = 0.0031447 k( 240) = ( 0.0158730 0.0274929 0.5917993), wk = 0.0031447 k( 241) = ( 0.0079365 0.0137464 0.5917993), wk = 0.0031447 k( 242) = ( 0.0000000 0.0000000 0.5917993), wk = 0.0031447 k( 243) = ( 0.5000000 0.2886751 0.5917993), wk = 0.0031447 k( 244) = ( 0.5000000 0.2886751 0.5758047), wk = 0.0031447 k( 245) = ( 0.5000000 0.2886751 0.5598101), wk = 0.0031447 k( 246) = ( 0.5000000 0.2886751 0.5438156), wk = 0.0031447 k( 247) = ( 0.5000000 0.2886751 0.5278210), wk = 0.0031447 k( 248) = ( 0.5000000 0.2886751 0.5118264), wk = 0.0031447 k( 249) = ( 0.5000000 0.2886751 0.4958318), wk = 0.0031447 k( 250) = ( 0.5000000 0.2886751 0.4798373), wk = 0.0031447 k( 251) = ( 0.5000000 0.2886751 0.4638427), wk = 0.0031447 k( 252) = ( 0.5000000 0.2886751 0.4478481), wk = 0.0031447 k( 253) = ( 0.5000000 0.2886751 0.4318535), wk = 0.0031447 k( 254) = ( 0.5000000 0.2886751 0.4158590), wk = 0.0031447 k( 255) = ( 0.5000000 0.2886751 0.3998644), wk = 0.0031447 k( 256) = ( 0.5000000 0.2886751 0.3838698), wk = 0.0031447 k( 257) = ( 0.5000000 0.2886751 0.3678752), wk = 0.0031447 k( 258) = ( 0.5000000 0.2886751 0.3518807), wk = 0.0031447 k( 259) = ( 0.5000000 0.2886751 0.3358861), wk = 0.0031447 k( 260) = ( 0.5000000 0.2886751 0.3198915), wk = 0.0031447 k( 261) = ( 0.5000000 0.2886751 0.3038969), wk = 0.0031447 k( 262) = ( 0.5000000 0.2886751 0.2879023), wk = 0.0031447 k( 263) = ( 0.5000000 0.2886751 0.2719078), wk = 0.0031447 k( 264) = ( 0.5000000 0.2886751 0.2559132), wk = 0.0031447 k( 265) = ( 0.5000000 0.2886751 0.2399186), wk = 0.0031447 k( 266) = ( 0.5000000 0.2886751 0.2239241), wk = 0.0031447 k( 267) = ( 0.5000000 0.2886751 0.2079295), wk = 0.0031447 k( 268) = ( 0.5000000 0.2886751 0.1919349), wk = 0.0031447 k( 269) = ( 0.5000000 0.2886751 0.1759403), wk = 0.0031447 k( 270) = ( 0.5000000 0.2886751 0.1599458), wk = 0.0031447 k( 271) = ( 0.5000000 0.2886751 0.1439512), wk = 0.0031447 k( 272) = ( 0.5000000 0.2886751 0.1279566), wk = 0.0031447 k( 273) = ( 0.5000000 0.2886751 0.1119620), wk = 0.0031447 k( 274) = ( 0.5000000 0.2886751 0.0959674), wk = 0.0031447 k( 275) = ( 0.5000000 0.2886751 0.0799729), wk = 0.0031447 k( 276) = ( 0.5000000 0.2886751 0.0639783), wk = 0.0031447 k( 277) = ( 0.5000000 0.2886751 0.0479837), wk = 0.0031447 k( 278) = ( 0.5000000 0.2886751 0.0319892), wk = 0.0031447 k( 279) = ( 0.5000000 0.2886751 0.0159946), wk = 0.0031447 k( 280) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031447 k( 281) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031447 k( 282) = ( 0.3333333 0.5773503 0.0159946), wk = 0.0031447 k( 283) = ( 0.3333333 0.5773503 0.0319892), wk = 0.0031447 k( 284) = ( 0.3333333 0.5773503 0.0479837), wk = 0.0031447 k( 285) = ( 0.3333333 0.5773503 0.0639783), wk = 0.0031447 k( 286) = ( 0.3333333 0.5773503 0.0799729), wk = 0.0031447 k( 287) = ( 0.3333333 0.5773503 0.0959674), wk = 0.0031447 k( 288) = ( 0.3333333 0.5773503 0.1119620), wk = 0.0031447 k( 289) = ( 0.3333333 0.5773503 0.1279566), wk = 0.0031447 k( 290) = ( 0.3333333 0.5773503 0.1439512), wk = 0.0031447 k( 291) = ( 0.3333333 0.5773503 0.1599458), wk = 0.0031447 k( 292) = ( 0.3333333 0.5773503 0.1759403), wk = 0.0031447 k( 293) = ( 0.3333333 0.5773503 0.1919349), wk = 0.0031447 k( 294) = ( 0.3333333 0.5773503 0.2079295), wk = 0.0031447 k( 295) = ( 0.3333333 0.5773503 0.2239241), wk = 0.0031447 k( 296) = ( 0.3333333 0.5773503 0.2399186), wk = 0.0031447 k( 297) = ( 0.3333333 0.5773503 0.2559132), wk = 0.0031447 k( 298) = ( 0.3333333 0.5773503 0.2719078), wk = 0.0031447 k( 299) = ( 0.3333333 0.5773503 0.2879023), wk = 0.0031447 k( 300) = ( 0.3333333 0.5773503 0.3038969), wk = 0.0031447 k( 301) = ( 0.3333333 0.5773503 0.3198915), wk = 0.0031447 k( 302) = ( 0.3333333 0.5773503 0.3358861), wk = 0.0031447 k( 303) = ( 0.3333333 0.5773503 0.3518807), wk = 0.0031447 k( 304) = ( 0.3333333 0.5773503 0.3678752), wk = 0.0031447 k( 305) = ( 0.3333333 0.5773503 0.3838698), wk = 0.0031447 k( 306) = ( 0.3333333 0.5773503 0.3998644), wk = 0.0031447 k( 307) = ( 0.3333333 0.5773503 0.4158590), wk = 0.0031447 k( 308) = ( 0.3333333 0.5773503 0.4318535), wk = 0.0031447 k( 309) = ( 0.3333333 0.5773503 0.4478481), wk = 0.0031447 k( 310) = ( 0.3333333 0.5773503 0.4638427), wk = 0.0031447 k( 311) = ( 0.3333333 0.5773503 0.4798373), wk = 0.0031447 k( 312) = ( 0.3333333 0.5773503 0.4958318), wk = 0.0031447 k( 313) = ( 0.3333333 0.5773503 0.5118264), wk = 0.0031447 k( 314) = ( 0.3333333 0.5773503 0.5278210), wk = 0.0031447 k( 315) = ( 0.3333333 0.5773503 0.5438156), wk = 0.0031447 k( 316) = ( 0.3333333 0.5773503 0.5598101), wk = 0.0031447 k( 317) = ( 0.3333333 0.5773503 0.5758047), wk = 0.0031447 k( 318) = ( 0.3333333 0.5773503 0.5917993), wk = 0.0031447 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0138889 -0.0000000 -0.0000000), wk = 0.0031447 k( 3) = ( 0.0277778 -0.0000000 -0.0000000), wk = 0.0031447 k( 4) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0031447 k( 5) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0031447 k( 6) = ( 0.0694444 -0.0000000 -0.0000000), wk = 0.0031447 k( 7) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0031447 k( 8) = ( 0.0972222 -0.0000000 0.0000000), wk = 0.0031447 k( 9) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0031447 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0031447 k( 11) = ( 0.1388889 -0.0000000 -0.0000000), wk = 0.0031447 k( 12) = ( 0.1527778 -0.0000000 -0.0000000), wk = 0.0031447 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031447 k( 14) = ( 0.1805556 -0.0000000 -0.0000000), wk = 0.0031447 k( 15) = ( 0.1944444 -0.0000000 0.0000000), wk = 0.0031447 k( 16) = ( 0.2083333 -0.0000000 -0.0000000), wk = 0.0031447 k( 17) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0031447 k( 18) = ( 0.2361111 -0.0000000 -0.0000000), wk = 0.0031447 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0031447 k( 20) = ( 0.2638889 -0.0000000 -0.0000000), wk = 0.0031447 k( 21) = ( 0.2777778 -0.0000000 -0.0000000), wk = 0.0031447 k( 22) = ( 0.2916667 -0.0000000 0.0000000), wk = 0.0031447 k( 23) = ( 0.3055556 -0.0000000 -0.0000000), wk = 0.0031447 k( 24) = ( 0.3194444 -0.0000000 -0.0000000), wk = 0.0031447 k( 25) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0031447 k( 26) = ( 0.3472222 -0.0000000 -0.0000000), wk = 0.0031447 k( 27) = ( 0.3611111 -0.0000000 -0.0000000), wk = 0.0031447 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0031447 k( 29) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0031447 k( 30) = ( 0.4027778 -0.0000000 -0.0000000), wk = 0.0031447 k( 31) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0031447 k( 32) = ( 0.4305556 -0.0000000 -0.0000000), wk = 0.0031447 k( 33) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0031447 k( 34) = ( 0.4583333 -0.0000000 0.0000000), wk = 0.0031447 k( 35) = ( 0.4722222 -0.0000000 -0.0000000), wk = 0.0031447 k( 36) = ( 0.4861111 -0.0000000 -0.0000000), wk = 0.0031447 k( 37) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031447 k( 38) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031447 k( 39) = ( 0.4920635 0.0158730 -0.0000000), wk = 0.0031447 k( 40) = ( 0.4841270 0.0317460 -0.0000000), wk = 0.0031447 k( 41) = ( 0.4761905 0.0476190 -0.0000000), wk = 0.0031447 k( 42) = ( 0.4682540 0.0634921 0.0000000), wk = 0.0031447 k( 43) = ( 0.4603175 0.0793651 0.0000000), wk = 0.0031447 k( 44) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0031447 k( 45) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0031447 k( 46) = ( 0.4365079 0.1269841 -0.0000000), wk = 0.0031447 k( 47) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0031447 k( 48) = ( 0.4206349 0.1587302 -0.0000000), wk = 0.0031447 k( 49) = ( 0.4126984 0.1746032 -0.0000000), wk = 0.0031447 k( 50) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0031447 k( 51) = ( 0.3968254 0.2063492 0.0000000), wk = 0.0031447 k( 52) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0031447 k( 53) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0031447 k( 54) = ( 0.3730159 0.2539682 -0.0000000), wk = 0.0031447 k( 55) = ( 0.3650794 0.2698413 -0.0000000), wk = 0.0031447 k( 56) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0031447 k( 57) = ( 0.3492063 0.3015873 -0.0000000), wk = 0.0031447 k( 58) = ( 0.3412698 0.3174603 0.0000000), wk = 0.0031447 k( 59) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031447 k( 60) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031447 k( 61) = ( 0.3253968 0.3253968 -0.0000000), wk = 0.0031447 k( 62) = ( 0.3174603 0.3174603 -0.0000000), wk = 0.0031447 k( 63) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0031447 k( 64) = ( 0.3015873 0.3015873 -0.0000000), wk = 0.0031447 k( 65) = ( 0.2936508 0.2936508 0.0000000), wk = 0.0031447 k( 66) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0031447 k( 67) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0031447 k( 68) = ( 0.2698413 0.2698413 -0.0000000), wk = 0.0031447 k( 69) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0031447 k( 70) = ( 0.2539683 0.2539683 -0.0000000), wk = 0.0031447 k( 71) = ( 0.2460317 0.2460317 -0.0000000), wk = 0.0031447 k( 72) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0031447 k( 73) = ( 0.2301587 0.2301587 -0.0000000), wk = 0.0031447 k( 74) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0031447 k( 75) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0031447 k( 76) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0031447 k( 77) = ( 0.1984127 0.1984127 -0.0000000), wk = 0.0031447 k( 78) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0031447 k( 79) = ( 0.1825397 0.1825397 -0.0000000), wk = 0.0031447 k( 80) = ( 0.1746032 0.1746032 -0.0000000), wk = 0.0031447 k( 81) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031447 k( 82) = ( 0.1587302 0.1587302 -0.0000000), wk = 0.0031447 k( 83) = ( 0.1507937 0.1507937 -0.0000000), wk = 0.0031447 k( 84) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0031447 k( 85) = ( 0.1349206 0.1349206 -0.0000000), wk = 0.0031447 k( 86) = ( 0.1269841 0.1269841 0.0000000), wk = 0.0031447 k( 87) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0031447 k( 88) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0031447 k( 89) = ( 0.1031746 0.1031746 -0.0000000), wk = 0.0031447 k( 90) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0031447 k( 91) = ( 0.0873016 0.0873016 -0.0000000), wk = 0.0031447 k( 92) = ( 0.0793651 0.0793651 -0.0000000), wk = 0.0031447 k( 93) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0031447 k( 94) = ( 0.0634921 0.0634921 0.0000000), wk = 0.0031447 k( 95) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0031447 k( 96) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0031447 k( 97) = ( 0.0396825 0.0396825 -0.0000000), wk = 0.0031447 k( 98) = ( 0.0317460 0.0317460 0.0000000), wk = 0.0031447 k( 99) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0031447 k( 100) = ( 0.0158730 0.0158730 -0.0000000), wk = 0.0031447 k( 101) = ( 0.0079365 0.0079365 -0.0000000), wk = 0.0031447 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 104) = ( 0.0000000 0.0000000 0.0135135), wk = 0.0031447 k( 105) = ( 0.0000000 0.0000000 0.0270270), wk = 0.0031447 k( 106) = ( 0.0000000 0.0000000 0.0405405), wk = 0.0031447 k( 107) = ( 0.0000000 0.0000000 0.0540540), wk = 0.0031447 k( 108) = ( 0.0000000 0.0000000 0.0675676), wk = 0.0031447 k( 109) = ( 0.0000000 0.0000000 0.0810811), wk = 0.0031447 k( 110) = ( 0.0000000 0.0000000 0.0945946), wk = 0.0031447 k( 111) = ( 0.0000000 0.0000000 0.1081081), wk = 0.0031447 k( 112) = ( 0.0000000 0.0000000 0.1216216), wk = 0.0031447 k( 113) = ( 0.0000000 0.0000000 0.1351351), wk = 0.0031447 k( 114) = ( 0.0000000 0.0000000 0.1486486), wk = 0.0031447 k( 115) = ( 0.0000000 0.0000000 0.1621622), wk = 0.0031447 k( 116) = ( 0.0000000 0.0000000 0.1756757), wk = 0.0031447 k( 117) = ( 0.0000000 0.0000000 0.1891892), wk = 0.0031447 k( 118) = ( 0.0000000 0.0000000 0.2027027), wk = 0.0031447 k( 119) = ( 0.0000000 0.0000000 0.2162162), wk = 0.0031447 k( 120) = ( 0.0000000 0.0000000 0.2297297), wk = 0.0031447 k( 121) = ( 0.0000000 0.0000000 0.2432432), wk = 0.0031447 k( 122) = ( 0.0000000 0.0000000 0.2567568), wk = 0.0031447 k( 123) = ( 0.0000000 0.0000000 0.2702703), wk = 0.0031447 k( 124) = ( 0.0000000 0.0000000 0.2837838), wk = 0.0031447 k( 125) = ( 0.0000000 0.0000000 0.2972973), wk = 0.0031447 k( 126) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0031447 k( 127) = ( 0.0000000 0.0000000 0.3243243), wk = 0.0031447 k( 128) = ( 0.0000000 0.0000000 0.3378378), wk = 0.0031447 k( 129) = ( 0.0000000 0.0000000 0.3513513), wk = 0.0031447 k( 130) = ( 0.0000000 0.0000000 0.3648649), wk = 0.0031447 k( 131) = ( 0.0000000 0.0000000 0.3783784), wk = 0.0031447 k( 132) = ( 0.0000000 0.0000000 0.3918919), wk = 0.0031447 k( 133) = ( 0.0000000 0.0000000 0.4054054), wk = 0.0031447 k( 134) = ( 0.0000000 0.0000000 0.4189189), wk = 0.0031447 k( 135) = ( 0.0000000 0.0000000 0.4324324), wk = 0.0031447 k( 136) = ( 0.0000000 0.0000000 0.4459459), wk = 0.0031447 k( 137) = ( 0.0000000 0.0000000 0.4594595), wk = 0.0031447 k( 138) = ( 0.0000000 0.0000000 0.4729730), wk = 0.0031447 k( 139) = ( 0.0000000 0.0000000 0.4864865), wk = 0.0031447 k( 140) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 141) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 142) = ( 0.0138889 -0.0000000 0.5000000), wk = 0.0031447 k( 143) = ( 0.0277778 -0.0000000 0.5000000), wk = 0.0031447 k( 144) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0031447 k( 145) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0031447 k( 146) = ( 0.0694444 -0.0000000 0.5000000), wk = 0.0031447 k( 147) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0031447 k( 148) = ( 0.0972222 -0.0000000 0.5000000), wk = 0.0031447 k( 149) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0031447 k( 150) = ( 0.1250000 -0.0000000 0.5000000), wk = 0.0031447 k( 151) = ( 0.1388889 -0.0000000 0.5000000), wk = 0.0031447 k( 152) = ( 0.1527778 -0.0000000 0.5000000), wk = 0.0031447 k( 153) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0031447 k( 154) = ( 0.1805556 -0.0000000 0.5000000), wk = 0.0031447 k( 155) = ( 0.1944444 -0.0000000 0.5000000), wk = 0.0031447 k( 156) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0031447 k( 157) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0031447 k( 158) = ( 0.2361111 -0.0000000 0.5000000), wk = 0.0031447 k( 159) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0031447 k( 160) = ( 0.2638889 -0.0000000 0.5000000), wk = 0.0031447 k( 161) = ( 0.2777778 -0.0000000 0.5000000), wk = 0.0031447 k( 162) = ( 0.2916667 -0.0000000 0.5000000), wk = 0.0031447 k( 163) = ( 0.3055556 -0.0000000 0.5000000), wk = 0.0031447 k( 164) = ( 0.3194444 -0.0000000 0.5000000), wk = 0.0031447 k( 165) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0031447 k( 166) = ( 0.3472222 -0.0000000 0.5000000), wk = 0.0031447 k( 167) = ( 0.3611111 -0.0000000 0.5000000), wk = 0.0031447 k( 168) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0031447 k( 169) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0031447 k( 170) = ( 0.4027778 -0.0000000 0.5000000), wk = 0.0031447 k( 171) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0031447 k( 172) = ( 0.4305556 -0.0000000 0.5000000), wk = 0.0031447 k( 173) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0031447 k( 174) = ( 0.4583333 -0.0000000 0.5000000), wk = 0.0031447 k( 175) = ( 0.4722222 -0.0000000 0.5000000), wk = 0.0031447 k( 176) = ( 0.4861111 -0.0000000 0.5000000), wk = 0.0031447 k( 177) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0031447 k( 178) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0031447 k( 179) = ( 0.4920635 0.0158730 0.5000000), wk = 0.0031447 k( 180) = ( 0.4841270 0.0317460 0.5000000), wk = 0.0031447 k( 181) = ( 0.4761905 0.0476190 0.5000000), wk = 0.0031447 k( 182) = ( 0.4682540 0.0634921 0.5000000), wk = 0.0031447 k( 183) = ( 0.4603175 0.0793651 0.5000000), wk = 0.0031447 k( 184) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0031447 k( 185) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0031447 k( 186) = ( 0.4365079 0.1269841 0.5000000), wk = 0.0031447 k( 187) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0031447 k( 188) = ( 0.4206349 0.1587302 0.5000000), wk = 0.0031447 k( 189) = ( 0.4126984 0.1746032 0.5000000), wk = 0.0031447 k( 190) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0031447 k( 191) = ( 0.3968254 0.2063492 0.5000000), wk = 0.0031447 k( 192) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0031447 k( 193) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0031447 k( 194) = ( 0.3730159 0.2539682 0.5000000), wk = 0.0031447 k( 195) = ( 0.3650794 0.2698413 0.5000000), wk = 0.0031447 k( 196) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0031447 k( 197) = ( 0.3492063 0.3015873 0.5000000), wk = 0.0031447 k( 198) = ( 0.3412698 0.3174603 0.5000000), wk = 0.0031447 k( 199) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031447 k( 200) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031447 k( 201) = ( 0.3253968 0.3253968 0.5000000), wk = 0.0031447 k( 202) = ( 0.3174603 0.3174603 0.5000000), wk = 0.0031447 k( 203) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0031447 k( 204) = ( 0.3015873 0.3015873 0.5000000), wk = 0.0031447 k( 205) = ( 0.2936508 0.2936508 0.5000000), wk = 0.0031447 k( 206) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0031447 k( 207) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0031447 k( 208) = ( 0.2698413 0.2698413 0.5000000), wk = 0.0031447 k( 209) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0031447 k( 210) = ( 0.2539683 0.2539683 0.5000000), wk = 0.0031447 k( 211) = ( 0.2460317 0.2460317 0.5000000), wk = 0.0031447 k( 212) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0031447 k( 213) = ( 0.2301587 0.2301587 0.5000000), wk = 0.0031447 k( 214) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0031447 k( 215) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0031447 k( 216) = ( 0.2063492 0.2063492 0.5000000), wk = 0.0031447 k( 217) = ( 0.1984127 0.1984127 0.5000000), wk = 0.0031447 k( 218) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0031447 k( 219) = ( 0.1825397 0.1825397 0.5000000), wk = 0.0031447 k( 220) = ( 0.1746032 0.1746032 0.5000000), wk = 0.0031447 k( 221) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0031447 k( 222) = ( 0.1587302 0.1587302 0.5000000), wk = 0.0031447 k( 223) = ( 0.1507937 0.1507937 0.5000000), wk = 0.0031447 k( 224) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0031447 k( 225) = ( 0.1349206 0.1349206 0.5000000), wk = 0.0031447 k( 226) = ( 0.1269841 0.1269841 0.5000000), wk = 0.0031447 k( 227) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0031447 k( 228) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0031447 k( 229) = ( 0.1031746 0.1031746 0.5000000), wk = 0.0031447 k( 230) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0031447 k( 231) = ( 0.0873016 0.0873016 0.5000000), wk = 0.0031447 k( 232) = ( 0.0793651 0.0793651 0.5000000), wk = 0.0031447 k( 233) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0031447 k( 234) = ( 0.0634921 0.0634921 0.5000000), wk = 0.0031447 k( 235) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0031447 k( 236) = ( 0.0476191 0.0476190 0.5000000), wk = 0.0031447 k( 237) = ( 0.0396825 0.0396825 0.5000000), wk = 0.0031447 k( 238) = ( 0.0317460 0.0317460 0.5000000), wk = 0.0031447 k( 239) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0031447 k( 240) = ( 0.0158730 0.0158730 0.5000000), wk = 0.0031447 k( 241) = ( 0.0079365 0.0079365 0.5000000), wk = 0.0031447 k( 242) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 243) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0031447 k( 244) = ( 0.5000000 -0.0000000 0.4864865), wk = 0.0031447 k( 245) = ( 0.5000000 -0.0000000 0.4729730), wk = 0.0031447 k( 246) = ( 0.5000000 -0.0000000 0.4594595), wk = 0.0031447 k( 247) = ( 0.5000000 -0.0000000 0.4459459), wk = 0.0031447 k( 248) = ( 0.5000000 -0.0000000 0.4324324), wk = 0.0031447 k( 249) = ( 0.5000000 -0.0000000 0.4189189), wk = 0.0031447 k( 250) = ( 0.5000000 -0.0000000 0.4054054), wk = 0.0031447 k( 251) = ( 0.5000000 -0.0000000 0.3918919), wk = 0.0031447 k( 252) = ( 0.5000000 -0.0000000 0.3783784), wk = 0.0031447 k( 253) = ( 0.5000000 -0.0000000 0.3648649), wk = 0.0031447 k( 254) = ( 0.5000000 -0.0000000 0.3513513), wk = 0.0031447 k( 255) = ( 0.5000000 -0.0000000 0.3378378), wk = 0.0031447 k( 256) = ( 0.5000000 -0.0000000 0.3243243), wk = 0.0031447 k( 257) = ( 0.5000000 -0.0000000 0.3108108), wk = 0.0031447 k( 258) = ( 0.5000000 -0.0000000 0.2972973), wk = 0.0031447 k( 259) = ( 0.5000000 -0.0000000 0.2837838), wk = 0.0031447 k( 260) = ( 0.5000000 -0.0000000 0.2702703), wk = 0.0031447 k( 261) = ( 0.5000000 -0.0000000 0.2567568), wk = 0.0031447 k( 262) = ( 0.5000000 -0.0000000 0.2432432), wk = 0.0031447 k( 263) = ( 0.5000000 -0.0000000 0.2297297), wk = 0.0031447 k( 264) = ( 0.5000000 -0.0000000 0.2162162), wk = 0.0031447 k( 265) = ( 0.5000000 -0.0000000 0.2027027), wk = 0.0031447 k( 266) = ( 0.5000000 -0.0000000 0.1891892), wk = 0.0031447 k( 267) = ( 0.5000000 -0.0000000 0.1756757), wk = 0.0031447 k( 268) = ( 0.5000000 -0.0000000 0.1621622), wk = 0.0031447 k( 269) = ( 0.5000000 -0.0000000 0.1486486), wk = 0.0031447 k( 270) = ( 0.5000000 -0.0000000 0.1351351), wk = 0.0031447 k( 271) = ( 0.5000000 -0.0000000 0.1216216), wk = 0.0031447 k( 272) = ( 0.5000000 -0.0000000 0.1081081), wk = 0.0031447 k( 273) = ( 0.5000000 -0.0000000 0.0945946), wk = 0.0031447 k( 274) = ( 0.5000000 -0.0000000 0.0810811), wk = 0.0031447 k( 275) = ( 0.5000000 -0.0000000 0.0675676), wk = 0.0031447 k( 276) = ( 0.5000000 -0.0000000 0.0540540), wk = 0.0031447 k( 277) = ( 0.5000000 -0.0000000 0.0405405), wk = 0.0031447 k( 278) = ( 0.5000000 -0.0000000 0.0270270), wk = 0.0031447 k( 279) = ( 0.5000000 -0.0000000 0.0135135), wk = 0.0031447 k( 280) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031447 k( 281) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031447 k( 282) = ( 0.3333333 0.3333333 0.0135135), wk = 0.0031447 k( 283) = ( 0.3333333 0.3333333 0.0270270), wk = 0.0031447 k( 284) = ( 0.3333333 0.3333333 0.0405405), wk = 0.0031447 k( 285) = ( 0.3333333 0.3333333 0.0540540), wk = 0.0031447 k( 286) = ( 0.3333333 0.3333333 0.0675676), wk = 0.0031447 k( 287) = ( 0.3333333 0.3333333 0.0810811), wk = 0.0031447 k( 288) = ( 0.3333333 0.3333333 0.0945946), wk = 0.0031447 k( 289) = ( 0.3333333 0.3333333 0.1081081), wk = 0.0031447 k( 290) = ( 0.3333333 0.3333333 0.1216216), wk = 0.0031447 k( 291) = ( 0.3333333 0.3333333 0.1351351), wk = 0.0031447 k( 292) = ( 0.3333333 0.3333333 0.1486486), wk = 0.0031447 k( 293) = ( 0.3333333 0.3333333 0.1621622), wk = 0.0031447 k( 294) = ( 0.3333333 0.3333333 0.1756757), wk = 0.0031447 k( 295) = ( 0.3333333 0.3333333 0.1891892), wk = 0.0031447 k( 296) = ( 0.3333333 0.3333333 0.2027027), wk = 0.0031447 k( 297) = ( 0.3333333 0.3333333 0.2162162), wk = 0.0031447 k( 298) = ( 0.3333333 0.3333333 0.2297297), wk = 0.0031447 k( 299) = ( 0.3333333 0.3333333 0.2432432), wk = 0.0031447 k( 300) = ( 0.3333333 0.3333333 0.2567568), wk = 0.0031447 k( 301) = ( 0.3333333 0.3333333 0.2702703), wk = 0.0031447 k( 302) = ( 0.3333333 0.3333333 0.2837838), wk = 0.0031447 k( 303) = ( 0.3333333 0.3333333 0.2972973), wk = 0.0031447 k( 304) = ( 0.3333333 0.3333333 0.3108108), wk = 0.0031447 k( 305) = ( 0.3333333 0.3333333 0.3243243), wk = 0.0031447 k( 306) = ( 0.3333333 0.3333333 0.3378378), wk = 0.0031447 k( 307) = ( 0.3333333 0.3333333 0.3513514), wk = 0.0031447 k( 308) = ( 0.3333333 0.3333333 0.3648649), wk = 0.0031447 k( 309) = ( 0.3333333 0.3333333 0.3783784), wk = 0.0031447 k( 310) = ( 0.3333333 0.3333333 0.3918919), wk = 0.0031447 k( 311) = ( 0.3333333 0.3333333 0.4054054), wk = 0.0031447 k( 312) = ( 0.3333333 0.3333333 0.4189189), wk = 0.0031447 k( 313) = ( 0.3333333 0.3333333 0.4324324), wk = 0.0031447 k( 314) = ( 0.3333333 0.3333333 0.4459459), wk = 0.0031447 k( 315) = ( 0.3333333 0.3333333 0.4594595), wk = 0.0031447 k( 316) = ( 0.3333333 0.3333333 0.4729730), wk = 0.0031447 k( 317) = ( 0.3333333 0.3333333 0.4864865), wk = 0.0031447 k( 318) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031447 Dense grid: 63455 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 30721 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 222, 60) NL pseudopotentials 0.24 Mb ( 111, 139) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1763) G-vector shells 0.01 Mb ( 793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 222, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 139, 2, 60) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BaZnBO3F.save/charge-density.dat negative rho (up, down): 1.795E-04 0.000E+00 Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.8 secs Computing kpt #: 3 total cpu time spent up to now is 5.6 secs Computing kpt #: 4 total cpu time spent up to now is 6.4 secs Computing kpt #: 5 total cpu time spent up to now is 7.1 secs Computing kpt #: 6 total cpu time spent up to now is 7.8 secs Computing kpt #: 7 total cpu time spent up to now is 8.6 secs Computing kpt #: 8 total cpu time spent up to now is 9.3 secs Computing kpt #: 9 total cpu time spent up to now is 10.0 secs Computing kpt #: 10 total cpu time spent up to now is 10.7 secs Computing kpt #: 11 total cpu time spent up to now is 11.4 secs Computing kpt #: 12 total cpu time spent up to now is 12.2 secs Computing kpt #: 13 total cpu time spent up to now is 12.8 secs Computing kpt #: 14 total cpu time spent up to now is 13.5 secs Computing kpt #: 15 total cpu time spent up to now is 14.2 secs Computing kpt #: 16 total cpu time spent up to now is 14.8 secs Computing kpt #: 17 total cpu time spent up to now is 15.5 secs Computing kpt #: 18 total cpu time spent up to now is 16.2 secs Computing kpt #: 19 total cpu time spent up to now is 16.9 secs Computing kpt #: 20 total cpu time spent up to now is 17.5 secs Computing kpt #: 21 total cpu time spent up to now is 18.2 secs Computing kpt #: 22 total cpu time spent up to now is 18.9 secs Computing kpt #: 23 total cpu time spent up to now is 19.6 secs Computing kpt #: 24 total cpu time spent up to now is 20.3 secs Computing kpt #: 25 total cpu time spent up to now is 21.0 secs Computing kpt #: 26 total cpu time spent up to now is 21.7 secs Computing kpt #: 27 total cpu time spent up to now is 22.4 secs Computing kpt #: 28 total cpu time spent up to now is 23.2 secs Computing kpt #: 29 total cpu time spent up to now is 23.9 secs Computing kpt #: 30 total cpu time spent up to now is 24.6 secs Computing kpt #: 31 total cpu time spent up to now is 25.4 secs Computing kpt #: 32 total cpu time spent up to now is 26.1 secs Computing kpt #: 33 total cpu time spent up to now is 26.8 secs Computing kpt #: 34 total cpu time spent up to now is 27.5 secs Computing kpt #: 35 total cpu time spent up to now is 28.2 secs Computing kpt #: 36 total cpu time spent up to now is 29.0 secs Computing kpt #: 37 total cpu time spent up to now is 29.8 secs Computing kpt #: 38 total cpu time spent up to now is 30.6 secs Computing kpt #: 39 total cpu time spent up to now is 31.2 secs Computing kpt #: 40 total cpu time spent up to now is 32.0 secs Computing kpt #: 41 total cpu time spent up to now is 32.8 secs Computing kpt #: 42 total cpu time spent up to now is 33.6 secs Computing kpt #: 43 total cpu time spent up to now is 34.5 secs Computing kpt #: 44 total cpu time spent up to now is 35.4 secs Computing kpt #: 45 total cpu time spent up to now is 36.1 secs Computing kpt #: 46 total cpu time spent up to now is 36.8 secs Computing kpt #: 47 total cpu time spent up to now is 37.5 secs Computing kpt #: 48 total cpu time spent up to now is 38.2 secs Computing kpt #: 49 total cpu time spent up to now is 39.0 secs Computing kpt #: 50 total cpu time spent up to now is 39.6 secs Computing kpt #: 51 total cpu time spent up to now is 40.4 secs Computing kpt #: 52 total cpu time spent up to now is 41.1 secs Computing kpt #: 53 total cpu time spent up to now is 41.8 secs Computing kpt #: 54 total cpu time spent up to now is 42.5 secs Computing kpt #: 55 total cpu time spent up to now is 43.3 secs Computing kpt #: 56 total cpu time spent up to now is 44.0 secs Computing kpt #: 57 total cpu time spent up to now is 44.8 secs Computing kpt #: 58 total cpu time spent up to now is 45.6 secs Computing kpt #: 59 total cpu time spent up to now is 46.4 secs Computing kpt #: 60 total cpu time spent up to now is 47.1 secs Computing kpt #: 61 total cpu time spent up to now is 47.9 secs Computing kpt #: 62 total cpu time spent up to now is 48.6 secs Computing kpt #: 63 total cpu time spent up to now is 49.4 secs Computing kpt #: 64 total cpu time spent up to now is 50.1 secs Computing kpt #: 65 total cpu time spent up to now is 50.9 secs Computing kpt #: 66 total cpu time spent up to now is 51.6 secs Computing kpt #: 67 total cpu time spent up to now is 52.3 secs Computing kpt #: 68 total cpu time spent up to now is 53.0 secs Computing kpt #: 69 total cpu time spent up to now is 53.6 secs Computing kpt #: 70 total cpu time spent up to now is 54.4 secs Computing kpt #: 71 total cpu time spent up to now is 55.1 secs Computing kpt #: 72 total cpu time spent up to now is 55.8 secs Computing kpt #: 73 total cpu time spent up to now is 56.4 secs Computing kpt #: 74 total cpu time spent up to now is 57.1 secs Computing kpt #: 75 total cpu time spent up to now is 57.8 secs Computing kpt #: 76 total cpu time spent up to now is 58.5 secs Computing kpt #: 77 total cpu time spent up to now is 59.2 secs Computing kpt #: 78 total cpu time spent up to now is 59.9 secs Computing kpt #: 79 total cpu time spent up to now is 60.6 secs Computing kpt #: 80 total cpu time spent up to now is 61.2 secs Computing kpt #: 81 total cpu time spent up to now is 61.9 secs Computing kpt #: 82 total cpu time spent up to now is 62.6 secs Computing kpt #: 83 total cpu time spent up to now is 63.3 secs Computing kpt #: 84 total cpu time spent up to now is 64.0 secs Computing kpt #: 85 total cpu time spent up to now is 64.8 secs Computing kpt #: 86 total cpu time spent up to now is 65.5 secs Computing kpt #: 87 total cpu time spent up to now is 66.1 secs Computing kpt #: 88 total cpu time spent up to now is 66.8 secs Computing kpt #: 89 total cpu time spent up to now is 67.5 secs Computing kpt #: 90 total cpu time spent up to now is 68.2 secs Computing kpt #: 91 total cpu time spent up to now is 68.8 secs Computing kpt #: 92 total cpu time spent up to now is 69.6 secs Computing kpt #: 93 total cpu time spent up to now is 70.3 secs Computing kpt #: 94 total cpu time spent up to now is 71.0 secs Computing kpt #: 95 total cpu time spent up to now is 71.7 secs Computing kpt #: 96 total cpu time spent up to now is 72.4 secs Computing kpt #: 97 total cpu time spent up to now is 73.1 secs Computing kpt #: 98 total cpu time spent up to now is 73.9 secs Computing kpt #: 99 total cpu time spent up to now is 74.7 secs Computing kpt #: 100 total cpu time spent up to now is 75.4 secs Computing kpt #: 101 total cpu time spent up to now is 76.2 secs Computing kpt #: 102 total cpu time spent up to now is 77.0 secs Computing kpt #: 103 total cpu time spent up to now is 77.7 secs Computing kpt #: 104 total cpu time spent up to now is 78.5 secs Computing kpt #: 105 total cpu time spent up to now is 79.2 secs Computing kpt #: 106 total cpu time spent up to now is 80.0 secs Computing kpt #: 107 total cpu time spent up to now is 80.7 secs Computing kpt #: 108 total cpu time spent up to now is 81.5 secs Computing kpt #: 109 total cpu time spent up to now is 82.2 secs Computing kpt #: 110 total cpu time spent up to now is 83.0 secs Computing kpt #: 111 total cpu time spent up to now is 83.8 secs Computing kpt #: 112 total cpu time spent up to now is 84.5 secs Computing kpt #: 113 total cpu time spent up to now is 85.3 secs Computing kpt #: 114 total cpu time spent up to now is 86.1 secs Computing kpt #: 115 total cpu time spent up to now is 86.8 secs Computing kpt #: 116 total cpu time spent up to now is 87.6 secs Computing kpt #: 117 total cpu time spent up to now is 88.3 secs Computing kpt #: 118 total cpu time spent up to now is 89.0 secs Computing kpt #: 119 total cpu time spent up to now is 89.8 secs Computing kpt #: 120 total cpu time spent up to now is 90.6 secs Computing kpt #: 121 total cpu time spent up to now is 91.3 secs Computing kpt #: 122 total cpu time spent up to now is 92.0 secs Computing kpt #: 123 total cpu time spent up to now is 92.8 secs Computing kpt #: 124 total cpu time spent up to now is 93.5 secs Computing kpt #: 125 total cpu time spent up to now is 94.3 secs Computing kpt #: 126 total cpu time spent up to now is 95.0 secs Computing kpt #: 127 total cpu time spent up to now is 95.8 secs Computing kpt #: 128 total cpu time spent up to now is 96.6 secs Computing kpt #: 129 total cpu time spent up to now is 97.3 secs Computing kpt #: 130 total cpu time spent up to now is 98.0 secs Computing kpt #: 131 total cpu time spent up to now is 98.7 secs Computing kpt #: 132 total cpu time spent up to now is 99.4 secs Computing kpt #: 133 total cpu time spent up to now is 100.1 secs Computing kpt #: 134 total cpu time spent up to now is 100.8 secs Computing kpt #: 135 total cpu time spent up to now is 101.6 secs Computing kpt #: 136 total cpu time spent up to now is 102.3 secs Computing kpt #: 137 total cpu time spent up to now is 103.0 secs Computing kpt #: 138 total cpu time spent up to now is 103.7 secs Computing kpt #: 139 total cpu time spent up to now is 104.4 secs Computing kpt #: 140 total cpu time spent up to now is 105.1 secs Computing kpt #: 141 total cpu time spent up to now is 105.8 secs Computing kpt #: 142 total cpu time spent up to now is 106.5 secs Computing kpt #: 143 total cpu time spent up to now is 107.2 secs Computing kpt #: 144 total cpu time spent up to now is 107.9 secs Computing kpt #: 145 total cpu time spent up to now is 108.6 secs Computing kpt #: 146 total cpu time spent up to now is 109.3 secs Computing kpt #: 147 total cpu time spent up to now is 110.0 secs Computing kpt #: 148 total cpu time spent up to now is 110.7 secs Computing kpt #: 149 total cpu time spent up to now is 111.4 secs Computing kpt #: 150 total cpu time spent up to now is 112.1 secs Computing kpt #: 151 total cpu time spent up to now is 112.7 secs Computing kpt #: 152 total cpu time spent up to now is 113.4 secs Computing kpt #: 153 total cpu time spent up to now is 114.1 secs Computing kpt #: 154 total cpu time spent up to now is 114.8 secs Computing kpt #: 155 total cpu time spent up to now is 115.6 secs Computing kpt #: 156 total cpu time spent up to now is 116.2 secs Computing kpt #: 157 total cpu time spent up to now is 117.0 secs Computing kpt #: 158 total cpu time spent up to now is 117.6 secs Computing kpt #: 159 total cpu time spent up to now is 118.3 secs Computing kpt #: 160 total cpu time spent up to now is 119.0 secs Computing kpt #: 161 total cpu time spent up to now is 119.7 secs Computing kpt #: 162 total cpu time spent up to now is 120.5 secs Computing kpt #: 163 total cpu time spent up to now is 121.2 secs Computing kpt #: 164 total cpu time spent up to now is 121.9 secs Computing kpt #: 165 total cpu time spent up to now is 122.6 secs Computing kpt #: 166 total cpu time spent up to now is 123.4 secs Computing kpt #: 167 total cpu time spent up to now is 124.1 secs Computing kpt #: 168 total cpu time spent up to now is 124.9 secs Computing kpt #: 169 total cpu time spent up to now is 125.6 secs Computing kpt #: 170 total cpu time spent up to now is 126.4 secs Computing kpt #: 171 total cpu time spent up to now is 127.1 secs Computing kpt #: 172 total cpu time spent up to now is 127.9 secs Computing kpt #: 173 total cpu time spent up to now is 128.6 secs Computing kpt #: 174 total cpu time spent up to now is 129.3 secs Computing kpt #: 175 total cpu time spent up to now is 130.1 secs Computing kpt #: 176 total cpu time spent up to now is 130.8 secs Computing kpt #: 177 total cpu time spent up to now is 131.6 secs Computing kpt #: 178 total cpu time spent up to now is 132.3 secs Computing kpt #: 179 total cpu time spent up to now is 133.0 secs Computing kpt #: 180 total cpu time spent up to now is 133.8 secs Computing kpt #: 181 total cpu time spent up to now is 134.5 secs Computing kpt #: 182 total cpu time spent up to now is 135.3 secs Computing kpt #: 183 total cpu time spent up to now is 136.0 secs Computing kpt #: 184 total cpu time spent up to now is 136.7 secs Computing kpt #: 185 total cpu time spent up to now is 137.4 secs Computing kpt #: 186 total cpu time spent up to now is 138.2 secs Computing kpt #: 187 total cpu time spent up to now is 138.9 secs Computing kpt #: 188 total cpu time spent up to now is 139.7 secs Computing kpt #: 189 total cpu time spent up to now is 140.4 secs Computing kpt #: 190 total cpu time spent up to now is 141.1 secs Computing kpt #: 191 total cpu time spent up to now is 141.8 secs Computing kpt #: 192 total cpu time spent up to now is 142.5 secs Computing kpt #: 193 total cpu time spent up to now is 143.2 secs Computing kpt #: 194 total cpu time spent up to now is 144.0 secs Computing kpt #: 195 total cpu time spent up to now is 144.7 secs Computing kpt #: 196 total cpu time spent up to now is 145.5 secs Computing kpt #: 197 total cpu time spent up to now is 146.2 secs Computing kpt #: 198 total cpu time spent up to now is 146.9 secs Computing kpt #: 199 total cpu time spent up to now is 147.7 secs Computing kpt #: 200 total cpu time spent up to now is 148.5 secs Computing kpt #: 201 total cpu time spent up to now is 149.3 secs Computing kpt #: 202 total cpu time spent up to now is 150.0 secs Computing kpt #: 203 total cpu time spent up to now is 150.8 secs Computing kpt #: 204 total cpu time spent up to now is 151.6 secs Computing kpt #: 205 total cpu time spent up to now is 152.3 secs Computing kpt #: 206 total cpu time spent up to now is 153.0 secs Computing kpt #: 207 total cpu time spent up to now is 153.8 secs Computing kpt #: 208 total cpu time spent up to now is 154.5 secs Computing kpt #: 209 total cpu time spent up to now is 155.2 secs Computing kpt #: 210 total cpu time spent up to now is 156.0 secs Computing kpt #: 211 total cpu time spent up to now is 156.7 secs Computing kpt #: 212 total cpu time spent up to now is 157.4 secs Computing kpt #: 213 total cpu time spent up to now is 158.2 secs Computing kpt #: 214 total cpu time spent up to now is 158.9 secs Computing kpt #: 215 total cpu time spent up to now is 159.6 secs Computing kpt #: 216 total cpu time spent up to now is 160.4 secs Computing kpt #: 217 total cpu time spent up to now is 161.1 secs Computing kpt #: 218 total cpu time spent up to now is 161.8 secs Computing kpt #: 219 total cpu time spent up to now is 162.5 secs Computing kpt #: 220 total cpu time spent up to now is 163.2 secs Computing kpt #: 221 total cpu time spent up to now is 163.9 secs Computing kpt #: 222 total cpu time spent up to now is 164.6 secs Computing kpt #: 223 total cpu time spent up to now is 165.3 secs Computing kpt #: 224 total cpu time spent up to now is 166.0 secs Computing kpt #: 225 total cpu time spent up to now is 166.6 secs Computing kpt #: 226 total cpu time spent up to now is 167.3 secs Computing kpt #: 227 total cpu time spent up to now is 168.0 secs Computing kpt #: 228 total cpu time spent up to now is 168.7 secs Computing kpt #: 229 total cpu time spent up to now is 169.4 secs Computing kpt #: 230 total cpu time spent up to now is 170.1 secs Computing kpt #: 231 total cpu time spent up to now is 170.8 secs Computing kpt #: 232 total cpu time spent up to now is 171.5 secs Computing kpt #: 233 total cpu time spent up to now is 172.2 secs Computing kpt #: 234 total cpu time spent up to now is 172.9 secs Computing kpt #: 235 total cpu time spent up to now is 173.6 secs Computing kpt #: 236 total cpu time spent up to now is 174.4 secs Computing kpt #: 237 total cpu time spent up to now is 175.1 secs Computing kpt #: 238 total cpu time spent up to now is 175.8 secs Computing kpt #: 239 total cpu time spent up to now is 176.5 secs Computing kpt #: 240 total cpu time spent up to now is 177.3 secs Computing kpt #: 241 total cpu time spent up to now is 178.0 secs Computing kpt #: 242 total cpu time spent up to now is 178.6 secs Computing kpt #: 243 total cpu time spent up to now is 179.5 secs Computing kpt #: 244 total cpu time spent up to now is 180.2 secs Computing kpt #: 245 total cpu time spent up to now is 181.0 secs Computing kpt #: 246 total cpu time spent up to now is 181.7 secs Computing kpt #: 247 total cpu time spent up to now is 182.5 secs Computing kpt #: 248 total cpu time spent up to now is 183.3 secs Computing kpt #: 249 total cpu time spent up to now is 184.1 secs Computing kpt #: 250 total cpu time spent up to now is 184.9 secs Computing kpt #: 251 total cpu time spent up to now is 185.6 secs Computing kpt #: 252 total cpu time spent up to now is 186.3 secs Computing kpt #: 253 total cpu time spent up to now is 187.1 secs Computing kpt #: 254 total cpu time spent up to now is 187.8 secs Computing kpt #: 255 total cpu time spent up to now is 188.5 secs Computing kpt #: 256 total cpu time spent up to now is 189.3 secs Computing kpt #: 257 total cpu time spent up to now is 190.1 secs Computing kpt #: 258 total cpu time spent up to now is 190.8 secs Computing kpt #: 259 total cpu time spent up to now is 191.6 secs Computing kpt #: 260 total cpu time spent up to now is 192.3 secs Computing kpt #: 261 total cpu time spent up to now is 193.0 secs Computing kpt #: 262 total cpu time spent up to now is 193.8 secs Computing kpt #: 263 total cpu time spent up to now is 194.5 secs Computing kpt #: 264 total cpu time spent up to now is 195.8 secs Computing kpt #: 265 total cpu time spent up to now is 196.5 secs Computing kpt #: 266 total cpu time spent up to now is 197.2 secs Computing kpt #: 267 total cpu time spent up to now is 197.9 secs Computing kpt #: 268 total cpu time spent up to now is 198.6 secs Computing kpt #: 269 total cpu time spent up to now is 199.3 secs Computing kpt #: 270 total cpu time spent up to now is 200.1 secs Computing kpt #: 271 total cpu time spent up to now is 200.8 secs Computing kpt #: 272 total cpu time spent up to now is 201.5 secs Computing kpt #: 273 total cpu time spent up to now is 202.2 secs Computing kpt #: 274 total cpu time spent up to now is 202.9 secs Computing kpt #: 275 total cpu time spent up to now is 203.7 secs Computing kpt #: 276 total cpu time spent up to now is 204.4 secs Computing kpt #: 277 total cpu time spent up to now is 205.1 secs Computing kpt #: 278 total cpu time spent up to now is 205.9 secs Computing kpt #: 279 total cpu time spent up to now is 206.7 secs Computing kpt #: 280 total cpu time spent up to now is 207.4 secs Computing kpt #: 281 total cpu time spent up to now is 208.2 secs Computing kpt #: 282 total cpu time spent up to now is 208.9 secs Computing kpt #: 283 total cpu time spent up to now is 209.7 secs Computing kpt #: 284 total cpu time spent up to now is 210.4 secs Computing kpt #: 285 total cpu time spent up to now is 211.1 secs Computing kpt #: 286 total cpu time spent up to now is 211.8 secs Computing kpt #: 287 total cpu time spent up to now is 212.5 secs Computing kpt #: 288 total cpu time spent up to now is 213.2 secs Computing kpt #: 289 total cpu time spent up to now is 213.9 secs Computing kpt #: 290 total cpu time spent up to now is 214.7 secs Computing kpt #: 291 total cpu time spent up to now is 215.3 secs Computing kpt #: 292 total cpu time spent up to now is 216.0 secs Computing kpt #: 293 total cpu time spent up to now is 216.7 secs Computing kpt #: 294 total cpu time spent up to now is 217.4 secs Computing kpt #: 295 total cpu time spent up to now is 218.1 secs Computing kpt #: 296 total cpu time spent up to now is 218.8 secs Computing kpt #: 297 total cpu time spent up to now is 219.5 secs Computing kpt #: 298 total cpu time spent up to now is 220.2 secs Computing kpt #: 299 total cpu time spent up to now is 220.9 secs Computing kpt #: 300 total cpu time spent up to now is 221.6 secs Computing kpt #: 301 total cpu time spent up to now is 222.3 secs Computing kpt #: 302 total cpu time spent up to now is 223.1 secs Computing kpt #: 303 total cpu time spent up to now is 223.8 secs Computing kpt #: 304 total cpu time spent up to now is 224.5 secs Computing kpt #: 305 total cpu time spent up to now is 225.3 secs Computing kpt #: 306 total cpu time spent up to now is 226.0 secs Computing kpt #: 307 total cpu time spent up to now is 226.7 secs Computing kpt #: 308 total cpu time spent up to now is 227.5 secs Computing kpt #: 309 total cpu time spent up to now is 228.2 secs Computing kpt #: 310 total cpu time spent up to now is 229.0 secs Computing kpt #: 311 total cpu time spent up to now is 229.8 secs Computing kpt #: 312 total cpu time spent up to now is 230.5 secs Computing kpt #: 313 total cpu time spent up to now is 231.3 secs Computing kpt #: 314 total cpu time spent up to now is 232.1 secs Computing kpt #: 315 total cpu time spent up to now is 232.8 secs Computing kpt #: 316 total cpu time spent up to now is 233.6 secs Computing kpt #: 317 total cpu time spent up to now is 234.3 secs Computing kpt #: 318 total cpu time spent up to now is 235.1 secs ethr = 2.00E-08, avg # of iterations = 17.4 total cpu time spent up to now is 235.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3811 PWs) bands (ev): -18.9280 -18.9280 -15.3430 -15.3430 -12.3697 -12.3697 -10.9031 -10.9031 -10.8947 -10.8947 -5.4891 -5.4891 -3.5751 -3.5751 -3.4739 -3.4739 -0.0711 -0.0711 1.1385 1.1385 1.1690 1.1690 1.9740 1.9740 2.0601 2.0601 2.1455 2.1455 2.3473 2.3473 2.3885 2.3885 2.6555 2.6555 3.2567 3.2567 3.2929 3.2929 3.4988 3.4988 4.7462 4.7462 5.0495 5.0495 5.0629 5.0629 5.7446 5.7446 5.7597 5.7597 10.1246 10.1246 12.4565 12.4565 13.1652 13.1652 13.2706 13.2706 14.2058 14.2058 k = 0.0139 0.0080-0.0000 ( 3811 PWs) bands (ev): -18.9280 -18.9280 -15.3431 -15.3431 -12.3696 -12.3696 -10.9032 -10.9032 -10.8948 -10.8948 -5.4890 -5.4890 -3.5750 -3.5750 -3.4738 -3.4738 -0.0706 -0.0706 1.1372 1.1375 1.1683 1.1686 1.9736 1.9736 2.0602 2.0603 2.1456 2.1457 2.3473 2.3474 2.3888 2.3890 2.6566 2.6566 3.2569 3.2569 3.2930 3.2930 3.4982 3.4982 4.7475 4.7475 5.0499 5.0500 5.0634 5.0634 5.7431 5.7431 5.7584 5.7584 10.1277 10.1277 12.4582 12.4582 13.1643 13.1643 13.2697 13.2697 14.1954 14.1954 k = 0.0278 0.0160-0.0000 ( 3809 PWs) bands (ev): -18.9278 -18.9278 -15.3433 -15.3433 -12.3693 -12.3693 -10.9036 -10.9035 -10.8952 -10.8952 -5.4889 -5.4889 -3.5748 -3.5748 -3.4734 -3.4734 -0.0691 -0.0691 1.1327 1.1347 1.1659 1.1680 1.9723 1.9724 2.0607 2.0608 2.1459 2.1463 2.3468 2.3478 2.3898 2.3912 2.6598 2.6599 3.2573 3.2574 3.2934 3.2936 3.4962 3.4962 4.7513 4.7513 5.0508 5.0513 5.0649 5.0653 5.7376 5.7378 5.7551 5.7554 10.1369 10.1369 12.4631 12.4631 13.1615 13.1616 13.2675 13.2675 14.1641 14.1642 k = 0.0417 0.0241-0.0000 ( 3807 PWs) bands (ev): -18.9275 -18.9275 -15.3437 -15.3437 -12.3687 -12.3687 -10.9043 -10.9041 -10.8959 -10.8957 -5.4886 -5.4886 -3.5745 -3.5744 -3.4728 -3.4728 -0.0666 -0.0665 1.1249 1.1308 1.1612 1.1676 1.9701 1.9703 2.0612 2.0618 2.1462 2.1475 2.3455 2.3485 2.3913 2.3956 2.6649 2.6652 3.2579 3.2583 3.2941 3.2945 3.4930 3.4930 4.7575 4.7575 5.0515 5.0528 5.0681 5.0693 5.7269 5.7274 5.7514 5.7520 10.1522 10.1522 12.4713 12.4713 13.1561 13.1562 13.2647 13.2649 14.1213 14.1214 k = 0.0556 0.0321-0.0000 ( 3807 PWs) bands (ev): -18.9272 -18.9272 -15.3443 -15.3443 -12.3679 -12.3679 -10.9054 -10.9049 -10.8968 -10.8963 -5.4882 -5.4882 -3.5740 -3.5740 -3.4721 -3.4720 -0.0631 -0.0630 1.1139 1.1261 1.1539 1.1672 1.9670 1.9676 2.0618 2.0632 2.1463 2.1492 2.3432 2.3492 2.3937 2.4028 2.6718 2.6723 3.2585 3.2595 3.2951 3.2961 3.4885 3.4886 4.7658 4.7659 5.0516 5.0538 5.0735 5.0756 5.7108 5.7116 5.7478 5.7488 10.1733 10.1733 12.4823 12.4824 13.1470 13.1472 13.2628 13.2632 14.0751 14.0752 k = 0.0694 0.0401-0.0000 ( 3811 PWs) bands (ev): -18.9267 -18.9267 -15.3450 -15.3450 -12.3669 -12.3669 -10.9069 -10.9060 -10.8980 -10.8970 -5.4877 -5.4877 -3.5734 -3.5733 -3.4710 -3.4710 -0.0586 -0.0586 1.1002 1.1207 1.1441 1.1666 1.9631 1.9642 2.0624 2.0649 2.1461 2.1514 2.3401 2.3496 2.3976 2.4126 2.6802 2.6809 3.2591 3.2609 3.2965 3.2983 3.4829 3.4830 4.7760 4.7762 5.0512 5.0542 5.0813 5.0842 5.6900 5.6910 5.7442 5.7455 10.2001 10.2002 12.4961 12.4962 13.1336 13.1340 13.2629 13.2636 14.0281 14.0282 k = 0.0833 0.0481-0.0000 ( 3819 PWs) bands (ev): -18.9262 -18.9262 -15.3459 -15.3459 -12.3656 -12.3656 -10.9088 -10.9073 -10.8993 -10.8978 -5.4872 -5.4871 -3.5728 -3.5726 -3.4698 -3.4698 -0.0533 -0.0532 1.0842 1.1148 1.1319 1.1656 1.9584 1.9602 2.0629 2.0670 2.1458 2.1540 2.3365 2.3495 2.4034 2.4250 2.6899 2.6909 3.2596 3.2624 3.2983 3.3012 3.4762 3.4764 4.7877 4.7880 5.0503 5.0541 5.0911 5.0947 5.6650 5.6660 5.7405 5.7421 10.2324 10.2325 12.5121 12.5122 13.1161 13.1165 13.2657 13.2667 13.9814 13.9815 k = 0.0972 0.0561-0.0000 ( 3823 PWs) bands (ev): -18.9255 -18.9255 -15.3469 -15.3469 -12.3642 -12.3642 -10.9112 -10.9091 -10.9006 -10.8985 -5.4865 -5.4864 -3.5720 -3.5718 -3.4684 -3.4683 -0.0471 -0.0470 1.0662 1.1077 1.1183 1.1642 1.9530 1.9557 2.0634 2.0694 2.1452 2.1569 2.3327 2.3486 2.4117 2.4396 2.7006 2.7019 3.2598 3.2640 3.3007 3.3048 3.4686 3.4688 4.8004 4.8009 5.0492 5.0537 5.1028 5.1069 5.6364 5.6373 5.7369 5.7387 10.2699 10.2701 12.5296 12.5299 13.0951 13.0954 13.2714 13.2726 13.9356 13.9357 k = 0.1111 0.0642-0.0000 ( 3805 PWs) bands (ev): -18.9248 -18.9248 -15.3480 -15.3480 -12.3626 -12.3626 -10.9139 -10.9112 -10.9020 -10.8993 -5.4858 -5.4856 -3.5711 -3.5708 -3.4667 -3.4666 -0.0400 -0.0399 1.0467 1.0958 1.1071 1.1623 1.9471 1.9507 2.0637 2.0721 2.1446 2.1600 2.3290 2.3473 2.4225 2.4563 2.7124 2.7137 3.2599 3.2653 3.3038 3.3093 3.4601 3.4605 4.8135 4.8142 5.0479 5.0530 5.1162 5.1207 5.6046 5.6054 5.7335 5.7356 10.3122 10.3125 12.5480 12.5485 13.0719 13.0719 13.2798 13.2813 13.8909 13.8910 k = 0.1250 0.0722-0.0000 ( 3797 PWs) bands (ev): -18.9239 -18.9239 -15.3493 -15.3493 -12.3608 -12.3608 -10.9170 -10.9137 -10.9034 -10.9001 -5.4849 -5.4847 -3.5702 -3.5698 -3.4649 -3.4648 -0.0322 -0.0320 1.0257 1.0779 1.0999 1.1599 1.9405 1.9452 2.0638 2.0749 2.1441 2.1630 2.3255 2.3455 2.4359 2.4747 2.7248 2.7261 3.2596 3.2664 3.3076 3.3145 3.4509 3.4514 4.8263 4.8274 5.0465 5.0521 5.1309 5.1358 5.5704 5.5709 5.7306 5.7330 10.3591 10.3595 12.5661 12.5668 13.0477 13.0482 13.2907 13.2923 13.8475 13.8476 k = 0.1389 0.0802-0.0000 ( 3805 PWs) bands (ev): -18.9230 -18.9230 -15.3507 -15.3507 -12.3588 -12.3588 -10.9204 -10.9166 -10.9047 -10.9009 -5.4840 -5.4838 -3.5692 -3.5686 -3.4629 -3.4627 -0.0238 -0.0234 1.0036 1.0572 1.0938 1.1570 1.9335 1.9392 2.0636 2.0777 2.1436 2.1656 2.3223 2.3435 2.4516 2.4946 2.7379 2.7387 3.2592 3.2671 3.3123 3.3204 3.4411 3.4418 4.8379 4.8394 5.0449 5.0509 5.1469 5.1520 5.5343 5.5344 5.7286 5.7313 10.4101 10.4106 12.5824 12.5836 13.0246 13.0258 13.3038 13.3056 13.8055 13.8056 k = 0.1528 0.0882-0.0000 ( 3813 PWs) bands (ev): -18.9221 -18.9221 -15.3522 -15.3522 -12.3567 -12.3567 -10.9240 -10.9199 -10.9060 -10.9018 -5.4831 -5.4828 -3.5681 -3.5674 -3.4607 -3.4605 -0.0147 -0.0142 0.9806 1.0347 1.0882 1.1537 1.9260 1.9329 2.0632 2.0805 2.1435 2.1680 2.3194 2.3416 2.4696 2.5156 2.7516 2.7517 3.2586 3.2674 3.3178 3.3269 3.4308 3.4317 4.8474 4.8495 5.0432 5.0497 5.1640 5.1691 5.4966 5.4970 5.7279 5.7310 10.4648 10.4655 12.5950 12.5969 13.0048 13.0071 13.3190 13.3209 13.7651 13.7651 k = 0.1667 0.0962-0.0000 ( 3813 PWs) bands (ev): -18.9210 -18.9210 -15.3538 -15.3538 -12.3544 -12.3544 -10.9279 -10.9234 -10.9073 -10.9027 -5.4821 -5.4817 -3.5670 -3.5661 -3.4583 -3.4580 -0.0051 -0.0045 0.9568 1.0110 1.0829 1.1501 1.9181 1.9261 2.0626 2.0833 2.1437 2.1699 2.3170 2.3399 2.4897 2.5376 2.7648 2.7659 3.2577 3.2674 3.3240 3.3340 3.4203 3.4213 4.8538 4.8565 5.0415 5.0483 5.1820 5.1870 5.4583 5.4592 5.7290 5.7324 10.5228 10.5238 12.6020 12.6047 12.9907 12.9943 13.3363 13.3382 13.7263 13.7263 k = 0.1806 0.1042-0.0000 ( 3807 PWs) bands (ev): -18.9200 -18.9200 -15.3555 -15.3555 -12.3520 -12.3520 -10.9321 -10.9273 -10.9085 -10.9037 -5.4810 -5.4805 -3.5659 -3.5648 -3.4558 -3.4555 0.0050 0.0058 0.9326 0.9863 1.0781 1.1463 1.9100 1.9190 2.0619 2.0861 2.1444 2.1714 2.3149 2.3385 2.5116 2.5603 2.7781 2.7808 3.2568 3.2670 3.3308 3.3414 3.4095 3.4109 4.8560 4.8595 5.0397 5.0468 5.2006 5.2055 5.4203 5.4218 5.7324 5.7362 10.5837 10.5848 12.6015 12.6052 12.9843 12.9895 13.3554 13.3573 13.6892 13.6892 k = 0.1944 0.1123-0.0000 ( 3813 PWs) bands (ev): -18.9188 -18.9188 -15.3573 -15.3573 -12.3495 -12.3495 -10.9363 -10.9314 -10.9098 -10.9047 -5.4799 -5.4794 -3.5647 -3.5635 -3.4532 -3.4528 0.0155 0.0164 0.9080 0.9608 1.0736 1.1423 1.9016 1.9116 2.0610 2.0888 2.1456 2.1724 2.3133 2.3373 2.5351 2.5834 2.7915 2.7963 3.2557 3.2663 3.3380 3.3491 3.3988 3.4005 4.8531 4.8574 5.0378 5.0452 5.2197 5.2242 5.3835 5.3854 5.7385 5.7427 10.6469 10.6482 12.5929 12.5975 12.9866 12.9936 13.3764 13.3781 13.6539 13.6539 k = 0.2083 0.1203-0.0000 ( 3819 PWs) bands (ev): -18.9177 -18.9177 -15.3591 -15.3591 -12.3470 -12.3469 -10.9407 -10.9356 -10.9110 -10.9058 -5.4788 -5.4782 -3.5636 -3.5621 -3.4504 -3.4500 0.0262 0.0274 0.8834 0.9350 1.0696 1.1383 1.8930 1.9038 2.0601 2.0914 2.1471 2.1729 2.3120 2.3367 2.5600 2.6066 2.8050 2.8125 3.2544 3.2654 3.3455 3.3565 3.3882 3.3908 4.8443 4.8495 5.0359 5.0435 5.2391 5.2426 5.3487 5.3506 5.7477 5.7522 10.7119 10.7135 12.5770 12.5824 12.9971 13.0061 13.3990 13.4004 13.6206 13.6206 k = 0.2222 0.1283-0.0000 ( 3821 PWs) bands (ev): -18.9165 -18.9165 -15.3609 -15.3609 -12.3443 -12.3443 -10.9452 -10.9400 -10.9122 -10.9069 -5.4777 -5.4769 -3.5624 -3.5607 -3.4476 -3.4471 0.0371 0.0385 0.8588 0.9090 1.0662 1.1342 1.8843 1.8958 2.0593 2.0939 2.1491 2.1731 2.3112 2.3364 2.5858 2.6296 2.8187 2.8294 3.2530 3.2642 3.3527 3.3619 3.3785 3.3835 4.8294 4.8352 5.0339 5.0417 5.2583 5.2592 5.3180 5.3182 5.7602 5.7652 10.7781 10.7800 12.5554 12.5615 13.0145 13.0253 13.4228 13.4239 13.5894 13.5896 k = 0.2361 0.1363-0.0000 ( 3819 PWs) bands (ev): -18.9153 -18.9153 -15.3628 -15.3628 -12.3416 -12.3416 -10.9498 -10.9445 -10.9134 -10.9080 -5.4765 -5.4757 -3.5612 -3.5593 -3.4447 -3.4442 0.0482 0.0498 0.8344 0.8830 1.0633 1.1302 1.8756 1.8876 2.0586 2.0962 2.1514 2.1728 2.3109 2.3366 2.6124 2.6523 2.8326 2.8471 3.2514 3.2628 3.3569 3.3604 3.3722 3.3835 4.8083 4.8146 5.0320 5.0399 5.2636 5.2728 5.2923 5.3014 5.7762 5.7815 10.8450 10.8471 12.5304 12.5370 13.0367 13.0494 13.4470 13.4478 13.5611 13.5617 k = 0.2500 0.1443-0.0000 ( 3813 PWs) bands (ev): -18.9140 -18.9140 -15.3647 -15.3647 -12.3389 -12.3389 -10.9544 -10.9490 -10.9146 -10.9092 -5.4753 -5.4744 -3.5600 -3.5580 -3.4418 -3.4412 0.0592 0.0610 0.8105 0.8573 1.0609 1.1264 1.8669 1.8793 2.0580 2.0984 2.1540 2.1723 2.3109 2.3372 2.6393 2.6745 2.8469 2.8657 3.2495 3.2612 3.3523 3.3530 3.3752 3.3900 4.7817 4.7881 5.0300 5.0380 5.2437 5.2541 5.3013 5.3109 5.7955 5.8011 10.9117 10.9141 12.5039 12.5109 13.0620 13.0768 13.4684 13.4693 13.5382 13.5397 k = 0.2639 0.1524-0.0000 ( 3815 PWs) bands (ev): -18.9128 -18.9128 -15.3666 -15.3666 -12.3362 -12.3362 -10.9590 -10.9536 -10.9158 -10.9104 -5.4742 -5.4732 -3.5588 -3.5566 -3.4388 -3.4382 0.0700 0.0722 0.7872 0.8321 1.0591 1.1227 1.8582 1.8709 2.0575 2.1004 2.1567 2.1716 2.3114 2.3382 2.6663 2.6958 2.8615 2.8851 3.2475 3.2595 3.3437 3.3442 3.3824 3.3983 4.7503 4.7566 5.0281 5.0360 5.2177 5.2269 5.3199 5.3279 5.8178 5.8236 10.9777 10.9803 12.4775 12.4849 13.0892 13.1062 13.4759 13.4775 13.5313 13.5346 k = 0.2778 0.1604-0.0000 ( 3813 PWs) bands (ev): -18.9116 -18.9116 -15.3684 -15.3684 -12.3335 -12.3335 -10.9635 -10.9582 -10.9169 -10.9115 -5.4730 -5.4720 -3.5577 -3.5553 -3.4358 -3.4352 0.0807 0.0832 0.7646 0.8075 1.0579 1.1192 1.8497 1.8625 2.0573 2.1021 2.1595 2.1707 2.3124 2.3397 2.6930 2.7162 2.8767 2.9053 3.2451 3.2575 3.3349 3.3353 3.3903 3.4070 4.7153 4.7211 5.0263 5.0341 5.1913 5.2000 5.3387 5.3459 5.8427 5.8488 11.0420 11.0448 12.4526 12.4604 13.1173 13.1367 13.4631 13.4646 13.5478 13.5523 k = 0.2917 0.1684-0.0000 ( 3813 PWs) bands (ev): -18.9104 -18.9104 -15.3703 -15.3703 -12.3308 -12.3308 -10.9679 -10.9627 -10.9180 -10.9127 -5.4719 -5.4708 -3.5565 -3.5541 -3.4329 -3.4322 0.0912 0.0939 0.7429 0.7837 1.0572 1.1160 1.8413 1.8540 2.0573 2.1035 2.1623 2.1697 2.3138 2.3414 2.7190 2.7358 2.8924 2.9262 3.2423 3.2555 3.3263 3.3269 3.3981 3.4157 4.6778 4.6830 5.0245 5.0321 5.1651 5.1736 5.3572 5.3639 5.8698 5.8759 11.1038 11.1068 12.4304 12.4386 13.1458 13.1677 13.4438 13.4451 13.5727 13.5785 k = 0.3056 0.1764-0.0000 ( 3821 PWs) bands (ev): -18.9092 -18.9092 -15.3721 -15.3721 -12.3282 -12.3282 -10.9722 -10.9671 -10.9191 -10.9139 -5.4708 -5.4697 -3.5554 -3.5529 -3.4300 -3.4293 0.1012 0.1041 0.7222 0.7608 1.0571 1.1130 1.8332 1.8457 2.0576 2.1046 2.1649 2.1687 2.3157 2.3434 2.7441 2.7543 2.9087 2.9475 3.2392 3.2533 3.3182 3.3190 3.4054 3.4241 4.6389 4.6433 5.0228 5.0301 5.1393 5.1475 5.3751 5.3813 5.8983 5.9044 11.1622 11.1654 12.4119 12.4204 13.1742 13.1988 13.4243 13.4254 13.5991 13.6065 k = 0.3194 0.1844-0.0000 ( 3821 PWs) bands (ev): -18.9081 -18.9081 -15.3738 -15.3738 -12.3257 -12.3257 -10.9764 -10.9715 -10.9201 -10.9151 -5.4697 -5.4686 -3.5543 -3.5518 -3.4272 -3.4264 0.1108 0.1140 0.7027 0.7390 1.0575 1.1103 1.8254 1.8376 2.0581 2.1054 2.1675 2.1679 2.3180 2.3456 2.7681 2.7721 2.9257 2.9691 3.2357 3.2511 3.3108 3.3118 3.4122 3.4319 4.5998 4.6032 5.0211 5.0280 5.1136 5.1215 5.3924 5.3982 5.9277 5.9338 11.2163 11.2197 12.3978 12.4066 13.2023 13.2297 13.4059 13.4070 13.6251 13.6344 k = 0.3333 0.1925-0.0000 ( 3828 PWs) bands (ev): -18.9070 -18.9070 -15.3755 -15.3755 -12.3233 -12.3232 -10.9803 -10.9757 -10.9210 -10.9162 -5.4687 -5.4675 -3.5533 -3.5507 -3.4244 -3.4237 0.1199 0.1232 0.6844 0.7184 1.0583 1.1078 1.8180 1.8297 2.0588 2.1058 2.1671 2.1698 2.3207 2.3480 2.7889 2.7908 2.9432 2.9907 3.2317 3.2488 3.3040 3.3053 3.4182 3.4390 4.5612 4.5636 5.0196 5.0259 5.0881 5.0959 5.4088 5.4142 5.9575 5.9634 11.2653 11.2689 12.3887 12.3978 13.2299 13.2599 13.3893 13.3907 13.6495 13.6610 k = 0.3472 0.2005-0.0000 ( 3830 PWs) bands (ev): -18.9059 -18.9059 -15.3771 -15.3771 -12.3209 -12.3209 -10.9841 -10.9797 -10.9218 -10.9173 -5.4677 -5.4666 -3.5523 -3.5497 -3.4218 -3.4211 0.1284 0.1319 0.6674 0.6991 1.0595 1.1055 1.8110 1.8221 2.0598 2.1057 2.1666 2.1718 2.3239 2.3505 2.8051 2.8119 2.9610 3.0120 3.2273 3.2466 3.2979 3.2997 3.4231 3.4451 4.5241 4.5254 5.0181 5.0236 5.0629 5.0708 5.4243 5.4293 5.9870 5.9928 11.3086 11.3122 12.3850 12.3943 13.2566 13.2884 13.3753 13.3778 13.6716 13.6855 k = 0.3611 0.2085-0.0000 ( 3830 PWs) bands (ev): -18.9050 -18.9050 -15.3786 -15.3786 -12.3188 -12.3187 -10.9876 -10.9835 -10.9226 -10.9184 -5.4668 -5.4657 -3.5513 -3.5489 -3.4193 -3.4187 0.1362 0.1398 0.6519 0.6811 1.0612 1.1034 1.8045 1.8149 2.0611 2.1053 2.1663 2.1736 2.3274 2.3529 2.8206 2.8316 2.9791 3.0328 3.2225 3.2446 3.2925 3.2949 3.4270 3.4499 4.4891 4.4893 5.0165 5.0204 5.0385 5.0471 5.4388 5.4433 6.0158 6.0212 11.3458 11.3494 12.3866 12.3960 13.2811 13.3113 13.3653 13.3723 13.6906 13.7073 k = 0.3750 0.2165-0.0000 ( 3840 PWs) bands (ev): -18.9040 -18.9040 -15.3800 -15.3800 -12.3167 -12.3167 -10.9908 -10.9870 -10.9233 -10.9194 -5.4659 -5.4648 -3.5504 -3.5481 -3.4170 -3.4164 0.1434 0.1470 0.6378 0.6645 1.0631 1.1015 1.7985 1.8081 2.0626 2.1044 2.1662 2.1749 2.3311 2.3553 2.8354 2.8496 2.9969 3.0527 3.2175 3.2427 3.2877 3.2907 3.4295 3.4532 4.4560 4.4567 5.0111 5.0120 5.0188 5.0294 5.4521 5.4563 6.0433 6.0484 11.3768 11.3802 12.3931 12.4024 13.2995 13.3200 13.3635 13.3831 13.7061 13.7257 k = 0.3889 0.2245-0.0000 ( 3838 PWs) bands (ev): -18.9032 -18.9032 -15.3813 -15.3813 -12.3149 -12.3148 -10.9937 -10.9903 -10.9239 -10.9204 -5.4651 -5.4641 -3.5496 -3.5474 -3.4149 -3.4143 0.1500 0.1535 0.6254 0.6494 1.0653 1.0997 1.7930 1.8018 2.0643 2.1031 2.1665 2.1760 2.3350 2.3575 2.8496 2.8660 3.0143 3.0715 3.2126 3.2412 3.2837 3.2873 3.4307 3.4549 4.4259 4.4275 4.9903 4.9934 5.0157 5.0231 5.4643 5.4681 6.0691 6.0739 11.4017 11.4050 12.4037 12.4128 13.3060 13.3163 13.3759 13.4083 13.7173 13.7402 k = 0.4028 0.2325-0.0000 ( 3844 PWs) bands (ev): -18.9025 -18.9025 -15.3824 -15.3824 -12.3132 -12.3132 -10.9964 -10.9933 -10.9244 -10.9213 -5.4644 -5.4634 -3.5488 -3.5468 -3.4130 -3.4124 0.1557 0.1591 0.6145 0.6358 1.0676 1.0979 1.7882 1.7960 2.0662 2.1015 2.1670 2.1767 2.3390 2.3595 2.8632 2.8808 3.0309 3.0886 3.2079 3.2399 3.2804 3.2844 3.4307 3.4548 4.3995 4.4017 4.9690 4.9724 5.0146 5.0205 5.4753 5.4786 6.0929 6.0972 11.4212 11.4242 12.4173 12.4261 13.3034 13.3089 13.3997 13.4393 13.7240 13.7502 k = 0.4167 0.2406-0.0000 ( 3850 PWs) bands (ev): -18.9018 -18.9018 -15.3834 -15.3834 -12.3117 -12.3117 -10.9986 -10.9959 -10.9249 -10.9221 -5.4637 -5.4629 -3.5481 -3.5463 -3.4112 -3.4108 0.1608 0.1639 0.6053 0.6237 1.0701 1.0963 1.7841 1.7909 2.0683 2.0995 2.1677 2.1770 2.3430 2.3611 2.8759 2.8937 3.0464 3.1034 3.2041 3.2388 3.2779 3.2822 3.4297 3.4531 4.3769 4.3796 4.9492 4.9525 5.0139 5.0188 5.4849 5.4878 6.1143 6.1181 11.4359 11.4385 12.4327 12.4408 13.2979 13.3013 13.4289 13.4725 13.7259 13.7555 k = 0.4306 0.2486-0.0000 ( 3858 PWs) bands (ev): -18.9012 -18.9012 -15.3843 -15.3843 -12.3104 -12.3104 -11.0006 -10.9983 -10.9252 -10.9229 -5.4631 -5.4624 -3.5474 -3.5459 -3.4098 -3.4093 0.1651 0.1679 0.5978 0.6133 1.0727 1.0946 1.7805 1.7863 2.0706 2.0972 2.1685 2.1771 2.3468 2.3623 2.8877 2.9047 3.0607 3.1151 3.2019 3.2376 3.2761 3.2804 3.4279 3.4498 4.3583 4.3611 4.9317 4.9346 5.0133 5.0173 5.4932 5.4956 6.1329 6.1362 11.4466 11.4489 12.4485 12.4558 13.2921 13.2945 13.4605 13.5066 13.7227 13.7557 k = 0.4444 0.2566-0.0000 ( 3858 PWs) bands (ev): -18.9007 -18.9007 -15.3850 -15.3850 -12.3093 -12.3093 -11.0021 -11.0003 -10.9254 -10.9235 -5.4626 -5.4620 -3.5469 -3.5456 -3.4085 -3.4082 0.1688 0.1711 0.5919 0.6044 1.0753 1.0929 1.7778 1.7824 2.0730 2.0948 2.1696 2.1769 2.3505 2.3632 2.8984 2.9136 3.0738 3.1227 3.2019 3.2362 3.2752 3.2790 3.4259 3.4453 4.3436 4.3462 4.9166 4.9191 5.0129 5.0162 5.5001 5.5020 6.1486 6.1512 11.4542 11.4560 12.4635 12.4696 13.2870 13.2887 13.4933 13.5407 13.7147 13.7507 k = 0.4583 0.2646-0.0000 ( 3856 PWs) bands (ev): -18.9004 -18.9004 -15.3856 -15.3856 -12.3085 -12.3085 -11.0033 -11.0019 -10.9256 -10.9241 -5.4622 -5.4618 -3.5464 -3.5454 -3.4075 -3.4073 0.1716 0.1734 0.5877 0.5971 1.0779 1.0911 1.7757 1.7792 2.0756 2.0921 2.1707 2.1765 2.3538 2.3635 2.9077 2.9201 3.0856 3.1257 3.2048 3.2341 3.2749 3.2780 3.4242 3.4401 4.3327 4.3349 4.9046 4.9064 5.0128 5.0152 5.5056 5.5070 6.1611 6.1631 11.4594 11.4607 12.4765 12.4813 13.2830 13.2841 13.5264 13.5736 13.7024 13.7406 k = 0.4722 0.2726-0.0000 ( 3844 PWs) bands (ev): -18.9001 -18.9001 -15.3860 -15.3860 -12.3079 -12.3079 -11.0040 -11.0031 -10.9256 -10.9246 -5.4619 -5.4616 -3.5460 -3.5453 -3.4068 -3.4066 0.1738 0.1750 0.5852 0.5915 1.0804 1.0893 1.7744 1.7768 2.0783 2.0894 2.1718 2.1758 2.3567 2.3633 2.9153 2.9242 3.0962 3.1246 3.2098 3.2311 3.2752 3.2774 3.4234 3.4348 4.3252 4.3268 4.8958 4.8970 5.0127 5.0143 5.5096 5.5105 6.1703 6.1716 11.4627 11.4636 12.4867 12.4900 13.2800 13.2808 13.5587 13.6029 13.6878 13.7257 k = 0.4861 0.2807-0.0000 ( 3852 PWs) bands (ev): -18.8999 -18.8999 -15.3862 -15.3862 -12.3075 -12.3075 -11.0044 -11.0039 -10.9255 -10.9250 -5.4617 -5.4615 -3.5457 -3.5453 -3.4064 -3.4063 0.1752 0.1758 0.5843 0.5875 1.0828 1.0872 1.7739 1.7751 2.0810 2.0866 2.1729 2.1750 2.3591 2.3624 2.9210 2.9256 3.1056 3.1202 3.2158 3.2269 3.2757 3.2768 3.4240 3.4300 4.3210 4.3218 4.8905 4.8911 5.0129 5.0137 5.5121 5.5125 6.1759 6.1766 11.4646 11.4650 12.4934 12.4951 13.2783 13.2787 13.5887 13.6207 13.6782 13.7071 k = 0.5000 0.2887-0.0000 ( 3856 PWs) bands (ev): -18.8999 -18.8999 -15.3863 -15.3863 -12.3074 -12.3074 -11.0044 -11.0044 -10.9253 -10.9253 -5.4615 -5.4615 -3.5455 -3.5455 -3.4062 -3.4062 0.1759 0.1759 0.5851 0.5851 1.0851 1.0851 1.7741 1.7741 2.0838 2.0838 2.1740 2.1740 2.3610 2.3610 2.9245 2.9245 3.1137 3.1137 3.2218 3.2218 3.2763 3.2763 3.4262 3.4262 4.3199 4.3199 4.8889 4.8889 5.0132 5.0132 5.5130 5.5130 6.1781 6.1781 11.4653 11.4653 12.4963 12.4963 13.2779 13.2779 13.6130 13.6130 13.6877 13.6877 k = 0.5000 0.2887-0.0000 ( 3856 PWs) bands (ev): -18.8999 -18.8999 -15.3863 -15.3863 -12.3074 -12.3074 -11.0044 -11.0044 -10.9253 -10.9253 -5.4615 -5.4615 -3.5455 -3.5455 -3.4062 -3.4062 0.1759 0.1759 0.5851 0.5851 1.0851 1.0851 1.7741 1.7741 2.0838 2.0838 2.1740 2.1740 2.3610 2.3610 2.9245 2.9245 3.1137 3.1137 3.2218 3.2218 3.2763 3.2763 3.4262 3.4262 4.3199 4.3199 4.8889 4.8889 5.0132 5.0132 5.5130 5.5130 6.1781 6.1781 11.4653 11.4653 12.4963 12.4963 13.2779 13.2779 13.6130 13.6130 13.6877 13.6877 k = 0.4921 0.3024-0.0000 ( 3848 PWs) bands (ev): -18.8999 -18.8999 -15.3864 -15.3863 -12.3075 -12.3073 -11.0047 -11.0041 -10.9254 -10.9252 -5.4655 -5.4575 -3.5534 -3.5374 -3.4083 -3.4040 0.1738 0.1788 0.5836 0.5871 1.0810 1.0861 1.7711 1.7772 2.0835 2.0846 2.1709 2.1770 2.3604 2.3648 2.9221 2.9268 3.1076 3.1182 3.2167 3.2270 3.2755 3.2778 3.4262 3.4262 4.3181 4.3211 4.8864 4.8899 5.0128 5.0132 5.5131 5.5139 6.1776 6.1800 11.4653 11.4655 12.4960 12.4968 13.2768 13.2793 13.6078 13.6179 13.6868 13.6922 k = 0.4841 0.3162-0.0000 ( 3836 PWs) bands (ev): -18.8998 -18.8998 -15.3865 -15.3863 -12.3075 -12.3071 -11.0051 -11.0041 -10.9254 -10.9252 -5.4695 -5.4535 -3.5613 -3.5294 -3.4103 -3.4017 0.1726 0.1825 0.5826 0.5896 1.0740 1.0842 1.7681 1.7804 2.0834 2.0856 2.1674 2.1798 2.3628 2.3718 2.9194 2.9288 3.1004 3.1208 3.2124 3.2318 3.2756 3.2797 3.4261 3.4261 4.3157 4.3218 4.8823 4.8893 5.0121 5.0128 5.5142 5.5157 6.1787 6.1833 11.4654 11.4658 12.4959 12.4975 13.2762 13.2813 13.6029 13.6213 13.6908 13.6997 k = 0.4762 0.3299-0.0000 ( 3832 PWs) bands (ev): -18.8997 -18.8997 -15.3867 -15.3864 -12.3075 -12.3068 -11.0057 -11.0041 -10.9255 -10.9252 -5.4734 -5.4495 -3.5691 -3.5213 -3.4121 -3.3994 0.1720 0.1870 0.5820 0.5925 1.0643 1.0793 1.7653 1.7836 2.0837 2.0868 2.1635 2.1828 2.3679 2.3819 2.9164 2.9305 3.0921 3.1213 3.2091 3.2357 3.2770 3.2820 3.4259 3.4260 4.3129 4.3219 4.8767 4.8871 5.0109 5.0120 5.5161 5.5184 6.1812 6.1881 11.4656 11.4662 12.4962 12.4986 13.2760 13.2836 13.5982 13.6219 13.7011 13.7102 k = 0.4683 0.3437-0.0000 ( 3832 PWs) bands (ev): -18.8996 -18.8996 -15.3869 -15.3865 -12.3075 -12.3065 -11.0064 -11.0042 -10.9256 -10.9252 -5.4771 -5.4455 -3.5766 -3.5134 -3.4139 -3.3971 0.1722 0.1922 0.5818 0.5960 1.0521 1.0714 1.7625 1.7868 2.0842 2.0881 2.1592 2.1860 2.3756 2.3951 2.9132 2.9319 3.0831 3.1194 3.2069 3.2381 3.2799 3.2845 3.4255 3.4258 4.3097 4.3215 4.8695 4.8834 5.0095 5.0108 5.5189 5.5219 6.1851 6.1942 11.4658 11.4666 12.4969 12.5001 13.2762 13.2864 13.5934 13.6192 13.7178 13.7241 k = 0.4603 0.3574-0.0000 ( 3836 PWs) bands (ev): -18.8995 -18.8995 -15.3872 -15.3866 -12.3073 -12.3062 -11.0071 -11.0045 -10.9258 -10.9252 -5.4808 -5.4417 -3.5839 -3.5057 -3.4155 -3.3947 0.1732 0.1981 0.5822 0.6000 1.0377 1.0609 1.7598 1.7900 2.0847 2.0893 2.1546 2.1895 2.3857 2.4112 2.9098 2.9330 3.0735 3.1155 3.2057 3.2389 3.2843 3.2873 3.4250 3.4255 4.3063 4.3208 4.8609 4.8781 5.0078 5.0094 5.5225 5.5262 6.1903 6.2014 11.4660 11.4669 12.4982 12.5022 13.2767 13.2895 13.5880 13.6139 13.7405 13.7418 k = 0.4524 0.3712-0.0000 ( 3844 PWs) bands (ev): -18.8993 -18.8993 -15.3875 -15.3868 -12.3072 -12.3058 -11.0080 -11.0048 -10.9259 -10.9253 -5.4843 -5.4379 -3.5909 -3.4982 -3.4170 -3.3923 0.1747 0.2046 0.5830 0.6046 1.0213 1.0480 1.7572 1.7931 2.0852 2.0904 2.1498 2.1933 2.3981 2.4301 2.9060 2.9337 3.0634 3.1096 3.2053 3.2386 3.2897 3.2902 3.4243 3.4252 4.3029 4.3198 4.8508 4.8714 5.0059 5.0077 5.5268 5.5311 6.1967 6.2098 11.4662 11.4672 12.5003 12.5050 13.2774 13.2929 13.5817 13.6067 13.7634 13.7684 k = 0.4444 0.3849-0.0000 ( 3830 PWs) bands (ev): -18.8991 -18.8991 -15.3878 -15.3871 -12.3070 -12.3053 -11.0089 -11.0052 -10.9261 -10.9253 -5.4876 -5.4342 -3.5976 -3.4909 -3.4184 -3.3900 0.1769 0.2116 0.5843 0.6098 1.0035 1.0330 1.7547 1.7963 2.0856 2.0913 2.1449 2.1974 2.4128 2.4515 2.9021 2.9341 3.0529 3.1023 3.2052 3.2374 3.2933 3.2958 3.4234 3.4248 4.2996 4.3189 4.8394 4.8633 5.0038 5.0057 5.5316 5.5365 6.2042 6.2190 11.4661 11.4672 12.5033 12.5087 13.2783 13.2966 13.5744 13.5981 13.7891 13.8009 k = 0.4365 0.3986-0.0000 ( 3830 PWs) bands (ev): -18.8989 -18.8989 -15.3882 -15.3873 -12.3067 -12.3049 -11.0099 -11.0058 -10.9263 -10.9254 -5.4908 -5.4307 -3.6040 -3.4839 -3.4196 -3.3876 0.1795 0.2191 0.5861 0.6156 0.9843 1.0161 1.7523 1.7993 2.0858 2.0919 2.1399 2.2018 2.4294 2.4751 2.8978 2.9340 3.0421 3.0938 3.2051 3.2355 3.2963 3.3021 3.4223 3.4245 4.2968 4.3181 4.8267 4.8538 5.0016 5.0036 5.5369 5.5423 6.2126 6.2291 11.4658 11.4670 12.5075 12.5135 13.2794 13.3005 13.5659 13.5885 13.8187 13.8376 k = 0.4286 0.4124-0.0000 ( 3828 PWs) bands (ev): -18.8986 -18.8986 -15.3885 -15.3876 -12.3064 -12.3044 -11.0109 -11.0063 -10.9265 -10.9255 -5.4938 -5.4274 -3.6099 -3.4772 -3.4206 -3.3853 0.1825 0.2269 0.5885 0.6220 0.9643 0.9978 1.7500 1.8022 2.0858 2.0922 2.1351 2.2063 2.4480 2.5005 2.8933 2.9335 3.0309 3.0843 3.2049 3.2333 3.2992 3.3084 3.4210 3.4241 4.2946 4.3176 4.8128 4.8431 4.9994 5.0015 5.5426 5.5485 6.2216 6.2397 11.4652 11.4664 12.5128 12.5194 13.2805 13.3045 13.5565 13.5780 13.8521 13.8781 k = 0.4206 0.4261-0.0000 ( 3824 PWs) bands (ev): -18.8984 -18.8984 -15.3889 -15.3879 -12.3061 -12.3039 -11.0120 -11.0070 -10.9267 -10.9256 -5.4965 -5.4242 -3.6155 -3.4710 -3.4216 -3.3832 0.1858 0.2348 0.5914 0.6291 0.9436 0.9783 1.7479 1.8050 2.0856 2.0921 2.1306 2.2107 2.4682 2.5276 2.8885 2.9325 3.0194 3.0741 3.2044 3.2309 3.3020 3.3146 3.4194 3.4237 4.2932 4.3176 4.7979 4.8312 4.9972 4.9993 5.5484 5.5548 6.2312 6.2506 11.4642 11.4655 12.5195 12.5267 13.2817 13.3085 13.5462 13.5670 13.8889 13.9221 k = 0.4127 0.4399-0.0000 ( 3822 PWs) bands (ev): -18.8981 -18.8981 -15.3893 -15.3883 -12.3058 -12.3034 -11.0131 -11.0076 -10.9269 -10.9257 -5.4990 -5.4213 -3.6206 -3.4652 -3.4223 -3.3811 0.1893 0.2428 0.5949 0.6369 0.9227 0.9580 1.7458 1.8076 2.0853 2.0916 2.1265 2.2150 2.4898 2.5561 2.8833 2.9308 3.0077 3.0630 3.2036 3.2284 3.3044 3.3205 3.4176 3.4232 4.2928 4.3183 4.7821 4.8185 4.9950 4.9971 5.5544 5.5611 6.2412 6.2618 11.4629 11.4642 12.5274 12.5351 13.2827 13.3124 13.5353 13.5556 13.9288 13.9692 k = 0.4048 0.4536-0.0000 ( 3822 PWs) bands (ev): -18.8979 -18.8978 -15.3897 -15.3886 -12.3054 -12.3029 -11.0141 -11.0083 -10.9272 -10.9258 -5.5013 -5.4186 -3.6252 -3.4598 -3.4230 -3.3791 0.1929 0.2507 0.5989 0.6454 0.9018 0.9372 1.7439 1.8100 2.0847 2.0906 2.1229 2.2191 2.5127 2.5856 2.8779 2.9285 2.9957 3.0513 3.2026 3.2258 3.3065 3.3260 3.4155 3.4228 4.2935 4.3197 4.7655 4.8050 4.9929 4.9950 5.5602 5.5673 6.2512 6.2729 11.4613 11.4626 12.5365 12.5447 13.2836 13.3162 13.5238 13.5441 13.9712 14.0189 k = 0.3968 0.4674-0.0000 ( 3822 PWs) bands (ev): -18.8976 -18.8976 -15.3901 -15.3889 -12.3051 -12.3024 -11.0152 -11.0090 -10.9274 -10.9259 -5.5034 -5.4161 -3.6293 -3.4550 -3.4235 -3.3772 0.1965 0.2583 0.6035 0.6545 0.8813 0.9162 1.7421 1.8121 2.0841 2.0894 2.1198 2.2228 2.5365 2.6159 2.8721 2.9255 2.9836 3.0390 3.2013 3.2233 3.3083 3.3311 3.4131 3.4223 4.2953 4.3219 4.7486 4.7910 4.9909 4.9930 5.5659 5.5733 6.2611 6.2837 11.4593 11.4607 12.5467 12.5554 13.2843 13.3198 13.5123 13.5327 14.0156 14.0707 k = 0.3889 0.4811-0.0000 ( 3826 PWs) bands (ev): -18.8974 -18.8973 -15.3905 -15.3892 -12.3047 -12.3019 -11.0162 -11.0097 -10.9276 -10.9260 -5.5052 -5.4139 -3.6330 -3.4508 -3.4238 -3.3756 0.2000 0.2655 0.6085 0.6643 0.8615 0.8952 1.7404 1.8140 2.0835 2.0879 2.1173 2.2262 2.5607 2.6469 2.8661 2.9216 2.9714 3.0261 3.1998 3.2209 3.3097 3.3359 3.4105 3.4218 4.2982 4.3248 4.7315 4.7768 4.9891 4.9912 5.5713 5.5789 6.2706 6.2940 11.4572 11.4585 12.5576 12.5667 13.2847 13.3230 13.5008 13.5217 14.0610 14.1237 k = 0.3810 0.4949-0.0000 ( 3827 PWs) bands (ev): -18.8971 -18.8971 -15.3909 -15.3896 -12.3044 -12.3015 -11.0171 -11.0103 -10.9278 -10.9262 -5.5068 -5.4120 -3.6362 -3.4471 -3.4240 -3.3740 0.2033 0.2721 0.6140 0.6747 0.8428 0.8747 1.7389 1.8156 2.0828 2.0863 2.1152 2.2291 2.5851 2.6781 2.8599 2.9167 2.9593 3.0128 3.1983 3.2187 3.3107 3.3403 3.4077 3.4213 4.3021 4.3284 4.7146 4.7628 4.9875 4.9896 5.5763 5.5841 6.2796 6.3037 11.4549 11.4562 12.5688 12.5784 13.2849 13.3260 13.4897 13.5114 14.1067 14.1772 k = 0.3730 0.5086-0.0000 ( 3831 PWs) bands (ev): -18.8969 -18.8969 -15.3912 -15.3898 -12.3041 -12.3011 -11.0179 -11.0109 -10.9280 -10.9263 -5.5081 -5.4104 -3.6388 -3.4440 -3.4241 -3.3727 0.2062 0.2779 0.6195 0.6856 0.8256 0.8548 1.7376 1.8169 2.0822 2.0848 2.1135 2.2316 2.6089 2.7093 2.8536 2.9106 2.9473 2.9993 3.1968 3.2167 3.3115 3.3443 3.4048 3.4208 4.3067 4.3324 4.6985 4.7493 4.9862 4.9882 5.5807 5.5887 6.2878 6.3124 11.4527 11.4540 12.5800 12.5899 13.2849 13.3285 13.4795 13.5021 14.1512 14.2298 k = 0.3651 0.5224-0.0000 ( 3831 PWs) bands (ev): -18.8967 -18.8967 -15.3915 -15.3901 -12.3038 -12.3007 -11.0187 -11.0114 -10.9282 -10.9264 -5.5092 -5.4090 -3.6410 -3.4416 -3.4241 -3.3716 0.2088 0.2829 0.6250 0.6968 0.8103 0.8360 1.7364 1.8179 2.0816 2.0834 2.1122 2.2337 2.6313 2.7403 2.8476 2.9029 2.9360 2.9861 3.1954 3.2149 3.3120 3.3480 3.4018 3.4202 4.3117 4.3366 4.6836 4.7370 4.9850 4.9870 5.5845 5.5926 6.2949 6.3199 11.4505 11.4518 12.5905 12.6008 13.2846 13.3306 13.4704 13.4940 14.1929 14.2799 k = 0.3571 0.5361-0.0000 ( 3833 PWs) bands (ev): -18.8966 -18.8966 -15.3917 -15.3903 -12.3036 -12.3004 -11.0193 -11.0119 -10.9283 -10.9265 -5.5100 -5.4079 -3.6427 -3.4397 -3.4240 -3.3708 0.2109 0.2869 0.6299 0.7080 0.7976 0.8188 1.7355 1.8186 2.0811 2.0823 2.1112 2.2352 2.6514 2.7704 2.8422 2.8932 2.9255 2.9738 3.1942 3.2135 3.3124 3.3513 3.3988 3.4197 4.3165 4.3405 4.6708 4.7264 4.9841 4.9861 5.5876 5.5958 6.3008 6.3261 11.4487 11.4500 12.5997 12.6104 13.2843 13.3322 13.4629 13.4874 14.2298 14.3250 k = 0.3492 0.5499-0.0000 ( 3841 PWs) bands (ev): -18.8965 -18.8964 -15.3919 -15.3905 -12.3034 -12.3002 -11.0197 -11.0122 -10.9285 -10.9266 -5.5105 -5.4072 -3.6438 -3.4385 -3.4238 -3.3701 0.2125 0.2899 0.6339 0.7184 0.7880 0.8039 1.7347 1.8190 2.0808 2.0816 2.1104 2.2363 2.6675 2.7990 2.8382 2.8811 2.9167 2.9632 3.1933 3.2124 3.3127 3.3542 3.3962 3.4192 4.3207 4.3438 4.6607 4.7180 4.9835 4.9854 5.5899 5.5982 6.3053 6.3308 11.4472 11.4486 12.6071 12.6180 13.2839 13.3333 13.4572 13.4825 14.2592 14.3619 k = 0.3413 0.5636-0.0000 ( 3837 PWs) bands (ev): -18.8964 -18.8964 -15.3920 -15.3906 -12.3033 -12.3000 -11.0200 -11.0124 -10.9285 -10.9266 -5.5109 -5.4067 -3.6445 -3.4377 -3.4237 -3.3697 0.2135 0.2917 0.6364 0.7265 0.7820 0.7932 1.7343 1.8192 2.0806 2.0811 2.1100 2.2370 2.6780 2.8248 2.8362 2.8666 2.9103 2.9557 3.1927 3.2118 3.3129 3.3563 3.3942 3.4188 4.3235 4.3460 4.6542 4.7126 4.9831 4.9850 5.5913 5.5997 6.3081 6.3337 11.4463 11.4476 12.6119 12.6229 13.2836 13.3339 13.4537 13.4796 14.2784 14.3866 k = 0.3333 0.5774-0.0000 ( 3825 PWs) bands (ev): -18.8964 -18.8963 -15.3921 -15.3906 -12.3032 -12.3000 -11.0201 -11.0125 -10.9286 -10.9266 -5.5110 -5.4066 -3.6448 -3.4375 -3.4236 -3.3696 0.2139 0.2923 0.6373 0.7297 0.7800 0.7890 1.7342 1.8193 2.0805 2.0810 2.1099 2.2373 2.6816 2.8358 2.8415 2.8542 2.9079 2.9528 3.1926 3.2116 3.3130 3.3571 3.3934 3.4187 4.3245 4.3468 4.6519 4.7108 4.9829 4.9849 5.5918 5.6002 6.3090 6.3347 11.4459 11.4473 12.6136 12.6247 13.2835 13.3341 13.4525 13.4786 14.2851 14.3954 k = 0.3333 0.5774-0.0000 ( 3825 PWs) bands (ev): -18.8964 -18.8963 -15.3921 -15.3906 -12.3032 -12.3000 -11.0201 -11.0125 -10.9286 -10.9266 -5.5110 -5.4066 -3.6448 -3.4375 -3.4236 -3.3696 0.2139 0.2923 0.6373 0.7297 0.7800 0.7890 1.7342 1.8193 2.0805 2.0810 2.1099 2.2373 2.6816 2.8358 2.8415 2.8542 2.9079 2.9528 3.1926 3.2116 3.3130 3.3571 3.3934 3.4187 4.3245 4.3468 4.6519 4.7108 4.9829 4.9849 5.5918 5.6002 6.3090 6.3347 11.4459 11.4473 12.6136 12.6247 13.2835 13.3341 13.4525 13.4786 14.2851 14.3954 k = 0.3254 0.5636-0.0000 ( 3833 PWs) bands (ev): -18.8964 -18.8964 -15.3920 -15.3906 -12.3033 -12.3000 -11.0200 -11.0124 -10.9285 -10.9266 -5.5109 -5.4067 -3.6445 -3.4377 -3.4237 -3.3697 0.2135 0.2917 0.6365 0.7267 0.7819 0.7929 1.7343 1.8193 2.0806 2.0811 2.1100 2.2370 2.6782 2.8266 2.8355 2.8642 2.9108 2.9563 3.1928 3.2118 3.3129 3.3561 3.3943 3.4189 4.3235 4.3460 4.6543 4.7127 4.9831 4.9850 5.5913 5.5996 6.3080 6.3337 11.4463 11.4476 12.6118 12.6228 13.2836 13.3340 13.4537 13.4795 14.2784 14.3867 k = 0.3175 0.5499-0.0000 ( 3841 PWs) bands (ev): -18.8965 -18.8965 -15.3919 -15.3904 -12.3034 -12.3002 -11.0197 -11.0122 -10.9284 -10.9265 -5.5106 -5.4072 -3.6439 -3.4384 -3.4239 -3.3701 0.2124 0.2898 0.6346 0.7199 0.7873 0.8025 1.7348 1.8192 2.0808 2.0814 2.1106 2.2364 2.6688 2.8049 2.8338 2.8709 2.9194 2.9670 3.1934 3.2125 3.3124 3.3533 3.3971 3.4196 4.3205 4.3437 4.6615 4.7188 4.9835 4.9854 5.5898 5.5981 6.3049 6.3304 11.4473 11.4486 12.6061 12.6169 13.2841 13.3335 13.4569 13.4822 14.2591 14.3626 k = 0.3095 0.5361-0.0000 ( 3827 PWs) bands (ev): -18.8966 -18.8966 -15.3917 -15.3902 -12.3037 -12.3005 -11.0191 -11.0117 -10.9283 -10.9264 -5.5101 -5.4079 -3.6428 -3.4395 -3.4242 -3.3708 0.2107 0.2869 0.6321 0.7120 0.7954 0.8150 1.7357 1.8191 2.0812 2.0817 2.1117 2.2353 2.6549 2.7814 2.8302 2.8716 2.9328 2.9827 3.1946 3.2137 3.3117 3.3488 3.4016 3.4211 4.3162 4.3403 4.6733 4.7288 4.9841 4.9861 5.5872 5.5954 6.2995 6.3248 11.4490 11.4503 12.5963 12.6068 13.2849 13.3330 13.4617 13.4862 14.2296 14.3270 k = 0.3016 0.5224-0.0000 ( 3827 PWs) bands (ev): -18.8968 -18.8968 -15.3913 -15.3899 -12.3040 -12.3009 -11.0183 -11.0111 -10.9281 -10.9263 -5.5094 -5.4089 -3.6414 -3.4411 -3.4246 -3.3718 0.2082 0.2827 0.6297 0.7046 0.8057 0.8289 1.7370 1.8192 2.0817 2.0820 2.1133 2.2338 2.6378 2.7568 2.8254 2.8685 2.9487 3.0000 3.1961 3.2154 3.3103 3.3429 3.4072 3.4234 4.3112 4.3363 4.6892 4.7425 4.9850 4.9870 5.5834 5.5916 6.2917 6.3169 11.4513 11.4524 12.5826 12.5926 13.2860 13.3325 13.4675 13.4909 14.1925 14.2838 k = 0.2937 0.5086-0.0000 ( 3825 PWs) bands (ev): -18.8971 -18.8971 -15.3909 -15.3895 -12.3045 -12.3015 -11.0173 -11.0102 -10.9278 -10.9261 -5.5086 -5.4102 -3.6397 -3.4431 -3.4252 -3.3730 0.2050 0.2775 0.6278 0.6982 0.8174 0.8435 1.7388 1.8194 2.0821 2.0824 2.1153 2.2319 2.6186 2.7314 2.8197 2.8634 2.9657 3.0167 3.1982 3.2175 3.3082 3.3359 3.4137 3.4267 4.3065 4.3325 4.7086 4.7594 4.9861 4.9881 5.5786 5.5866 6.2815 6.3064 11.4539 11.4549 12.5652 12.5745 13.2876 13.3323 13.4734 13.4957 14.1506 14.2363 k = 0.2857 0.4949-0.0000 ( 3829 PWs) bands (ev): -18.8975 -18.8974 -15.3904 -15.3891 -12.3052 -12.3022 -11.0159 -11.0091 -10.9274 -10.9258 -5.5076 -5.4118 -3.6376 -3.4457 -3.4257 -3.3745 0.2011 0.2713 0.6267 0.6932 0.8302 0.8584 1.7410 1.8197 2.0822 2.0831 2.1179 2.2295 2.5979 2.7054 2.8136 2.8570 2.9825 3.0314 3.2007 3.2201 3.3055 3.3280 3.4205 3.4308 4.3031 4.3297 4.7310 4.7792 4.9874 4.9894 5.5727 5.5805 6.2689 6.2935 11.4567 11.4574 12.5445 12.5530 13.2896 13.3323 13.4785 13.4995 14.1062 14.1869 k = 0.2778 0.4811-0.0000 ( 3827 PWs) bands (ev): -18.8979 -18.8979 -15.3897 -15.3885 -12.3060 -12.3031 -11.0143 -11.0078 -10.9270 -10.9255 -5.5065 -5.4136 -3.6352 -3.4486 -3.4264 -3.3763 0.1965 0.2642 0.6269 0.6898 0.8438 0.8734 1.7436 1.8204 2.0820 2.0840 2.1210 2.2267 2.5764 2.6794 2.8072 2.8500 2.9984 3.0433 3.2037 3.2232 3.3023 3.3194 3.4273 3.4355 4.3019 4.3288 4.7557 4.8013 4.9889 4.9909 5.5656 5.5733 6.2538 6.2780 11.4593 11.4597 12.5211 12.5285 13.2920 13.3329 13.4817 13.5015 14.0612 14.1375 k = 0.2698 0.4674-0.0000 ( 3823 PWs) bands (ev): -18.8984 -18.8983 -15.3890 -15.3877 -12.3069 -12.3041 -11.0124 -11.0062 -10.9265 -10.9251 -5.5053 -5.4156 -3.6326 -3.4521 -3.4271 -3.3784 0.1913 0.2562 0.6283 0.6880 0.8577 0.8884 1.7468 1.8215 2.0818 2.0850 2.1244 2.2235 2.5545 2.6533 2.8007 2.8423 3.0128 3.0519 3.2070 3.2267 3.2988 3.3102 3.4338 3.4406 4.3038 4.3306 4.7822 4.8253 4.9906 4.9927 5.5574 5.5649 6.2363 6.2601 11.4611 11.4611 12.4957 12.5018 13.2950 13.3339 13.4821 13.5007 14.0170 14.0894 k = 0.2619 0.4536-0.0000 ( 3823 PWs) bands (ev): -18.8989 -18.8989 -15.3881 -15.3869 -12.3080 -12.3053 -11.0103 -11.0044 -10.9260 -10.9247 -5.5041 -5.4178 -3.6297 -3.4559 -3.4279 -3.3807 0.1855 0.2475 0.6311 0.6879 0.8719 0.9032 1.7505 1.8229 2.0815 2.0860 2.1282 2.2200 2.5326 2.6276 2.7940 2.8341 3.0252 3.0569 3.2106 3.2305 3.2954 3.3007 3.4396 3.4456 4.3094 4.3357 4.8102 4.8509 4.9925 4.9946 5.5480 5.5554 6.2164 6.2398 11.4611 11.4617 12.4693 12.4739 13.2986 13.3356 13.4788 13.4961 13.9748 14.0437 k = 0.2540 0.4399-0.0000 ( 3831 PWs) bands (ev): -18.8996 -18.8995 -15.3872 -15.3860 -12.3092 -12.3067 -11.0078 -11.0023 -10.9253 -10.9242 -5.5028 -5.4203 -3.6267 -3.4601 -3.4287 -3.3832 0.1792 0.2381 0.6353 0.6895 0.8861 0.9177 1.7547 1.8247 2.0810 2.0871 2.1322 2.2159 2.5111 2.6023 2.7872 2.8255 3.0353 3.0581 3.2143 3.2347 3.2910 3.2923 3.4442 3.4499 4.3193 4.3446 4.8393 4.8776 4.9946 4.9967 5.5376 5.5447 6.1943 6.2171 11.4589 11.4602 12.4428 12.4457 13.3028 13.3379 13.4712 13.4874 13.9353 14.0009 k = 0.2460 0.4261-0.0000 ( 3835 PWs) bands (ev): -18.9003 -18.9003 -15.3861 -15.3850 -12.3106 -12.3082 -11.0051 -11.0000 -10.9246 -10.9237 -5.5014 -5.4229 -3.6235 -3.4646 -3.4297 -3.3860 0.1723 0.2281 0.6411 0.6927 0.9003 0.9318 1.7595 1.8269 2.0805 2.0882 2.1364 2.2116 2.4902 2.5776 2.7801 2.8164 3.0426 3.0554 3.2179 3.2392 3.2817 3.2902 3.4474 3.4533 4.3337 4.3579 4.8691 4.9051 4.9968 4.9989 5.5261 5.5330 6.1699 6.1923 11.4536 11.4557 12.4174 12.4184 13.3076 13.3407 13.4592 13.4742 13.8988 13.9611 k = 0.2381 0.4124-0.0000 ( 3835 PWs) bands (ev): -18.9010 -18.9010 -15.3849 -15.3839 -12.3122 -12.3099 -11.0021 -10.9974 -10.9238 -10.9230 -5.5000 -5.4256 -3.6203 -3.4694 -3.4307 -3.3890 0.1649 0.2177 0.6483 0.6976 0.9143 0.9456 1.7647 1.8296 2.0800 2.0893 2.1407 2.2068 2.4701 2.5538 2.7728 2.8067 3.0468 3.0492 3.2214 3.2439 3.2733 3.2892 3.4491 3.4553 4.3529 4.3755 4.8993 4.9332 4.9992 5.0013 5.5136 5.5202 6.1437 6.1654 11.4443 11.4473 12.3934 12.3944 13.3128 13.3434 13.4433 13.4570 13.8652 13.9241 k = 0.2302 0.3986-0.0000 ( 3831 PWs) bands (ev): -18.9019 -18.9019 -15.3836 -15.3826 -12.3139 -12.3118 -10.9989 -10.9946 -10.9230 -10.9224 -5.4986 -5.4285 -3.6169 -3.4745 -3.4318 -3.3922 0.1571 0.2067 0.6570 0.7041 0.9281 0.9590 1.7705 1.8327 2.0795 2.0904 2.1450 2.2017 2.4511 2.5309 2.7653 2.7965 3.0396 3.0476 3.2247 3.2483 3.2666 3.2896 3.4491 3.4558 4.3767 4.3977 4.9297 4.9615 5.0017 5.0039 5.5000 5.5064 6.1156 6.1368 11.4300 11.4338 12.3719 12.3751 13.3179 13.3449 13.4256 13.4367 13.8338 13.8893 k = 0.2222 0.3849-0.0000 ( 3837 PWs) bands (ev): -18.9028 -18.9028 -15.3822 -15.3813 -12.3157 -12.3138 -10.9954 -10.9915 -10.9221 -10.9216 -5.4972 -5.4316 -3.6135 -3.4797 -3.4330 -3.3956 0.1489 0.1953 0.6672 0.7122 0.9416 0.9718 1.7768 1.8363 2.0789 2.0913 2.1493 2.1962 2.4332 2.5090 2.7574 2.7855 3.0270 3.0446 3.2277 3.2510 3.2636 3.2914 3.4475 3.4548 4.4050 4.4241 4.9599 4.9895 5.0049 5.0068 5.4855 5.4917 6.0860 6.1066 11.4098 11.4145 12.3552 12.3606 13.3215 13.3416 13.4101 13.4157 13.8039 13.8558 k = 0.2143 0.3712-0.0000 ( 3827 PWs) bands (ev): -18.9038 -18.9038 -15.3807 -15.3799 -12.3177 -12.3159 -10.9917 -10.9882 -10.9211 -10.9208 -5.4958 -5.4347 -3.6101 -3.4851 -3.4343 -3.3992 0.1404 0.1836 0.6789 0.7218 0.9548 0.9843 1.7837 1.8403 2.0784 2.0922 2.1535 2.1905 2.4168 2.4884 2.7491 2.7738 3.0119 3.0379 3.2305 3.2501 3.2663 3.2945 3.4443 3.4522 4.4371 4.4544 4.9889 5.0055 5.0109 5.0201 5.4702 5.4760 6.0553 6.0751 11.3831 11.3887 12.3443 12.3517 13.3198 13.3285 13.3984 13.4030 13.7747 13.8230 k = 0.2063 0.3574-0.0000 ( 3827 PWs) bands (ev): -18.9048 -18.9048 -15.3792 -15.3784 -12.3198 -12.3181 -10.9877 -10.9846 -10.9201 -10.9200 -5.4945 -5.4378 -3.6067 -3.4906 -3.4357 -3.4029 0.1314 0.1715 0.6920 0.7329 0.9677 0.9962 1.7909 1.8448 2.0779 2.0930 2.1576 2.1846 2.4017 2.4689 2.7402 2.7612 2.9949 3.0275 3.2331 3.2484 3.2720 3.2988 3.4397 3.4482 4.4727 4.4881 5.0073 5.0088 5.0254 5.0478 5.4539 5.4595 6.0236 6.0427 11.3497 11.3559 12.3397 12.3491 13.3053 13.3075 13.3912 13.4054 13.7454 13.7901 k = 0.1984 0.3437-0.0000 ( 3827 PWs) bands (ev): -18.9059 -18.9058 -15.3775 -15.3768 -12.3220 -12.3205 -10.9836 -10.9809 -10.9191 -10.9190 -5.4933 -5.4411 -3.6034 -3.4962 -3.4372 -3.4067 0.1222 0.1591 0.7065 0.7454 0.9802 1.0077 1.7986 1.8496 2.0773 2.0935 2.1615 2.1786 2.3881 2.4508 2.7308 2.7474 2.9765 3.0139 3.2356 3.2476 3.2789 3.3042 3.4340 3.4429 4.5110 4.5246 5.0116 5.0122 5.0530 5.0756 5.4369 5.4423 5.9914 6.0097 11.3097 11.3162 12.3417 12.3528 13.2765 13.2845 13.3949 13.4138 13.7155 13.7568 k = 0.1905 0.3299-0.0000 ( 3821 PWs) bands (ev): -18.9070 -18.9070 -15.3758 -15.3751 -12.3243 -12.3230 -10.9793 -10.9770 -10.9181 -10.9179 -5.4921 -5.4443 -3.6001 -3.5018 -3.4387 -3.4106 0.1127 0.1465 0.7224 0.7592 0.9923 1.0187 1.8068 1.8549 2.0769 2.0939 2.1652 2.1726 2.3760 2.4340 2.7208 2.7325 2.9574 2.9977 3.2380 3.2477 3.2866 3.3104 3.4274 3.4366 4.5512 4.5632 5.0144 5.0154 5.0818 5.1030 5.4192 5.4243 5.9591 5.9766 11.2634 11.2701 12.3502 12.3627 13.2449 13.2555 13.4052 13.4258 13.6848 13.7229 k = 0.1825 0.3162-0.0000 ( 3819 PWs) bands (ev): -18.9081 -18.9081 -15.3740 -15.3734 -12.3268 -12.3255 -10.9749 -10.9730 -10.9172 -10.9168 -5.4910 -5.4476 -3.5970 -3.5074 -3.4404 -3.4146 0.1029 0.1338 0.7395 0.7743 1.0041 1.0292 1.8152 1.8604 2.0764 2.0940 2.1667 2.1686 2.3654 2.4186 2.7099 2.7163 2.9379 2.9794 3.2403 3.2487 3.2949 3.3174 3.4201 3.4295 4.5926 4.6031 5.0172 5.0183 5.1105 5.1300 5.4008 5.4058 5.9273 5.9439 11.2117 11.2182 12.3645 12.3782 13.2120 13.2238 13.4194 13.4403 13.6534 13.6884 k = 0.1746 0.3024-0.0000 ( 3831 PWs) bands (ev): -18.9093 -18.9093 -15.3722 -15.3716 -12.3293 -12.3282 -10.9703 -10.9688 -10.9162 -10.9156 -5.4900 -5.4508 -3.5940 -3.5129 -3.4421 -3.4187 0.0929 0.1208 0.7578 0.7905 1.0154 1.0393 1.8240 1.8662 2.0759 2.0939 2.1611 2.1716 2.3561 2.4047 2.6981 2.6987 2.9185 2.9596 3.2425 3.2502 3.3036 3.3251 3.4123 3.4216 4.6343 4.6434 5.0200 5.0211 5.1388 5.1566 5.3819 5.3868 5.8963 5.9119 11.1552 11.1615 12.3840 12.3986 13.1788 13.1911 13.4363 13.4569 13.6215 13.6536 k = 0.1667 0.2887-0.0000 ( 3827 PWs) bands (ev): -18.9105 -18.9105 -15.3703 -15.3698 -12.3318 -12.3308 -10.9657 -10.9645 -10.9151 -10.9145 -5.4891 -5.4540 -3.5912 -3.5184 -3.4439 -3.4227 0.0827 0.1078 0.7773 0.8078 1.0265 1.0491 1.8330 1.8723 2.0755 2.0934 2.1559 2.1743 2.3481 2.3922 2.6797 2.6854 2.8996 2.9390 3.2446 3.2521 3.3128 3.3333 3.4043 3.4132 4.6753 4.6830 5.0227 5.0238 5.1668 5.1827 5.3625 5.3674 5.8667 5.8813 11.0950 11.1010 12.4077 12.4229 13.1458 13.1581 13.4551 13.4752 13.5895 13.6191 k = 0.1587 0.2749-0.0000 ( 3821 PWs) bands (ev): -18.9117 -18.9117 -15.3684 -15.3680 -12.3344 -12.3336 -10.9610 -10.9601 -10.9140 -10.9133 -5.4883 -5.4571 -3.5885 -3.5237 -3.4457 -3.4268 0.0724 0.0947 0.7978 0.8261 1.0372 1.0584 1.8423 1.8786 2.0751 2.0926 2.1513 2.1765 2.3415 2.3813 2.6595 2.6716 2.8814 2.9180 3.2466 3.2541 3.3220 3.3421 3.3965 3.4044 4.7144 4.7211 5.0255 5.0265 5.1947 5.2086 5.3429 5.3479 5.8391 5.8526 11.0320 11.0374 12.4346 12.4503 13.1133 13.1255 13.4750 13.4941 13.5590 13.5859 k = 0.1508 0.2612-0.0000 ( 3821 PWs) bands (ev): -18.9130 -18.9130 -15.3665 -15.3661 -12.3371 -12.3363 -10.9562 -10.9557 -10.9129 -10.9121 -5.4876 -5.4602 -3.5861 -3.5288 -3.4476 -3.4308 0.0620 0.0817 0.8192 0.8452 1.0476 1.0674 1.8517 1.8850 2.0747 2.0915 2.1474 2.1782 2.3359 2.3717 2.6382 2.6566 2.8641 2.8971 3.2486 3.2562 3.3310 3.3514 3.3892 3.3954 4.7506 4.7563 5.0281 5.0291 5.2229 5.2342 5.3230 5.3287 5.8139 5.8264 10.9670 10.9719 12.4637 12.4795 13.0821 13.0938 13.4931 13.5049 13.5391 13.5571 k = 0.1429 0.2474-0.0000 ( 3819 PWs) bands (ev): -18.9142 -18.9142 -15.3646 -15.3642 -12.3397 -12.3391 -10.9515 -10.9512 -10.9118 -10.9109 -5.4870 -5.4631 -3.5838 -3.5338 -3.4496 -3.4348 0.0515 0.0688 0.8414 0.8650 1.0577 1.0762 1.8612 1.8915 2.0742 2.0900 2.1442 2.1794 2.3315 2.3637 2.6161 2.6406 2.8476 2.8765 3.2504 3.2581 3.3389 3.3610 3.3834 3.3862 4.7827 4.7875 5.0307 5.0316 5.2512 5.2584 5.3036 5.3116 5.7917 5.8030 10.9007 10.9051 12.4937 12.5094 13.0527 13.0638 13.4856 13.4949 13.5477 13.5519 k = 0.1349 0.2337-0.0000 ( 3815 PWs) bands (ev): -18.9154 -18.9154 -15.3626 -15.3624 -12.3424 -12.3418 -10.9468 -10.9468 -10.9107 -10.9097 -5.4866 -5.4660 -3.5818 -3.5385 -3.4515 -3.4386 0.0411 0.0560 0.8641 0.8853 1.0675 1.0846 1.8707 1.8981 2.0738 2.0882 2.1417 2.1801 2.3280 2.3570 2.5934 2.6234 2.8319 2.8564 3.2521 3.2600 3.3438 3.3709 3.3772 3.3810 4.8097 4.8137 5.0332 5.0341 5.2705 5.2728 5.2923 5.3077 5.7728 5.7828 10.8341 10.8379 12.5231 12.5385 13.0262 13.0364 13.4576 13.4728 13.5656 13.5767 k = 0.1270 0.2199-0.0000 ( 3813 PWs) bands (ev): -18.9166 -18.9166 -15.3608 -15.3605 -12.3450 -12.3445 -10.9424 -10.9422 -10.9096 -10.9085 -5.4863 -5.4687 -3.5800 -3.5430 -3.4535 -3.4424 0.0307 0.0434 0.8874 0.9061 1.0770 1.0927 1.8801 1.9046 2.0733 2.0863 2.1399 2.1801 2.3255 2.3516 2.5707 2.6052 2.8169 2.8372 3.2537 3.2616 3.3438 3.3678 3.3814 3.3838 4.8307 4.8340 5.0356 5.0364 5.2587 5.2594 5.3175 5.3297 5.7573 5.7661 10.7676 10.7709 12.5503 12.5650 13.0039 13.0128 13.4297 13.4453 13.5925 13.6047 k = 0.1190 0.2062-0.0000 ( 3813 PWs) bands (ev): -18.9178 -18.9178 -15.3589 -15.3587 -12.3475 -12.3472 -10.9380 -10.9377 -10.9085 -10.9073 -5.4860 -5.4713 -3.5784 -3.5473 -3.4554 -3.4461 0.0205 0.0312 0.9108 0.9271 1.0861 1.1005 1.8895 1.9112 2.0728 2.0841 2.1388 2.1796 2.3238 2.3476 2.5481 2.5862 2.8024 2.8187 3.2551 3.2631 3.3400 3.3590 3.3910 3.3918 4.8453 4.8480 5.0379 5.0386 5.2401 5.2405 5.3508 5.3602 5.7454 5.7530 10.7019 10.7047 12.5734 12.5868 12.9875 12.9947 13.4032 13.4181 13.6229 13.6351 k = 0.1111 0.1925-0.0000 ( 3809 PWs) bands (ev): -18.9190 -18.9190 -15.3571 -15.3569 -12.3500 -12.3497 -10.9338 -10.9333 -10.9073 -10.9062 -5.4859 -5.4737 -3.5771 -3.5512 -3.4574 -3.4495 0.0104 0.0194 0.9344 0.9482 1.0949 1.1080 1.8988 1.9176 2.0723 2.0819 2.1384 2.1784 2.3230 2.3448 2.5262 2.5666 2.7885 2.8012 3.2564 3.2642 3.3343 3.3504 3.4003 3.4023 4.8536 4.8557 5.0400 5.0408 5.2205 5.2214 5.3863 5.3939 5.7368 5.7433 10.6377 10.6400 12.5902 12.6018 12.9787 12.9838 13.3785 13.3925 13.6557 13.6675 k = 0.1032 0.1787-0.0000 ( 3805 PWs) bands (ev): -18.9201 -18.9201 -15.3554 -15.3552 -12.3525 -12.3522 -10.9297 -10.9291 -10.9062 -10.9051 -5.4859 -5.4759 -3.5760 -3.5549 -3.4592 -3.4528 0.0007 0.0080 0.9578 0.9692 1.1034 1.1152 1.9077 1.9239 2.0716 2.0796 2.1384 2.1766 2.3229 2.3431 2.5052 2.5466 2.7749 2.7845 3.2576 3.2651 3.3282 3.3421 3.4106 3.4128 4.8561 4.8576 5.0421 5.0428 5.2013 5.2023 5.4233 5.4294 5.7313 5.7367 10.5753 10.5772 12.5991 12.6085 12.9790 12.9816 13.3559 13.3688 13.6906 13.7018 k = 0.0952 0.1650-0.0000 ( 3807 PWs) bands (ev): -18.9212 -18.9212 -15.3537 -15.3536 -12.3548 -12.3546 -10.9259 -10.9252 -10.9051 -10.9040 -5.4860 -5.4780 -3.5751 -3.5582 -3.4611 -3.4559 -0.0087 -0.0029 0.9808 0.9898 1.1116 1.1221 1.9164 1.9301 2.0709 2.0774 2.1389 2.1742 2.3234 2.3423 2.4854 2.5266 2.7617 2.7686 3.2586 3.2657 3.3222 3.3343 3.4211 3.4232 4.8535 4.8546 5.0440 5.0446 5.1827 5.1837 5.4612 5.4661 5.7284 5.7329 10.5154 10.5169 12.5996 12.6067 12.9881 12.9883 13.3355 13.3474 13.7274 13.7379 k = 0.0873 0.1512-0.0000 ( 3807 PWs) bands (ev): -18.9222 -18.9222 -15.3521 -15.3520 -12.3570 -12.3568 -10.9222 -10.9214 -10.9040 -10.9030 -5.4862 -5.4799 -3.5745 -3.5612 -3.4629 -3.4588 -0.0177 -0.0131 1.0031 1.0100 1.1193 1.1287 1.9247 1.9360 2.0700 2.0751 2.1398 2.1713 2.3247 2.3424 2.4671 2.5068 2.7487 2.7535 3.2594 3.2659 3.3166 3.3270 3.4315 3.4333 4.8468 4.8476 5.0457 5.0463 5.1648 5.1658 5.4992 5.5032 5.7277 5.7314 10.4583 10.4595 12.5926 12.5976 13.0028 13.0045 13.3173 13.3281 13.7659 13.7757 k = 0.0794 0.1375-0.0000 ( 3813 PWs) bands (ev): -18.9231 -18.9231 -15.3506 -15.3506 -12.3591 -12.3589 -10.9187 -10.9180 -10.9029 -10.9020 -5.4864 -5.4816 -3.5741 -3.5639 -3.4646 -3.4615 -0.0262 -0.0227 1.0246 1.0294 1.1267 1.1349 1.9326 1.9416 2.0691 2.0730 2.1409 2.1681 2.3265 2.3431 2.4505 2.4875 2.7360 2.7391 3.2600 3.2658 3.3116 3.3203 3.4417 3.4432 4.8371 4.8376 5.0474 5.0479 5.1478 5.1487 5.5366 5.5398 5.7286 5.7316 10.4045 10.4054 12.5800 12.5834 13.0229 13.0260 13.3015 13.3112 13.8062 13.8152 k = 0.0714 0.1237-0.0000 ( 3813 PWs) bands (ev): -18.9240 -18.9240 -15.3492 -15.3492 -12.3610 -12.3609 -10.9156 -10.9149 -10.9019 -10.9010 -5.4867 -5.4832 -3.5738 -3.5663 -3.4662 -3.4639 -0.0341 -0.0316 1.0448 1.0480 1.1336 1.1407 1.9399 1.9470 2.0681 2.0709 2.1421 2.1647 2.3289 2.3443 2.4359 2.4691 2.7237 2.7255 3.2603 3.2653 3.3072 3.3143 3.4514 3.4526 4.8254 4.8258 5.0488 5.0493 5.1319 5.1327 5.5727 5.5753 5.7308 5.7333 10.3545 10.3551 12.5639 12.5661 13.0462 13.0502 13.2882 13.2967 13.8480 13.8562 k = 0.0635 0.1100-0.0000 ( 3813 PWs) bands (ev): -18.9248 -18.9248 -15.3480 -15.3479 -12.3628 -12.3627 -10.9128 -10.9122 -10.9008 -10.9000 -5.4870 -5.4845 -3.5737 -3.5684 -3.4676 -3.4660 -0.0415 -0.0396 1.0636 1.0654 1.1401 1.1460 1.9467 1.9520 2.0670 2.0689 2.1433 2.1611 2.3317 2.3456 2.4233 2.4520 2.7117 2.7127 3.2604 3.2644 3.3035 3.3090 3.4606 3.4614 4.8127 4.8129 5.0501 5.0505 5.1172 5.1178 5.6067 5.6088 5.7338 5.7358 10.3085 10.3090 12.5461 12.5475 13.0706 13.0748 13.2773 13.2846 13.8913 13.8987 k = 0.0556 0.0962-0.0000 ( 3813 PWs) bands (ev): -18.9256 -18.9256 -15.3468 -15.3468 -12.3643 -12.3643 -10.9103 -10.9098 -10.8997 -10.8991 -5.4873 -5.4857 -3.5737 -3.5701 -3.4690 -3.4679 -0.0481 -0.0469 1.0807 1.0814 1.1462 1.1509 1.9529 1.9566 2.0658 2.0671 2.1444 2.1576 2.3349 2.3469 2.4129 2.4364 2.7004 2.7008 3.2603 3.2632 3.3006 3.3046 3.4690 3.4696 4.7997 4.7998 5.0512 5.0516 5.1039 5.1044 5.6382 5.6398 5.7373 5.7388 10.2670 10.2673 12.5281 12.5289 13.0942 13.0982 13.2692 13.2752 13.9359 13.9425 k = 0.0476 0.0825-0.0000 ( 3819 PWs) bands (ev): -18.9262 -18.9262 -15.3458 -15.3458 -12.3657 -12.3657 -10.9082 -10.9078 -10.8986 -10.8982 -5.4877 -5.4866 -3.5739 -3.5716 -3.4702 -3.4695 -0.0540 -0.0532 1.0959 1.0959 1.1517 1.1553 1.9584 1.9609 2.0645 2.0653 2.1453 2.1544 2.3381 2.3479 2.4047 2.4226 2.6897 2.6898 3.2599 3.2619 3.2982 3.3009 3.4765 3.4769 4.7871 4.7871 5.0520 5.0523 5.0921 5.0926 5.6665 5.6678 5.7409 5.7421 10.2302 10.2304 12.5109 12.5113 13.1155 13.1188 13.2639 13.2685 13.9816 13.9874 k = 0.0397 0.0687-0.0000 ( 3815 PWs) bands (ev): -18.9267 -18.9267 -15.3450 -15.3450 -12.3669 -12.3669 -10.9065 -10.9063 -10.8976 -10.8973 -5.4881 -5.4874 -3.5741 -3.5728 -3.4713 -3.4709 -0.0591 -0.0586 1.1086 1.1089 1.1566 1.1591 1.9631 1.9646 2.0634 2.0638 2.1459 2.1516 2.3412 2.3484 2.3986 2.4110 2.6801 2.6801 3.2593 3.2606 3.2965 3.2981 3.4831 3.4834 4.7755 4.7755 5.0525 5.0527 5.0822 5.0825 5.6912 5.6921 5.7446 5.7455 10.1986 10.1987 12.4952 12.4955 13.1333 13.1357 13.2617 13.2648 14.0282 14.0331 k = 0.0317 0.0550-0.0000 ( 3811 PWs) bands (ev): -18.9272 -18.9272 -15.3443 -15.3443 -12.3679 -12.3679 -10.9052 -10.9051 -10.8966 -10.8965 -5.4884 -5.4881 -3.5743 -3.5737 -3.4722 -3.4720 -0.0633 -0.0631 1.1192 1.1196 1.1608 1.1624 1.9670 1.9678 2.0623 2.0625 2.1461 2.1492 2.3439 2.3484 2.3943 2.4018 2.6717 2.6718 3.2586 3.2593 3.2951 3.2960 3.4887 3.4888 4.7655 4.7655 5.0526 5.0527 5.0742 5.0745 5.7116 5.7123 5.7481 5.7488 10.1723 10.1724 12.4818 12.4819 13.1468 13.1483 13.2621 13.2640 14.0751 14.0791 k = 0.0238 0.0412-0.0000 ( 3811 PWs) bands (ev): -18.9276 -18.9276 -15.3437 -15.3437 -12.3687 -12.3687 -10.9042 -10.9042 -10.8958 -10.8957 -5.4887 -5.4885 -3.5746 -3.5743 -3.4729 -3.4728 -0.0667 -0.0666 1.1277 1.1279 1.1643 1.1651 1.9701 1.9705 2.0614 2.0615 2.1461 2.1475 2.3459 2.3481 2.3916 2.3951 2.6648 2.6649 3.2579 3.2582 3.2941 3.2945 3.4931 3.4931 4.7573 4.7573 5.0520 5.0522 5.0685 5.0686 5.7273 5.7277 5.7516 5.7520 10.1516 10.1516 12.4709 12.4710 13.1560 13.1567 13.2645 13.2653 14.1213 14.1243 k = 0.0159 0.0275-0.0000 ( 3807 PWs) bands (ev): -18.9278 -18.9278 -15.3433 -15.3433 -12.3693 -12.3693 -10.9036 -10.9036 -10.8952 -10.8952 -5.4889 -5.4888 -3.5748 -3.5747 -3.4734 -3.4734 -0.0691 -0.0691 1.1337 1.1338 1.1669 1.1672 1.9723 1.9724 2.0607 2.0608 2.1459 2.1463 2.3470 2.3477 2.3899 2.3910 2.6597 2.6598 3.2573 3.2574 3.2934 3.2935 3.4963 3.4963 4.7512 4.7512 5.0510 5.0510 5.0651 5.0651 5.7378 5.7379 5.7552 5.7554 10.1367 10.1367 12.4630 12.4630 13.1615 13.1617 13.2674 13.2677 14.1641 14.1658 k = 0.0079 0.0137-0.0000 ( 3811 PWs) bands (ev): -18.9280 -18.9280 -15.3430 -15.3430 -12.3696 -12.3696 -10.9032 -10.9032 -10.8948 -10.8948 -5.4890 -5.4890 -3.5750 -3.5750 -3.4738 -3.4738 -0.0706 -0.0706 1.1374 1.1374 1.1685 1.1685 1.9736 1.9736 2.0602 2.0602 2.1456 2.1457 2.3473 2.3474 2.3888 2.3890 2.6566 2.6566 3.2569 3.2569 3.2930 3.2930 3.4982 3.4982 4.7475 4.7475 5.0499 5.0499 5.0634 5.0634 5.7431 5.7431 5.7584 5.7585 10.1277 10.1277 12.4581 12.4581 13.1643 13.1644 13.2697 13.2698 14.1954 14.1958 k = 0.0000 0.0000 0.0000 ( 3811 PWs) bands (ev): -18.9280 -18.9280 -15.3430 -15.3430 -12.3697 -12.3697 -10.9031 -10.9031 -10.8947 -10.8947 -5.4891 -5.4891 -3.5751 -3.5751 -3.4739 -3.4739 -0.0711 -0.0711 1.1385 1.1385 1.1690 1.1690 1.9740 1.9740 2.0601 2.0601 2.1455 2.1455 2.3473 2.3473 2.3885 2.3885 2.6555 2.6555 3.2567 3.2567 3.2929 3.2929 3.4988 3.4988 4.7462 4.7462 5.0495 5.0495 5.0629 5.0629 5.7446 5.7446 5.7597 5.7597 10.1246 10.1246 12.4565 12.4565 13.1652 13.1652 13.2706 13.2706 14.2058 14.2058 k = 0.0000 0.0000 0.0000 ( 3811 PWs) bands (ev): -18.9280 -18.9280 -15.3430 -15.3430 -12.3697 -12.3697 -10.9031 -10.9031 -10.8947 -10.8947 -5.4891 -5.4891 -3.5751 -3.5751 -3.4739 -3.4739 -0.0711 -0.0711 1.1385 1.1385 1.1690 1.1690 1.9740 1.9740 2.0601 2.0601 2.1455 2.1455 2.3473 2.3473 2.3885 2.3885 2.6555 2.6555 3.2567 3.2567 3.2929 3.2929 3.4988 3.4988 4.7462 4.7462 5.0495 5.0495 5.0629 5.0629 5.7446 5.7446 5.7597 5.7597 10.1246 10.1246 12.4565 12.4565 13.1652 13.1652 13.2706 13.2706 14.2058 14.2058 k = 0.0000 0.0000 0.0160 ( 3811 PWs) bands (ev): -18.9279 -18.9279 -15.3429 -15.3429 -12.3700 -12.3700 -10.9030 -10.9030 -10.8946 -10.8946 -5.4892 -5.4892 -3.5751 -3.5751 -3.4742 -3.4742 -0.0704 -0.0704 1.1380 1.1388 1.1688 1.1688 1.9677 1.9677 2.0613 2.0613 2.1373 2.1524 2.3385 2.3550 2.3883 2.3883 2.6566 2.6566 3.2575 3.2575 3.2927 3.2947 3.4988 3.4988 4.7496 4.7496 5.0502 5.0502 5.0633 5.0640 5.7440 5.7449 5.7596 5.7596 10.1277 10.1277 12.4564 12.4564 13.1629 13.1681 13.2708 13.2708 14.2058 14.2058 k = 0.0000 0.0000 0.0320 ( 3805 PWs) bands (ev): -18.9277 -18.9277 -15.3426 -15.3426 -12.3707 -12.3707 -10.9028 -10.9028 -10.8945 -10.8945 -5.4896 -5.4896 -3.5753 -3.5752 -3.4753 -3.4753 -0.0684 -0.0684 1.1370 1.1386 1.1683 1.1683 1.9503 1.9503 2.0636 2.0636 2.1281 2.1581 2.3285 2.3614 2.3879 2.3879 2.6597 2.6597 3.2597 3.2597 3.2943 3.2982 3.4985 3.4985 4.7595 4.7595 5.0522 5.0522 5.0652 5.0666 5.7431 5.7449 5.7591 5.7591 10.1369 10.1369 12.4563 12.4563 13.1614 13.1717 13.2716 13.2716 14.2057 14.2057 k = 0.0000 0.0000 0.0480 ( 3811 PWs) bands (ev): -18.9272 -18.9272 -15.3422 -15.3422 -12.3720 -12.3720 -10.9024 -10.9024 -10.8942 -10.8942 -5.4902 -5.4902 -3.5756 -3.5755 -3.4771 -3.4771 -0.0650 -0.0650 1.1357 1.1380 1.1674 1.1674 1.9244 1.9244 2.0648 2.0648 2.1178 2.1623 2.3176 2.3663 2.3872 2.3872 2.6642 2.6642 3.2635 3.2635 3.2975 3.3033 3.4982 3.4982 4.7760 4.7760 5.0555 5.0555 5.0686 5.0706 5.7418 5.7446 5.7583 5.7583 10.1522 10.1522 12.4560 12.4560 13.1606 13.1759 13.2729 13.2729 14.2056 14.2056 k = 0.0000 0.0000 0.0640 ( 3793 PWs) bands (ev): -18.9266 -18.9266 -15.3417 -15.3417 -12.3737 -12.3737 -10.9019 -10.9019 -10.8938 -10.8937 -5.4911 -5.4911 -3.5760 -3.5758 -3.4796 -3.4796 -0.0604 -0.0604 1.1340 1.1371 1.1663 1.1663 1.8921 1.8921 2.0638 2.0638 2.1066 2.1650 2.3060 2.3699 2.3865 2.3865 2.6696 2.6696 3.2687 3.2687 3.3024 3.3099 3.4980 3.4980 4.7986 4.7986 5.0602 5.0602 5.0734 5.0761 5.7402 5.7439 5.7571 5.7571 10.1734 10.1734 12.4556 12.4556 13.1606 13.1809 13.2748 13.2748 14.2055 14.2055 k = 0.0000 0.0000 0.0800 ( 3799 PWs) bands (ev): -18.9258 -18.9258 -15.3410 -15.3410 -12.3759 -12.3759 -10.9013 -10.9013 -10.8932 -10.8932 -5.4922 -5.4922 -3.5765 -3.5763 -3.4828 -3.4828 -0.0545 -0.0545 1.1319 1.1358 1.1647 1.1647 1.8546 1.8546 2.0602 2.0602 2.0946 2.1660 2.2940 2.3719 2.3858 2.3858 2.6746 2.6746 3.2751 3.2751 3.3088 3.3179 3.4982 3.4982 4.8272 4.8272 5.0661 5.0661 5.0796 5.0830 5.7383 5.7429 5.7556 5.7556 10.2005 10.2005 12.4550 12.4550 13.1614 13.1865 13.2773 13.2773 14.2052 14.2052 k = 0.0000 0.0000 0.0960 ( 3811 PWs) bands (ev): -18.9249 -18.9249 -15.3401 -15.3401 -12.3785 -12.3785 -10.9006 -10.9006 -10.8926 -10.8926 -5.4935 -5.4935 -3.5770 -3.5769 -3.4866 -3.4866 -0.0475 -0.0475 1.1295 1.1341 1.1629 1.1629 1.8130 1.8130 2.0541 2.0541 2.0818 2.1652 2.2818 2.3726 2.3850 2.3850 2.6787 2.6787 3.2828 3.2828 3.3167 3.3272 3.4989 3.4989 4.8613 4.8613 5.0732 5.0732 5.0871 5.0911 5.7361 5.7415 5.7539 5.7539 10.2332 10.2332 12.4543 12.4543 13.1631 13.1928 13.2805 13.2805 14.2049 14.2049 k = 0.0000 0.0000 0.1120 ( 3811 PWs) bands (ev): -18.9238 -18.9238 -15.3391 -15.3391 -12.3816 -12.3816 -10.8997 -10.8997 -10.8919 -10.8918 -5.4950 -5.4950 -3.5777 -3.5775 -3.4910 -3.4910 -0.0393 -0.0393 1.1268 1.1321 1.1608 1.1608 1.7682 1.7682 2.0458 2.0458 2.0684 2.1623 2.2699 2.3719 2.3842 2.3842 2.6814 2.6814 3.2915 3.2915 3.3259 3.3377 3.5004 3.5004 4.9004 4.9004 5.0816 5.0816 5.0959 5.1006 5.7336 5.7399 5.7518 5.7518 10.2714 10.2714 12.4535 12.4535 13.1657 13.2000 13.2844 13.2844 14.2046 14.2046 k = 0.0000 0.0000 0.1280 ( 3816 PWs) bands (ev): -18.9225 -18.9225 -15.3380 -15.3380 -12.3851 -12.3851 -10.8987 -10.8987 -10.8910 -10.8910 -5.4968 -5.4968 -3.5785 -3.5783 -3.4960 -3.4960 -0.0302 -0.0302 1.1238 1.1297 1.1584 1.1584 1.7208 1.7208 2.0356 2.0356 2.0546 2.1573 2.2586 2.3699 2.3833 2.3833 2.6820 2.6820 3.3012 3.3012 3.3363 3.3492 3.5031 3.5031 4.9441 4.9441 5.0910 5.0910 5.1059 5.1112 5.7308 5.7380 5.7494 5.7494 10.3150 10.3150 12.4524 12.4524 13.1693 13.2079 13.2891 13.2891 14.2041 14.2041 k = 0.0000 0.0000 0.1440 ( 3822 PWs) bands (ev): -18.9211 -18.9211 -15.3367 -15.3367 -12.3890 -12.3890 -10.8975 -10.8975 -10.8901 -10.8900 -5.4987 -5.4987 -3.5794 -3.5791 -3.5014 -3.5014 -0.0201 -0.0201 1.1205 1.1270 1.1558 1.1558 1.6716 1.6716 2.0239 2.0239 2.0404 2.1501 2.2482 2.3668 2.3821 2.3821 2.6801 2.6801 3.3116 3.3116 3.3477 3.3616 3.5070 3.5070 4.9918 4.9918 5.1016 5.1016 5.1170 5.1228 5.7277 5.7357 5.7467 5.7467 10.3635 10.3635 12.4513 12.4513 13.1740 13.2166 13.2947 13.2947 14.2035 14.2035 k = 0.0000 0.0000 0.1599 ( 3822 PWs) bands (ev): -18.9196 -18.9196 -15.3354 -15.3354 -12.3933 -12.3933 -10.8963 -10.8963 -10.8891 -10.8890 -5.5008 -5.5008 -3.5803 -3.5801 -3.5073 -3.5073 -0.0093 -0.0093 1.1170 1.1241 1.1529 1.1529 1.6210 1.6210 2.0110 2.0110 2.0260 2.1406 2.2387 2.3625 2.3807 2.3807 2.6756 2.6756 3.3227 3.3227 3.3601 3.3747 3.5124 3.5124 5.0425 5.0425 5.1137 5.1137 5.1291 5.1355 5.7244 5.7331 5.7438 5.7438 10.4168 10.4168 12.4499 12.4499 13.1798 13.2263 13.3013 13.3013 14.2027 14.2027 k = 0.0000 0.0000 0.1759 ( 3822 PWs) bands (ev): -18.9180 -18.9180 -15.3339 -15.3339 -12.3979 -12.3979 -10.8950 -10.8950 -10.8880 -10.8879 -5.5031 -5.5031 -3.5813 -3.5811 -3.5136 -3.5136 0.0022 0.0022 1.1132 1.1209 1.1499 1.1499 1.5696 1.5696 1.9972 1.9972 2.0114 2.1291 2.2303 2.3572 2.3791 2.3791 2.6683 2.6683 3.3342 3.3342 3.3732 3.3885 3.5193 3.5193 5.0940 5.0940 5.1289 5.1289 5.1422 5.1491 5.7208 5.7303 5.7406 5.7406 10.4745 10.4745 12.4485 12.4485 13.1868 13.2369 13.3088 13.3088 14.2018 14.2018 k = 0.0000 0.0000 0.1919 ( 3822 PWs) bands (ev): -18.9162 -18.9162 -15.3323 -15.3323 -12.4028 -12.4028 -10.8936 -10.8936 -10.8868 -10.8867 -5.5055 -5.5055 -3.5824 -3.5821 -3.5203 -3.5203 0.0143 0.0143 1.1093 1.1174 1.1466 1.1466 1.5178 1.5178 1.9826 1.9826 1.9967 2.1159 2.2228 2.3510 2.3771 2.3771 2.6583 2.6583 3.3461 3.3461 3.3870 3.4027 3.5279 3.5279 5.1298 5.1298 5.1560 5.1630 5.1630 5.1634 5.7170 5.7272 5.7371 5.7371 10.5363 10.5363 12.4470 12.4470 13.1950 13.2484 13.3175 13.3175 14.2006 14.2006 k = 0.0000 0.0000 0.2079 ( 3822 PWs) bands (ev): -18.9144 -18.9144 -15.3306 -15.3306 -12.4079 -12.4079 -10.8921 -10.8921 -10.8856 -10.8855 -5.5080 -5.5080 -3.5836 -3.5833 -3.5272 -3.5272 0.0268 0.0268 1.1051 1.1138 1.1432 1.1432 1.4662 1.4662 1.9675 1.9675 1.9821 2.1014 2.2159 2.3440 2.3747 2.3747 2.6458 2.6458 3.3582 3.3582 3.4012 3.4172 3.5380 3.5380 5.1468 5.1468 5.1705 5.1784 5.2186 5.2186 5.7129 5.7238 5.7334 5.7334 10.6019 10.6019 12.4455 12.4455 13.2045 13.2609 13.3273 13.3273 14.1993 14.1993 k = 0.0000 0.0000 0.2239 ( 3822 PWs) bands (ev): -18.9124 -18.9124 -15.3289 -15.3288 -12.4133 -12.4133 -10.8906 -10.8906 -10.8843 -10.8842 -5.5107 -5.5107 -3.5848 -3.5845 -3.5343 -3.5343 0.0396 0.0396 1.1009 1.1099 1.1397 1.1397 1.4150 1.4150 1.9520 1.9520 1.9677 2.0859 2.2096 2.3363 2.3721 2.3721 2.6309 2.6309 3.3705 3.3705 3.4157 3.4320 3.5495 3.5495 5.1616 5.1616 5.1857 5.1940 5.2785 5.2785 5.7087 5.7202 5.7295 5.7295 10.6709 10.6709 12.4441 12.4441 13.2152 13.2745 13.3382 13.3382 14.1976 14.1976 k = 0.0000 0.0000 0.2399 ( 3822 PWs) bands (ev): -18.9104 -18.9104 -15.3270 -15.3270 -12.4189 -12.4189 -10.8890 -10.8890 -10.8829 -10.8829 -5.5134 -5.5134 -3.5861 -3.5858 -3.5415 -3.5415 0.0526 0.0526 1.0966 1.1059 1.1360 1.1360 1.3647 1.3647 1.9364 1.9364 1.9534 2.0698 2.2036 2.3281 2.3692 2.3692 2.6138 2.6138 3.3829 3.3829 3.4305 3.4469 3.5624 3.5624 5.1762 5.1762 5.2013 5.2101 5.3400 5.3400 5.7042 5.7163 5.7253 5.7253 10.7429 10.7429 12.4429 12.4429 13.2273 13.2890 13.3504 13.3504 14.1956 14.1956 k = 0.0000 0.0000 0.2559 ( 3834 PWs) bands (ev): -18.9084 -18.9084 -15.3252 -15.3252 -12.4246 -12.4246 -10.8873 -10.8873 -10.8816 -10.8815 -5.5162 -5.5162 -3.5874 -3.5871 -3.5489 -3.5489 0.0656 0.0656 1.0922 1.1017 1.1321 1.1321 1.3156 1.3156 1.9205 1.9205 1.9394 2.0533 2.1978 2.3193 2.3660 2.3660 2.5950 2.5950 3.3952 3.3952 3.4453 3.4617 3.5765 3.5765 5.1910 5.1910 5.2172 5.2264 5.4023 5.4023 5.6996 5.7122 5.7210 5.7210 10.8174 10.8174 12.4421 12.4421 13.2406 13.3046 13.3638 13.3638 14.1933 14.1933 k = 0.0000 0.0000 0.2719 ( 3840 PWs) bands (ev): -18.9063 -18.9063 -15.3233 -15.3233 -12.4305 -12.4305 -10.8856 -10.8856 -10.8802 -10.8801 -5.5190 -5.5190 -3.5888 -3.5884 -3.5563 -3.5563 0.0785 0.0785 1.0877 1.0975 1.1281 1.1281 1.2681 1.2681 1.9048 1.9048 1.9258 2.0366 2.1922 2.3102 2.3626 2.3626 2.5746 2.5746 3.4075 3.4075 3.4601 3.4764 3.5915 3.5915 5.2059 5.2059 5.2335 5.2431 5.4647 5.4647 5.6947 5.7079 5.7166 5.7166 10.8941 10.8941 12.4419 12.4419 13.2553 13.3212 13.3784 13.3784 14.1905 14.1905 k = 0.0000 0.0000 0.2879 ( 3852 PWs) bands (ev): -18.9041 -18.9041 -15.3214 -15.3214 -12.4364 -12.4364 -10.8839 -10.8839 -10.8788 -10.8787 -5.5219 -5.5219 -3.5902 -3.5898 -3.5637 -3.5637 0.0911 0.0911 1.0833 1.0932 1.1236 1.1236 1.2226 1.2226 1.8891 1.8891 1.9126 2.0198 2.1868 2.3007 2.3591 2.3591 2.5530 2.5530 3.4197 3.4197 3.4748 3.4909 3.6073 3.6073 5.2209 5.2209 5.2499 5.2598 5.5269 5.5269 5.6898 5.7034 5.7120 5.7120 10.9724 10.9724 12.4425 12.4425 13.2713 13.3388 13.3943 13.3943 14.1872 14.1872 k = 0.0000 0.0000 0.3039 ( 3852 PWs) bands (ev): -18.9020 -18.9020 -15.3194 -15.3194 -12.4423 -12.4423 -10.8822 -10.8822 -10.8773 -10.8773 -5.5248 -5.5248 -3.5916 -3.5912 -3.5710 -3.5710 0.1034 0.1034 1.0790 1.0889 1.1179 1.1179 1.1803 1.1803 1.8738 1.8738 1.8999 2.0033 2.1817 2.2912 2.3554 2.3554 2.5305 2.5305 3.4317 3.4317 3.4892 3.5051 3.6236 3.6236 5.2360 5.2360 5.2663 5.2766 5.5884 5.5884 5.6847 5.6987 5.7073 5.7073 11.0517 11.0517 12.4443 12.4443 13.2884 13.3573 13.4113 13.4113 14.1833 14.1833 k = 0.0000 0.0000 0.3199 ( 3852 PWs) bands (ev): -18.8999 -18.8999 -15.3175 -15.3175 -12.4482 -12.4482 -10.8805 -10.8805 -10.8759 -10.8758 -5.5277 -5.5277 -3.5930 -3.5926 -3.5782 -3.5782 0.1152 0.1152 1.0747 1.0847 1.1072 1.1072 1.1451 1.1451 1.8589 1.8589 1.8879 1.9870 2.1768 2.2815 2.3516 2.3516 2.5074 2.5074 3.4435 3.4435 3.5033 3.5189 3.6403 3.6403 5.2509 5.2509 5.2827 5.2933 5.6486 5.6486 5.6795 5.6938 5.7027 5.7027 11.1315 11.1315 12.4477 12.4477 13.3067 13.3765 13.4295 13.4295 14.1788 14.1788 k = 0.0000 0.0000 0.3359 ( 3864 PWs) bands (ev): -18.8978 -18.8978 -15.3156 -15.3156 -12.4541 -12.4541 -10.8788 -10.8788 -10.8745 -10.8744 -5.5305 -5.5305 -3.5944 -3.5940 -3.5853 -3.5853 0.1264 0.1264 1.0706 1.0804 1.0822 1.0822 1.1264 1.1264 1.8443 1.8443 1.8764 1.9710 2.1722 2.2718 2.3478 2.3478 2.4840 2.4840 3.4549 3.4549 3.5171 3.5322 3.6571 3.6571 5.2657 5.2657 5.2990 5.3099 5.6742 5.6888 5.6950 5.6950 5.7103 5.7103 11.2109 11.2109 12.4531 12.4531 13.3261 13.3966 13.4487 13.4487 14.1736 14.1736 k = 0.0000 0.0000 0.3519 ( 3876 PWs) bands (ev): -18.8957 -18.8957 -15.3137 -15.3137 -12.4599 -12.4599 -10.8772 -10.8772 -10.8731 -10.8731 -5.5332 -5.5332 -3.5957 -3.5954 -3.5921 -3.5921 0.1369 0.1369 1.0486 1.0486 1.0665 1.0762 1.1189 1.1189 1.8302 1.8302 1.8656 1.9554 2.1678 2.2621 2.3440 2.3440 2.4607 2.4607 3.4660 3.4660 3.5303 3.5449 3.6739 3.6739 5.2802 5.2802 5.3151 5.3262 5.6688 5.6836 5.6918 5.6918 5.7657 5.7657 11.2893 11.2893 12.4612 12.4612 13.3464 13.4172 13.4689 13.4689 14.1675 14.1675 k = 0.0000 0.0000 0.3679 ( 3864 PWs) bands (ev): -18.8937 -18.8937 -15.3119 -15.3119 -12.4655 -12.4655 -10.8756 -10.8756 -10.8718 -10.8717 -5.5359 -5.5359 -3.5986 -3.5986 -3.5971 -3.5968 0.1466 0.1466 1.0148 1.0148 1.0627 1.0722 1.1144 1.1144 1.8168 1.8168 1.8556 1.9404 2.1638 2.2526 2.3402 2.3402 2.4377 2.4377 3.4767 3.4767 3.5431 3.5571 3.6905 3.6905 5.2944 5.2944 5.3308 5.3422 5.6634 5.6783 5.6869 5.6869 5.8207 5.8207 11.3657 11.3657 12.4725 12.4725 13.3676 13.4382 13.4899 13.4899 14.1602 14.1602 k = 0.0000 0.0000 0.3839 ( 3876 PWs) bands (ev): -18.8917 -18.8917 -15.3101 -15.3101 -12.4709 -12.4709 -10.8740 -10.8740 -10.8705 -10.8704 -5.5385 -5.5385 -3.6049 -3.6049 -3.5984 -3.5981 0.1554 0.1554 0.9827 0.9827 1.0591 1.0683 1.1108 1.1108 1.8038 1.8038 1.8462 1.9258 2.1602 2.2433 2.3364 2.3364 2.4152 2.4152 3.4868 3.4868 3.5552 3.5686 3.7068 3.7068 5.3082 5.3082 5.3462 5.3577 5.6579 5.6729 5.6819 5.6819 5.8733 5.8733 11.4392 11.4392 12.4879 12.4879 13.3895 13.4596 13.5116 13.5116 14.1510 14.1510 k = 0.0000 0.0000 0.3999 ( 3876 PWs) bands (ev): -18.8899 -18.8899 -15.3084 -15.3084 -12.4761 -12.4761 -10.8725 -10.8725 -10.8692 -10.8692 -5.5410 -5.5410 -3.6109 -3.6109 -3.5997 -3.5994 0.1633 0.1633 0.9530 0.9530 1.0557 1.0645 1.1078 1.1078 1.7916 1.7916 1.8376 1.9118 2.1569 2.2342 2.3327 2.3327 2.3936 2.3936 3.4965 3.4965 3.5667 3.5793 3.7226 3.7226 5.3215 5.3215 5.3611 5.3727 5.6525 5.6674 5.6770 5.6770 5.9232 5.9232 11.5087 11.5087 12.5081 12.5081 13.4118 13.4809 13.5339 13.5339 14.1378 14.1378 k = 0.0000 0.0000 0.4159 ( 3876 PWs) bands (ev): -18.8881 -18.8881 -15.3067 -15.3067 -12.4810 -12.4810 -10.8711 -10.8711 -10.8681 -10.8680 -5.5434 -5.5434 -3.6164 -3.6164 -3.6009 -3.6006 0.1702 0.1702 0.9259 0.9259 1.0526 1.0609 1.1051 1.1051 1.7802 1.7802 1.8299 1.8985 2.1541 2.2253 2.3290 2.3290 2.3731 2.3731 3.5055 3.5055 3.5775 3.5893 3.7377 3.7377 5.3342 5.3342 5.3755 5.3872 5.6470 5.6618 5.6720 5.6720 5.9702 5.9702 11.5731 11.5731 12.5338 12.5338 13.4345 13.5021 13.5565 13.5565 14.1145 14.1145 k = 0.0000 0.0000 0.4319 ( 3876 PWs) bands (ev): -18.8864 -18.8864 -15.3052 -15.3052 -12.4857 -12.4857 -10.8697 -10.8697 -10.8669 -10.8669 -5.5456 -5.5456 -3.6216 -3.6216 -3.6020 -3.6017 0.1762 0.1762 0.9014 0.9014 1.0497 1.0575 1.1027 1.1027 1.7695 1.7695 1.8230 1.8858 2.1517 2.2168 2.3249 2.3249 2.3543 2.3543 3.5139 3.5139 3.5875 3.5985 3.7519 3.7519 5.3463 5.3463 5.3893 5.4009 5.6417 5.6562 5.6672 5.6672 6.0139 6.0139 11.6315 11.6315 12.5658 12.5658 13.4573 13.5228 13.5792 13.5792 14.0781 14.0781 k = 0.0000 0.0000 0.4478 ( 3864 PWs) bands (ev): -18.8848 -18.8848 -15.3038 -15.3038 -12.4900 -12.4900 -10.8685 -10.8685 -10.8659 -10.8658 -5.5476 -5.5476 -3.6264 -3.6264 -3.6031 -3.6028 0.1812 0.1812 0.8797 0.8797 1.0472 1.0544 1.1006 1.1006 1.7598 1.7598 1.8171 1.8740 2.1499 2.2088 2.3196 2.3196 2.3383 2.3383 3.5217 3.5217 3.5968 3.6069 3.7653 3.7653 5.3576 5.3576 5.4024 5.4139 5.6364 5.6506 5.6625 5.6625 6.0542 6.0542 11.6832 11.6832 12.6044 12.6044 13.4799 13.5427 13.6018 13.6018 14.0326 14.0326 k = 0.0000 0.0000 0.4638 ( 3864 PWs) bands (ev): -18.8834 -18.8834 -15.3025 -15.3025 -12.4939 -12.4939 -10.8674 -10.8674 -10.8649 -10.8649 -5.5495 -5.5495 -3.6307 -3.6307 -3.6040 -3.6038 0.1853 0.1853 0.8606 0.8606 1.0449 1.0515 1.0987 1.0987 1.7508 1.7508 1.8120 1.8629 2.1486 2.2011 2.3103 2.3103 2.3280 2.3280 3.5287 3.5287 3.6052 3.6144 3.7776 3.7776 5.3681 5.3681 5.4148 5.4260 5.6313 5.6450 5.6581 5.6581 6.0907 6.0907 11.7277 11.7277 12.6494 12.6494 13.5021 13.5614 13.6239 13.6239 13.9812 13.9812 k = 0.0000 0.0000 0.4798 ( 3846 PWs) bands (ev): -18.8821 -18.8821 -15.3013 -15.3013 -12.4975 -12.4975 -10.8663 -10.8663 -10.8641 -10.8640 -5.5512 -5.5512 -3.6346 -3.6346 -3.6049 -3.6047 0.1886 0.1886 0.8441 0.8441 1.0429 1.0489 1.0971 1.0971 1.7429 1.7429 1.8079 1.8527 2.1477 2.1938 2.2978 2.2978 2.3230 2.3230 3.5350 3.5350 3.6129 3.6210 3.7888 3.7888 5.3777 5.3777 5.4263 5.4371 5.6265 5.6395 5.6539 5.6539 6.1235 6.1235 11.7650 11.7650 12.7004 12.7004 13.5236 13.5786 13.6451 13.6451 13.9257 13.9257 k = 0.0000 0.0000 0.4958 ( 3846 PWs) bands (ev): -18.8810 -18.8810 -15.3003 -15.3003 -12.5006 -12.5006 -10.8654 -10.8654 -10.8633 -10.8633 -5.5526 -5.5526 -3.6380 -3.6380 -3.6057 -3.6055 0.1911 0.1911 0.8301 0.8301 1.0413 1.0465 1.0957 1.0957 1.7358 1.7358 1.8047 1.8433 2.1474 2.1870 2.2852 2.2852 2.3199 2.3199 3.5405 3.5405 3.6196 3.6266 3.7986 3.7986 5.3862 5.3862 5.4369 5.4471 5.6221 5.6341 5.6500 5.6500 6.1522 6.1522 11.7954 11.7954 12.7560 12.7560 13.5441 13.5939 13.6651 13.6651 13.8673 13.8673 k = 0.0000 0.0000 0.5118 ( 3846 PWs) bands (ev): -18.8800 -18.8800 -15.2994 -15.2994 -12.5033 -12.5033 -10.8646 -10.8646 -10.8627 -10.8626 -5.5539 -5.5539 -3.6409 -3.6409 -3.6064 -3.6062 0.1930 0.1930 0.8186 0.8186 1.0400 1.0443 1.0945 1.0945 1.7298 1.7298 1.8024 1.8347 2.1476 2.1807 2.2740 2.2740 2.3176 2.3176 3.5451 3.5451 3.6254 3.6313 3.8071 3.8071 5.3937 5.3937 5.4466 5.4557 5.6181 5.6289 5.6466 5.6466 6.1768 6.1768 11.8195 11.8195 12.8145 12.8145 13.5632 13.6068 13.6833 13.6833 13.8078 13.8078 k = 0.0000 0.0000 0.5278 ( 3852 PWs) bands (ev): -18.8792 -18.8792 -15.2987 -15.2987 -12.5055 -12.5055 -10.8640 -10.8640 -10.8621 -10.8621 -5.5550 -5.5550 -3.6433 -3.6433 -3.6069 -3.6068 0.1944 0.1944 0.8092 0.8092 1.0389 1.0425 1.0936 1.0936 1.7248 1.7248 1.8011 1.8270 2.1484 2.1749 2.2646 2.2646 2.3159 2.3159 3.5490 3.5490 3.6303 3.6351 3.8142 3.8142 5.4000 5.4000 5.4550 5.4630 5.6148 5.6241 5.6436 5.6436 6.1970 6.1970 11.8380 11.8380 12.8733 12.8733 13.5805 13.6170 13.6982 13.6982 13.7502 13.7502 k = 0.0000 0.0000 0.5438 ( 3846 PWs) bands (ev): -18.8786 -18.8786 -15.2981 -15.2981 -12.5073 -12.5073 -10.8635 -10.8635 -10.8617 -10.8617 -5.5558 -5.5558 -3.6451 -3.6451 -3.6073 -3.6073 0.1953 0.1953 0.8022 0.8022 1.0383 1.0410 1.0928 1.0928 1.7210 1.7210 1.8009 1.8204 2.1497 2.1697 2.2572 2.2572 2.3145 2.3145 3.5520 3.5520 3.6343 3.6379 3.8197 3.8197 5.4050 5.4050 5.4622 5.4686 5.6123 5.6197 5.6412 5.6412 6.2129 6.2129 11.8515 11.8515 12.9289 12.9289 13.5957 13.6241 13.6878 13.6878 13.7190 13.7190 k = 0.0000 0.0000 0.5598 ( 3846 PWs) bands (ev): -18.8781 -18.8781 -15.2977 -15.2977 -12.5085 -12.5085 -10.8631 -10.8631 -10.8614 -10.8614 -5.5564 -5.5564 -3.6465 -3.6465 -3.6077 -3.6076 0.1959 0.1959 0.7972 0.7972 1.0379 1.0397 1.0923 1.0923 1.7182 1.7182 1.8016 1.8146 2.1517 2.1650 2.2518 2.2518 2.3136 2.3136 3.5542 3.5542 3.6373 3.6397 3.8237 3.8237 5.4086 5.4086 5.4678 5.4724 5.6108 5.6160 5.6395 5.6395 6.2243 6.2243 11.8608 11.8608 12.9764 12.9764 13.6084 13.6279 13.6440 13.6440 13.7262 13.7262 k = 0.0000 0.0000 0.5758 ( 3834 PWs) bands (ev): -18.8778 -18.8778 -15.2974 -15.2974 -12.5093 -12.5093 -10.8629 -10.8629 -10.8612 -10.8612 -5.5567 -5.5567 -3.6473 -3.6473 -3.6078 -3.6078 0.1963 0.1963 0.7942 0.7942 1.0379 1.0388 1.0920 1.0920 1.7166 1.7166 1.8035 1.8100 2.1542 2.1608 2.2485 2.2485 2.3131 2.3131 3.5555 3.5555 3.6394 3.6406 3.8262 3.8262 5.4108 5.4108 5.4718 5.4742 5.6105 5.6131 5.6384 5.6384 6.2312 6.2312 11.8661 11.8661 13.0094 13.0094 13.6119 13.6119 13.6183 13.6282 13.7321 13.7321 k = 0.0000 0.0000 0.5918 ( 3822 PWs) bands (ev): -18.8778 -18.8778 -15.2973 -15.2973 -12.5096 -12.5096 -10.8628 -10.8628 -10.8611 -10.8611 -5.5569 -5.5569 -3.6475 -3.6475 -3.6079 -3.6079 0.1964 0.1964 0.7934 0.7934 1.0382 1.0382 1.0919 1.0919 1.7161 1.7161 1.8063 1.8063 2.1572 2.1572 2.2474 2.2474 2.3129 2.3129 3.5560 3.5560 3.6405 3.6405 3.8270 3.8270 5.4115 5.4115 5.4740 5.4740 5.6112 5.6112 5.6380 5.6380 6.2334 6.2334 11.8679 11.8679 13.0214 13.0214 13.6002 13.6002 13.6249 13.6249 13.7342 13.7342 k = 0.0000 0.0000 0.5918 ( 3822 PWs) bands (ev): -18.8778 -18.8778 -15.2973 -15.2973 -12.5096 -12.5096 -10.8628 -10.8628 -10.8611 -10.8611 -5.5569 -5.5569 -3.6475 -3.6475 -3.6079 -3.6079 0.1964 0.1964 0.7934 0.7934 1.0382 1.0382 1.0919 1.0919 1.7161 1.7161 1.8063 1.8063 2.1572 2.1572 2.2474 2.2474 2.3129 2.3129 3.5560 3.5560 3.6405 3.6405 3.8270 3.8270 5.4115 5.4115 5.4740 5.4740 5.6112 5.6112 5.6380 5.6380 6.2334 6.2334 11.8679 11.8679 13.0214 13.0214 13.6002 13.6002 13.6249 13.6249 13.7342 13.7342 k = 0.0139 0.0080 0.5918 ( 3830 PWs) bands (ev): -18.8777 -18.8777 -15.2974 -15.2974 -12.5092 -12.5092 -10.8631 -10.8631 -10.8614 -10.8614 -5.5568 -5.5568 -3.6474 -3.6474 -3.6080 -3.6080 0.1952 0.1952 0.7931 0.7931 1.0380 1.0380 1.0918 1.0919 1.7151 1.7152 1.8052 1.8052 2.1582 2.1583 2.2515 2.2515 2.3145 2.3145 3.5562 3.5562 3.6407 3.6407 3.8270 3.8270 5.4108 5.4108 5.4732 5.4732 5.6103 5.6103 5.6371 5.6371 6.2333 6.2333 11.8692 11.8692 13.0201 13.0201 13.5641 13.5646 13.6488 13.6498 13.7467 13.7471 k = 0.0278 0.0160 0.5918 ( 3838 PWs) bands (ev): -18.8776 -18.8776 -15.2976 -15.2976 -12.5082 -12.5082 -10.8641 -10.8640 -10.8621 -10.8620 -5.5568 -5.5568 -3.6471 -3.6471 -3.6084 -3.6084 0.1918 0.1919 0.7924 0.7924 1.0372 1.0375 1.0916 1.0918 1.7122 1.7124 1.8021 1.8024 2.1614 2.1619 2.2630 2.2632 2.3191 2.3193 3.5570 3.5570 3.6414 3.6414 3.8269 3.8269 5.4085 5.4087 5.4709 5.4711 5.6074 5.6075 5.6343 5.6344 6.2328 6.2328 11.8730 11.8730 13.0163 13.0163 13.5140 13.5154 13.6647 13.6682 13.7820 13.7840 k = 0.0417 0.0241 0.5918 ( 3836 PWs) bands (ev): -18.8774 -18.8774 -15.2980 -15.2980 -12.5064 -12.5064 -10.8661 -10.8658 -10.8629 -10.8626 -5.5568 -5.5568 -3.6466 -3.6466 -3.6090 -3.6090 0.1863 0.1864 0.7912 0.7912 1.0357 1.0367 1.0914 1.0921 1.7069 1.7076 1.7979 1.7987 2.1672 2.1687 2.2810 2.2815 2.3268 2.3274 3.5584 3.5585 3.6425 3.6425 3.8268 3.8269 5.4044 5.4052 5.4671 5.4678 5.6026 5.6028 5.6298 5.6301 6.2321 6.2321 11.8793 11.8793 13.0100 13.0101 13.4622 13.4648 13.6708 13.6770 13.8309 13.8344 k = 0.0556 0.0321 0.5918 ( 3844 PWs) bands (ev): -18.8771 -18.8771 -15.2986 -15.2986 -12.5040 -12.5040 -10.8689 -10.8685 -10.8639 -10.8635 -5.5567 -5.5567 -3.6459 -3.6459 -3.6099 -3.6099 0.1788 0.1790 0.7896 0.7896 1.0332 1.0353 1.0911 1.0927 1.6991 1.7005 1.7933 1.7951 2.1758 2.1790 2.3039 2.3050 2.3375 2.3388 3.5604 3.5604 3.6441 3.6441 3.8267 3.8267 5.3983 5.4000 5.4620 5.4637 5.5955 5.5960 5.6238 5.6244 6.2310 6.2311 11.8881 11.8881 13.0017 13.0019 13.4106 13.4143 13.6733 13.6821 13.8856 13.8905 k = 0.0694 0.0401 0.5918 ( 3844 PWs) bands (ev): -18.8767 -18.8767 -15.2992 -15.2992 -12.5009 -12.5009 -10.8726 -10.8720 -10.8650 -10.8645 -5.5567 -5.5567 -3.6450 -3.6450 -3.6110 -3.6110 0.1695 0.1700 0.7875 0.7876 1.0295 1.0334 1.0911 1.0940 1.6887 1.6910 1.7894 1.7923 2.1875 2.1929 2.3307 2.3325 2.3512 2.3538 3.5628 3.5630 3.6461 3.6462 3.8265 3.8266 5.3898 5.3930 5.4560 5.4591 5.5862 5.5870 5.6165 5.6175 6.2297 6.2298 11.8992 11.8992 12.9915 12.9919 13.3597 13.3646 13.6748 13.6861 13.9430 13.9490 k = 0.0833 0.0481 0.5918 ( 3848 PWs) bands (ev): -18.8763 -18.8763 -15.3001 -15.3001 -12.4971 -12.4971 -10.8770 -10.8764 -10.8663 -10.8657 -5.5566 -5.5566 -3.6439 -3.6439 -3.6124 -3.6124 0.1588 0.1595 0.7848 0.7849 1.0245 1.0306 1.0915 1.0960 1.6759 1.6793 1.7867 1.7908 2.2019 2.2102 2.3592 2.3618 2.3689 2.3730 3.5658 3.5661 3.6485 3.6487 3.8263 3.8263 5.3788 5.3840 5.4495 5.4543 5.5745 5.5757 5.6081 5.6097 6.2282 6.2283 11.9125 11.9125 12.9798 12.9805 13.3101 13.3161 13.6761 13.6898 14.0008 14.0071 k = 0.0972 0.0561 0.5918 ( 3844 PWs) bands (ev): -18.8758 -18.8758 -15.3010 -15.3010 -12.4927 -12.4927 -10.8822 -10.8815 -10.8678 -10.8670 -5.5565 -5.5565 -3.6427 -3.6427 -3.6140 -3.6139 0.1468 0.1479 0.7815 0.7818 1.0183 1.0270 1.0922 1.0986 1.6616 1.6659 1.7853 1.7905 2.2189 2.2307 2.3835 2.3883 2.3961 2.4008 3.5693 3.5697 3.6513 3.6516 3.8260 3.8260 5.3652 5.3726 5.4427 5.4495 5.5605 5.5619 5.5991 5.6012 6.2265 6.2267 11.9278 11.9278 12.9669 12.9680 13.2618 13.2689 13.6775 13.6937 14.0457 14.0463 k = 0.1111 0.0642 0.5918 ( 3838 PWs) bands (ev): -18.8752 -18.8752 -15.3021 -15.3021 -12.4876 -12.4876 -10.8882 -10.8874 -10.8694 -10.8686 -5.5564 -5.5564 -3.6413 -3.6413 -3.6157 -3.6157 0.1340 0.1355 0.7776 0.7781 1.0111 1.0225 1.0934 1.1017 1.6464 1.6514 1.7851 1.7913 2.2382 2.2537 2.4058 2.4130 2.4296 2.4351 3.5732 3.5738 3.6546 3.6550 3.8256 3.8257 5.3492 5.3590 5.4358 5.4447 5.5442 5.5457 5.5895 5.5921 6.2246 6.2248 11.9450 11.9450 12.9532 12.9547 13.2152 13.2233 13.6794 13.6979 14.0441 14.0478 k = 0.1250 0.0722 0.5918 ( 3838 PWs) bands (ev): -18.8746 -18.8746 -15.3033 -15.3033 -12.4820 -12.4820 -10.8948 -10.8939 -10.8712 -10.8703 -5.5564 -5.5563 -3.6398 -3.6398 -3.6177 -3.6177 0.1206 0.1226 0.7730 0.7737 1.0031 1.0173 1.0949 1.1052 1.6306 1.6363 1.7859 1.7929 2.2595 2.2788 2.4302 2.4394 2.4650 2.4717 3.5776 3.5783 3.6582 3.6588 3.8251 3.8252 5.3310 5.3430 5.4291 5.4398 5.5258 5.5272 5.5794 5.5825 6.2225 6.2229 11.9637 11.9637 12.9389 12.9410 13.1705 13.1796 13.6819 13.7027 14.0354 14.0396 k = 0.1389 0.0802 0.5918 ( 3842 PWs) bands (ev): -18.8739 -18.8739 -15.3046 -15.3046 -12.4758 -12.4758 -10.9021 -10.9012 -10.8732 -10.8722 -5.5563 -5.5563 -3.6382 -3.6381 -3.6199 -3.6198 0.1069 0.1095 0.7676 0.7686 0.9946 1.0114 1.0968 1.1089 1.6149 1.6212 1.7876 1.7953 2.2823 2.3054 2.4571 2.4681 2.5014 2.5096 3.5824 3.5833 3.6622 3.6630 3.8245 3.8246 5.3108 5.3251 5.4224 5.4346 5.5055 5.5065 5.5691 5.5726 6.2203 6.2208 11.9838 11.9838 12.9244 12.9271 13.1278 13.1379 13.6851 13.7082 14.0245 14.0292 k = 0.1528 0.0882 0.5918 ( 3846 PWs) bands (ev): -18.8731 -18.8731 -15.3060 -15.3060 -12.4690 -12.4690 -10.9101 -10.9091 -10.8753 -10.8743 -5.5562 -5.5562 -3.6365 -3.6364 -3.6222 -3.6221 0.0933 0.0965 0.7613 0.7627 0.9857 1.0050 1.0988 1.1128 1.5996 1.6065 1.7899 1.7981 2.3065 2.3329 2.4866 2.4989 2.5384 2.5482 3.5875 3.5887 3.6665 3.6675 3.8237 3.8238 5.2889 5.3053 5.4157 5.4287 5.4837 5.4838 5.5586 5.5624 6.2181 6.2187 12.0047 12.0048 12.9098 12.9133 13.0876 13.0984 13.6894 13.7147 14.0122 14.0175 k = 0.1667 0.0962 0.5918 ( 3838 PWs) bands (ev): -18.8723 -18.8723 -15.3075 -15.3075 -12.4617 -12.4617 -10.9186 -10.9175 -10.8775 -10.8764 -5.5561 -5.5561 -3.6347 -3.6347 -3.6246 -3.6245 0.0799 0.0838 0.7541 0.7561 0.9768 0.9983 1.1010 1.1166 1.5851 1.5923 1.7927 1.8014 2.3318 2.3610 2.5187 2.5316 2.5756 2.5874 3.5930 3.5945 3.6712 3.6724 3.8229 3.8229 5.2656 5.2840 5.4088 5.4212 5.4592 5.4617 5.5481 5.5522 6.2158 6.2165 12.0262 12.0263 12.8952 12.8997 13.0501 13.0616 13.6947 13.7222 13.9988 14.0047 k = 0.1806 0.1042 0.5918 ( 3838 PWs) bands (ev): -18.8714 -18.8714 -15.3091 -15.3091 -12.4540 -12.4540 -10.9276 -10.9265 -10.8798 -10.8787 -5.5560 -5.5560 -3.6332 -3.6331 -3.6270 -3.6268 0.0670 0.0716 0.7459 0.7487 0.9679 0.9913 1.1033 1.1204 1.5714 1.5790 1.7960 1.8050 2.3578 2.3890 2.5533 2.5658 2.6128 2.6267 3.5987 3.6005 3.6760 3.6775 3.8218 3.8219 5.2411 5.2615 5.4016 5.4096 5.4331 5.4416 5.5377 5.5421 6.2134 6.2143 12.0477 12.0478 12.8809 12.8864 13.0157 13.0276 13.7014 13.7309 13.9844 13.9910 k = 0.1944 0.1123 0.5918 ( 3834 PWs) bands (ev): -18.8706 -18.8706 -15.3108 -15.3108 -12.4459 -12.4458 -10.9371 -10.9360 -10.8822 -10.8811 -5.5560 -5.5560 -3.6324 -3.6324 -3.6285 -3.6284 0.0549 0.0602 0.7367 0.7405 0.9594 0.9842 1.1056 1.1241 1.5589 1.5668 1.7996 1.8089 2.3844 2.4168 2.5902 2.6013 2.6498 2.6661 3.6046 3.6067 3.6811 3.6828 3.8206 3.8207 5.2159 5.2382 5.3902 5.3920 5.4076 5.4276 5.5276 5.5323 6.2110 6.2120 12.0687 12.0688 12.8670 12.8737 12.9847 12.9969 13.7097 13.7410 13.9692 13.9766 k = 0.2083 0.1203 0.5918 ( 3840 PWs) bands (ev): -18.8696 -18.8696 -15.3125 -15.3125 -12.4373 -12.4373 -10.9471 -10.9459 -10.8847 -10.8835 -5.5559 -5.5559 -3.6340 -3.6339 -3.6279 -3.6277 0.0437 0.0497 0.7265 0.7313 0.9513 0.9772 1.1079 1.1276 1.5474 1.5555 1.8034 1.8128 2.4112 2.4439 2.6291 2.6377 2.6863 2.7054 3.6107 3.6130 3.6864 3.6883 3.8191 3.8194 5.1902 5.2142 5.3642 5.3707 5.3924 5.4185 5.5179 5.5228 6.2087 6.2098 12.0886 12.0888 12.8535 12.8616 12.9576 12.9698 13.7198 13.7527 13.9533 13.9617 k = 0.2222 0.1283 0.5918 ( 3836 PWs) bands (ev): -18.8687 -18.8687 -15.3142 -15.3142 -12.4285 -12.4285 -10.9573 -10.9561 -10.8872 -10.8860 -5.5559 -5.5559 -3.6366 -3.6365 -3.6262 -3.6261 0.0335 0.0402 0.7152 0.7213 0.9436 0.9702 1.1101 1.1309 1.5371 1.5455 1.8075 1.8170 2.4380 2.4703 2.6697 2.6749 2.7223 2.7444 3.6168 3.6194 3.6916 3.6938 3.8174 3.8179 5.1643 5.1900 5.3348 5.3409 5.3840 5.4111 5.5088 5.5139 6.2064 6.2076 12.1068 12.1070 12.8406 12.8501 12.9347 12.9468 13.7319 13.7660 13.9368 13.9465 k = 0.2361 0.1363 0.5918 ( 3828 PWs) bands (ev): -18.8678 -18.8678 -15.3160 -15.3160 -12.4194 -12.4193 -10.9679 -10.9667 -10.8898 -10.8886 -5.5559 -5.5558 -3.6395 -3.6393 -3.6244 -3.6243 0.0245 0.0319 0.7030 0.7104 0.9366 0.9635 1.1124 1.1340 1.5281 1.5366 1.8116 1.8212 2.4645 2.4957 2.7116 2.7125 2.7577 2.7831 3.6230 3.6258 3.6969 3.6993 3.8154 3.8163 5.1385 5.1659 5.3036 5.3090 5.3766 5.4042 5.5004 5.5057 6.2041 6.2054 12.1226 12.1229 12.8285 12.8394 12.9162 12.9281 13.7462 13.7810 13.9197 13.9314 k = 0.2500 0.1443 0.5918 ( 3828 PWs) bands (ev): -18.8668 -18.8668 -15.3178 -15.3178 -12.4101 -12.4100 -10.9787 -10.9775 -10.8924 -10.8911 -5.5559 -5.5558 -3.6425 -3.6423 -3.6225 -3.6225 0.0168 0.0249 0.6898 0.6986 0.9302 0.9569 1.1146 1.1368 1.5202 1.5288 1.8159 1.8254 2.4906 2.5202 2.7500 2.7543 2.7923 2.8214 3.6291 3.6320 3.7021 3.7046 3.8132 3.8145 5.1131 5.1420 5.2710 5.2757 5.3693 5.3975 5.4928 5.4983 6.2018 6.2033 12.1356 12.1358 12.8174 12.8294 12.9023 12.9141 13.7631 13.7972 13.9024 13.9171 k = 0.2639 0.1524 0.5918 ( 3836 PWs) bands (ev): -18.8658 -18.8658 -15.3196 -15.3196 -12.4006 -12.4006 -10.9897 -10.9885 -10.8949 -10.8937 -5.5559 -5.5558 -3.6455 -3.6453 -3.6207 -3.6206 0.0105 0.0193 0.6757 0.6860 0.9243 0.9507 1.1168 1.1394 1.5135 1.5222 1.8201 1.8295 2.5158 2.5435 2.7873 2.7972 2.8266 2.8593 3.6350 3.6381 3.7069 3.7097 3.8108 3.8126 5.0883 5.1187 5.2373 5.2416 5.3620 5.3907 5.4861 5.4918 6.1996 6.2012 12.1453 12.1455 12.8076 12.8203 12.8929 12.9048 13.7827 13.8134 13.8849 13.9052 k = 0.2778 0.1604 0.5918 ( 3840 PWs) bands (ev): -18.8649 -18.8649 -15.3214 -15.3214 -12.3910 -12.3910 -11.0007 -10.9995 -10.8974 -10.8963 -5.5559 -5.5559 -3.6485 -3.6483 -3.6189 -3.6189 0.0056 0.0149 0.6609 0.6726 0.9191 0.9447 1.1190 1.1418 1.5080 1.5166 1.8243 1.8336 2.5402 2.5656 2.8241 2.8389 2.8614 2.8969 3.6406 3.6438 3.7114 3.7144 3.8082 3.8106 5.0645 5.0963 5.2030 5.2067 5.3548 5.3838 5.4804 5.4863 6.1975 6.1991 12.1515 12.1515 12.7991 12.8120 12.8879 12.9002 13.8050 13.8257 13.8678 13.9002 k = 0.2917 0.1684 0.5918 ( 3846 PWs) bands (ev): -18.8640 -18.8640 -15.3231 -15.3231 -12.3815 -12.3815 -11.0117 -11.0105 -10.8999 -10.8988 -5.5559 -5.5559 -3.6515 -3.6512 -3.6172 -3.6171 0.0020 0.0120 0.6455 0.6585 0.9145 0.9391 1.1211 1.1439 1.5035 1.5121 1.8285 1.8375 2.5635 2.5864 2.8598 2.8769 2.8989 2.9342 3.6458 3.6491 3.7155 3.7186 3.8053 3.8084 5.0420 5.0749 5.1683 5.1714 5.3476 5.3768 5.4757 5.4817 6.1955 6.1972 12.1540 12.1541 12.7918 12.8045 12.8871 12.9000 13.8273 13.8277 13.8540 13.9087 k = 0.3056 0.1764 0.5918 ( 3850 PWs) bands (ev): -18.8630 -18.8630 -15.3248 -15.3248 -12.3720 -12.3720 -11.0226 -11.0215 -10.9023 -10.9012 -5.5560 -5.5559 -3.6544 -3.6541 -3.6156 -3.6155 -0.0001 0.0103 0.6296 0.6439 0.9104 0.9338 1.1232 1.1458 1.5001 1.5085 1.8326 1.8413 2.5855 2.6060 2.8944 2.9099 2.9399 2.9712 3.6505 3.6540 3.7190 3.7224 3.8023 3.8062 5.0208 5.0548 5.1333 5.1359 5.3405 5.3696 5.4720 5.4781 6.1936 6.1953 12.1530 12.1534 12.7857 12.7978 12.8902 12.9037 13.8195 13.8262 13.8674 13.9309 k = 0.3194 0.1844 0.5918 ( 3840 PWs) bands (ev): -18.8621 -18.8621 -15.3265 -15.3265 -12.3627 -12.3626 -11.0333 -11.0322 -10.9046 -10.9036 -5.5561 -5.5560 -3.6572 -3.6569 -3.6140 -3.6140 -0.0009 0.0100 0.6134 0.6287 0.9069 0.9289 1.1253 1.1474 1.4976 1.5058 1.8366 1.8450 2.6061 2.6241 2.9274 2.9397 2.9825 3.0080 3.6545 3.6582 3.7220 3.7257 3.7991 3.8039 5.0012 5.0361 5.0987 5.1004 5.3335 5.3624 5.4694 5.4754 6.1917 6.1935 12.1491 12.1498 12.7806 12.7919 12.8966 12.9105 13.8065 13.8105 13.8995 13.9617 k = 0.3333 0.1925 0.5918 ( 3832 PWs) bands (ev): -18.8613 -18.8613 -15.3280 -15.3280 -12.3535 -12.3535 -11.0438 -11.0427 -10.9068 -10.9058 -5.5561 -5.5561 -3.6599 -3.6597 -3.6126 -3.6125 -0.0003 0.0109 0.5971 0.6133 0.9039 0.9244 1.1274 1.1488 1.4959 1.5039 1.8405 1.8484 2.6252 2.6409 2.9587 2.9675 3.0250 3.0444 3.6578 3.6617 3.7243 3.7284 3.7958 3.8015 4.9832 5.0188 5.0646 5.0654 5.3267 5.3551 5.4677 5.4737 6.1900 6.1918 12.1428 12.1437 12.7762 12.7867 12.9057 12.9197 13.7917 13.7938 13.9369 13.9984 k = 0.3472 0.2005 0.5918 ( 3830 PWs) bands (ev): -18.8605 -18.8605 -15.3296 -15.3296 -12.3447 -12.3447 -11.0538 -11.0528 -10.9090 -10.9080 -5.5562 -5.5562 -3.6625 -3.6623 -3.6112 -3.6112 0.0014 0.0128 0.5809 0.5976 0.9012 0.9201 1.1295 1.1499 1.4950 1.5026 1.8441 1.8517 2.6426 2.6562 2.9881 2.9935 3.0668 3.0803 3.6602 3.6643 3.7261 3.7307 3.7925 3.7990 4.9665 5.0028 5.0315 5.0317 5.3201 5.3478 5.4669 5.4728 6.1884 6.1902 12.1347 12.1358 12.7726 12.7823 12.9166 12.9305 13.7765 13.7773 13.9787 14.0398 k = 0.3611 0.2085 0.5918 ( 3826 PWs) bands (ev): -18.8597 -18.8597 -15.3310 -15.3310 -12.3363 -12.3363 -11.0634 -11.0625 -10.9109 -10.9100 -5.5563 -5.5562 -3.6650 -3.6647 -3.6100 -3.6100 0.0043 0.0157 0.5650 0.5818 0.8989 0.9162 1.1315 1.1508 1.4947 1.5019 1.8476 1.8546 2.6585 2.6700 3.0156 3.0180 3.1072 3.1155 3.6616 3.6659 3.7274 3.7326 3.7892 3.7964 4.9506 4.9860 5.0010 5.0012 5.3138 5.3405 5.4669 5.4726 6.1870 6.1886 12.1253 12.1266 12.7696 12.7785 12.9286 12.9421 13.7613 13.7614 14.0246 14.0855 k = 0.3750 0.2165 0.5918 ( 3826 PWs) bands (ev): -18.8590 -18.8590 -15.3323 -15.3323 -12.3284 -12.3283 -11.0724 -11.0716 -10.9127 -10.9119 -5.5564 -5.5563 -3.6672 -3.6670 -3.6089 -3.6089 0.0080 0.0194 0.5495 0.5663 0.8970 0.9127 1.1335 1.1514 1.4948 1.5016 1.8509 1.8573 2.6726 2.6823 3.0409 3.0409 3.1459 3.1495 3.6619 3.6665 3.7284 3.7342 3.7859 3.7937 4.9337 4.9605 4.9749 4.9820 5.3079 5.3333 5.4676 5.4729 6.1856 6.1872 12.1153 12.1167 12.7672 12.7753 12.9412 12.9540 13.7462 13.7468 14.0744 14.1350 k = 0.3889 0.2245 0.5918 ( 3836 PWs) bands (ev): -18.8583 -18.8583 -15.3335 -15.3335 -12.3210 -12.3210 -11.0808 -11.0800 -10.9144 -10.9136 -5.5565 -5.5564 -3.6693 -3.6691 -3.6079 -3.6079 0.0125 0.0236 0.5346 0.5510 0.8954 0.9094 1.1354 1.1518 1.4954 1.5016 1.8538 1.8597 2.6851 2.6931 3.0622 3.0640 3.1820 3.1822 3.6612 3.6659 3.7291 3.7354 3.7829 3.7910 4.9137 4.9310 4.9556 4.9704 5.3025 5.3263 5.4687 5.4737 6.1845 6.1859 12.1051 12.1066 12.7654 12.7726 12.9536 12.9655 13.7321 13.7330 14.1277 14.1878 k = 0.4028 0.2325 0.5918 ( 3832 PWs) bands (ev): -18.8578 -18.8578 -15.3346 -15.3346 -12.3143 -12.3142 -11.0884 -11.0877 -10.9159 -10.9152 -5.5565 -5.5565 -3.6712 -3.6710 -3.6071 -3.6070 0.0176 0.0282 0.5208 0.5364 0.8942 0.9064 1.1373 1.1520 1.4963 1.5019 1.8566 1.8618 2.6961 2.7026 3.0818 3.0849 3.2126 3.2159 3.6596 3.6644 3.7297 3.7365 3.7801 3.7883 4.8909 4.9027 4.9433 4.9612 5.2976 5.3195 5.4703 5.4749 6.1834 6.1848 12.0953 12.0967 12.7640 12.7704 12.9655 12.9763 13.7192 13.7203 14.1841 14.2436 k = 0.4167 0.2406 0.5918 ( 3840 PWs) bands (ev): -18.8572 -18.8572 -15.3356 -15.3356 -12.3083 -12.3082 -11.0952 -11.0946 -10.9172 -10.9166 -5.5566 -5.5566 -3.6729 -3.6727 -3.6063 -3.6063 0.0230 0.0328 0.5082 0.5226 0.8932 0.9037 1.1391 1.1520 1.4973 1.5023 1.8590 1.8636 2.7054 2.7106 3.0995 3.1034 3.2409 3.2464 3.6573 3.6619 3.7302 3.7372 3.7777 3.7856 4.8678 4.8766 4.9354 4.9535 5.2934 5.3130 5.4720 5.4761 6.1825 6.1837 12.0861 12.0874 12.7631 12.7686 12.9764 12.9860 13.7076 13.7087 14.2431 14.3015 k = 0.4306 0.2486 0.5918 ( 3840 PWs) bands (ev): -18.8568 -18.8568 -15.3364 -15.3364 -12.3030 -12.3030 -11.1011 -11.1006 -10.9183 -10.9178 -5.5567 -5.5567 -3.6743 -3.6741 -3.6057 -3.6056 0.0284 0.0372 0.4972 0.5099 0.8926 0.9013 1.1408 1.1518 1.4985 1.5027 1.8612 1.8650 2.7132 2.7173 3.1152 3.1194 3.2664 3.2730 3.6546 3.6589 3.7308 3.7377 3.7757 3.7830 4.8466 4.8533 4.9305 4.9471 5.2900 5.3070 5.4739 5.4774 6.1817 6.1828 12.0778 12.0790 12.7625 12.7672 12.9862 12.9943 13.6976 13.6986 14.3039 14.3606 k = 0.4444 0.2566 0.5918 ( 3834 PWs) bands (ev): -18.8564 -18.8564 -15.3371 -15.3371 -12.2986 -12.2986 -11.1060 -11.1056 -10.9192 -10.9188 -5.5567 -5.5567 -3.6755 -3.6753 -3.6051 -3.6051 0.0336 0.0411 0.4879 0.4987 0.8922 0.8992 1.1425 1.1514 1.4996 1.5031 1.8630 1.8661 2.7196 2.7227 3.1286 3.1327 3.2885 3.2954 3.6520 3.6557 3.7314 3.7378 3.7743 3.7805 4.8282 4.8334 4.9276 4.9418 5.2875 5.3015 5.4757 5.4786 6.1812 6.1820 12.0708 12.0718 12.7622 12.7660 12.9945 13.0011 13.6891 13.6901 14.3653 14.4195 k = 0.4583 0.2646 0.5918 ( 3834 PWs) bands (ev): -18.8561 -18.8561 -15.3376 -15.3376 -12.2952 -12.2952 -11.1099 -11.1096 -10.9199 -10.9196 -5.5568 -5.5568 -3.6764 -3.6763 -3.6047 -3.6047 0.0383 0.0443 0.4808 0.4893 0.8922 0.8974 1.1441 1.1509 1.5007 1.5033 1.8645 1.8669 2.7245 2.7268 3.1396 3.1430 3.3068 3.3130 3.6496 3.6525 3.7321 3.7375 3.7733 3.7783 4.8135 4.8173 4.9262 4.9374 5.2859 5.2966 5.4774 5.4796 6.1807 6.1814 12.0652 12.0660 12.7621 12.7650 13.0013 13.0063 13.6825 13.6833 14.4258 14.4756 k = 0.4722 0.2726 0.5918 ( 3840 PWs) bands (ev): -18.8559 -18.8559 -15.3380 -15.3380 -12.2927 -12.2927 -11.1127 -11.1125 -10.9204 -10.9202 -5.5568 -5.5568 -3.6770 -3.6770 -3.6045 -3.6045 0.0422 0.0463 0.4759 0.4818 0.8923 0.8958 1.1456 1.1501 1.5016 1.5033 1.8657 1.8673 2.7281 2.7295 3.1478 3.1503 3.3207 3.3254 3.6478 3.6498 3.7329 3.7369 3.7729 3.7763 4.8027 4.8053 4.9260 4.9337 5.2852 5.2925 5.4787 5.4802 6.1804 6.1809 12.0611 12.0617 12.7623 12.7642 13.0064 13.0098 13.6777 13.6782 14.4825 14.5243 k = 0.4861 0.2807 0.5918 ( 3844 PWs) bands (ev): -18.8558 -18.8558 -15.3382 -15.3382 -12.2912 -12.2911 -11.1144 -11.1143 -10.9207 -10.9206 -5.5568 -5.5568 -3.6774 -3.6774 -3.6043 -3.6043 0.0451 0.0472 0.4736 0.4765 0.8928 0.8945 1.1469 1.1492 1.5024 1.5032 1.8666 1.8674 2.7303 2.7310 3.1532 3.1545 3.3298 3.3323 3.6468 3.6479 3.7339 3.7361 3.7730 3.7748 4.7964 4.7977 4.9268 4.9307 5.2856 5.2893 5.4797 5.4805 6.1803 6.1805 12.0587 12.0590 12.7626 12.7636 13.0099 13.0116 13.6749 13.6751 14.5301 14.5561 k = 0.5000 0.2887 0.5918 ( 3840 PWs) bands (ev): -18.8557 -18.8557 -15.3383 -15.3383 -12.2906 -12.2906 -11.1149 -11.1149 -10.9207 -10.9207 -5.5568 -5.5568 -3.6776 -3.6776 -3.6042 -3.6042 0.0468 0.0468 0.4738 0.4738 0.8935 0.8935 1.1481 1.1481 1.5030 1.5030 1.8672 1.8672 2.7313 2.7313 3.1555 3.1555 3.3338 3.3338 3.6468 3.6468 3.7350 3.7350 3.7737 3.7737 4.7947 4.7947 4.9284 4.9284 5.2869 5.2869 5.4803 5.4803 6.1803 6.1803 12.0580 12.0580 12.7630 12.7630 13.0116 13.0116 13.6740 13.6740 14.5585 14.5585 k = 0.5000 0.2887 0.5918 ( 3840 PWs) bands (ev): -18.8557 -18.8557 -15.3383 -15.3383 -12.2906 -12.2906 -11.1149 -11.1149 -10.9207 -10.9207 -5.5568 -5.5568 -3.6776 -3.6776 -3.6042 -3.6042 0.0468 0.0468 0.4738 0.4738 0.8935 0.8935 1.1481 1.1481 1.5030 1.5030 1.8672 1.8672 2.7313 2.7313 3.1555 3.1555 3.3338 3.3338 3.6468 3.6468 3.7350 3.7350 3.7737 3.7737 4.7947 4.7947 4.9284 4.9284 5.2869 5.2869 5.4803 5.4803 6.1803 6.1803 12.0580 12.0580 12.7630 12.7630 13.0116 13.0116 13.6740 13.6740 14.5585 14.5585 k = 0.4921 0.3024 0.5918 ( 3840 PWs) bands (ev): -18.8557 -18.8557 -15.3384 -15.3383 -12.2906 -12.2904 -11.1148 -11.1147 -10.9211 -10.9211 -5.5609 -5.5527 -3.6872 -3.6680 -3.6070 -3.6013 0.0462 0.0484 0.4737 0.4739 0.8925 0.8946 1.1440 1.1502 1.5013 1.5058 1.8650 1.8684 2.7224 2.7405 3.1554 3.1555 3.3312 3.3379 3.6419 3.6514 3.7326 3.7376 3.7721 3.7752 4.7931 4.7958 4.9272 4.9305 5.2864 5.2869 5.4802 5.4812 6.1795 6.1809 12.0572 12.0595 12.7613 12.7635 13.0085 13.0128 13.6709 13.6733 14.5545 14.5603 k = 0.4841 0.3162 0.5918 ( 3844 PWs) bands (ev): -18.8557 -18.8557 -15.3385 -15.3383 -12.2902 -12.2900 -11.1143 -11.1142 -10.9222 -10.9221 -5.5650 -5.5487 -3.6968 -3.6587 -3.6097 -3.5983 0.0466 0.0508 0.4738 0.4741 0.8916 0.8958 1.1379 1.1502 1.5007 1.5098 1.8619 1.8688 2.7138 2.7498 3.1552 3.1555 3.3300 3.3433 3.6368 3.6555 3.7305 3.7402 3.7707 3.7767 4.7910 4.7965 4.9267 4.9333 5.2854 5.2864 5.4809 5.4829 6.1783 6.1812 12.0573 12.0618 12.7583 12.7627 13.0035 13.0122 13.6642 13.6689 14.5485 14.5598 k = 0.4762 0.3299 0.5918 ( 3844 PWs) bands (ev): -18.8556 -18.8556 -15.3387 -15.3384 -12.2896 -12.2892 -11.1136 -11.1134 -10.9241 -10.9239 -5.5690 -5.5447 -3.7063 -3.6495 -3.6123 -3.5953 0.0479 0.0542 0.4739 0.4744 0.8908 0.8971 1.1299 1.1483 1.5014 1.5148 1.8579 1.8681 2.7056 2.7591 3.1550 3.1554 3.3304 3.3501 3.6315 3.6591 3.7289 3.7425 3.7695 3.7780 4.7883 4.7965 4.9270 4.9369 5.2839 5.2853 5.4823 5.4853 6.1769 6.1811 12.0580 12.0649 12.7541 12.7607 12.9967 13.0097 13.6541 13.6611 14.5411 14.5574 k = 0.4683 0.3437 0.5918 ( 3848 PWs) bands (ev): -18.8555 -18.8555 -15.3389 -15.3385 -12.2887 -12.2882 -11.1126 -11.1123 -10.9266 -10.9263 -5.5730 -5.5407 -3.7157 -3.6407 -3.6146 -3.5923 0.0500 0.0586 0.4740 0.4747 0.8899 0.8985 1.1202 1.1444 1.5033 1.5210 1.8530 1.8666 2.6978 2.7683 3.1548 3.1554 3.3323 3.3582 3.6260 3.6618 3.7279 3.7442 3.7687 3.7792 4.7852 4.7961 4.9280 4.9412 5.2819 5.2836 5.4846 5.4884 6.1751 6.1808 12.0595 12.0687 12.7488 12.7575 12.9883 13.0055 13.6412 13.6504 14.5328 14.5534 k = 0.4603 0.3574 0.5918 ( 3832 PWs) bands (ev): -18.8554 -18.8554 -15.3392 -15.3387 -12.2875 -12.2870 -11.1113 -11.1109 -10.9297 -10.9294 -5.5768 -5.5369 -3.7249 -3.6324 -3.6164 -3.5892 0.0531 0.0638 0.4741 0.4751 0.8891 0.9001 1.1090 1.1387 1.5064 1.5282 1.8474 1.8642 2.6905 2.7772 3.1546 3.1554 3.3360 3.3676 3.6206 3.6637 3.7277 3.7451 3.7688 3.7801 4.7816 4.7950 4.9298 4.9463 5.2794 5.2815 5.4876 5.4922 6.1732 6.1802 12.0616 12.0731 12.7425 12.7531 12.9785 12.9997 13.6259 13.6372 14.5241 14.5484 k = 0.4524 0.3712 0.5918 ( 3824 PWs) bands (ev): -18.8553 -18.8553 -15.3395 -15.3389 -12.2861 -12.2855 -11.1097 -11.1092 -10.9335 -10.9331 -5.5805 -5.5332 -3.7339 -3.6258 -3.6169 -3.5862 0.0569 0.0699 0.4742 0.4755 0.8883 0.9019 1.0965 1.1313 1.5106 1.5363 1.8408 1.8609 2.6837 2.7857 3.1543 3.1555 3.3413 3.3783 3.6151 3.6646 3.7283 3.7447 3.7698 3.7807 4.7774 4.7934 4.9322 4.9520 5.2765 5.2787 5.4914 5.4967 6.1709 6.1794 12.0642 12.0781 12.7353 12.7478 12.9675 12.9925 13.6089 13.6223 14.5158 14.5429 k = 0.4444 0.3849 0.5918 ( 3828 PWs) bands (ev): -18.8551 -18.8551 -15.3398 -15.3391 -12.2845 -12.2838 -11.1078 -11.1073 -10.9378 -10.9374 -5.5841 -5.5296 -3.7426 -3.6239 -3.6129 -3.5832 0.0616 0.0769 0.4741 0.4757 0.8874 0.9038 1.0828 1.1224 1.5160 1.5452 1.8335 1.8567 2.6774 2.7935 3.1541 3.1556 3.3485 3.3902 3.6095 3.6645 3.7297 3.7431 3.7716 3.7809 4.7727 4.7911 4.9352 4.9584 5.2731 5.2754 5.4958 5.5018 6.1685 6.1783 12.0673 12.0836 12.7274 12.7417 12.9556 12.9843 13.5907 13.6061 14.5081 14.5376 k = 0.4365 0.3986 0.5918 ( 3828 PWs) bands (ev): -18.8549 -18.8549 -15.3402 -15.3394 -12.2828 -12.2820 -11.1058 -11.1051 -10.9426 -10.9422 -5.5875 -5.5262 -3.7510 -3.6248 -3.6063 -3.5804 0.0669 0.0846 0.4738 0.4758 0.8864 0.9059 1.0685 1.1122 1.5224 1.5550 1.8253 1.8517 2.6715 2.8007 3.1540 3.1558 3.3574 3.4033 3.6040 3.6635 3.7317 3.7404 3.7741 3.7806 4.7674 4.7882 4.9388 4.9654 5.2694 5.2716 5.5008 5.5074 6.1659 6.1769 12.0706 12.0894 12.7189 12.7348 12.9430 12.9752 13.5720 13.5892 14.5017 14.5328 k = 0.4286 0.4124 0.5918 ( 3824 PWs) bands (ev): -18.8548 -18.8548 -15.3406 -15.3397 -12.2809 -12.2800 -11.1034 -11.1027 -10.9478 -10.9474 -5.5908 -5.5230 -3.7589 -3.6263 -3.5995 -3.5776 0.0729 0.0930 0.4733 0.4757 0.8853 0.9083 1.0537 1.1009 1.5299 1.5656 1.8165 1.8458 2.6661 2.8071 3.1540 3.1563 3.3682 3.4175 3.5986 3.6617 3.7340 3.7368 3.7770 3.7799 4.7617 4.7846 4.9429 4.9729 5.2653 5.2672 5.5064 5.5134 6.1631 6.1754 12.0742 12.0953 12.7101 12.7273 12.9300 12.9655 13.5532 13.5721 14.4969 14.5289 k = 0.4206 0.4261 0.5918 ( 3828 PWs) bands (ev): -18.8546 -18.8546 -15.3410 -15.3400 -12.2788 -12.2779 -11.1010 -11.1001 -10.9534 -10.9530 -5.5938 -5.5200 -3.7664 -3.6277 -3.5931 -3.5749 0.0795 0.1020 0.4725 0.4752 0.8839 0.9109 1.0388 1.0888 1.5383 1.5768 1.8070 1.8391 2.6612 2.8127 3.1541 3.1568 3.3807 3.4328 3.5933 3.6594 3.7322 3.7366 3.7787 3.7800 4.7555 4.7805 4.9474 4.9809 5.2610 5.2624 5.5123 5.5197 6.1602 6.1737 12.0779 12.1014 12.7011 12.7196 12.9170 12.9556 13.5348 13.5552 14.4938 14.5264 k = 0.4127 0.4399 0.5918 ( 3828 PWs) bands (ev): -18.8544 -18.8544 -15.3414 -15.3404 -12.2767 -12.2757 -11.0983 -11.0973 -10.9592 -10.9588 -5.5967 -5.5172 -3.7733 -3.6290 -3.5871 -3.5725 0.0865 0.1115 0.4713 0.4743 0.8824 0.9138 1.0242 1.0761 1.5478 1.5887 1.7969 1.8317 2.6567 2.8173 3.1544 3.1576 3.3949 3.4491 3.5881 3.6567 3.7268 3.7389 3.7770 3.7831 4.7489 4.7758 4.9522 4.9892 5.2564 5.2570 5.5186 5.5262 6.1573 6.1718 12.0815 12.1073 12.6921 12.7117 12.9043 12.9457 13.5171 13.5389 14.4929 14.5254 k = 0.4048 0.4536 0.5918 ( 3824 PWs) bands (ev): -18.8542 -18.8542 -15.3418 -15.3407 -12.2746 -12.2735 -11.0955 -11.0945 -10.9652 -10.9648 -5.5992 -5.5146 -3.7798 -3.6302 -3.5817 -3.5701 0.0938 0.1214 0.4698 0.4729 0.8806 0.9170 1.0103 1.0631 1.5580 1.6011 1.7862 1.8237 2.6526 2.8212 3.1548 3.1586 3.4107 3.4663 3.5831 3.6536 3.7204 3.7407 3.7751 3.7861 4.7420 4.7707 4.9573 4.9977 5.2513 5.2516 5.5250 5.5327 6.1544 6.1699 12.0849 12.1130 12.6833 12.7038 12.8921 12.9362 13.5004 13.5235 14.4943 14.5261 k = 0.3968 0.4674 0.5918 ( 3828 PWs) bands (ev): -18.8540 -18.8540 -15.3422 -15.3410 -12.2724 -12.2713 -11.0927 -11.0915 -10.9712 -10.9708 -5.6016 -5.5123 -3.7856 -3.6312 -3.5768 -3.5680 0.1013 0.1316 0.4678 0.4708 0.8784 0.9205 0.9975 1.0500 1.5689 1.6140 1.7751 1.8149 2.6489 2.8242 3.1554 3.1597 3.4279 3.4842 3.5783 3.6505 3.7130 3.7413 3.7732 3.7890 4.7349 4.7652 4.9624 5.0063 5.2453 5.2468 5.5314 5.5392 6.1514 6.1680 12.0880 12.1183 12.6749 12.6963 12.8808 12.9273 13.4849 13.5092 14.4981 14.5287 k = 0.3889 0.4811 0.5918 ( 3832 PWs) bands (ev): -18.8538 -18.8538 -15.3426 -15.3414 -12.2704 -12.2691 -11.0899 -11.0886 -10.9771 -10.9768 -5.6037 -5.5103 -3.7908 -3.6321 -3.5726 -3.5661 0.1088 0.1418 0.4654 0.4682 0.8759 0.9244 0.9861 1.0371 1.5805 1.6271 1.7634 1.8055 2.6456 2.8266 3.1562 3.1610 3.4462 3.5026 3.5739 3.6473 3.7045 3.7402 3.7718 3.7916 4.7278 4.7595 4.9675 5.0150 5.2390 5.2419 5.5377 5.5455 6.1487 6.1661 12.0907 12.1230 12.6672 12.6891 12.8705 12.9192 13.4709 13.4961 14.5045 14.5334 k = 0.3810 0.4949 0.5918 ( 3832 PWs) bands (ev): -18.8536 -18.8536 -15.3429 -15.3417 -12.2684 -12.2671 -11.0871 -11.0858 -10.9828 -10.9825 -5.6055 -5.5085 -3.7954 -3.6329 -3.5689 -3.5644 0.1161 0.1518 0.4626 0.4649 0.8732 0.9286 0.9764 1.0246 1.5927 1.6405 1.7515 1.7955 2.6428 2.8283 3.1571 3.1624 3.4653 3.5214 3.5699 3.6442 3.6948 3.7370 3.7711 3.7941 4.7208 4.7539 4.9724 5.0234 5.2327 5.2373 5.5436 5.5513 6.1461 6.1643 12.0930 12.1271 12.6602 12.6827 12.8616 12.9121 13.4585 13.4845 14.5136 14.5400 k = 0.3730 0.5086 0.5918 ( 3830 PWs) bands (ev): -18.8534 -18.8534 -15.3432 -15.3420 -12.2666 -12.2652 -11.0846 -11.0831 -10.9880 -10.9877 -5.6070 -5.5070 -3.7993 -3.6335 -3.5658 -3.5630 0.1231 0.1614 0.4597 0.4612 0.8703 0.9332 0.9685 1.0127 1.6052 1.6539 1.7392 1.7851 2.6405 2.8295 3.1581 3.1639 3.4849 3.5403 3.5668 3.6413 3.6839 3.7315 3.7713 3.7962 4.7142 4.7484 4.9770 5.0313 5.2264 5.2329 5.5490 5.5567 6.1437 6.1626 12.0947 12.1304 12.6540 12.6770 12.8541 12.9062 13.4478 13.4745 14.5253 14.5484 k = 0.3651 0.5224 0.5918 ( 3830 PWs) bands (ev): -18.8533 -18.8533 -15.3435 -15.3422 -12.2649 -12.2636 -11.0823 -11.0807 -10.9926 -10.9924 -5.6083 -5.5058 -3.8025 -3.6340 -3.5633 -3.5618 0.1294 0.1702 0.4566 0.4572 0.8674 0.9382 0.9624 1.0017 1.6180 1.6673 1.7267 1.7743 2.6386 2.8303 3.1592 3.1654 3.5042 3.5588 3.5648 3.6386 3.6717 3.7242 3.7720 3.7980 4.7082 4.7433 4.9810 5.0386 5.2206 5.2290 5.5536 5.5613 6.1417 6.1611 12.0960 12.1330 12.6489 12.6722 12.8480 12.9015 13.4389 13.4661 14.5395 14.5584 k = 0.3571 0.5361 0.5918 ( 3830 PWs) bands (ev): -18.8531 -18.8531 -15.3438 -15.3424 -12.2636 -12.2622 -11.0804 -11.0787 -10.9964 -10.9963 -5.6093 -5.5048 -3.8051 -3.6344 -3.5614 -3.5609 0.1347 0.1778 0.4532 0.4538 0.8649 0.9434 0.9580 0.9916 1.6309 1.6804 1.7142 1.7633 2.6371 2.8308 3.1602 3.1668 3.5217 3.5652 3.5764 3.6364 3.6582 3.7156 3.7728 3.7994 4.7031 4.7389 4.9844 5.0448 5.2154 5.2256 5.5575 5.5650 6.1400 6.1599 12.0968 12.1349 12.6449 12.6684 12.8435 12.8980 13.4318 13.4595 14.5560 14.5694 k = 0.3492 0.5499 0.5918 ( 3838 PWs) bands (ev): -18.8531 -18.8531 -15.3439 -15.3426 -12.2626 -12.2611 -11.0790 -11.0772 -10.9993 -10.9992 -5.6100 -5.5042 -3.8069 -3.6347 -3.5602 -3.5601 0.1389 0.1837 0.4498 0.4513 0.8628 0.9488 0.9550 0.9827 1.6435 1.6927 1.7018 1.7524 2.6361 2.8310 3.1610 3.1679 3.5344 3.5704 3.5919 3.6347 3.6437 3.7068 3.7735 3.8004 4.6991 4.7354 4.9869 5.0497 5.2113 5.2231 5.5603 5.5678 6.1388 6.1590 12.0973 12.1360 12.6420 12.6657 12.8405 12.8956 13.4267 13.4547 14.5739 14.5802 k = 0.3413 0.5636 0.5918 ( 3850 PWs) bands (ev): -18.8530 -18.8530 -15.3441 -15.3427 -12.2619 -12.2605 -11.0782 -11.0764 -11.0010 -11.0010 -5.6104 -5.5038 -3.8080 -3.6348 -3.5598 -3.5593 0.1415 0.1876 0.4473 0.4496 0.8615 0.9533 0.9537 0.9756 1.6549 1.6906 1.7032 1.7428 2.6354 2.8310 3.1617 3.1687 3.5403 3.5810 3.6034 3.6294 3.6336 3.6993 3.7740 3.8010 4.6964 4.7331 4.9885 5.0528 5.2086 5.2215 5.5621 5.5695 6.1380 6.1585 12.0974 12.1366 12.6403 12.6641 12.8388 12.8943 13.4236 13.4518 14.5888 14.5906 k = 0.3333 0.5774 0.5918 ( 3846 PWs) bands (ev): -18.8530 -18.8530 -15.3441 -15.3427 -12.2617 -12.2602 -11.0780 -11.0761 -11.0016 -11.0016 -5.6106 -5.5036 -3.8083 -3.6349 -3.5597 -3.5591 0.1424 0.1889 0.4464 0.4490 0.8611 0.9528 0.9561 0.9725 1.6609 1.6847 1.7081 1.7383 2.6352 2.8311 3.1619 3.1690 3.5417 3.5885 3.6079 3.6214 3.6333 3.6962 3.7742 3.8013 4.6955 4.7323 4.9890 5.0538 5.2076 5.2209 5.5627 5.5701 6.1378 6.1583 12.0974 12.1368 12.6397 12.6636 12.8383 12.8939 13.4226 13.4508 14.5923 14.5988 k = 0.3333 0.5774 0.5918 ( 3846 PWs) bands (ev): -18.8530 -18.8530 -15.3441 -15.3427 -12.2617 -12.2602 -11.0780 -11.0761 -11.0016 -11.0016 -5.6106 -5.5036 -3.8083 -3.6349 -3.5597 -3.5591 0.1424 0.1889 0.4464 0.4490 0.8611 0.9528 0.9561 0.9725 1.6609 1.6847 1.7081 1.7383 2.6352 2.8311 3.1619 3.1690 3.5417 3.5885 3.6079 3.6214 3.6333 3.6962 3.7742 3.8013 4.6955 4.7323 4.9890 5.0538 5.2076 5.2209 5.5627 5.5701 6.1378 6.1583 12.0974 12.1368 12.6397 12.6636 12.8383 12.8939 13.4226 13.4508 14.5923 14.5988 k = 0.3254 0.5636 0.5918 ( 3846 PWs) bands (ev): -18.8530 -18.8530 -15.3441 -15.3427 -12.2619 -12.2605 -11.0782 -11.0763 -11.0011 -11.0010 -5.6104 -5.5038 -3.8080 -3.6348 -3.5598 -3.5593 0.1415 0.1875 0.4474 0.4497 0.8615 0.9533 0.9539 0.9754 1.6550 1.6905 1.7033 1.7428 2.6354 2.8310 3.1616 3.1687 3.5402 3.5807 3.6031 3.6298 3.6337 3.6995 3.7740 3.8010 4.6965 4.7332 4.9885 5.0528 5.2086 5.2215 5.5621 5.5695 6.1380 6.1585 12.0975 12.1367 12.6403 12.6641 12.8387 12.8942 13.4236 13.4518 14.5880 14.5891 k = 0.3175 0.5499 0.5918 ( 3840 PWs) bands (ev): -18.8531 -18.8531 -15.3439 -15.3426 -12.2627 -12.2613 -11.0787 -11.0769 -10.9995 -10.9994 -5.6100 -5.5041 -3.8069 -3.6347 -3.5602 -3.5600 0.1385 0.1832 0.4507 0.4519 0.8628 0.9497 0.9546 0.9816 1.6439 1.6931 1.7013 1.7520 2.6359 2.8310 3.1606 3.1675 3.5330 3.5695 3.5898 3.6350 3.6455 3.7080 3.7735 3.8004 4.6998 4.7361 4.9870 5.0496 5.2115 5.2232 5.5603 5.5677 6.1388 6.1591 12.0977 12.1365 12.6419 12.6656 12.8399 12.8951 13.4268 13.4548 14.5657 14.5748 k = 0.3095 0.5361 0.5918 ( 3830 PWs) bands (ev): -18.8532 -18.8532 -15.3437 -15.3424 -12.2640 -12.2626 -11.0793 -11.0776 -10.9970 -10.9968 -5.6094 -5.5048 -3.8051 -3.6345 -3.5611 -3.5609 0.1337 0.1763 0.4557 0.4562 0.8649 0.9454 0.9567 0.9890 1.6319 1.6813 1.7129 1.7623 2.6367 2.8309 3.1588 3.1653 3.5161 3.5649 3.5707 3.6372 3.6622 3.7189 3.7729 3.7993 4.7054 4.7411 4.9846 5.0447 5.2161 5.2261 5.5573 5.5648 6.1400 6.1600 12.0982 12.1365 12.6445 12.6680 12.8416 12.8962 13.4322 13.4599 14.5356 14.5538 k = 0.3016 0.5224 0.5918 ( 3834 PWs) bands (ev): -18.8533 -18.8533 -15.3434 -15.3421 -12.2659 -12.2645 -11.0799 -11.0783 -10.9937 -10.9936 -5.6085 -5.5056 -3.8027 -3.6342 -3.5627 -3.5618 0.1271 0.1669 0.4611 0.4638 0.8676 0.9416 0.9594 0.9969 1.6196 1.6689 1.7243 1.7724 2.6376 2.8307 3.1560 3.1619 3.4920 3.5474 3.5659 3.6403 3.6783 3.7297 3.7724 3.7978 4.7135 4.7485 4.9814 5.0385 5.2222 5.2300 5.5532 5.5609 6.1417 6.1613 12.0992 12.1367 12.6481 12.6712 12.8435 12.8974 13.4397 13.4670 14.5016 14.5270 k = 0.2937 0.5086 0.5918 ( 3834 PWs) bands (ev): -18.8536 -18.8536 -15.3430 -15.3417 -12.2685 -12.2671 -11.0802 -11.0786 -10.9899 -10.9897 -5.6073 -5.5067 -3.7996 -3.6339 -3.5645 -3.5629 0.1189 0.1557 0.4680 0.4732 0.8708 0.9383 0.9628 1.0052 1.6075 1.6562 1.7353 1.7820 2.6385 2.8303 3.1520 3.1572 3.4639 3.5211 3.5697 3.6444 3.6933 3.7389 3.7728 3.7959 4.7244 4.7583 4.9779 5.0313 5.2294 5.2349 5.5482 5.5559 6.1438 6.1629 12.1007 12.1374 12.6524 12.6752 12.8454 12.8985 13.4493 13.4761 14.4650 14.4956 k = 0.2857 0.4949 0.5918 ( 3840 PWs) bands (ev): -18.8538 -18.8538 -15.3425 -15.3412 -12.2716 -12.2703 -11.0800 -11.0786 -10.9857 -10.9854 -5.6060 -5.5079 -3.7959 -3.6335 -3.5667 -3.5643 0.1096 0.1432 0.4763 0.4841 0.8744 0.9356 0.9667 1.0137 1.5956 1.6436 1.7457 1.7910 2.6393 2.8297 3.1467 3.1511 3.4330 3.4922 3.5751 3.6492 3.7071 3.7448 3.7753 3.7936 4.7380 4.7707 4.9742 5.0237 5.2373 5.2405 5.5423 5.5501 6.1462 6.1647 12.1030 12.1386 12.6575 12.6798 12.8472 12.8992 13.4611 13.4872 14.4262 14.4608 k = 0.2778 0.4811 0.5918 ( 3848 PWs) bands (ev): -18.8542 -18.8542 -15.3418 -15.3406 -12.2754 -12.2742 -11.0793 -11.0780 -10.9811 -10.9807 -5.6044 -5.5094 -3.7915 -3.6331 -3.5691 -3.5658 0.0994 0.1297 0.4857 0.4961 0.8783 0.9334 0.9711 1.0223 1.5842 1.6312 1.7554 1.7992 2.6399 2.8286 3.1400 3.1435 3.3998 3.4610 3.5816 3.6547 3.7194 3.7465 3.7802 3.7910 4.7543 4.7856 4.9707 5.0161 5.2459 5.2469 5.5357 5.5437 6.1489 6.1668 12.1061 12.1406 12.6633 12.6849 12.8485 12.8994 13.4749 13.5003 14.3856 14.4233 k = 0.2698 0.4674 0.5918 ( 3840 PWs) bands (ev): -18.8545 -18.8545 -15.3411 -15.3399 -12.2799 -12.2787 -11.0779 -11.0768 -10.9762 -10.9758 -5.6027 -5.5110 -3.7867 -3.6327 -3.5718 -3.5676 0.0886 0.1158 0.4961 0.5091 0.8826 0.9317 0.9760 1.0310 1.5734 1.6192 1.7644 1.8067 2.6401 2.8271 3.1319 3.1343 3.3648 3.4279 3.5888 3.6607 3.7304 3.7452 3.7865 3.7880 4.7732 4.8030 4.9677 5.0089 5.2538 5.2549 5.5286 5.5367 6.1519 6.1690 12.1100 12.1433 12.6695 12.6904 12.8493 12.8989 13.4906 13.5153 14.3436 14.3836 k = 0.2619 0.4536 0.5918 ( 3844 PWs) bands (ev): -18.8550 -18.8550 -15.3403 -15.3392 -12.2850 -12.2838 -11.0758 -11.0748 -10.9712 -10.9707 -5.6008 -5.5127 -3.7813 -3.6323 -3.5746 -3.5696 0.0777 0.1019 0.5073 0.5227 0.8870 0.9304 0.9812 1.0397 1.5631 1.6075 1.7725 1.8133 2.6398 2.8249 3.1222 3.1235 3.3280 3.3930 3.5966 3.6671 3.7399 3.7421 3.7849 3.7929 4.7947 4.8228 4.9655 5.0025 5.2612 5.2641 5.5212 5.5294 6.1550 6.1713 12.1147 12.1467 12.6763 12.6964 12.8494 12.8977 13.5082 13.5321 14.3005 14.3421 k = 0.2540 0.4399 0.5918 ( 3848 PWs) bands (ev): -18.8555 -18.8555 -15.3393 -15.3383 -12.2907 -12.2896 -11.0730 -11.0721 -10.9661 -10.9655 -5.5988 -5.5146 -3.7754 -3.6319 -3.5776 -3.5718 0.0668 0.0883 0.5191 0.5367 0.8915 0.9295 0.9866 1.0483 1.5534 1.5962 1.7799 1.8191 2.6386 2.8218 3.1108 3.1110 3.2897 3.3565 3.6045 3.6736 3.7380 3.7480 3.7816 3.7987 4.8185 4.8447 4.9645 4.9972 5.2689 5.2734 5.5137 5.5220 6.1582 6.1738 12.1201 12.1509 12.6834 12.7026 12.8488 12.8956 13.5275 13.5505 14.2567 14.2994 k = 0.2460 0.4261 0.5918 ( 3856 PWs) bands (ev): -18.8560 -18.8560 -15.3383 -15.3373 -12.2970 -12.2960 -11.0695 -11.0687 -10.9608 -10.9602 -5.5966 -5.5166 -3.7690 -3.6315 -3.5806 -3.5742 0.0563 0.0752 0.5314 0.5509 0.8962 0.9289 0.9923 1.0567 1.5445 1.5855 1.7864 1.8240 2.6365 2.8177 3.0968 3.0979 3.2501 3.3187 3.6122 3.6798 3.7333 3.7545 3.7786 3.8037 4.8444 4.8686 4.9651 4.9935 5.2768 5.2827 5.5063 5.5146 6.1614 6.1762 12.1263 12.1557 12.6909 12.7091 12.8475 12.8927 13.5484 13.5703 14.2127 14.2559 k = 0.2381 0.4124 0.5918 ( 3852 PWs) bands (ev): -18.8566 -18.8566 -15.3371 -15.3362 -12.3039 -12.3029 -11.0652 -11.0645 -10.9555 -10.9549 -5.5944 -5.5187 -3.7623 -3.6311 -3.5837 -3.5767 0.0464 0.0630 0.5441 0.5653 0.9010 0.9286 0.9981 1.0650 1.5364 1.5755 1.7921 1.8281 2.6333 2.8124 3.0806 3.0833 3.2097 3.2797 3.6195 3.6855 3.7282 3.7588 3.7766 3.8078 4.8721 4.8940 4.9678 4.9916 5.2850 5.2920 5.4993 5.5075 6.1647 6.1787 12.1331 12.1610 12.6987 12.7158 12.8456 12.8890 13.5706 13.5916 14.1687 14.2121 k = 0.2302 0.3986 0.5918 ( 3848 PWs) bands (ev): -18.8573 -18.8573 -15.3359 -15.3350 -12.3113 -12.3104 -11.0601 -11.0596 -10.9503 -10.9496 -5.5921 -5.5208 -3.7553 -3.6308 -3.5868 -3.5793 0.0373 0.0517 0.5570 0.5796 0.9059 0.9287 1.0040 1.0730 1.5292 1.5663 1.7969 1.8313 2.6288 2.8057 3.0624 3.0670 3.1687 3.2397 3.6261 3.6902 3.7232 3.7597 3.7770 3.8111 4.9012 4.9202 4.9732 4.9919 5.2932 5.3012 5.4928 5.5010 6.1680 6.1812 12.1401 12.1666 12.7067 12.7226 12.8431 12.8846 13.5940 13.6139 14.1254 14.1684 k = 0.2222 0.3849 0.5918 ( 3842 PWs) bands (ev): -18.8580 -18.8580 -15.3345 -15.3337 -12.3192 -12.3184 -11.0543 -11.0539 -10.9450 -10.9443 -5.5897 -5.5230 -3.7479 -3.6305 -3.5898 -3.5821 0.0291 0.0416 0.5701 0.5939 0.9110 0.9290 1.0098 1.0807 1.5231 1.5580 1.8009 1.8338 2.6227 2.7973 3.0419 3.0491 3.1277 3.1989 3.6318 3.6932 3.7188 3.7575 3.7796 3.8136 4.9311 4.9454 4.9832 4.9951 5.3014 5.3103 5.4870 5.4951 6.1712 6.1836 12.1473 12.1723 12.7150 12.7297 12.8404 12.8797 13.6184 13.6372 14.0830 14.1254 k = 0.2143 0.3712 0.5918 ( 3838 PWs) bands (ev): -18.8588 -18.8588 -15.3331 -15.3323 -12.3275 -12.3267 -11.0479 -11.0476 -10.9398 -10.9391 -5.5873 -5.5252 -3.7403 -3.6302 -3.5928 -3.5850 0.0221 0.0328 0.5833 0.6079 0.9163 0.9296 1.0156 1.0880 1.5179 1.5506 1.8041 1.8354 2.6150 2.7872 3.0183 3.0294 3.0876 3.1575 3.6364 3.6936 3.7159 3.7538 3.7830 3.8155 4.9604 4.9662 5.0009 5.0025 5.3097 5.3191 5.4820 5.4900 6.1744 6.1859 12.1543 12.1776 12.7235 12.7369 12.8377 12.8746 13.6435 13.6612 14.0421 14.0834 k = 0.2063 0.3574 0.5918 ( 3838 PWs) bands (ev): -18.8596 -18.8596 -15.3316 -15.3309 -12.3362 -12.3355 -11.0408 -11.0406 -10.9347 -10.9340 -5.5849 -5.5275 -3.7326 -3.6301 -3.5956 -3.5880 0.0163 0.0255 0.5966 0.6217 0.9217 0.9304 1.0211 1.0949 1.5138 1.5442 1.8066 1.8363 2.6054 2.7750 2.9906 3.0081 3.0495 3.1156 3.6397 3.6907 3.7148 3.7495 3.7866 3.8170 4.9821 4.9849 5.0180 5.0268 5.3180 5.3278 5.4782 5.4860 6.1776 6.1883 12.1607 12.1823 12.7323 12.7444 12.8353 12.8696 13.6691 13.6858 14.0031 14.0430 k = 0.1984 0.3437 0.5918 ( 3838 PWs) bands (ev): -18.8604 -18.8604 -15.3300 -15.3293 -12.3452 -12.3445 -11.0332 -11.0331 -10.9296 -10.9289 -5.5825 -5.5297 -3.7247 -3.6300 -3.5984 -3.5911 0.0119 0.0196 0.6098 0.6352 0.9273 0.9314 1.0264 1.1014 1.5109 1.5389 1.8083 1.8365 2.5940 2.7608 2.9579 2.9850 3.0145 3.0734 3.6417 3.6856 3.7147 3.7447 3.7900 3.8180 4.9967 5.0019 5.0442 5.0570 5.3261 5.3363 5.4754 5.4830 6.1806 6.1905 12.1660 12.1858 12.7413 12.7520 12.8338 12.8653 13.6950 13.7105 13.9662 14.0045 k = 0.1905 0.3299 0.5918 ( 3830 PWs) bands (ev): -18.8613 -18.8613 -15.3284 -15.3277 -12.3544 -12.3539 -11.0251 -11.0250 -10.9247 -10.9240 -5.5802 -5.5319 -3.7167 -3.6301 -3.6009 -3.5943 0.0089 0.0153 0.6229 0.6482 0.9328 0.9333 1.0314 1.1074 1.5092 1.5348 1.8093 1.8361 2.5807 2.7444 2.9209 2.9602 2.9826 3.0311 3.6424 3.6793 3.7146 3.7397 3.7934 3.8188 5.0122 5.0162 5.0761 5.0891 5.3342 5.3445 5.4740 5.4814 6.1836 6.1927 12.1698 12.1877 12.7505 12.7600 12.8336 12.8621 13.7209 13.7353 13.9319 13.9682 k = 0.1825 0.3162 0.5918 ( 3838 PWs) bands (ev): -18.8622 -18.8622 -15.3267 -15.3261 -12.3638 -12.3634 -11.0165 -11.0165 -10.9199 -10.9192 -5.5779 -5.5341 -3.7088 -3.6302 -3.6033 -3.5975 0.0073 0.0127 0.6359 0.6608 0.9344 0.9394 1.0361 1.1128 1.5087 1.5319 1.8097 1.8350 2.5655 2.7256 2.8810 2.9336 2.9522 2.9889 3.6418 3.6724 3.7138 3.7345 3.7965 3.8195 5.0293 5.0313 5.1098 5.1220 5.3422 5.3525 5.4738 5.4810 6.1865 6.1949 12.1716 12.1876 12.7601 12.7683 12.8352 12.8607 13.7465 13.7596 13.9006 13.9346 k = 0.1746 0.3024 0.5918 ( 3840 PWs) bands (ev): -18.8631 -18.8631 -15.3249 -15.3244 -12.3734 -12.3730 -11.0077 -11.0076 -10.9153 -10.9145 -5.5757 -5.5362 -3.7008 -3.6304 -3.6055 -3.6008 0.0073 0.0117 0.6487 0.6729 0.9363 0.9458 1.0405 1.1176 1.5095 1.5303 1.8096 1.8334 2.5485 2.7044 2.8401 2.9051 2.9222 2.9470 3.6401 3.6651 3.7122 3.7291 3.7995 3.8200 5.0480 5.0480 5.1442 5.1554 5.3501 5.3603 5.4750 5.4819 6.1894 6.1970 12.1710 12.1850 12.7700 12.7773 12.8391 12.8617 13.7713 13.7825 13.8730 13.9041 k = 0.1667 0.2887 0.5918 ( 3848 PWs) bands (ev): -18.8641 -18.8641 -15.3231 -15.3227 -12.3830 -12.3827 -10.9986 -10.9984 -10.9108 -10.9100 -5.5735 -5.5382 -3.6930 -3.6307 -3.6075 -3.6040 0.0088 0.0123 0.6612 0.6845 0.9385 0.9525 1.0444 1.1219 1.5116 1.5299 1.8089 1.8313 2.5298 2.6805 2.7992 2.8745 2.8916 2.9057 3.6374 3.6577 3.7099 3.7236 3.8023 3.8205 5.0664 5.0682 5.1787 5.1888 5.3579 5.3679 5.4776 5.4843 6.1921 6.1990 12.1676 12.1796 12.7804 12.7869 12.8455 12.8656 13.7941 13.8010 13.8524 13.8778 k = 0.1587 0.2749 0.5918 ( 3836 PWs) bands (ev): -18.8650 -18.8650 -15.3213 -15.3209 -12.3926 -12.3923 -10.9892 -10.9890 -10.9064 -10.9057 -5.5715 -5.5402 -3.6853 -3.6311 -3.6092 -3.6073 0.0119 0.0146 0.6735 0.6955 0.9411 0.9596 1.0480 1.1255 1.5151 1.5311 1.8077 1.8287 2.5096 2.6540 2.7592 2.8415 2.8602 2.8659 3.6339 3.6502 3.7068 3.7179 3.8051 3.8210 5.0864 5.0899 5.2131 5.2219 5.3656 5.3752 5.4815 5.4879 6.1949 6.2011 12.1612 12.1712 12.7912 12.7975 12.8550 12.8728 13.8028 13.8103 13.8505 13.8602 k = 0.1508 0.2612 0.5918 ( 3832 PWs) bands (ev): -18.8660 -18.8660 -15.3195 -15.3192 -12.4022 -12.4019 -10.9797 -10.9795 -10.9022 -10.9015 -5.5696 -5.5421 -3.6779 -3.6317 -3.6107 -3.6106 0.0164 0.0185 0.6853 0.7059 0.9440 0.9669 1.0511 1.1284 1.5200 1.5337 1.8062 1.8258 2.4880 2.6246 2.7207 2.8056 2.8278 2.8279 3.6297 3.6427 3.7032 3.7120 3.8078 3.8216 5.1079 5.1127 5.2469 5.2546 5.3733 5.3824 5.4867 5.4928 6.1976 6.2031 12.1516 12.1599 12.8027 12.8088 12.8676 12.8835 13.7884 13.8078 13.8633 13.8668 k = 0.1429 0.2474 0.5918 ( 3836 PWs) bands (ev): -18.8669 -18.8669 -15.3177 -15.3174 -12.4116 -12.4114 -10.9702 -10.9699 -10.8982 -10.8976 -5.5678 -5.5439 -3.6706 -3.6323 -3.6138 -3.6120 0.0224 0.0239 0.6968 0.7157 0.9474 0.9745 1.0538 1.1305 1.5263 1.5378 1.8043 1.8226 2.4653 2.5927 2.6840 2.7673 2.7913 2.7944 3.6249 3.6352 3.6990 3.7061 3.8102 3.8221 5.1306 5.1364 5.2800 5.2865 5.3809 5.3894 5.4931 5.4989 6.2003 6.2051 12.1391 12.1457 12.8147 12.8209 12.8838 12.8980 13.7716 13.7925 13.8809 13.8872 k = 0.1349 0.2337 0.5918 ( 3832 PWs) bands (ev): -18.8679 -18.8679 -15.3159 -15.3156 -12.4209 -12.4207 -10.9607 -10.9603 -10.8944 -10.8938 -5.5661 -5.5455 -3.6637 -3.6330 -3.6170 -3.6130 0.0298 0.0308 0.7078 0.7248 0.9513 0.9823 1.0560 1.1320 1.5339 1.5433 1.8022 1.8192 2.4418 2.5585 2.6492 2.7280 2.7553 2.7601 3.6197 3.6279 3.6944 3.7001 3.8126 3.8226 5.1542 5.1607 5.3122 5.3173 5.3887 5.3963 5.5005 5.5060 6.2029 6.2071 12.1239 12.1291 12.8273 12.8334 12.9036 12.9164 13.7560 13.7758 13.9013 13.9079 k = 0.1270 0.2199 0.5918 ( 3832 PWs) bands (ev): -18.8688 -18.8688 -15.3141 -15.3139 -12.4299 -12.4297 -10.9512 -10.9509 -10.8908 -10.8902 -5.5646 -5.5471 -3.6571 -3.6338 -3.6201 -3.6138 0.0385 0.0391 0.7183 0.7333 0.9556 0.9903 1.0578 1.1326 1.5428 1.5503 1.7999 1.8156 2.4176 2.5226 2.6163 2.6886 2.7192 2.7248 3.6143 3.6206 3.6896 3.6941 3.8147 3.8232 5.1783 5.1853 5.3430 5.3465 5.3971 5.4033 5.5089 5.5141 6.2055 6.2092 12.1064 12.1104 12.8404 12.8462 12.9272 12.9385 13.7422 13.7604 13.9219 13.9281 k = 0.1190 0.2062 0.5918 ( 3832 PWs) bands (ev): -18.8698 -18.8698 -15.3123 -15.3122 -12.4387 -12.4385 -10.9420 -10.9416 -10.8874 -10.8868 -5.5633 -5.5486 -3.6508 -3.6347 -3.6231 -3.6143 0.0484 0.0487 0.7282 0.7412 0.9604 0.9983 1.0593 1.1324 1.5531 1.5587 1.7975 1.8119 2.3931 2.4860 2.5848 2.6496 2.6827 2.6886 3.6087 3.6136 3.6847 3.6883 3.8167 3.8237 5.2026 5.2099 5.3720 5.3724 5.4074 5.4108 5.5180 5.5229 6.2081 6.2112 12.0871 12.0902 12.8539 12.8594 12.9543 12.9642 13.7302 13.7466 13.9417 13.9473 k = 0.1111 0.1925 0.5918 ( 3832 PWs) bands (ev): -18.8707 -18.8707 -15.3106 -15.3105 -12.4471 -12.4469 -10.9329 -10.9325 -10.8842 -10.8836 -5.5620 -5.5499 -3.6449 -3.6357 -3.6260 -3.6146 0.0593 0.0594 0.7374 0.7484 0.9658 1.0063 1.0605 1.1315 1.5646 1.5686 1.7950 1.8082 2.3686 2.4493 2.5545 2.6115 2.6458 2.6519 3.6030 3.6068 3.6798 3.6826 3.8185 3.8242 5.2269 5.2342 5.3920 5.3968 5.4209 5.4227 5.5278 5.5324 6.2106 6.2132 12.0666 12.0688 12.8678 12.8727 12.9847 12.9933 13.7199 13.7346 13.9606 13.9656 k = 0.1032 0.1787 0.5918 ( 3836 PWs) bands (ev): -18.8716 -18.8716 -15.3090 -15.3089 -12.4551 -12.4550 -10.9242 -10.9238 -10.8812 -10.8806 -5.5610 -5.5511 -3.6396 -3.6367 -3.6287 -3.6147 0.0710 0.0711 0.7459 0.7550 0.9716 1.0140 1.0615 1.1297 1.5773 1.5797 1.7926 1.8045 2.3443 2.4130 2.5255 2.5744 2.6087 2.6147 3.5974 3.6003 3.6750 3.6772 3.8200 3.8246 5.2508 5.2580 5.4041 5.4123 5.4386 5.4437 5.5380 5.5423 6.2131 6.2153 12.0453 12.0469 12.8820 12.8863 13.0181 13.0255 13.7111 13.7243 13.9783 13.9826 k = 0.0952 0.1650 0.5918 ( 3840 PWs) bands (ev): -18.8724 -18.8724 -15.3074 -15.3073 -12.4627 -12.4626 -10.9158 -10.9154 -10.8784 -10.8778 -5.5601 -5.5521 -3.6378 -3.6350 -3.6309 -3.6146 0.0834 0.0836 0.7537 0.7610 0.9780 1.0211 1.0625 1.1273 1.5909 1.5920 1.7903 1.8010 2.3205 2.3777 2.4976 2.5388 2.5714 2.5771 3.5920 3.5941 3.6703 3.6720 3.8214 3.8250 5.2739 5.2808 5.4126 5.4206 5.4617 5.4668 5.5486 5.5525 6.2156 6.2173 12.0237 12.0249 12.8965 12.9001 13.0542 13.0605 13.7038 13.7155 13.9947 13.9983 k = 0.0873 0.1512 0.5918 ( 3844 PWs) bands (ev): -18.8732 -18.8732 -15.3059 -15.3058 -12.4698 -12.4697 -10.9079 -10.9075 -10.8758 -10.8753 -5.5593 -5.5531 -3.6390 -3.6345 -3.6293 -3.6143 0.0963 0.0965 0.7607 0.7664 0.9848 1.0274 1.0639 1.1241 1.6054 1.6054 1.7883 1.7978 2.2973 2.3439 2.4711 2.5049 2.5342 2.5396 3.5867 3.5883 3.6658 3.6671 3.8226 3.8254 5.2960 5.3024 5.4197 5.4270 5.4849 5.4894 5.5592 5.5627 6.2180 6.2194 12.0023 12.0032 12.9111 12.9141 13.0927 13.0981 13.6978 13.7081 14.0098 14.0126 k = 0.0794 0.1375 0.5918 ( 3840 PWs) bands (ev): -18.8739 -18.8739 -15.3045 -15.3045 -12.4764 -12.4764 -10.9004 -10.9000 -10.8734 -10.8730 -5.5586 -5.5539 -3.6401 -3.6365 -3.6254 -3.6138 0.1095 0.1098 0.7669 0.7713 0.9919 1.0324 1.0660 1.1204 1.6197 1.6205 1.7866 1.7950 2.2752 2.3119 2.4460 2.4730 2.4974 2.5023 3.5818 3.5829 3.6617 3.6626 3.8236 3.8257 5.3168 5.3226 5.4263 5.4326 5.5069 5.5107 5.5698 5.5729 6.2203 6.2214 11.9816 11.9822 12.9257 12.9281 13.1335 13.1381 13.6928 13.7018 14.0235 14.0254 k = 0.0714 0.1237 0.5918 ( 3838 PWs) bands (ev): -18.8746 -18.8746 -15.3032 -15.3032 -12.4825 -12.4825 -10.8935 -10.8931 -10.8713 -10.8709 -5.5581 -5.5546 -3.6413 -3.6386 -3.6218 -3.6132 0.1227 0.1230 0.7724 0.7756 0.9993 1.0358 1.0690 1.1162 1.6345 1.6358 1.7855 1.7926 2.2541 2.2822 2.4225 2.4434 2.4612 2.4655 3.5771 3.5780 3.6578 3.6585 3.8245 3.8260 5.3359 5.3409 5.4326 5.4379 5.5271 5.5303 5.5801 5.5829 6.2225 6.2233 11.9619 11.9623 12.9402 12.9420 13.1763 13.1802 13.6888 13.6966 14.0356 14.0362 k = 0.0635 0.1100 0.5918 ( 3842 PWs) bands (ev): -18.8753 -18.8753 -15.3020 -15.3020 -12.4881 -12.4880 -10.8872 -10.8868 -10.8693 -10.8690 -5.5577 -5.5552 -3.6424 -3.6405 -3.6186 -3.6125 0.1357 0.1359 0.7772 0.7794 1.0066 1.0377 1.0728 1.1117 1.6494 1.6511 1.7850 1.7910 2.2345 2.2549 2.4007 2.4163 2.4259 2.4298 3.5729 3.5734 3.6543 3.6548 3.8252 3.8262 5.3532 5.3573 5.4388 5.4431 5.5453 5.5479 5.5902 5.5925 6.2246 6.2252 11.9434 11.9437 12.9543 12.9557 13.2209 13.2241 13.6855 13.6922 14.0440 14.0456 k = 0.0556 0.0962 0.5918 ( 3834 PWs) bands (ev): -18.8758 -18.8758 -15.3010 -15.3009 -12.4930 -12.4930 -10.8815 -10.8812 -10.8676 -10.8673 -5.5574 -5.5557 -3.6434 -3.6421 -3.6159 -3.6117 0.1482 0.1484 0.7813 0.7827 1.0138 1.0385 1.0770 1.1071 1.6640 1.6658 1.7855 1.7903 2.2166 2.2307 2.3806 2.3908 2.3934 2.3956 3.5690 3.5694 3.6511 3.6515 3.8257 3.8264 5.3682 5.3714 5.4450 5.4483 5.5614 5.5634 5.5998 5.6016 6.2265 6.2269 11.9266 11.9267 12.9678 12.9688 13.2671 13.2698 13.6829 13.6885 14.0409 14.0483 k = 0.0476 0.0825 0.5918 ( 3840 PWs) bands (ev): -18.8763 -18.8763 -15.3000 -15.3000 -12.4973 -12.4973 -10.8765 -10.8762 -10.8661 -10.8658 -5.5571 -5.5561 -3.6444 -3.6436 -3.6136 -3.6110 0.1597 0.1599 0.7846 0.7855 1.0205 1.0385 1.0811 1.1027 1.6777 1.6793 1.7871 1.7906 2.2006 2.2097 2.3591 2.3596 2.3668 2.3713 3.5656 3.5659 3.6484 3.6485 3.8261 3.8266 5.3809 5.3831 5.4512 5.4535 5.5752 5.5767 5.6087 5.6100 6.2283 6.2285 11.9116 11.9116 12.9805 12.9812 13.3148 13.3170 13.6806 13.6853 14.0001 14.0006 k = 0.0397 0.0687 0.5918 ( 3840 PWs) bands (ev): -18.8768 -18.8768 -15.2992 -15.2992 -12.5010 -12.5010 -10.8722 -10.8720 -10.8648 -10.8646 -5.5570 -5.5564 -3.6453 -3.6448 -3.6117 -3.6102 0.1702 0.1703 0.7874 0.7879 1.0264 1.0383 1.0847 1.0988 1.6898 1.6911 1.7898 1.7922 2.1868 2.1921 2.3299 2.3307 2.3497 2.3533 3.5627 3.5628 3.6460 3.6461 3.8264 3.8267 5.3911 5.3925 5.4572 5.4586 5.5867 5.5876 5.6169 5.6178 6.2298 6.2299 11.8985 11.8986 12.9920 12.9924 13.3638 13.3655 13.6785 13.6823 13.9423 13.9436 k = 0.0317 0.0550 0.5918 ( 3840 PWs) bands (ev): -18.8771 -18.8771 -15.2985 -15.2985 -12.5041 -12.5041 -10.8686 -10.8685 -10.8637 -10.8636 -5.5569 -5.5566 -3.6461 -3.6458 -3.6103 -3.6095 0.1792 0.1793 0.7896 0.7898 1.0312 1.0380 1.0877 1.0956 1.6997 1.7005 1.7936 1.7950 2.1756 2.1783 2.3032 2.3038 2.3366 2.3386 3.5603 3.5604 3.6440 3.6441 3.8267 3.8268 5.3990 5.3998 5.4627 5.4634 5.5958 5.5963 5.6241 5.6246 6.2311 6.2311 11.8877 11.8877 13.0021 13.0023 13.4139 13.4151 13.6761 13.6791 13.8850 13.8865 k = 0.0238 0.0412 0.5918 ( 3842 PWs) bands (ev): -18.8774 -18.8774 -15.2980 -15.2980 -12.5065 -12.5065 -10.8659 -10.8658 -10.8628 -10.8627 -5.5569 -5.5567 -3.6467 -3.6466 -3.6092 -3.6088 0.1865 0.1866 0.7912 0.7913 1.0348 1.0379 1.0899 1.0934 1.7072 1.7076 1.7980 1.7987 2.1671 2.1683 2.2805 2.2808 2.3264 2.3272 3.5584 3.5584 3.6425 3.6425 3.8268 3.8269 5.4048 5.4051 5.4674 5.4677 5.6027 5.6030 5.6300 5.6302 6.2321 6.2321 11.8791 11.8791 13.0103 13.0104 13.4646 13.4655 13.6727 13.6748 13.8304 13.8316 k = 0.0159 0.0275 0.5918 ( 3834 PWs) bands (ev): -18.8776 -18.8776 -15.2976 -15.2976 -12.5082 -12.5082 -10.8641 -10.8640 -10.8620 -10.8620 -5.5568 -5.5568 -3.6472 -3.6471 -3.6084 -3.6083 0.1919 0.1920 0.7924 0.7924 1.0369 1.0379 1.0912 1.0923 1.7123 1.7124 1.8022 1.8024 2.1614 2.1617 2.2628 2.2629 2.3190 2.3192 3.5570 3.5570 3.6414 3.6414 3.8269 3.8269 5.4086 5.4087 5.4710 5.4711 5.6075 5.6076 5.6344 5.6345 6.2328 6.2329 11.8729 11.8729 13.0164 13.0164 13.5155 13.5160 13.6656 13.6668 13.7817 13.7824 k = 0.0079 0.0137 0.5918 ( 3830 PWs) bands (ev): -18.8777 -18.8777 -15.2974 -15.2974 -12.5092 -12.5092 -10.8631 -10.8631 -10.8614 -10.8614 -5.5569 -5.5568 -3.6474 -3.6474 -3.6080 -3.6080 0.1953 0.1953 0.7931 0.7931 1.0379 1.0381 1.0918 1.0919 1.7152 1.7152 1.8052 1.8052 2.1582 2.1583 2.2514 2.2514 2.3144 2.3145 3.5562 3.5562 3.6407 3.6407 3.8270 3.8270 5.4108 5.4108 5.4732 5.4733 5.6103 5.6103 5.6371 5.6371 6.2333 6.2333 11.8691 11.8691 13.0201 13.0201 13.5648 13.5649 13.6489 13.6492 13.7466 13.7467 k = 0.0000 0.0000 0.5918 ( 3822 PWs) bands (ev): -18.8778 -18.8778 -15.2973 -15.2973 -12.5096 -12.5096 -10.8628 -10.8628 -10.8611 -10.8611 -5.5569 -5.5569 -3.6475 -3.6475 -3.6079 -3.6079 0.1964 0.1964 0.7934 0.7934 1.0382 1.0382 1.0919 1.0919 1.7161 1.7161 1.8063 1.8063 2.1572 2.1572 2.2474 2.2474 2.3129 2.3129 3.5560 3.5560 3.6405 3.6405 3.8270 3.8270 5.4115 5.4115 5.4740 5.4740 5.6112 5.6112 5.6380 5.6380 6.2334 6.2334 11.8679 11.8679 13.0214 13.0214 13.6002 13.6002 13.6249 13.6249 13.7342 13.7342 k = 0.5000 0.2887 0.5918 ( 3840 PWs) bands (ev): -18.8557 -18.8557 -15.3383 -15.3383 -12.2906 -12.2906 -11.1149 -11.1149 -10.9207 -10.9207 -5.5568 -5.5568 -3.6776 -3.6776 -3.6042 -3.6042 0.0468 0.0468 0.4738 0.4738 0.8935 0.8935 1.1481 1.1481 1.5030 1.5030 1.8672 1.8672 2.7313 2.7313 3.1555 3.1555 3.3338 3.3338 3.6468 3.6468 3.7350 3.7350 3.7737 3.7737 4.7947 4.7947 4.9284 4.9284 5.2869 5.2869 5.4803 5.4803 6.1803 6.1803 12.0580 12.0580 12.7630 12.7630 13.0116 13.0116 13.6740 13.6740 14.5585 14.5585 k = 0.5000 0.2887 0.5758 ( 3840 PWs) bands (ev): -18.8558 -18.8558 -15.3384 -15.3384 -12.2908 -12.2906 -11.1149 -11.1144 -10.9209 -10.9206 -5.5576 -5.5557 -3.6775 -3.6772 -3.6051 -3.6027 0.0465 0.0478 0.4743 0.4745 0.8940 0.8942 1.1477 1.1482 1.5031 1.5038 1.8667 1.8686 2.7300 2.7319 3.1545 3.1561 3.3312 3.3352 3.6457 3.6465 3.7325 3.7367 3.7709 3.7765 4.7934 4.7954 4.9246 4.9304 5.2856 5.2880 5.4793 5.4808 6.1800 6.1806 12.0542 12.0558 12.7559 12.7650 13.0113 13.0212 13.6745 13.6770 14.5544 14.5593 k = 0.5000 0.2887 0.5598 ( 3836 PWs) bands (ev): -18.8561 -18.8561 -15.3387 -15.3387 -12.2909 -12.2905 -11.1144 -11.1136 -10.9212 -10.9206 -5.5580 -5.5543 -3.6770 -3.6763 -3.6053 -3.6004 0.0469 0.0496 0.4760 0.4764 0.8956 0.8961 1.1469 1.1480 1.5044 1.5058 1.8670 1.8708 2.7281 2.7318 3.1533 3.1566 3.3275 3.3355 3.6432 3.6447 3.7291 3.7373 3.7684 3.7793 4.7917 4.7956 4.9191 4.9305 5.2842 5.2889 5.4779 5.4808 6.1795 6.1808 12.0446 12.0476 12.7449 12.7616 13.0205 13.0388 13.6785 13.6835 14.5470 14.5568 k = 0.5000 0.2887 0.5438 ( 3830 PWs) bands (ev): -18.8565 -18.8565 -15.3391 -15.3391 -12.2912 -12.2906 -11.1134 -11.1122 -10.9215 -10.9207 -5.5581 -5.5526 -3.6762 -3.6750 -3.6048 -3.5975 0.0480 0.0520 0.4790 0.4795 0.8984 0.8990 1.1458 1.1474 1.5068 1.5088 1.8682 1.8738 2.7254 2.7309 3.1519 3.1570 3.3228 3.3346 3.6391 3.6416 3.7249 3.7365 3.7665 3.7820 4.7896 4.7951 4.9118 4.9285 5.2829 5.2897 5.4760 5.4803 6.1789 6.1808 12.0295 12.0340 12.7314 12.7536 13.0380 13.0626 13.6858 13.6932 14.5364 14.5511 k = 0.5000 0.2887 0.5278 ( 3826 PWs) bands (ev): -18.8570 -18.8570 -15.3397 -15.3397 -12.2915 -12.2907 -11.1121 -11.1104 -10.9219 -10.9209 -5.5578 -5.5505 -3.6748 -3.6732 -3.6035 -3.5940 0.0497 0.0550 0.4830 0.4837 0.9025 0.9033 1.1444 1.1465 1.5102 1.5128 1.8702 1.8777 2.7219 2.7293 3.1501 3.1571 3.3172 3.3325 3.6336 3.6373 3.7199 3.7340 3.7654 3.7848 4.7872 4.7941 4.9027 4.9240 5.2819 5.2904 5.4735 5.4791 6.1782 6.1807 12.0096 12.0155 12.7166 12.7423 13.0620 13.0911 13.6962 13.7059 14.5225 14.5422 k = 0.5000 0.2887 0.5118 ( 3832 PWs) bands (ev): -18.8577 -18.8577 -15.3405 -15.3405 -12.2918 -12.2908 -11.1102 -11.1082 -10.9224 -10.9211 -5.5572 -5.5482 -3.6731 -3.6710 -3.6016 -3.5899 0.0521 0.0586 0.4881 0.4890 0.9079 0.9087 1.1427 1.1453 1.5146 1.5178 1.8730 1.8822 2.7178 2.7270 3.1479 3.1571 3.3106 3.3293 3.6267 3.6316 3.7138 3.7298 3.7653 3.7875 4.7847 4.7926 4.8915 4.9168 5.2816 5.2914 5.4703 5.4772 6.1775 6.1806 11.9857 11.9928 12.7011 12.7290 13.0908 13.1229 13.7093 13.7211 14.5055 14.5302 k = 0.5000 0.2887 0.4958 ( 3832 PWs) bands (ev): -18.8586 -18.8586 -15.3414 -15.3414 -12.2922 -12.2910 -11.1080 -11.1056 -10.9230 -10.9214 -5.5562 -5.5455 -3.6711 -3.6684 -3.5989 -3.5853 0.0549 0.0628 0.4941 0.4952 0.9148 0.9157 1.1407 1.1439 1.5201 1.5237 1.8766 1.8876 2.7130 2.7240 3.1452 3.1569 3.3033 3.3249 3.6184 3.6248 3.7068 3.7239 3.7659 3.7902 4.7821 4.7907 4.8780 4.9068 5.2821 5.2927 5.4664 5.4745 6.1767 6.1804 11.9585 11.9668 12.6855 12.7146 13.1228 13.1570 13.7246 13.7384 14.4855 14.5152 k = 0.5000 0.2887 0.4798 ( 3830 PWs) bands (ev): -18.8596 -18.8596 -15.3425 -15.3425 -12.2926 -12.2913 -11.1054 -11.1026 -10.9236 -10.9218 -5.5549 -5.5426 -3.6686 -3.6653 -3.5956 -3.5801 0.0583 0.0674 0.5009 0.5022 0.9232 0.9243 1.1385 1.1422 1.5266 1.5307 1.8810 1.8937 2.7074 2.7202 3.1420 3.1567 3.2952 3.3195 3.6089 3.6168 3.6988 3.7166 3.7672 3.7929 4.7795 4.7884 4.8622 4.8937 5.2836 5.2946 5.4617 5.4709 6.1759 6.1802 11.9289 11.9382 12.6700 12.6997 13.1569 13.1924 13.7416 13.7573 14.4627 14.4974 k = 0.5000 0.2887 0.4638 ( 3818 PWs) bands (ev): -18.8607 -18.8607 -15.3437 -15.3437 -12.2930 -12.2916 -11.1023 -11.0993 -10.9243 -10.9222 -5.5533 -5.5395 -3.6658 -3.6618 -3.5916 -3.5744 0.0621 0.0725 0.5083 0.5100 0.9334 0.9348 1.1362 1.1403 1.5341 1.5385 1.8863 1.9006 2.7011 2.7157 3.1383 3.1563 3.2866 3.3132 3.5981 3.6077 3.6899 3.7081 3.7688 3.7955 4.7767 4.7860 4.8440 4.8777 5.2864 5.2972 5.4561 5.4664 6.1751 6.1800 11.8975 11.9078 12.6548 12.6847 13.1920 13.2283 13.7597 13.7770 14.4374 14.4769 k = 0.5000 0.2887 0.4478 ( 3818 PWs) bands (ev): -18.8620 -18.8619 -15.3451 -15.3450 -12.2935 -12.2919 -11.0990 -11.0956 -10.9250 -10.9227 -5.5514 -5.5362 -3.6627 -3.6580 -3.5869 -3.5683 0.0663 0.0778 0.5161 0.5182 0.9454 0.9474 1.1337 1.1383 1.5425 1.5473 1.8922 1.9081 2.6941 2.7103 3.1340 3.1557 3.2774 3.3060 3.5862 3.5974 3.6800 3.6986 3.7705 3.7980 4.7732 4.7834 4.8236 4.8592 5.2904 5.3006 5.4495 5.4608 6.1744 6.1798 11.8651 11.8763 12.6401 12.6698 13.2274 13.2642 13.7781 13.7970 14.4097 14.4539 k = 0.5000 0.2887 0.4319 ( 3814 PWs) bands (ev): -18.8633 -18.8633 -15.3465 -15.3465 -12.2941 -12.2924 -11.0953 -11.0916 -10.9258 -10.9232 -5.5492 -5.5326 -3.6592 -3.6537 -3.5817 -3.5618 0.0708 0.0835 0.5242 0.5267 0.9595 0.9622 1.1311 1.1362 1.5517 1.5569 1.8989 1.9163 2.6864 2.7042 3.1290 3.1551 3.2677 3.2981 3.5733 3.5861 3.6693 3.6882 3.7722 3.8003 4.7675 4.7807 4.8018 4.8392 5.2956 5.3048 5.4419 5.4542 6.1737 6.1797 11.8322 11.8442 12.6259 12.6553 13.2625 13.2993 13.7961 13.8163 14.3802 14.4288 k = 0.5000 0.2887 0.4159 ( 3808 PWs) bands (ev): -18.8648 -18.8648 -15.3481 -15.3481 -12.2947 -12.2928 -11.0913 -11.0873 -10.9266 -10.9237 -5.5467 -5.5289 -3.6554 -3.6491 -3.5759 -3.5549 0.0755 0.0893 0.5324 0.5354 0.9757 0.9796 1.1284 1.1341 1.5618 1.5674 1.9062 1.9252 2.6779 2.6973 3.1235 3.1543 3.2576 3.2895 3.5593 3.5736 3.6579 3.6771 3.7738 3.8024 4.7553 4.7746 4.7838 4.8202 5.3018 5.3099 5.4333 5.4464 6.1731 6.1796 11.7994 11.8120 12.6123 12.6412 13.2965 13.3331 13.8129 13.8343 14.3491 14.4019 k = 0.5000 0.2887 0.3999 ( 3820 PWs) bands (ev): -18.8663 -18.8663 -15.3498 -15.3498 -12.2953 -12.2933 -11.0870 -11.0828 -10.9274 -10.9243 -5.5439 -5.5250 -3.6514 -3.6443 -3.5696 -3.5477 0.0804 0.0952 0.5403 0.5438 0.9941 0.9995 1.1257 1.1319 1.5726 1.5788 1.9142 1.9346 2.6687 2.6895 3.1173 3.1535 3.2469 3.2804 3.5444 3.5601 3.6458 3.6653 3.7750 3.8042 4.7331 4.7549 4.7800 4.8064 5.3090 5.3155 5.4237 5.4376 6.1726 6.1795 11.7670 11.7803 12.5994 12.6277 13.3291 13.3649 13.8276 13.8499 14.3167 14.3735 k = 0.5000 0.2887 0.3839 ( 3824 PWs) bands (ev): -18.8680 -18.8680 -15.3516 -15.3516 -12.2959 -12.2939 -11.0826 -11.0781 -10.9282 -10.9249 -5.5409 -5.5210 -3.6471 -3.6391 -3.5628 -3.5401 0.0854 0.1012 0.5478 0.5520 1.0149 1.0222 1.1231 1.1300 1.5840 1.5910 1.9228 1.9445 2.6588 2.6810 3.1106 3.1525 3.2358 3.2709 3.5286 3.5456 3.6332 3.6529 3.7757 3.8054 4.7044 4.7285 4.7794 4.7991 5.3169 5.3216 5.4131 5.4279 6.1722 6.1796 11.7355 11.7494 12.5872 12.6149 13.3596 13.3943 13.8394 13.8623 14.2836 14.3440 k = 0.5000 0.2887 0.3679 ( 3820 PWs) bands (ev): -18.8697 -18.8697 -15.3535 -15.3535 -12.2966 -12.2945 -11.0779 -11.0732 -10.9290 -10.9255 -5.5376 -5.5170 -3.6425 -3.6337 -3.5556 -3.5324 0.0906 0.1072 0.5549 0.5597 1.0378 1.0476 1.1209 1.1287 1.5960 1.6042 1.9319 1.9550 2.6482 2.6716 3.1035 3.1514 3.2243 3.2612 3.5121 3.5302 3.6203 3.6401 3.7757 3.8060 4.6723 4.6975 4.7796 4.7960 5.3250 5.3278 5.4020 5.4175 6.1718 6.1797 11.7051 11.7196 12.5759 12.6028 13.3876 13.4206 13.8477 13.8709 14.2498 14.3136 k = 0.5000 0.2887 0.3519 ( 3824 PWs) bands (ev): -18.8715 -18.8715 -15.3554 -15.3554 -12.2972 -12.2951 -11.0731 -11.0682 -10.9298 -10.9261 -5.5342 -5.5128 -3.6377 -3.6282 -3.5480 -3.5244 0.0957 0.1132 0.5613 0.5668 1.0618 1.0752 1.1194 1.1290 1.6084 1.6183 1.9416 1.9659 2.6370 2.6614 3.0959 3.1501 3.2122 3.2513 3.4949 3.5140 3.6071 3.6270 3.7746 3.8057 4.6382 4.6635 4.7804 4.7952 5.3322 5.3337 5.3907 5.4072 6.1716 6.1799 11.6762 11.6911 12.5654 12.5915 13.4125 13.4434 13.8519 13.8752 14.2158 14.2825 k = 0.5000 0.2887 0.3359 ( 3824 PWs) bands (ev): -18.8733 -18.8733 -15.3574 -15.3574 -12.2979 -12.2957 -11.0682 -11.0631 -10.9306 -10.9266 -5.5306 -5.5087 -3.6327 -3.6224 -3.5401 -3.5163 0.1009 0.1190 0.5670 0.5731 1.0840 1.1012 1.1223 1.1343 1.6214 1.6333 1.9518 1.9773 2.6251 2.6505 3.0882 3.1487 3.1997 3.2413 3.4772 3.4972 3.5937 3.6136 3.7721 3.8042 4.6030 4.6279 4.7818 4.7957 5.3351 5.3396 5.3811 5.3982 6.1715 6.1802 11.6489 11.6643 12.5557 12.5809 13.4339 13.4624 13.8518 13.8752 14.1814 14.2508 k = 0.5000 0.2887 0.3199 ( 3824 PWs) bands (ev): -18.8752 -18.8751 -15.3594 -15.3594 -12.2986 -12.2964 -11.0632 -11.0580 -10.9313 -10.9271 -5.5268 -5.5045 -3.6275 -3.6166 -3.5320 -3.5080 0.1060 0.1247 0.5719 0.5786 1.0973 1.1093 1.1441 1.1531 1.6347 1.6493 1.9624 1.9891 2.6127 2.6387 3.0802 3.1469 3.1869 3.2313 3.4590 3.4798 3.5802 3.6001 3.7678 3.8012 4.5673 4.5913 4.7837 4.7973 5.3322 5.3408 5.3764 5.3933 6.1714 6.1805 11.6234 11.6391 12.5469 12.5712 13.4512 13.4773 13.8473 13.8713 14.1469 14.2185 k = 0.5000 0.2887 0.3039 ( 3826 PWs) bands (ev): -18.8770 -18.8770 -15.3615 -15.3614 -12.2993 -12.2971 -11.0582 -11.0530 -10.9319 -10.9276 -5.5229 -5.5004 -3.6222 -3.6108 -3.5236 -3.4998 0.1110 0.1303 0.5761 0.5833 1.1009 1.1090 1.1751 1.1866 1.6484 1.6662 1.9733 2.0011 2.5997 2.6262 3.0721 3.1442 3.1744 3.2214 3.4404 3.4620 3.5667 3.5866 3.7612 3.7963 4.5318 4.5547 4.7861 4.7996 5.3226 5.3339 5.3793 5.3941 6.1715 6.1809 11.5998 11.6158 12.5390 12.5622 13.4638 13.4882 13.8390 13.8640 14.1121 14.1856 k = 0.5000 0.2887 0.2879 ( 3828 PWs) bands (ev): -18.8789 -18.8789 -15.3635 -15.3635 -12.3001 -12.2978 -11.0533 -11.0479 -10.9325 -10.9280 -5.5189 -5.4963 -3.6168 -3.6049 -3.5152 -3.4915 0.1160 0.1357 0.5795 0.5871 1.1007 1.1076 1.2102 1.2258 1.6624 1.6840 1.9846 2.0135 2.5863 2.6131 3.0640 3.1394 3.1632 3.2116 3.4217 3.4439 3.5533 3.5731 3.7519 3.7889 4.4973 4.5187 4.7889 4.8025 5.3084 5.3210 5.3867 5.3995 6.1716 6.1812 11.5782 11.5944 12.5318 12.5541 13.4708 13.4953 13.8275 13.8541 14.0770 14.1517 k = 0.5000 0.2887 0.2719 ( 3838 PWs) bands (ev): -18.8808 -18.8808 -15.3655 -15.3655 -12.3008 -12.2986 -11.0484 -11.0431 -10.9329 -10.9283 -5.5148 -5.4923 -3.6113 -3.5991 -3.5066 -3.4834 0.1209 0.1408 0.5822 0.5901 1.0994 1.1058 1.2485 1.2682 1.6766 1.7028 1.9961 2.0259 2.5725 2.5993 3.0559 3.1305 3.1552 3.2022 3.4030 3.4257 3.5401 3.5597 3.7392 3.7786 4.4644 4.4843 4.7922 4.8059 5.2916 5.3048 5.3958 5.4073 6.1718 6.1816 11.5586 11.5749 12.5255 12.5466 13.4721 13.4988 13.8136 13.8423 14.0414 14.1169 k = 0.5000 0.2887 0.2559 ( 3842 PWs) bands (ev): -18.8826 -18.8826 -15.3675 -15.3675 -12.3015 -12.2993 -11.0437 -11.0383 -10.9333 -10.9286 -5.5107 -5.4884 -3.6058 -3.5934 -3.4981 -3.4753 0.1257 0.1457 0.5843 0.5924 1.0977 1.1039 1.2890 1.3131 1.6911 1.7227 2.0077 2.0386 2.5583 2.5849 3.0478 3.1179 3.1500 3.1935 3.3844 3.4076 3.5272 3.5466 3.7228 3.7650 4.4340 4.4520 4.7960 4.8097 5.2733 5.2868 5.4055 5.4163 6.1720 6.1819 11.5412 11.5575 12.5199 12.5399 13.4679 13.4988 13.7982 13.8293 14.0054 14.0810 k = 0.5000 0.2887 0.2399 ( 3838 PWs) bands (ev): -18.8844 -18.8844 -15.3695 -15.3695 -12.3021 -12.3001 -11.0391 -11.0338 -10.9335 -10.9287 -5.5065 -5.4847 -3.6004 -3.5878 -3.4896 -3.4674 0.1303 0.1503 0.5858 0.5940 1.0960 1.1020 1.3311 1.3602 1.7058 1.7437 2.0195 2.0514 2.5440 2.5702 3.0397 3.1032 3.1456 3.1861 3.3660 3.3897 3.5145 3.5337 3.7021 3.7475 4.4066 4.4228 4.8002 4.8140 5.2539 5.2676 5.4155 5.4259 6.1723 6.1822 11.5257 11.5420 12.5150 12.5339 13.4589 13.4951 13.7820 13.8156 13.9692 14.0441 k = 0.5000 0.2887 0.2239 ( 3838 PWs) bands (ev): -18.8862 -18.8862 -15.3714 -15.3714 -12.3028 -12.3008 -11.0348 -11.0295 -10.9335 -10.9287 -5.5024 -5.4812 -3.5949 -3.5824 -3.4812 -3.4598 0.1348 0.1546 0.5869 0.5950 1.0943 1.1001 1.3742 1.4088 1.7207 1.7659 2.0313 2.0641 2.5294 2.5550 3.0316 3.0874 3.1403 3.1806 3.3481 3.3722 3.5021 3.5211 3.6769 3.7260 4.3828 4.3971 4.8048 4.8185 5.2338 5.2476 5.4254 5.4356 6.1725 6.1825 11.5123 11.5284 12.5108 12.5285 13.4460 13.4878 13.7654 13.8015 13.9331 14.0066 k = 0.5000 0.2887 0.2079 ( 3830 PWs) bands (ev): -18.8879 -18.8879 -15.3733 -15.3732 -12.3034 -12.3015 -11.0307 -11.0255 -10.9334 -10.9287 -5.4983 -5.4778 -3.5896 -3.5772 -3.4730 -3.4524 0.1392 0.1585 0.5875 0.5955 1.0927 1.0983 1.4178 1.4586 1.7358 1.7896 2.0430 2.0769 2.5149 2.5395 3.0234 3.0711 3.1337 3.1773 3.3308 3.3553 3.4901 3.5089 3.6474 3.7004 4.3629 4.3752 4.8097 4.8234 5.2132 5.2269 5.4352 5.4452 6.1728 6.1826 11.5008 11.5166 12.5073 12.5238 13.4303 13.4771 13.7489 13.7872 13.8976 13.9687 k = 0.5000 0.2887 0.1919 ( 3830 PWs) bands (ev): -18.8895 -18.8895 -15.3750 -15.3750 -12.3040 -12.3022 -11.0268 -11.0219 -10.9332 -10.9285 -5.4943 -5.4747 -3.5843 -3.5723 -3.4650 -3.4454 0.1434 0.1622 0.5877 0.5955 1.0913 1.0966 1.4611 1.5090 1.7512 1.8148 2.0543 2.0895 2.5003 2.5239 3.0151 3.0546 3.1260 3.1760 3.3141 3.3390 3.4783 3.4970 3.6136 3.6710 4.3469 4.3574 4.8151 4.8285 5.1924 5.2059 5.4448 5.4546 6.1732 6.1827 11.4912 11.5065 12.5043 12.5195 13.4127 13.4634 13.7324 13.7731 13.8632 13.9310 k = 0.5000 0.2887 0.1759 ( 3834 PWs) bands (ev): -18.8910 -18.8910 -15.3767 -15.3767 -12.3046 -12.3029 -11.0233 -11.0186 -10.9328 -10.9282 -5.4904 -5.4719 -3.5793 -3.5677 -3.4573 -3.4389 0.1473 0.1654 0.5877 0.5952 1.0900 1.0950 1.5034 1.5591 1.7673 1.8416 2.0653 2.1019 2.4858 2.5080 3.0066 3.0381 3.1176 3.1762 3.2982 3.3235 3.4666 3.4854 3.5766 3.6384 4.3347 4.3436 4.8207 4.8340 5.1714 5.1848 5.4541 5.4635 6.1735 6.1827 11.4833 11.4980 12.5018 12.5158 13.3940 13.4473 13.7162 13.7591 13.8307 13.8940 k = 0.5000 0.2887 0.1599 ( 3838 PWs) bands (ev): -18.8925 -18.8925 -15.3783 -15.3782 -12.3051 -12.3035 -11.0201 -11.0156 -10.9322 -10.9279 -5.4866 -5.4693 -3.5745 -3.5635 -3.4499 -3.4327 0.1511 0.1683 0.5874 0.5945 1.0888 1.0935 1.5441 1.6078 1.7847 1.8704 2.0758 2.1140 2.4714 2.4921 2.9978 3.0217 3.1091 3.1777 3.2832 3.3091 3.4545 3.4738 3.5376 3.6034 4.3258 4.3333 4.8268 4.8396 5.1506 5.1637 5.4629 5.4720 6.1738 6.1826 11.4769 11.4910 12.4998 12.5125 13.3750 13.4294 13.7001 13.7454 13.8007 13.8585 k = 0.5000 0.2887 0.1440 ( 3842 PWs) bands (ev): -18.8938 -18.8938 -15.3797 -15.3797 -12.3056 -12.3041 -11.0172 -11.0130 -10.9316 -10.9275 -5.4830 -5.4670 -3.5699 -3.5596 -3.4429 -3.4271 0.1547 0.1708 0.5871 0.5936 1.0878 1.0921 1.5825 1.6533 1.8045 1.9012 2.0855 2.1258 2.4572 2.4762 2.9888 3.0058 3.1011 3.1800 3.2692 3.2957 3.4403 3.4613 3.5001 3.5673 4.3199 4.3261 4.8331 4.8456 5.1300 5.1428 5.4712 5.4798 6.1741 6.1824 11.4720 11.4852 12.4982 12.5097 13.3563 13.4103 13.6842 13.7319 13.7739 13.8251 k = 0.5000 0.2887 0.1280 ( 3854 PWs) bands (ev): -18.8950 -18.8950 -15.3811 -15.3810 -12.3061 -12.3047 -11.0146 -11.0108 -10.9308 -10.9270 -5.4796 -5.4650 -3.5656 -3.5562 -3.4364 -3.4221 0.1580 0.1729 0.5866 0.5925 1.0869 1.0909 1.6179 1.6930 1.8286 1.9338 2.0941 2.1373 2.4432 2.4602 2.9796 2.9905 3.0937 3.1830 3.2563 3.2836 3.4184 3.4458 3.4720 3.5317 4.3163 4.3214 4.8397 4.8517 5.1100 5.1223 5.4789 5.4870 6.1745 6.1821 11.4684 11.4806 12.4970 12.5072 13.3386 13.3907 13.6685 13.7184 13.7508 13.7945 k = 0.5000 0.2887 0.1120 ( 3846 PWs) bands (ev): -18.8961 -18.8961 -15.3823 -15.3822 -12.3064 -12.3053 -11.0123 -11.0089 -10.9300 -10.9265 -5.4764 -5.4633 -3.5616 -3.5531 -3.4304 -3.4177 0.1612 0.1746 0.5861 0.5914 1.0862 1.0897 1.6499 1.7246 1.8585 1.9680 2.1017 2.1483 2.4294 2.4445 2.9703 2.9762 3.0875 3.1864 3.2445 3.2729 3.3839 3.4290 3.4569 3.4991 4.3146 4.3189 4.8467 4.8581 5.0908 5.1026 5.4861 5.4934 6.1748 6.1817 11.4659 11.4769 12.4961 12.5050 13.3223 13.3711 13.6536 13.7043 13.7319 13.7675 k = 0.5000 0.2887 0.0960 ( 3840 PWs) bands (ev): -18.8971 -18.8971 -15.3833 -15.3833 -12.3068 -12.3057 -11.0103 -11.0074 -10.9291 -10.9261 -5.4734 -5.4620 -3.5580 -3.5505 -3.4250 -3.4139 0.1641 0.1760 0.5856 0.5903 1.0857 1.0888 1.6783 1.7473 1.8941 2.0031 2.1077 2.1588 2.4158 2.4290 2.9608 2.9634 3.0827 3.1896 3.2338 3.2639 3.3442 3.4101 3.4473 3.4727 4.3143 4.3178 4.8539 4.8646 5.0726 5.0838 5.4925 5.4990 6.1752 6.1813 11.4643 11.4741 12.4955 12.5031 13.3079 13.3521 13.6400 13.6890 13.7172 13.7447 k = 0.5000 0.2887 0.0800 ( 3834 PWs) bands (ev): -18.8979 -18.8979 -15.3842 -15.3842 -12.3070 -12.3062 -11.0087 -11.0062 -10.9283 -10.9257 -5.4706 -5.4610 -3.5548 -3.5484 -3.4202 -3.4107 0.1668 0.1769 0.5852 0.5891 1.0853 1.0879 1.7030 1.7627 1.9327 2.0381 2.1118 2.1686 2.4022 2.4140 2.9504 2.9533 3.0797 3.1913 3.2248 3.2568 3.3057 3.3868 3.4400 3.4547 4.3149 4.3177 4.8612 4.8710 5.0559 5.0662 5.4981 5.5037 6.1756 6.1808 11.4635 11.4718 12.4951 12.5015 13.2958 13.3343 13.6283 13.6727 13.7063 13.7265 k = 0.5000 0.2887 0.0640 ( 3842 PWs) bands (ev): -18.8986 -18.8986 -15.3850 -15.3850 -12.3072 -12.3065 -11.0073 -11.0053 -10.9275 -10.9254 -5.4682 -5.4604 -3.5520 -3.5468 -3.4160 -3.4083 0.1692 0.1774 0.5849 0.5881 1.0850 1.0871 1.7241 1.7725 1.9713 2.0717 2.1137 2.1770 2.3889 2.3998 2.9407 2.9448 3.0792 3.1877 3.2189 3.2524 3.2725 3.3609 3.4343 3.4433 4.3161 4.3182 4.8684 4.8772 5.0410 5.0502 5.5029 5.5075 6.1761 6.1803 11.4632 11.4700 12.4950 12.5001 13.2862 13.3181 13.6190 13.6566 13.6983 13.7126 k = 0.5000 0.2887 0.0480 ( 3846 PWs) bands (ev): -18.8992 -18.8992 -15.3856 -15.3856 -12.3074 -12.3068 -11.0062 -11.0047 -10.9267 -10.9251 -5.4661 -5.4602 -3.5497 -3.5457 -3.4124 -3.4067 0.1713 0.1776 0.5847 0.5871 1.0848 1.0864 1.7416 1.7780 2.0072 2.1011 2.1149 2.1835 2.3766 2.3867 2.9329 2.9374 3.0817 3.1747 3.2176 3.2482 3.2516 3.3355 3.4302 3.4359 4.3173 4.3189 4.8753 4.8826 5.0286 5.0363 5.5069 5.5104 6.1765 6.1798 11.4634 11.4686 12.4951 12.4989 13.2795 13.3040 13.6127 13.6419 13.6926 13.7023 k = 0.5000 0.2887 0.0320 ( 3846 PWs) bands (ev): -18.8996 -18.8996 -15.3860 -15.3860 -12.3075 -12.3071 -11.0053 -11.0043 -10.9261 -10.9251 -5.4642 -5.4603 -3.5478 -3.5451 -3.4096 -3.4057 0.1731 0.1774 0.5846 0.5863 1.0848 1.0858 1.7556 1.7799 2.0386 2.1057 2.1341 2.1865 2.3667 2.3752 2.9275 2.9312 3.0880 3.1545 3.2184 3.2338 3.2553 3.3125 3.4274 3.4309 4.3185 4.3196 4.8815 4.8868 5.0193 5.0250 5.5099 5.5123 6.1770 6.1792 11.4638 11.4673 12.4953 12.4978 13.2758 13.2924 13.6095 13.6294 13.6890 13.6950 k = 0.5000 0.2887 0.0160 ( 3846 PWs) bands (ev): -18.8998 -18.8998 -15.3862 -15.3862 -12.3075 -12.3073 -11.0047 -11.0042 -10.9256 -10.9251 -5.4627 -5.4607 -3.5464 -3.5450 -3.4075 -3.4056 0.1747 0.1768 0.5848 0.5856 1.0849 1.0854 1.7665 1.7786 2.0643 2.0975 2.1569 2.1839 2.3611 2.3662 2.9247 2.9268 3.0986 3.1329 3.2196 3.2259 3.2637 3.2927 3.4261 3.4278 4.3194 4.3199 4.8862 4.8891 5.0140 5.0170 5.5120 5.5132 6.1775 6.1786 11.4645 11.4663 12.4957 12.4970 13.2752 13.2837 13.6096 13.6196 13.6873 13.6902 k = 0.5000 0.2887-0.0000 ( 3856 PWs) bands (ev): -18.8999 -18.8999 -15.3863 -15.3863 -12.3074 -12.3074 -11.0044 -11.0044 -10.9253 -10.9253 -5.4615 -5.4615 -3.5455 -3.5455 -3.4062 -3.4062 0.1759 0.1759 0.5851 0.5851 1.0851 1.0851 1.7741 1.7741 2.0838 2.0838 2.1740 2.1740 2.3610 2.3610 2.9245 2.9245 3.1137 3.1137 3.2218 3.2218 3.2763 3.2763 3.4262 3.4262 4.3199 4.3199 4.8889 4.8889 5.0132 5.0132 5.5130 5.5130 6.1781 6.1781 11.4653 11.4653 12.4963 12.4963 13.2779 13.2779 13.6130 13.6130 13.6877 13.6877 k = 0.3333 0.5774-0.0000 ( 3825 PWs) bands (ev): -18.8964 -18.8963 -15.3921 -15.3906 -12.3032 -12.3000 -11.0201 -11.0125 -10.9286 -10.9266 -5.5110 -5.4066 -3.6448 -3.4375 -3.4236 -3.3696 0.2139 0.2923 0.6373 0.7297 0.7800 0.7890 1.7342 1.8193 2.0805 2.0810 2.1099 2.2373 2.6816 2.8358 2.8415 2.8542 2.9079 2.9528 3.1926 3.2116 3.3130 3.3571 3.3934 3.4187 4.3245 4.3468 4.6519 4.7108 4.9829 4.9849 5.5918 5.6002 6.3090 6.3347 11.4459 11.4473 12.6136 12.6247 13.2835 13.3341 13.4525 13.4786 14.2851 14.3954 k = 0.3333 0.5774 0.0160 ( 3837 PWs) bands (ev): -18.8963 -18.8963 -15.3920 -15.3905 -12.3031 -12.2999 -11.0201 -11.0125 -10.9288 -10.9269 -5.5112 -5.4068 -3.6451 -3.4379 -3.4239 -3.3700 0.2136 0.2920 0.6378 0.7302 0.7799 0.7889 1.7338 1.8189 2.0690 2.0743 2.1134 2.2357 2.6812 2.8373 2.8436 2.8540 2.9140 2.9591 3.1929 3.2121 3.3132 3.3577 3.3943 3.4194 4.3243 4.3465 4.6517 4.7106 4.9845 4.9867 5.5914 5.5997 6.3087 6.3344 11.4457 11.4471 12.6134 12.6245 13.2848 13.3351 13.4541 13.4801 14.2811 14.3864 k = 0.3333 0.5774 0.0320 ( 3843 PWs) bands (ev): -18.8961 -18.8960 -15.3917 -15.3903 -12.3029 -12.2997 -11.0200 -11.0124 -10.9296 -10.9277 -5.5117 -5.4073 -3.6459 -3.4391 -3.4246 -3.3711 0.2131 0.2912 0.6392 0.7317 0.7795 0.7884 1.7330 1.8179 2.0426 2.0550 2.1166 2.2310 2.6800 2.8420 2.8500 2.8534 2.9315 2.9772 3.1940 3.2140 3.3142 3.3597 3.3970 3.4215 4.3239 4.3455 4.6512 4.7100 4.9891 4.9920 5.5902 5.5984 6.3079 6.3335 11.4451 11.4465 12.6128 12.6240 13.2889 13.3380 13.4588 13.4848 14.2698 14.3647 k = 0.3333 0.5774 0.0480 ( 3846 PWs) bands (ev): -18.8957 -18.8957 -15.3913 -15.3898 -12.3025 -12.2994 -11.0198 -11.0123 -10.9310 -10.9290 -5.5126 -5.4082 -3.6474 -3.4410 -3.4258 -3.3730 0.2123 0.2899 0.6416 0.7342 0.7788 0.7877 1.7314 1.8162 2.0071 2.0249 2.1154 2.2234 2.6782 2.8501 2.8526 2.8603 2.9584 3.0056 3.1958 3.2174 3.3158 3.3630 3.4013 3.4249 4.3232 4.3442 4.6504 4.7090 4.9967 5.0006 5.5881 5.5963 6.3064 6.3320 11.4442 11.4456 12.6119 12.6232 13.2957 13.3428 13.4667 13.4924 14.2528 14.3375 k = 0.3333 0.5774 0.0640 ( 3846 PWs) bands (ev): -18.8951 -18.8951 -15.3907 -15.3893 -12.3020 -12.2989 -11.0196 -11.0122 -10.9328 -10.9309 -5.5138 -5.4094 -3.6494 -3.4437 -3.4276 -3.3756 0.2111 0.2881 0.6449 0.7377 0.7779 0.7867 1.7289 1.8139 1.9645 1.9866 2.1099 2.2131 2.6761 2.8516 2.8613 2.8740 2.9916 3.0418 3.1981 3.2228 3.3182 3.3676 3.4073 3.4298 4.3227 4.3426 4.6493 4.7077 5.0071 5.0124 5.5852 5.5933 6.3044 6.3300 11.4430 11.4444 12.6106 12.6220 13.3049 13.3493 13.4777 13.5031 14.2320 14.3081 k = 0.3333 0.5774 0.0800 ( 3846 PWs) bands (ev): -18.8945 -18.8944 -15.3900 -15.3885 -12.3013 -12.2983 -11.0193 -11.0120 -10.9352 -10.9333 -5.5154 -5.4110 -3.6519 -3.4472 -3.4297 -3.3790 0.2096 0.2859 0.6491 0.7421 0.7767 0.7854 1.7250 1.8110 1.9163 1.9426 2.1009 2.2005 2.6737 2.8504 2.8756 2.8907 3.0281 3.0836 3.2009 3.2309 3.3215 3.3734 3.4149 3.4358 4.3226 4.3414 4.6479 4.7061 5.0201 5.0270 5.5815 5.5894 6.3018 6.3273 11.4418 11.4433 12.6090 12.6207 13.3164 13.3576 13.4918 13.5169 14.2088 14.2781 k = 0.3333 0.5774 0.0960 ( 3846 PWs) bands (ev): -18.8936 -18.8936 -15.3891 -15.3876 -12.3005 -12.2976 -11.0190 -11.0118 -10.9380 -10.9361 -5.5173 -5.4129 -3.6550 -3.4513 -3.4324 -3.3830 0.2078 0.2832 0.6541 0.7473 0.7751 0.7837 1.7189 1.8076 1.8640 1.8960 2.0890 2.1858 2.6713 2.8490 2.8927 2.9097 3.0643 3.1291 3.2040 3.2430 3.3259 3.3805 3.4238 3.4432 4.3233 4.3408 4.6462 4.7041 5.0355 5.0442 5.5770 5.5847 6.2987 6.3242 11.4407 11.4422 12.6073 12.6193 13.3300 13.3673 13.5089 13.5336 14.1842 14.2480 k = 0.3333 0.5774 0.1120 ( 3846 PWs) bands (ev): -18.8927 -18.8927 -15.3880 -15.3865 -12.2996 -12.2967 -11.0186 -11.0115 -10.9413 -10.9395 -5.5196 -5.4152 -3.6586 -3.4561 -3.4354 -3.3876 0.2057 0.2801 0.6599 0.7534 0.7733 0.7817 1.7084 1.8036 1.8089 1.8504 2.0749 2.1694 2.6689 2.8475 2.9121 2.9308 3.0970 3.1765 3.2072 3.2607 3.3315 3.3888 3.4340 3.4517 4.3251 4.3414 4.6442 4.7019 5.0529 5.0636 5.5718 5.5792 6.2950 6.3204 11.4399 11.4416 12.6054 12.6177 13.3453 13.3782 13.5290 13.5532 14.1588 14.2183 k = 0.3333 0.5774 0.1280 ( 3840 PWs) bands (ev): -18.8916 -18.8916 -15.3868 -15.3853 -12.2985 -12.2958 -11.0181 -11.0113 -10.9451 -10.9432 -5.5221 -5.4177 -3.6626 -3.4615 -3.4389 -3.3928 0.2034 0.2767 0.6664 0.7600 0.7712 0.7793 1.6896 1.7520 1.7993 1.8110 2.0591 2.1517 2.6665 2.8458 2.9337 2.9536 3.1234 3.2105 3.2243 3.2851 3.3384 3.3982 3.4455 3.4614 4.3286 4.3437 4.6421 4.6994 5.0721 5.0848 5.5657 5.5728 6.2909 6.3162 11.4396 11.4415 12.6035 12.6163 13.3620 13.3902 13.5521 13.5757 14.1330 14.1890 k = 0.3333 0.5774 0.1440 ( 3834 PWs) bands (ev): -18.8904 -18.8904 -15.3854 -15.3840 -12.2973 -12.2947 -11.0176 -11.0109 -10.9492 -10.9474 -5.5249 -5.4205 -3.6672 -3.4674 -3.4427 -3.3986 0.2009 0.2730 0.6735 0.7654 0.7706 0.7764 1.6580 1.6942 1.7832 1.7945 2.0419 2.1329 2.6643 2.8440 2.9569 2.9777 3.1428 3.2136 3.2714 3.3157 3.3467 3.4089 3.4580 3.4721 4.3341 4.3482 4.6398 4.6967 5.0928 5.1076 5.5588 5.5657 6.2863 6.3115 11.4402 11.4423 12.6018 12.6150 13.3796 13.4029 13.5779 13.6010 14.1070 14.1601 k = 0.3333 0.5774 0.1599 ( 3840 PWs) bands (ev): -18.8891 -18.8891 -15.3840 -15.3826 -12.2960 -12.2935 -11.0171 -11.0106 -10.9538 -10.9520 -5.5280 -5.4235 -3.6721 -3.4739 -3.4469 -3.4049 0.1982 0.2690 0.6812 0.7639 0.7729 0.7770 1.6147 1.6361 1.7668 1.7894 2.0236 2.1132 2.6620 2.8421 2.9817 3.0028 3.1565 3.2165 3.3165 3.3500 3.3563 3.4206 3.4714 3.4839 4.3421 4.3554 4.6374 4.6938 5.1147 5.1315 5.5512 5.5577 6.2812 6.3063 11.4418 11.4442 12.6002 12.6140 13.3976 13.4159 13.6065 13.6291 14.0811 14.1318 k = 0.3333 0.5774 0.1759 ( 3834 PWs) bands (ev): -18.8877 -18.8876 -15.3824 -15.3810 -12.2946 -12.2923 -11.0165 -11.0102 -10.9587 -10.9569 -5.5313 -5.4268 -3.6775 -3.4808 -3.4515 -3.4116 0.1953 0.2647 0.6894 0.7603 0.7689 0.7855 1.5649 1.5784 1.7572 1.7841 2.0046 2.0930 2.6598 2.8400 3.0076 3.0287 3.1662 3.2192 3.3589 3.3672 3.3853 3.4336 3.4858 3.4968 4.3531 4.3658 4.6349 4.6908 5.1376 5.1564 5.5428 5.5489 6.2757 6.3007 11.4446 11.4473 12.5990 12.6134 13.4154 13.4287 13.6377 13.6598 14.0552 14.1038 k = 0.3333 0.5774 0.1919 ( 3837 PWs) bands (ev): -18.8861 -18.8861 -15.3807 -15.3793 -12.2931 -12.2910 -11.0159 -11.0098 -10.9639 -10.9622 -5.5348 -5.4303 -3.6832 -3.4882 -3.4563 -3.4187 0.1924 0.2603 0.6980 0.7559 0.7641 0.7946 1.5126 1.5216 1.7509 1.7785 1.9850 2.0723 2.6577 2.8380 3.0345 3.0550 3.1733 3.2217 3.3795 3.3973 3.4195 3.4482 3.5008 3.5106 4.3672 4.3797 4.6324 4.6878 5.1613 5.1820 5.5338 5.5393 6.2698 6.2947 11.4488 11.4521 12.5983 12.6134 13.4324 13.4409 13.6714 13.6931 14.0294 14.0763 k = 0.3333 0.5774 0.2079 ( 3849 PWs) bands (ev): -18.8845 -18.8845 -15.3790 -15.3776 -12.2915 -12.2895 -11.0153 -11.0094 -10.9693 -10.9677 -5.5385 -5.4339 -3.6892 -3.4958 -3.4613 -3.4261 0.1893 0.2558 0.7069 0.7506 0.7586 0.8041 1.4600 1.4662 1.7463 1.7728 1.9652 2.0515 2.6555 2.8359 3.0622 3.0815 3.1787 3.2241 3.3928 3.4304 3.4510 3.4651 3.5165 3.5254 4.3846 4.3973 4.6299 4.6848 5.1854 5.2079 5.5240 5.5290 6.2636 6.2883 11.4548 11.4585 12.5981 12.6141 13.4478 13.4518 13.7072 13.7288 14.0036 14.0492 k = 0.3333 0.5774 0.2239 ( 3852 PWs) bands (ev): -18.8829 -18.8829 -15.3771 -15.3757 -12.2899 -12.2881 -11.0146 -11.0090 -10.9750 -10.9735 -5.5424 -5.4377 -3.6955 -3.5038 -3.4666 -3.4338 0.1862 0.2512 0.7161 0.7444 0.7522 0.8139 1.4083 1.4127 1.7427 1.7670 1.9452 2.0306 2.6535 2.8339 3.0903 3.1076 3.1829 3.2266 3.4072 3.4566 3.4789 3.4856 3.5327 3.5411 4.4055 4.4187 4.6276 4.6819 5.2098 5.2340 5.5136 5.5179 6.2571 6.2816 11.4626 11.4669 12.5988 12.6157 13.4605 13.4606 13.7448 13.7669 13.9778 14.0227 k = 0.3333 0.5774 0.2399 ( 3846 PWs) bands (ev): -18.8811 -18.8811 -15.3752 -15.3738 -12.2882 -12.2866 -11.0140 -11.0085 -10.9809 -10.9795 -5.5464 -5.4416 -3.7020 -3.5119 -3.4721 -3.4416 0.1830 0.2466 0.7255 0.7372 0.7448 0.8240 1.3583 1.3614 1.7396 1.7612 1.9252 2.0097 2.6516 2.8321 3.1189 3.1328 3.1861 3.2298 3.4225 3.4770 3.5032 3.5084 3.5493 3.5574 4.4297 4.4439 4.6255 4.6792 5.2341 5.2599 5.5026 5.5061 6.2504 6.2747 11.4724 11.4773 12.6002 12.6181 13.4665 13.4698 13.7836 13.8072 13.9520 13.9971 k = 0.3333 0.5774 0.2559 ( 3837 PWs) bands (ev): -18.8794 -18.8794 -15.3733 -15.3718 -12.2864 -12.2850 -11.0134 -11.0081 -10.9869 -10.9856 -5.5504 -5.4457 -3.7087 -3.5202 -3.4777 -3.4496 0.1799 0.2420 0.7289 0.7350 0.7362 0.8342 1.3105 1.3127 1.7368 1.7553 1.9054 1.9892 2.6497 2.8303 3.1476 3.1558 3.1885 3.2348 3.4385 3.4945 3.5239 3.5304 3.5661 3.5737 4.4569 4.4726 4.6237 4.6768 5.2583 5.2856 5.4911 5.4936 6.2434 6.2675 11.4844 11.4900 12.6027 12.6217 13.4686 13.4744 13.8220 13.8495 13.9261 13.9737 k = 0.3333 0.5774 0.2719 ( 3819 PWs) bands (ev): -18.8776 -18.8775 -15.3712 -15.3698 -12.2846 -12.2834 -11.0129 -11.0076 -10.9928 -10.9919 -5.5546 -5.4497 -3.7155 -3.5285 -3.4834 -3.4577 0.1768 0.2375 0.7193 0.7263 0.7445 0.8445 1.2655 1.2670 1.7344 1.7497 1.8859 1.9690 2.6480 2.8288 3.1748 3.1764 3.1903 3.2433 3.4551 3.5110 3.5417 3.5498 3.5832 3.5896 4.4869 4.5044 4.6222 4.6748 5.2820 5.3109 5.4791 5.4804 6.2363 6.2602 11.4987 11.5050 12.6062 12.6264 13.4660 13.4733 13.8552 13.8935 13.9000 13.9570 k = 0.3333 0.5774 0.2879 ( 3825 PWs) bands (ev): -18.8757 -18.8757 -15.3692 -15.3678 -12.2828 -12.2818 -11.0126 -11.0072 -10.9986 -10.9982 -5.5588 -5.4538 -3.7224 -3.5369 -3.4891 -3.4658 0.1737 0.2330 0.7082 0.7149 0.7540 0.8547 1.2236 1.2245 1.7320 1.7440 1.8667 1.9491 2.6463 2.8274 3.1875 3.1914 3.2050 3.2572 3.4720 3.5269 3.5570 3.5664 3.6002 3.6045 4.5189 4.5387 4.6212 4.6732 5.3048 5.3354 5.4666 5.4671 6.2291 6.2528 11.5153 11.5224 12.6109 12.6324 13.4577 13.4657 13.8689 13.8737 13.9391 13.9610 k = 0.3333 0.5774 0.3039 ( 3831 PWs) bands (ev): -18.8739 -18.8739 -15.3672 -15.3658 -12.2810 -12.2801 -11.0132 -11.0067 -11.0045 -11.0037 -5.5630 -5.4580 -3.7294 -3.5453 -3.4948 -3.4738 0.1707 0.2287 0.6956 0.7021 0.7634 0.8649 1.1851 1.1854 1.7297 1.7384 1.8479 1.9298 2.6447 2.8262 3.1918 3.1943 3.2332 3.2763 3.4890 3.5423 3.5701 3.5803 3.6171 3.6186 4.5526 4.5752 4.6207 4.6724 5.3262 5.3591 5.4522 5.4552 6.2218 6.2453 11.5344 11.5423 12.6169 12.6398 13.4431 13.4507 13.8472 13.8570 13.9859 13.9915 k = 0.3333 0.5774 0.3199 ( 3843 PWs) bands (ev): -18.8720 -18.8720 -15.3652 -15.3638 -12.2792 -12.2785 -11.0158 -11.0109 -11.0066 -11.0062 -5.5673 -5.4621 -3.7363 -3.5535 -3.5006 -3.4818 0.1678 0.2245 0.6815 0.6876 0.7725 0.8749 1.1500 1.1501 1.7275 1.7330 1.8296 1.9110 2.6432 2.8251 3.1917 3.1972 3.2609 3.2985 3.5059 3.5571 3.5811 3.5919 3.6320 3.6338 4.5871 4.6131 4.6208 4.6724 5.3454 5.3818 5.4373 5.4444 6.2145 6.2378 11.5559 11.5647 12.6241 12.6486 13.4217 13.4283 13.8203 13.8340 14.0336 14.0337 k = 0.3333 0.5774 0.3359 ( 3846 PWs) bands (ev): -18.8702 -18.8702 -15.3632 -15.3618 -12.2774 -12.2769 -11.0206 -11.0171 -11.0073 -11.0058 -5.5714 -5.4661 -3.7432 -3.5616 -3.5062 -3.4895 0.1650 0.2205 0.6659 0.6716 0.7815 0.8846 1.1183 1.1189 1.7255 1.7277 1.8120 1.8928 2.6419 2.8244 3.1912 3.1978 3.2881 3.3222 3.5226 3.5709 3.5900 3.6018 3.6451 3.6503 4.6211 4.6216 4.6518 4.6743 5.3601 5.4035 5.4219 5.4368 6.2073 6.2303 11.5800 11.5896 12.6327 12.6589 13.3934 13.3983 13.7932 13.8072 14.0794 14.0821 k = 0.3333 0.5774 0.3519 ( 3846 PWs) bands (ev): -18.8684 -18.8684 -15.3612 -15.3598 -12.2756 -12.2753 -11.0261 -11.0233 -11.0071 -11.0054 -5.5755 -5.4700 -3.7499 -3.5695 -3.5117 -3.4971 0.1623 0.2167 0.6489 0.6542 0.7902 0.8941 1.0905 1.0914 1.7227 1.7235 1.7951 1.8755 2.6407 2.8239 3.1901 3.1971 3.3146 3.3461 3.5389 3.5832 3.5969 3.6109 3.6579 3.6663 4.6232 4.6507 4.6814 4.6909 5.3668 5.4060 5.4239 5.4357 6.2001 6.2229 11.6064 11.6171 12.6426 12.6706 13.3585 13.3613 13.7657 13.7788 14.1268 14.1307 k = 0.3333 0.5774 0.3679 ( 3846 PWs) bands (ev): -18.8667 -18.8667 -15.3593 -15.3579 -12.2739 -12.2738 -11.0318 -11.0292 -11.0067 -11.0049 -5.5795 -5.4739 -3.7565 -3.5771 -3.5171 -3.5044 0.1598 0.2131 0.6307 0.6357 0.7986 0.9033 1.0662 1.0675 1.7180 1.7217 1.7790 1.8589 2.6396 2.8237 3.1887 3.1956 3.3403 3.3699 3.5544 3.5933 3.6020 3.6200 3.6706 3.6818 4.6256 4.6653 4.7039 4.7298 5.3637 5.3898 5.4431 5.4431 6.1932 6.2157 11.6354 11.6470 12.6538 12.6838 13.3176 13.3182 13.7381 13.7494 14.1745 14.1792 k = 0.3333 0.5774 0.3839 ( 3834 PWs) bands (ev): -18.8650 -18.8650 -15.3574 -15.3560 -12.2723 -12.2722 -11.0374 -11.0350 -11.0061 -11.0045 -5.5833 -5.4776 -3.7629 -3.5844 -3.5223 -3.5114 0.1574 0.2098 0.6117 0.6164 0.8066 0.9120 1.0453 1.0470 1.7136 1.7200 1.7637 1.8433 2.6387 2.8237 3.1869 3.1936 3.3650 3.3932 3.5691 3.6007 3.6056 3.6297 3.6830 3.6968 4.6288 4.6709 4.7355 4.7680 5.3540 5.3734 5.4558 5.4608 6.1864 6.2088 11.6666 11.6793 12.6662 12.6983 13.2697 13.2715 13.7102 13.7194 14.2219 14.2271 k = 0.3333 0.5774 0.3999 ( 3837 PWs) bands (ev): -18.8634 -18.8634 -15.3556 -15.3542 -12.2709 -12.2706 -11.0428 -11.0406 -11.0056 -11.0041 -5.5870 -5.4811 -3.7690 -3.5914 -3.5273 -3.5181 0.1552 0.2067 0.5922 0.5966 0.8142 0.9204 1.0275 1.0294 1.7094 1.7183 1.7492 1.8285 2.6379 2.8240 3.1847 3.1913 3.3885 3.4158 3.5827 3.6058 3.6080 3.6398 3.6950 3.7110 4.6329 4.6753 4.7680 4.8051 5.3410 5.3569 5.4703 5.4771 6.1799 6.2020 11.7001 11.7139 12.6797 12.7142 13.2170 13.2212 13.6824 13.6890 14.2684 14.2739 k = 0.3333 0.5774 0.4159 ( 3834 PWs) bands (ev): -18.8619 -18.8619 -15.3539 -15.3525 -12.2695 -12.2690 -11.0480 -11.0458 -11.0050 -11.0037 -5.5905 -5.4845 -3.7748 -3.5979 -3.5320 -3.5244 0.1532 0.2038 0.5727 0.5768 0.8213 0.9282 1.0126 1.0147 1.7055 1.7168 1.7357 1.8147 2.6373 2.8243 3.1824 3.1887 3.4110 3.4376 3.5950 3.6092 3.6095 3.6498 3.7065 3.7245 4.6377 4.6798 4.7996 4.8407 5.3265 5.3403 5.4850 5.4919 6.1737 6.1956 11.7356 11.7507 12.6941 12.7313 13.1610 13.1675 13.6546 13.6584 14.3136 14.3193 k = 0.3333 0.5774 0.4319 ( 3834 PWs) bands (ev): -18.8604 -18.8604 -15.3523 -15.3509 -12.2682 -12.2676 -11.0529 -11.0507 -11.0045 -11.0034 -5.5937 -5.4876 -3.7802 -3.6040 -3.5364 -3.5302 0.1513 0.2012 0.5536 0.5574 0.8279 0.9355 1.0000 1.0023 1.7019 1.7154 1.7232 1.8019 2.6367 2.8249 3.1798 3.1861 3.4320 3.4585 3.6059 3.6103 3.6115 3.6591 3.7174 3.7371 4.6434 4.6849 4.8296 4.8745 5.3114 5.3239 5.4991 5.5052 6.1679 6.1896 11.7730 11.7895 12.7092 12.7493 13.1027 13.1117 13.6271 13.6278 14.3568 14.3627 k = 0.3333 0.5774 0.4478 ( 3822 PWs) bands (ev): -18.8591 -18.8591 -15.3508 -15.3494 -12.2671 -12.2663 -11.0574 -11.0553 -11.0040 -11.0031 -5.5968 -5.4905 -3.7853 -3.6097 -3.5405 -3.5356 0.1496 0.1989 0.5352 0.5388 0.8341 0.9422 0.9894 0.9920 1.6987 1.7118 1.7141 1.7903 2.6363 2.8256 3.1773 3.1835 3.4517 3.4785 3.6106 3.6132 3.6152 3.6675 3.7276 3.7487 4.6496 4.6905 4.8577 4.9062 5.2961 5.3079 5.5122 5.5170 6.1625 6.1840 11.8120 11.8300 12.7247 12.7681 13.0430 13.0546 13.5976 13.6002 14.3977 14.4037 k = 0.3333 0.5774 0.4638 ( 3822 PWs) bands (ev): -18.8578 -18.8578 -15.3495 -15.3481 -12.2660 -12.2651 -11.0615 -11.0595 -11.0035 -11.0028 -5.5996 -5.4932 -3.7899 -3.6148 -3.5443 -3.5405 0.1481 0.1968 0.5180 0.5213 0.8396 0.9483 0.9807 0.9834 1.6958 1.7014 1.7129 1.7797 2.6360 2.8264 3.1746 3.1809 3.4698 3.4973 3.6106 3.6144 3.6228 3.6748 3.7370 3.7594 4.6564 4.6965 4.8836 4.9354 5.2810 5.2924 5.5241 5.5272 6.1575 6.1788 11.8522 11.8719 12.7401 12.7874 12.9827 12.9974 13.5681 13.5741 14.4357 14.4419 k = 0.3333 0.5774 0.4798 ( 3840 PWs) bands (ev): -18.8567 -18.8567 -15.3482 -15.3469 -12.2650 -12.2640 -11.0653 -11.0633 -11.0031 -11.0025 -5.6021 -5.4955 -3.7941 -3.6194 -3.5476 -3.5449 0.1468 0.1949 0.5021 0.5052 0.8445 0.9537 0.9735 0.9762 1.6920 1.6931 1.7118 1.7701 2.6357 2.8272 3.1720 3.1783 3.4861 3.5149 3.6103 3.6155 3.6288 3.6809 3.7454 3.7689 4.6634 4.7028 4.9071 4.9620 5.2665 5.2777 5.5347 5.5360 6.1531 6.1742 11.8931 11.9147 12.7547 12.8068 12.9228 12.9414 13.5397 13.5492 14.4705 14.4767 k = 0.3333 0.5774 0.4958 ( 3831 PWs) bands (ev): -18.8558 -18.8558 -15.3472 -15.3458 -12.2641 -12.2630 -11.0686 -11.0666 -11.0027 -11.0023 -5.6043 -5.4976 -3.7978 -3.6234 -3.5506 -3.5488 0.1456 0.1933 0.4879 0.4909 0.8489 0.9583 0.9679 0.9705 1.6839 1.6909 1.7109 1.7618 2.6355 2.8281 3.1696 3.1761 3.5006 3.5313 3.6099 3.6165 3.6330 3.6859 3.7529 3.7773 4.6703 4.7092 4.9280 4.9855 5.2528 5.2641 5.5435 5.5441 6.1491 6.1701 11.9340 11.9579 12.7668 12.8257 12.8641 12.8889 13.5128 13.5260 14.5015 14.5078 k = 0.3333 0.5774 0.5118 ( 3837 PWs) bands (ev): -18.8549 -18.8549 -15.3462 -15.3449 -12.2634 -12.2622 -11.0714 -11.0695 -11.0024 -11.0021 -5.6062 -5.4994 -3.8010 -3.6269 -3.5532 -3.5521 0.1447 0.1920 0.4755 0.4784 0.8526 0.9610 0.9646 0.9658 1.6770 1.6890 1.7101 1.7547 2.6354 2.8289 3.1674 3.1740 3.5131 3.5462 3.6094 3.6175 3.6355 3.6896 3.7592 3.7845 4.6770 4.7153 4.9460 5.0059 5.2403 5.2519 5.5496 5.5520 6.1457 6.1665 11.9741 12.0005 12.7711 12.8080 12.8437 12.8460 13.4881 13.5049 14.5285 14.5349 k = 0.3333 0.5774 0.5278 ( 3825 PWs) bands (ev): -18.8542 -18.8542 -15.3455 -15.3441 -12.2628 -12.2615 -11.0737 -11.0718 -11.0021 -11.0019 -5.6077 -5.5009 -3.8036 -3.6297 -3.5553 -3.5548 0.1439 0.1909 0.4652 0.4680 0.8556 0.9588 0.9623 0.9667 1.6713 1.6875 1.7095 1.7489 2.6353 2.8297 3.1656 3.1723 3.5234 3.5595 3.6089 3.6185 3.6366 3.6924 3.7645 3.7905 4.6831 4.7209 4.9612 5.0229 5.2293 5.2413 5.5545 5.5585 6.1429 6.1636 12.0119 12.0413 12.7543 12.7559 12.8270 12.8601 13.4662 13.4866 14.5511 14.5575 k = 0.3333 0.5774 0.5438 ( 3840 PWs) bands (ev): -18.8537 -18.8537 -15.3449 -15.3435 -12.2623 -12.2609 -11.0756 -11.0737 -11.0019 -11.0018 -5.6090 -5.5021 -3.8056 -3.6320 -3.5569 -3.5569 0.1432 0.1900 0.4570 0.4598 0.8580 0.9561 0.9595 0.9691 1.6668 1.6863 1.7089 1.7442 2.6353 2.8302 3.1640 3.1709 3.5314 3.5710 3.6085 3.6195 3.6363 3.6943 3.7687 3.7952 4.6883 4.7256 4.9732 5.0363 5.2202 5.2326 5.5581 5.5636 6.1407 6.1613 12.0457 12.0784 12.7099 12.7218 12.8279 12.8740 13.4480 13.4714 14.5690 14.5754 k = 0.3333 0.5774 0.5598 ( 3846 PWs) bands (ev): -18.8533 -18.8533 -15.3444 -15.3431 -12.2620 -12.2606 -11.0769 -11.0750 -11.0017 -11.0017 -5.6098 -5.5029 -3.8071 -3.6336 -3.5585 -3.5581 0.1428 0.1894 0.4511 0.4538 0.8597 0.9543 0.9576 0.9710 1.6635 1.6854 1.7085 1.7409 2.6352 2.8307 3.1628 3.1699 3.5372 3.5802 3.6082 3.6205 3.6351 3.6954 3.7717 3.7985 4.6922 4.7292 4.9819 5.0460 5.2133 5.2262 5.5607 5.5672 6.1391 6.1596 12.0730 12.1089 12.6729 12.6915 12.8329 12.8848 13.4341 13.4601 14.5819 14.5883 k = 0.3333 0.5774 0.5758 ( 3846 PWs) bands (ev): -18.8531 -18.8531 -15.3442 -15.3428 -12.2618 -12.2603 -11.0777 -11.0758 -11.0016 -11.0016 -5.6104 -5.5035 -3.8080 -3.6345 -3.5594 -3.5588 0.1425 0.1891 0.4476 0.4502 0.8607 0.9532 0.9565 0.9721 1.6616 1.6848 1.7082 1.7389 2.6352 2.8310 3.1621 3.1692 3.5406 3.5863 3.6080 3.6211 3.6339 3.6960 3.7736 3.8006 4.6947 4.7315 4.9873 5.0519 5.2091 5.2223 5.5622 5.5693 6.1381 6.1586 12.0911 12.1295 12.6484 12.6709 12.8368 12.8916 13.4255 13.4532 14.5897 14.5961 k = 0.3333 0.5774 0.5918 ( 3846 PWs) bands (ev): -18.8530 -18.8530 -15.3441 -15.3427 -12.2617 -12.2602 -11.0780 -11.0761 -11.0016 -11.0016 -5.6106 -5.5036 -3.8083 -3.6349 -3.5597 -3.5591 0.1424 0.1889 0.4464 0.4490 0.8611 0.9528 0.9561 0.9725 1.6609 1.6847 1.7081 1.7383 2.6352 2.8311 3.1619 3.1690 3.5417 3.5885 3.6079 3.6214 3.6333 3.6962 3.7742 3.8013 4.6955 4.7323 4.9890 5.0538 5.2076 5.2209 5.5627 5.5701 6.1378 6.1583 12.0974 12.1368 12.6397 12.6636 12.8383 12.8939 13.4226 13.4508 14.5923 14.5988 Writing output data file BaZnBO3F.save init_run : 1.32s CPU 0.78s WALL ( 1 calls) electrons : 334.50s CPU 231.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.08s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 334.48s CPU 231.81s 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 0.01s WALL ( 1 calls) newd : 0.23s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.42s WALL ( 318 calls) cegterg : 296.22s CPU 209.31s WALL ( 320 calls) Called by sum_band: Called by *egterg: h_psi : 198.78s CPU 121.51s WALL ( 6182 calls) s_psi : 9.28s CPU 6.08s WALL ( 6182 calls) g_psi : 0.32s CPU 0.24s WALL ( 5544 calls) cdiaghg : 92.52s CPU 78.37s WALL ( 5862 calls) cegterg:over : 11.04s CPU 8.17s WALL ( 5544 calls) cegterg:upda : 8.92s CPU 6.91s WALL ( 5544 calls) cegterg:last : 3.80s CPU 3.07s WALL ( 976 calls) cdiaghg:chol : 5.16s CPU 4.50s WALL ( 5862 calls) cdiaghg:inve : 3.40s CPU 3.07s WALL ( 5862 calls) cdiaghg:para : 6.08s CPU 5.31s WALL ( 11724 calls) Called by h_psi: h_psi:vloc : 177.70s CPU 107.20s WALL ( 6182 calls) h_psi:vnl : 20.70s CPU 14.07s WALL ( 6182 calls) add_vuspsi : 11.31s CPU 7.38s WALL ( 6182 calls) General routines calbec : 9.37s CPU 6.67s WALL ( 6182 calls) fft : 0.10s CPU 0.05s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 167.85s CPU 100.35s WALL ( 835896 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.45s CPU 0.89s WALL ( 636 calls) Parallel routines fft_scatter : 61.15s CPU 41.12s WALL ( 835919 calls) PWSCF : 5m53.59s CPU 4m22.04s WALL This run was terminated on: 5:17:47 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=