Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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: ./Ba.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 41 12 1010 699 116 Max 53 42 13 1013 714 119 Sum 1901 1489 457 36417 25329 4205 bravais-lattice index = 14 lattice parameter (alat) = 11.1522 a.u. unit-cell volume = 801.3347 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.152243 celldm(2)= 1.000000 celldm(3)= 0.577733 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.577733 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.730903 ) 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0000000 0.0185185 -0.0000000), wk = 0.0029940 k( 3) = ( 0.0000000 0.0370370 -0.0000000), wk = 0.0029940 k( 4) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0029940 k( 5) = ( 0.0000000 0.0740741 -0.0000000), wk = 0.0029940 k( 6) = ( 0.0000000 0.0925926 -0.0000000), wk = 0.0029940 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0029940 k( 8) = ( 0.0000000 0.1296296 -0.0000000), wk = 0.0029940 k( 9) = ( 0.0000000 0.1481482 -0.0000000), wk = 0.0029940 k( 10) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0029940 k( 11) = ( 0.0000000 0.1851852 -0.0000000), wk = 0.0029940 k( 12) = ( 0.0000000 0.2037037 -0.0000000), wk = 0.0029940 k( 13) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0029940 k( 14) = ( 0.0000000 0.2407407 -0.0000000), wk = 0.0029940 k( 15) = ( 0.0000000 0.2592593 -0.0000000), wk = 0.0029940 k( 16) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0029940 k( 17) = ( 0.0000000 0.2962963 -0.0000000), wk = 0.0029940 k( 18) = ( 0.0000000 0.3148148 -0.0000000), wk = 0.0029940 k( 19) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0029940 k( 20) = ( 0.0000000 0.3518519 -0.0000000), wk = 0.0029940 k( 21) = ( 0.0000000 0.3703704 -0.0000000), wk = 0.0029940 k( 22) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0029940 k( 23) = ( 0.0000000 0.4074074 -0.0000000), wk = 0.0029940 k( 24) = ( 0.0000000 0.4259259 -0.0000000), wk = 0.0029940 k( 25) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0029940 k( 26) = ( 0.0000000 0.4629630 -0.0000000), wk = 0.0029940 k( 27) = ( 0.0000000 0.4814815 -0.0000000), wk = 0.0029940 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029940 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029940 k( 30) = ( 0.0185185 0.5000000 -0.0000000), wk = 0.0029940 k( 31) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0029940 k( 32) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0029940 k( 33) = ( 0.0740741 0.5000000 -0.0000000), wk = 0.0029940 k( 34) = ( 0.0925926 0.5000000 -0.0000000), wk = 0.0029940 k( 35) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0029940 k( 36) = ( 0.1296296 0.5000000 -0.0000000), wk = 0.0029940 k( 37) = ( 0.1481482 0.5000000 -0.0000000), wk = 0.0029940 k( 38) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0029940 k( 39) = ( 0.1851852 0.5000000 -0.0000000), wk = 0.0029940 k( 40) = ( 0.2037037 0.5000000 -0.0000000), wk = 0.0029940 k( 41) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0029940 k( 42) = ( 0.2407407 0.5000000 -0.0000000), wk = 0.0029940 k( 43) = ( 0.2592593 0.5000000 -0.0000000), wk = 0.0029940 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0029940 k( 45) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0029940 k( 46) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0029940 k( 47) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0029940 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0029940 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0029940 k( 50) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0029940 k( 51) = ( 0.4074074 0.5000000 -0.0000000), wk = 0.0029940 k( 52) = ( 0.4259259 0.5000000 -0.0000000), wk = 0.0029940 k( 53) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0029940 k( 54) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0029940 k( 55) = ( 0.4814815 0.5000000 -0.0000000), wk = 0.0029940 k( 56) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029940 k( 57) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029940 k( 58) = ( 0.4868421 0.4868421 -0.0000000), wk = 0.0029940 k( 59) = ( 0.4736842 0.4736842 -0.0000000), wk = 0.0029940 k( 60) = ( 0.4605263 0.4605263 -0.0000000), wk = 0.0029940 k( 61) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0029940 k( 62) = ( 0.4342105 0.4342105 -0.0000000), wk = 0.0029940 k( 63) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0029940 k( 64) = ( 0.4078947 0.4078947 -0.0000000), wk = 0.0029940 k( 65) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0029940 k( 66) = ( 0.3815789 0.3815789 -0.0000000), wk = 0.0029940 k( 67) = ( 0.3684211 0.3684210 -0.0000000), wk = 0.0029940 k( 68) = ( 0.3552632 0.3552632 -0.0000000), wk = 0.0029940 k( 69) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0029940 k( 70) = ( 0.3289474 0.3289474 -0.0000000), wk = 0.0029940 k( 71) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0029940 k( 72) = ( 0.3026316 0.3026316 -0.0000000), wk = 0.0029940 k( 73) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0029940 k( 74) = ( 0.2763158 0.2763158 -0.0000000), wk = 0.0029940 k( 75) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0029940 k( 76) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0029940 k( 77) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0029940 k( 78) = ( 0.2236842 0.2236842 -0.0000000), wk = 0.0029940 k( 79) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0029940 k( 80) = ( 0.1973684 0.1973684 -0.0000000), wk = 0.0029940 k( 81) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0029940 k( 82) = ( 0.1710526 0.1710526 -0.0000000), wk = 0.0029940 k( 83) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0029940 k( 84) = ( 0.1447368 0.1447368 -0.0000000), wk = 0.0029940 k( 85) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0029940 k( 86) = ( 0.1184210 0.1184210 -0.0000000), wk = 0.0029940 k( 87) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0029940 k( 88) = ( 0.0921053 0.0921053 -0.0000000), wk = 0.0029940 k( 89) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0029940 k( 90) = ( 0.0657895 0.0657895 -0.0000000), wk = 0.0029940 k( 91) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0029940 k( 92) = ( 0.0394737 0.0394737 -0.0000000), wk = 0.0029940 k( 93) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0029940 k( 94) = ( 0.0131579 0.0131579 -0.0000000), wk = 0.0029940 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 97) = ( 0.0000000 0.0000000 0.0184139), wk = 0.0029940 k( 98) = ( 0.0000000 0.0000000 0.0368277), wk = 0.0029940 k( 99) = ( 0.0000000 0.0000000 0.0552416), wk = 0.0029940 k( 100) = ( 0.0000000 0.0000000 0.0736554), wk = 0.0029940 k( 101) = ( 0.0000000 0.0000000 0.0920693), wk = 0.0029940 k( 102) = ( 0.0000000 0.0000000 0.1104832), wk = 0.0029940 k( 103) = ( 0.0000000 0.0000000 0.1288970), wk = 0.0029940 k( 104) = ( 0.0000000 0.0000000 0.1473109), wk = 0.0029940 k( 105) = ( 0.0000000 0.0000000 0.1657247), wk = 0.0029940 k( 106) = ( 0.0000000 0.0000000 0.1841386), wk = 0.0029940 k( 107) = ( 0.0000000 0.0000000 0.2025525), wk = 0.0029940 k( 108) = ( 0.0000000 0.0000000 0.2209663), wk = 0.0029940 k( 109) = ( 0.0000000 0.0000000 0.2393802), wk = 0.0029940 k( 110) = ( 0.0000000 0.0000000 0.2577940), wk = 0.0029940 k( 111) = ( 0.0000000 0.0000000 0.2762079), wk = 0.0029940 k( 112) = ( 0.0000000 0.0000000 0.2946218), wk = 0.0029940 k( 113) = ( 0.0000000 0.0000000 0.3130356), wk = 0.0029940 k( 114) = ( 0.0000000 0.0000000 0.3314495), wk = 0.0029940 k( 115) = ( 0.0000000 0.0000000 0.3498633), wk = 0.0029940 k( 116) = ( 0.0000000 0.0000000 0.3682772), wk = 0.0029940 k( 117) = ( 0.0000000 0.0000000 0.3866911), wk = 0.0029940 k( 118) = ( 0.0000000 0.0000000 0.4051049), wk = 0.0029940 k( 119) = ( 0.0000000 0.0000000 0.4235188), wk = 0.0029940 k( 120) = ( 0.0000000 0.0000000 0.4419326), wk = 0.0029940 k( 121) = ( 0.0000000 0.0000000 0.4603465), wk = 0.0029940 k( 122) = ( 0.0000000 0.0000000 0.4787603), wk = 0.0029940 k( 123) = ( 0.0000000 0.0000000 0.4971742), wk = 0.0029940 k( 124) = ( 0.0000000 0.0000000 0.5155881), wk = 0.0029940 k( 125) = ( 0.0000000 0.0000000 0.5340019), wk = 0.0029940 k( 126) = ( 0.0000000 0.0000000 0.5524158), wk = 0.0029940 k( 127) = ( 0.0000000 0.0000000 0.5708296), wk = 0.0029940 k( 128) = ( 0.0000000 0.0000000 0.5892435), wk = 0.0029940 k( 129) = ( 0.0000000 0.0000000 0.6076574), wk = 0.0029940 k( 130) = ( 0.0000000 0.0000000 0.6260712), wk = 0.0029940 k( 131) = ( 0.0000000 0.0000000 0.6444851), wk = 0.0029940 k( 132) = ( 0.0000000 0.0000000 0.6628989), wk = 0.0029940 k( 133) = ( 0.0000000 0.0000000 0.6813128), wk = 0.0029940 k( 134) = ( 0.0000000 0.0000000 0.6997267), wk = 0.0029940 k( 135) = ( 0.0000000 0.0000000 0.7181405), wk = 0.0029940 k( 136) = ( 0.0000000 0.0000000 0.7365544), wk = 0.0029940 k( 137) = ( 0.0000000 0.0000000 0.7549683), wk = 0.0029940 k( 138) = ( 0.0000000 0.0000000 0.7733821), wk = 0.0029940 k( 139) = ( 0.0000000 0.0000000 0.7917960), wk = 0.0029940 k( 140) = ( 0.0000000 0.0000000 0.8102098), wk = 0.0029940 k( 141) = ( 0.0000000 0.0000000 0.8286237), wk = 0.0029940 k( 142) = ( 0.0000000 0.0000000 0.8470376), wk = 0.0029940 k( 143) = ( 0.0000000 0.0000000 0.8654514), wk = 0.0029940 k( 144) = ( 0.0000000 0.0000000 0.8654514), wk = 0.0029940 k( 145) = ( 0.0000000 0.0185185 0.8654514), wk = 0.0029940 k( 146) = ( 0.0000000 0.0370370 0.8654514), wk = 0.0029940 k( 147) = ( 0.0000000 0.0555556 0.8654514), wk = 0.0029940 k( 148) = ( 0.0000000 0.0740741 0.8654514), wk = 0.0029940 k( 149) = ( 0.0000000 0.0925926 0.8654514), wk = 0.0029940 k( 150) = ( 0.0000000 0.1111111 0.8654514), wk = 0.0029940 k( 151) = ( 0.0000000 0.1296296 0.8654514), wk = 0.0029940 k( 152) = ( 0.0000000 0.1481482 0.8654514), wk = 0.0029940 k( 153) = ( 0.0000000 0.1666667 0.8654514), wk = 0.0029940 k( 154) = ( 0.0000000 0.1851852 0.8654514), wk = 0.0029940 k( 155) = ( 0.0000000 0.2037037 0.8654514), wk = 0.0029940 k( 156) = ( 0.0000000 0.2222222 0.8654514), wk = 0.0029940 k( 157) = ( 0.0000000 0.2407407 0.8654514), wk = 0.0029940 k( 158) = ( 0.0000000 0.2592593 0.8654514), wk = 0.0029940 k( 159) = ( 0.0000000 0.2777778 0.8654514), wk = 0.0029940 k( 160) = ( 0.0000000 0.2962963 0.8654514), wk = 0.0029940 k( 161) = ( 0.0000000 0.3148148 0.8654514), wk = 0.0029940 k( 162) = ( 0.0000000 0.3333333 0.8654514), wk = 0.0029940 k( 163) = ( 0.0000000 0.3518519 0.8654514), wk = 0.0029940 k( 164) = ( 0.0000000 0.3703704 0.8654514), wk = 0.0029940 k( 165) = ( 0.0000000 0.3888889 0.8654514), wk = 0.0029940 k( 166) = ( 0.0000000 0.4074074 0.8654514), wk = 0.0029940 k( 167) = ( 0.0000000 0.4259259 0.8654514), wk = 0.0029940 k( 168) = ( 0.0000000 0.4444444 0.8654514), wk = 0.0029940 k( 169) = ( 0.0000000 0.4629630 0.8654514), wk = 0.0029940 k( 170) = ( 0.0000000 0.4814815 0.8654514), wk = 0.0029940 k( 171) = ( 0.0000000 0.5000000 0.8654514), wk = 0.0029940 k( 172) = ( 0.0000000 0.5000000 0.8654514), wk = 0.0029940 k( 173) = ( 0.0185185 0.5000000 0.8654514), wk = 0.0029940 k( 174) = ( 0.0370370 0.5000000 0.8654514), wk = 0.0029940 k( 175) = ( 0.0555556 0.5000000 0.8654514), wk = 0.0029940 k( 176) = ( 0.0740741 0.5000000 0.8654514), wk = 0.0029940 k( 177) = ( 0.0925926 0.5000000 0.8654514), wk = 0.0029940 k( 178) = ( 0.1111111 0.5000000 0.8654514), wk = 0.0029940 k( 179) = ( 0.1296296 0.5000000 0.8654514), wk = 0.0029940 k( 180) = ( 0.1481482 0.5000000 0.8654514), wk = 0.0029940 k( 181) = ( 0.1666667 0.5000000 0.8654514), wk = 0.0029940 k( 182) = ( 0.1851852 0.5000000 0.8654514), wk = 0.0029940 k( 183) = ( 0.2037037 0.5000000 0.8654514), wk = 0.0029940 k( 184) = ( 0.2222222 0.5000000 0.8654514), wk = 0.0029940 k( 185) = ( 0.2407407 0.5000000 0.8654514), wk = 0.0029940 k( 186) = ( 0.2592593 0.5000000 0.8654514), wk = 0.0029940 k( 187) = ( 0.2777778 0.5000000 0.8654514), wk = 0.0029940 k( 188) = ( 0.2962963 0.5000000 0.8654514), wk = 0.0029940 k( 189) = ( 0.3148148 0.5000000 0.8654514), wk = 0.0029940 k( 190) = ( 0.3333333 0.5000000 0.8654514), wk = 0.0029940 k( 191) = ( 0.3518519 0.5000000 0.8654514), wk = 0.0029940 k( 192) = ( 0.3703704 0.5000000 0.8654514), wk = 0.0029940 k( 193) = ( 0.3888889 0.5000000 0.8654514), wk = 0.0029940 k( 194) = ( 0.4074074 0.5000000 0.8654514), wk = 0.0029940 k( 195) = ( 0.4259259 0.5000000 0.8654514), wk = 0.0029940 k( 196) = ( 0.4444444 0.5000000 0.8654514), wk = 0.0029940 k( 197) = ( 0.4629630 0.5000000 0.8654514), wk = 0.0029940 k( 198) = ( 0.4814815 0.5000000 0.8654514), wk = 0.0029940 k( 199) = ( 0.5000000 0.5000000 0.8654514), wk = 0.0029940 k( 200) = ( 0.5000000 0.5000000 0.8654514), wk = 0.0029940 k( 201) = ( 0.4868421 0.4868421 0.8654514), wk = 0.0029940 k( 202) = ( 0.4736842 0.4736842 0.8654514), wk = 0.0029940 k( 203) = ( 0.4605263 0.4605263 0.8654514), wk = 0.0029940 k( 204) = ( 0.4473684 0.4473684 0.8654514), wk = 0.0029940 k( 205) = ( 0.4342105 0.4342105 0.8654514), wk = 0.0029940 k( 206) = ( 0.4210526 0.4210526 0.8654514), wk = 0.0029940 k( 207) = ( 0.4078947 0.4078947 0.8654514), wk = 0.0029940 k( 208) = ( 0.3947368 0.3947368 0.8654514), wk = 0.0029940 k( 209) = ( 0.3815789 0.3815789 0.8654514), wk = 0.0029940 k( 210) = ( 0.3684211 0.3684210 0.8654514), wk = 0.0029940 k( 211) = ( 0.3552632 0.3552632 0.8654514), wk = 0.0029940 k( 212) = ( 0.3421053 0.3421053 0.8654514), wk = 0.0029940 k( 213) = ( 0.3289474 0.3289474 0.8654514), wk = 0.0029940 k( 214) = ( 0.3157895 0.3157895 0.8654514), wk = 0.0029940 k( 215) = ( 0.3026316 0.3026316 0.8654514), wk = 0.0029940 k( 216) = ( 0.2894737 0.2894737 0.8654514), wk = 0.0029940 k( 217) = ( 0.2763158 0.2763158 0.8654514), wk = 0.0029940 k( 218) = ( 0.2631579 0.2631579 0.8654514), wk = 0.0029940 k( 219) = ( 0.2500000 0.2500000 0.8654514), wk = 0.0029940 k( 220) = ( 0.2368421 0.2368421 0.8654514), wk = 0.0029940 k( 221) = ( 0.2236842 0.2236842 0.8654514), wk = 0.0029940 k( 222) = ( 0.2105263 0.2105263 0.8654514), wk = 0.0029940 k( 223) = ( 0.1973684 0.1973684 0.8654514), wk = 0.0029940 k( 224) = ( 0.1842105 0.1842105 0.8654514), wk = 0.0029940 k( 225) = ( 0.1710526 0.1710526 0.8654514), wk = 0.0029940 k( 226) = ( 0.1578947 0.1578947 0.8654514), wk = 0.0029940 k( 227) = ( 0.1447368 0.1447368 0.8654514), wk = 0.0029940 k( 228) = ( 0.1315790 0.1315790 0.8654514), wk = 0.0029940 k( 229) = ( 0.1184210 0.1184210 0.8654514), wk = 0.0029940 k( 230) = ( 0.1052632 0.1052632 0.8654514), wk = 0.0029940 k( 231) = ( 0.0921053 0.0921053 0.8654514), wk = 0.0029940 k( 232) = ( 0.0789474 0.0789474 0.8654514), wk = 0.0029940 k( 233) = ( 0.0657895 0.0657895 0.8654514), wk = 0.0029940 k( 234) = ( 0.0526316 0.0526316 0.8654514), wk = 0.0029940 k( 235) = ( 0.0394737 0.0394737 0.8654514), wk = 0.0029940 k( 236) = ( 0.0263158 0.0263158 0.8654514), wk = 0.0029940 k( 237) = ( 0.0131579 0.0131579 0.8654514), wk = 0.0029940 k( 238) = ( 0.0000000 0.0000000 0.8654514), wk = 0.0029940 k( 239) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029940 k( 240) = ( 0.0000000 0.5000000 0.0184139), wk = 0.0029940 k( 241) = ( 0.0000000 0.5000000 0.0368277), wk = 0.0029940 k( 242) = ( 0.0000000 0.5000000 0.0552416), wk = 0.0029940 k( 243) = ( 0.0000000 0.5000000 0.0736554), wk = 0.0029940 k( 244) = ( 0.0000000 0.5000000 0.0920693), wk = 0.0029940 k( 245) = ( 0.0000000 0.5000000 0.1104832), wk = 0.0029940 k( 246) = ( 0.0000000 0.5000000 0.1288970), wk = 0.0029940 k( 247) = ( 0.0000000 0.5000000 0.1473109), wk = 0.0029940 k( 248) = ( 0.0000000 0.5000000 0.1657247), wk = 0.0029940 k( 249) = ( 0.0000000 0.5000000 0.1841386), wk = 0.0029940 k( 250) = ( 0.0000000 0.5000000 0.2025525), wk = 0.0029940 k( 251) = ( 0.0000000 0.5000000 0.2209663), wk = 0.0029940 k( 252) = ( 0.0000000 0.5000000 0.2393802), wk = 0.0029940 k( 253) = ( 0.0000000 0.5000000 0.2577940), wk = 0.0029940 k( 254) = ( 0.0000000 0.5000000 0.2762079), wk = 0.0029940 k( 255) = ( 0.0000000 0.5000000 0.2946218), wk = 0.0029940 k( 256) = ( 0.0000000 0.5000000 0.3130356), wk = 0.0029940 k( 257) = ( 0.0000000 0.5000000 0.3314495), wk = 0.0029940 k( 258) = ( 0.0000000 0.5000000 0.3498633), wk = 0.0029940 k( 259) = ( 0.0000000 0.5000000 0.3682772), wk = 0.0029940 k( 260) = ( 0.0000000 0.5000000 0.3866911), wk = 0.0029940 k( 261) = ( 0.0000000 0.5000000 0.4051049), wk = 0.0029940 k( 262) = ( 0.0000000 0.5000000 0.4235188), wk = 0.0029940 k( 263) = ( 0.0000000 0.5000000 0.4419326), wk = 0.0029940 k( 264) = ( 0.0000000 0.5000000 0.4603465), wk = 0.0029940 k( 265) = ( 0.0000000 0.5000000 0.4787603), wk = 0.0029940 k( 266) = ( 0.0000000 0.5000000 0.4971742), wk = 0.0029940 k( 267) = ( 0.0000000 0.5000000 0.5155881), wk = 0.0029940 k( 268) = ( 0.0000000 0.5000000 0.5340019), wk = 0.0029940 k( 269) = ( 0.0000000 0.5000000 0.5524158), wk = 0.0029940 k( 270) = ( 0.0000000 0.5000000 0.5708296), wk = 0.0029940 k( 271) = ( 0.0000000 0.5000000 0.5892435), wk = 0.0029940 k( 272) = ( 0.0000000 0.5000000 0.6076574), wk = 0.0029940 k( 273) = ( 0.0000000 0.5000000 0.6260712), wk = 0.0029940 k( 274) = ( 0.0000000 0.5000000 0.6444851), wk = 0.0029940 k( 275) = ( 0.0000000 0.5000000 0.6628989), wk = 0.0029940 k( 276) = ( 0.0000000 0.5000000 0.6813128), wk = 0.0029940 k( 277) = ( 0.0000000 0.5000000 0.6997267), wk = 0.0029940 k( 278) = ( 0.0000000 0.5000000 0.7181405), wk = 0.0029940 k( 279) = ( 0.0000000 0.5000000 0.7365544), wk = 0.0029940 k( 280) = ( 0.0000000 0.5000000 0.7549683), wk = 0.0029940 k( 281) = ( 0.0000000 0.5000000 0.7733821), wk = 0.0029940 k( 282) = ( 0.0000000 0.5000000 0.7917960), wk = 0.0029940 k( 283) = ( 0.0000000 0.5000000 0.8102098), wk = 0.0029940 k( 284) = ( 0.0000000 0.5000000 0.8286237), wk = 0.0029940 k( 285) = ( 0.0000000 0.5000000 0.8470376), wk = 0.0029940 k( 286) = ( 0.0000000 0.5000000 0.8654514), wk = 0.0029940 k( 287) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029940 k( 288) = ( 0.5000000 0.5000000 0.0184139), wk = 0.0029940 k( 289) = ( 0.5000000 0.5000000 0.0368277), wk = 0.0029940 k( 290) = ( 0.5000000 0.5000000 0.0552416), wk = 0.0029940 k( 291) = ( 0.5000000 0.5000000 0.0736554), wk = 0.0029940 k( 292) = ( 0.5000000 0.5000000 0.0920693), wk = 0.0029940 k( 293) = ( 0.5000000 0.5000000 0.1104832), wk = 0.0029940 k( 294) = ( 0.5000000 0.5000000 0.1288970), wk = 0.0029940 k( 295) = ( 0.5000000 0.5000000 0.1473109), wk = 0.0029940 k( 296) = ( 0.5000000 0.5000000 0.1657247), wk = 0.0029940 k( 297) = ( 0.5000000 0.5000000 0.1841386), wk = 0.0029940 k( 298) = ( 0.5000000 0.5000000 0.2025525), wk = 0.0029940 k( 299) = ( 0.5000000 0.5000000 0.2209663), wk = 0.0029940 k( 300) = ( 0.5000000 0.5000000 0.2393802), wk = 0.0029940 k( 301) = ( 0.5000000 0.5000000 0.2577940), wk = 0.0029940 k( 302) = ( 0.5000000 0.5000000 0.2762079), wk = 0.0029940 k( 303) = ( 0.5000000 0.5000000 0.2946218), wk = 0.0029940 k( 304) = ( 0.5000000 0.5000000 0.3130356), wk = 0.0029940 k( 305) = ( 0.5000000 0.5000000 0.3314495), wk = 0.0029940 k( 306) = ( 0.5000000 0.5000000 0.3498633), wk = 0.0029940 k( 307) = ( 0.5000000 0.5000000 0.3682772), wk = 0.0029940 k( 308) = ( 0.5000000 0.5000000 0.3866911), wk = 0.0029940 k( 309) = ( 0.5000000 0.5000000 0.4051049), wk = 0.0029940 k( 310) = ( 0.5000000 0.5000000 0.4235188), wk = 0.0029940 k( 311) = ( 0.5000000 0.5000000 0.4419326), wk = 0.0029940 k( 312) = ( 0.5000000 0.5000000 0.4603465), wk = 0.0029940 k( 313) = ( 0.5000000 0.5000000 0.4787603), wk = 0.0029940 k( 314) = ( 0.5000000 0.5000000 0.4971742), wk = 0.0029940 k( 315) = ( 0.5000000 0.5000000 0.5155881), wk = 0.0029940 k( 316) = ( 0.5000000 0.5000000 0.5340019), wk = 0.0029940 k( 317) = ( 0.5000000 0.5000000 0.5524158), wk = 0.0029940 k( 318) = ( 0.5000000 0.5000000 0.5708296), wk = 0.0029940 k( 319) = ( 0.5000000 0.5000000 0.5892435), wk = 0.0029940 k( 320) = ( 0.5000000 0.5000000 0.6076574), wk = 0.0029940 k( 321) = ( 0.5000000 0.5000000 0.6260712), wk = 0.0029940 k( 322) = ( 0.5000000 0.5000000 0.6444851), wk = 0.0029940 k( 323) = ( 0.5000000 0.5000000 0.6628989), wk = 0.0029940 k( 324) = ( 0.5000000 0.5000000 0.6813128), wk = 0.0029940 k( 325) = ( 0.5000000 0.5000000 0.6997267), wk = 0.0029940 k( 326) = ( 0.5000000 0.5000000 0.7181405), wk = 0.0029940 k( 327) = ( 0.5000000 0.5000000 0.7365544), wk = 0.0029940 k( 328) = ( 0.5000000 0.5000000 0.7549683), wk = 0.0029940 k( 329) = ( 0.5000000 0.5000000 0.7733821), wk = 0.0029940 k( 330) = ( 0.5000000 0.5000000 0.7917960), wk = 0.0029940 k( 331) = ( 0.5000000 0.5000000 0.8102098), wk = 0.0029940 k( 332) = ( 0.5000000 0.5000000 0.8286237), wk = 0.0029940 k( 333) = ( 0.5000000 0.5000000 0.8470376), wk = 0.0029940 k( 334) = ( 0.5000000 0.5000000 0.8654514), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0000000 0.0185185 0.0000000), wk = 0.0029940 k( 3) = ( 0.0000000 0.0370370 0.0000000), wk = 0.0029940 k( 4) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0029940 k( 5) = ( 0.0000000 0.0740741 0.0000000), wk = 0.0029940 k( 6) = ( 0.0000000 0.0925926 0.0000000), wk = 0.0029940 k( 7) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0029940 k( 8) = ( 0.0000000 0.1296296 -0.0000000), wk = 0.0029940 k( 9) = ( 0.0000000 0.1481482 -0.0000000), wk = 0.0029940 k( 10) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0029940 k( 11) = ( 0.0000000 0.1851852 0.0000000), wk = 0.0029940 k( 12) = ( 0.0000000 0.2037037 0.0000000), wk = 0.0029940 k( 13) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0029940 k( 14) = ( 0.0000000 0.2407407 0.0000000), wk = 0.0029940 k( 15) = ( 0.0000000 0.2592593 -0.0000000), wk = 0.0029940 k( 16) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0029940 k( 17) = ( 0.0000000 0.2962963 -0.0000000), wk = 0.0029940 k( 18) = ( 0.0000000 0.3148148 0.0000000), wk = 0.0029940 k( 19) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0029940 k( 20) = ( 0.0000000 0.3518519 0.0000000), wk = 0.0029940 k( 21) = ( 0.0000000 0.3703704 0.0000000), wk = 0.0029940 k( 22) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0029940 k( 23) = ( 0.0000000 0.4074074 0.0000000), wk = 0.0029940 k( 24) = ( 0.0000000 0.4259259 0.0000000), wk = 0.0029940 k( 25) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0029940 k( 26) = ( 0.0000000 0.4629630 0.0000000), wk = 0.0029940 k( 27) = ( 0.0000000 0.4814815 0.0000000), wk = 0.0029940 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029940 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029940 k( 30) = ( 0.0185185 0.5000000 -0.0000000), wk = 0.0029940 k( 31) = ( 0.0370370 0.5000000 0.0000000), wk = 0.0029940 k( 32) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0029940 k( 33) = ( 0.0740741 0.5000000 -0.0000000), wk = 0.0029940 k( 34) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0029940 k( 35) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0029940 k( 36) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0029940 k( 37) = ( 0.1481482 0.5000000 -0.0000000), wk = 0.0029940 k( 38) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0029940 k( 39) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0029940 k( 40) = ( 0.2037037 0.5000000 -0.0000000), wk = 0.0029940 k( 41) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0029940 k( 42) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0029940 k( 43) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0029940 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0029940 k( 45) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0029940 k( 46) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0029940 k( 47) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0029940 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0029940 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0029940 k( 50) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0029940 k( 51) = ( 0.4074074 0.5000000 -0.0000000), wk = 0.0029940 k( 52) = ( 0.4259259 0.5000000 -0.0000000), wk = 0.0029940 k( 53) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0029940 k( 54) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0029940 k( 55) = ( 0.4814815 0.5000000 -0.0000000), wk = 0.0029940 k( 56) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029940 k( 57) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029940 k( 58) = ( 0.4868421 0.4868421 0.0000000), wk = 0.0029940 k( 59) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0029940 k( 60) = ( 0.4605263 0.4605263 -0.0000000), wk = 0.0029940 k( 61) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0029940 k( 62) = ( 0.4342105 0.4342105 -0.0000000), wk = 0.0029940 k( 63) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0029940 k( 64) = ( 0.4078947 0.4078947 -0.0000000), wk = 0.0029940 k( 65) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0029940 k( 66) = ( 0.3815789 0.3815789 -0.0000000), wk = 0.0029940 k( 67) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0029940 k( 68) = ( 0.3552632 0.3552632 -0.0000000), wk = 0.0029940 k( 69) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0029940 k( 70) = ( 0.3289474 0.3289474 0.0000000), wk = 0.0029940 k( 71) = ( 0.3157895 0.3157895 0.0000000), wk = 0.0029940 k( 72) = ( 0.3026316 0.3026316 -0.0000000), wk = 0.0029940 k( 73) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0029940 k( 74) = ( 0.2763158 0.2763158 -0.0000000), wk = 0.0029940 k( 75) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0029940 k( 76) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0029940 k( 77) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0029940 k( 78) = ( 0.2236842 0.2236842 -0.0000000), wk = 0.0029940 k( 79) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0029940 k( 80) = ( 0.1973684 0.1973684 -0.0000000), wk = 0.0029940 k( 81) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0029940 k( 82) = ( 0.1710526 0.1710526 -0.0000000), wk = 0.0029940 k( 83) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0029940 k( 84) = ( 0.1447368 0.1447368 -0.0000000), wk = 0.0029940 k( 85) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0029940 k( 86) = ( 0.1184210 0.1184210 -0.0000000), wk = 0.0029940 k( 87) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0029940 k( 88) = ( 0.0921053 0.0921053 -0.0000000), wk = 0.0029940 k( 89) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0029940 k( 90) = ( 0.0657895 0.0657895 0.0000000), wk = 0.0029940 k( 91) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0029940 k( 92) = ( 0.0394737 0.0394737 -0.0000000), wk = 0.0029940 k( 93) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0029940 k( 94) = ( 0.0131579 0.0131579 -0.0000000), wk = 0.0029940 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 97) = ( 0.0000000 0.0000000 0.0106383), wk = 0.0029940 k( 98) = ( 0.0000000 0.0000000 0.0212766), wk = 0.0029940 k( 99) = ( 0.0000000 0.0000000 0.0319149), wk = 0.0029940 k( 100) = ( 0.0000000 0.0000000 0.0425532), wk = 0.0029940 k( 101) = ( 0.0000000 0.0000000 0.0531915), wk = 0.0029940 k( 102) = ( 0.0000000 0.0000000 0.0638298), wk = 0.0029940 k( 103) = ( 0.0000000 0.0000000 0.0744681), wk = 0.0029940 k( 104) = ( 0.0000000 0.0000000 0.0851064), wk = 0.0029940 k( 105) = ( 0.0000000 0.0000000 0.0957447), wk = 0.0029940 k( 106) = ( 0.0000000 0.0000000 0.1063830), wk = 0.0029940 k( 107) = ( 0.0000000 0.0000000 0.1170213), wk = 0.0029940 k( 108) = ( 0.0000000 0.0000000 0.1276596), wk = 0.0029940 k( 109) = ( 0.0000000 0.0000000 0.1382979), wk = 0.0029940 k( 110) = ( 0.0000000 0.0000000 0.1489362), wk = 0.0029940 k( 111) = ( 0.0000000 0.0000000 0.1595745), wk = 0.0029940 k( 112) = ( 0.0000000 0.0000000 0.1702128), wk = 0.0029940 k( 113) = ( 0.0000000 0.0000000 0.1808511), wk = 0.0029940 k( 114) = ( 0.0000000 0.0000000 0.1914894), wk = 0.0029940 k( 115) = ( 0.0000000 0.0000000 0.2021277), wk = 0.0029940 k( 116) = ( 0.0000000 0.0000000 0.2127660), wk = 0.0029940 k( 117) = ( 0.0000000 0.0000000 0.2234043), wk = 0.0029940 k( 118) = ( 0.0000000 0.0000000 0.2340425), wk = 0.0029940 k( 119) = ( 0.0000000 0.0000000 0.2446808), wk = 0.0029940 k( 120) = ( 0.0000000 0.0000000 0.2553191), wk = 0.0029940 k( 121) = ( 0.0000000 0.0000000 0.2659574), wk = 0.0029940 k( 122) = ( 0.0000000 0.0000000 0.2765957), wk = 0.0029940 k( 123) = ( 0.0000000 0.0000000 0.2872340), wk = 0.0029940 k( 124) = ( 0.0000000 0.0000000 0.2978723), wk = 0.0029940 k( 125) = ( 0.0000000 0.0000000 0.3085106), wk = 0.0029940 k( 126) = ( 0.0000000 0.0000000 0.3191489), wk = 0.0029940 k( 127) = ( 0.0000000 0.0000000 0.3297872), wk = 0.0029940 k( 128) = ( 0.0000000 0.0000000 0.3404255), wk = 0.0029940 k( 129) = ( 0.0000000 0.0000000 0.3510638), wk = 0.0029940 k( 130) = ( 0.0000000 0.0000000 0.3617021), wk = 0.0029940 k( 131) = ( 0.0000000 0.0000000 0.3723404), wk = 0.0029940 k( 132) = ( 0.0000000 0.0000000 0.3829787), wk = 0.0029940 k( 133) = ( 0.0000000 0.0000000 0.3936170), wk = 0.0029940 k( 134) = ( 0.0000000 0.0000000 0.4042553), wk = 0.0029940 k( 135) = ( 0.0000000 0.0000000 0.4148936), wk = 0.0029940 k( 136) = ( 0.0000000 0.0000000 0.4255319), wk = 0.0029940 k( 137) = ( 0.0000000 0.0000000 0.4361702), wk = 0.0029940 k( 138) = ( 0.0000000 0.0000000 0.4468085), wk = 0.0029940 k( 139) = ( 0.0000000 0.0000000 0.4574468), wk = 0.0029940 k( 140) = ( 0.0000000 0.0000000 0.4680851), wk = 0.0029940 k( 141) = ( 0.0000000 0.0000000 0.4787234), wk = 0.0029940 k( 142) = ( 0.0000000 0.0000000 0.4893617), wk = 0.0029940 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 145) = ( 0.0000000 0.0185185 0.5000000), wk = 0.0029940 k( 146) = ( 0.0000000 0.0370370 0.5000000), wk = 0.0029940 k( 147) = ( 0.0000000 0.0555556 0.5000000), wk = 0.0029940 k( 148) = ( 0.0000000 0.0740741 0.5000000), wk = 0.0029940 k( 149) = ( 0.0000000 0.0925926 0.5000000), wk = 0.0029940 k( 150) = ( 0.0000000 0.1111111 0.5000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.1296296 0.5000000), wk = 0.0029940 k( 152) = ( 0.0000000 0.1481482 0.5000000), wk = 0.0029940 k( 153) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0029940 k( 154) = ( 0.0000000 0.1851852 0.5000000), wk = 0.0029940 k( 155) = ( 0.0000000 0.2037037 0.5000000), wk = 0.0029940 k( 156) = ( 0.0000000 0.2222222 0.5000000), wk = 0.0029940 k( 157) = ( 0.0000000 0.2407407 0.5000000), wk = 0.0029940 k( 158) = ( 0.0000000 0.2592593 0.5000000), wk = 0.0029940 k( 159) = ( 0.0000000 0.2777778 0.5000000), wk = 0.0029940 k( 160) = ( 0.0000000 0.2962963 0.5000000), wk = 0.0029940 k( 161) = ( 0.0000000 0.3148148 0.5000000), wk = 0.0029940 k( 162) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0029940 k( 163) = ( 0.0000000 0.3518519 0.5000000), wk = 0.0029940 k( 164) = ( 0.0000000 0.3703704 0.5000000), wk = 0.0029940 k( 165) = ( 0.0000000 0.3888889 0.5000000), wk = 0.0029940 k( 166) = ( 0.0000000 0.4074074 0.5000000), wk = 0.0029940 k( 167) = ( 0.0000000 0.4259259 0.5000000), wk = 0.0029940 k( 168) = ( 0.0000000 0.4444444 0.5000000), wk = 0.0029940 k( 169) = ( 0.0000000 0.4629630 0.5000000), wk = 0.0029940 k( 170) = ( 0.0000000 0.4814815 0.5000000), wk = 0.0029940 k( 171) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029940 k( 172) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029940 k( 173) = ( 0.0185185 0.5000000 0.5000000), wk = 0.0029940 k( 174) = ( 0.0370370 0.5000000 0.5000000), wk = 0.0029940 k( 175) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0029940 k( 176) = ( 0.0740741 0.5000000 0.5000000), wk = 0.0029940 k( 177) = ( 0.0925926 0.5000000 0.5000000), wk = 0.0029940 k( 178) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0029940 k( 179) = ( 0.1296296 0.5000000 0.5000000), wk = 0.0029940 k( 180) = ( 0.1481482 0.5000000 0.5000000), wk = 0.0029940 k( 181) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0029940 k( 182) = ( 0.1851852 0.5000000 0.5000000), wk = 0.0029940 k( 183) = ( 0.2037037 0.5000000 0.5000000), wk = 0.0029940 k( 184) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0029940 k( 185) = ( 0.2407407 0.5000000 0.5000000), wk = 0.0029940 k( 186) = ( 0.2592593 0.5000000 0.5000000), wk = 0.0029940 k( 187) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0029940 k( 188) = ( 0.2962963 0.5000000 0.5000000), wk = 0.0029940 k( 189) = ( 0.3148148 0.5000000 0.5000000), wk = 0.0029940 k( 190) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0029940 k( 191) = ( 0.3518519 0.5000000 0.5000000), wk = 0.0029940 k( 192) = ( 0.3703704 0.5000000 0.5000000), wk = 0.0029940 k( 193) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0029940 k( 194) = ( 0.4074074 0.5000000 0.5000000), wk = 0.0029940 k( 195) = ( 0.4259259 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.4629630 0.5000000 0.5000000), wk = 0.0029940 k( 198) = ( 0.4814815 0.5000000 0.5000000), wk = 0.0029940 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 201) = ( 0.4868421 0.4868421 0.5000000), wk = 0.0029940 k( 202) = ( 0.4736842 0.4736842 0.5000000), wk = 0.0029940 k( 203) = ( 0.4605263 0.4605263 0.5000000), wk = 0.0029940 k( 204) = ( 0.4473684 0.4473684 0.5000000), wk = 0.0029940 k( 205) = ( 0.4342105 0.4342105 0.5000000), wk = 0.0029940 k( 206) = ( 0.4210526 0.4210526 0.5000000), wk = 0.0029940 k( 207) = ( 0.4078947 0.4078947 0.5000000), wk = 0.0029940 k( 208) = ( 0.3947368 0.3947368 0.5000000), wk = 0.0029940 k( 209) = ( 0.3815789 0.3815789 0.5000000), wk = 0.0029940 k( 210) = ( 0.3684211 0.3684211 0.5000000), wk = 0.0029940 k( 211) = ( 0.3552632 0.3552632 0.5000000), wk = 0.0029940 k( 212) = ( 0.3421053 0.3421053 0.5000000), wk = 0.0029940 k( 213) = ( 0.3289474 0.3289474 0.5000000), wk = 0.0029940 k( 214) = ( 0.3157895 0.3157895 0.5000000), wk = 0.0029940 k( 215) = ( 0.3026316 0.3026316 0.5000000), wk = 0.0029940 k( 216) = ( 0.2894737 0.2894737 0.5000000), wk = 0.0029940 k( 217) = ( 0.2763158 0.2763158 0.5000000), wk = 0.0029940 k( 218) = ( 0.2631579 0.2631579 0.5000000), wk = 0.0029940 k( 219) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029940 k( 220) = ( 0.2368421 0.2368421 0.5000000), wk = 0.0029940 k( 221) = ( 0.2236842 0.2236842 0.5000000), wk = 0.0029940 k( 222) = ( 0.2105263 0.2105263 0.5000000), wk = 0.0029940 k( 223) = ( 0.1973684 0.1973684 0.5000000), wk = 0.0029940 k( 224) = ( 0.1842105 0.1842105 0.5000000), wk = 0.0029940 k( 225) = ( 0.1710526 0.1710526 0.5000000), wk = 0.0029940 k( 226) = ( 0.1578947 0.1578947 0.5000000), wk = 0.0029940 k( 227) = ( 0.1447368 0.1447368 0.5000000), wk = 0.0029940 k( 228) = ( 0.1315790 0.1315790 0.5000000), wk = 0.0029940 k( 229) = ( 0.1184210 0.1184210 0.5000000), wk = 0.0029940 k( 230) = ( 0.1052632 0.1052632 0.5000000), wk = 0.0029940 k( 231) = ( 0.0921053 0.0921053 0.5000000), wk = 0.0029940 k( 232) = ( 0.0789474 0.0789474 0.5000000), wk = 0.0029940 k( 233) = ( 0.0657895 0.0657895 0.5000000), wk = 0.0029940 k( 234) = ( 0.0526316 0.0526316 0.5000000), wk = 0.0029940 k( 235) = ( 0.0394737 0.0394737 0.5000000), wk = 0.0029940 k( 236) = ( 0.0263158 0.0263158 0.5000000), wk = 0.0029940 k( 237) = ( 0.0131579 0.0131579 0.5000000), wk = 0.0029940 k( 238) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 239) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029940 k( 240) = ( 0.0000000 0.5000000 0.0106383), wk = 0.0029940 k( 241) = ( 0.0000000 0.5000000 0.0212766), wk = 0.0029940 k( 242) = ( 0.0000000 0.5000000 0.0319149), wk = 0.0029940 k( 243) = ( 0.0000000 0.5000000 0.0425532), wk = 0.0029940 k( 244) = ( 0.0000000 0.5000000 0.0531915), wk = 0.0029940 k( 245) = ( 0.0000000 0.5000000 0.0638298), wk = 0.0029940 k( 246) = ( 0.0000000 0.5000000 0.0744681), wk = 0.0029940 k( 247) = ( 0.0000000 0.5000000 0.0851064), wk = 0.0029940 k( 248) = ( 0.0000000 0.5000000 0.0957447), wk = 0.0029940 k( 249) = ( 0.0000000 0.5000000 0.1063830), wk = 0.0029940 k( 250) = ( 0.0000000 0.5000000 0.1170213), wk = 0.0029940 k( 251) = ( 0.0000000 0.5000000 0.1276596), wk = 0.0029940 k( 252) = ( 0.0000000 0.5000000 0.1382979), wk = 0.0029940 k( 253) = ( 0.0000000 0.5000000 0.1489362), wk = 0.0029940 k( 254) = ( 0.0000000 0.5000000 0.1595745), wk = 0.0029940 k( 255) = ( 0.0000000 0.5000000 0.1702128), wk = 0.0029940 k( 256) = ( 0.0000000 0.5000000 0.1808511), wk = 0.0029940 k( 257) = ( 0.0000000 0.5000000 0.1914894), wk = 0.0029940 k( 258) = ( 0.0000000 0.5000000 0.2021277), wk = 0.0029940 k( 259) = ( 0.0000000 0.5000000 0.2127660), wk = 0.0029940 k( 260) = ( 0.0000000 0.5000000 0.2234043), wk = 0.0029940 k( 261) = ( 0.0000000 0.5000000 0.2340425), wk = 0.0029940 k( 262) = ( 0.0000000 0.5000000 0.2446808), wk = 0.0029940 k( 263) = ( 0.0000000 0.5000000 0.2553191), wk = 0.0029940 k( 264) = ( 0.0000000 0.5000000 0.2659574), wk = 0.0029940 k( 265) = ( 0.0000000 0.5000000 0.2765957), wk = 0.0029940 k( 266) = ( 0.0000000 0.5000000 0.2872340), wk = 0.0029940 k( 267) = ( 0.0000000 0.5000000 0.2978723), wk = 0.0029940 k( 268) = ( 0.0000000 0.5000000 0.3085106), wk = 0.0029940 k( 269) = ( 0.0000000 0.5000000 0.3191489), wk = 0.0029940 k( 270) = ( 0.0000000 0.5000000 0.3297872), wk = 0.0029940 k( 271) = ( 0.0000000 0.5000000 0.3404255), wk = 0.0029940 k( 272) = ( 0.0000000 0.5000000 0.3510638), wk = 0.0029940 k( 273) = ( 0.0000000 0.5000000 0.3617021), wk = 0.0029940 k( 274) = ( 0.0000000 0.5000000 0.3723404), wk = 0.0029940 k( 275) = ( 0.0000000 0.5000000 0.3829787), wk = 0.0029940 k( 276) = ( 0.0000000 0.5000000 0.3936170), wk = 0.0029940 k( 277) = ( 0.0000000 0.5000000 0.4042553), wk = 0.0029940 k( 278) = ( 0.0000000 0.5000000 0.4148936), wk = 0.0029940 k( 279) = ( 0.0000000 0.5000000 0.4255319), wk = 0.0029940 k( 280) = ( 0.0000000 0.5000000 0.4361702), wk = 0.0029940 k( 281) = ( 0.0000000 0.5000000 0.4468085), wk = 0.0029940 k( 282) = ( 0.0000000 0.5000000 0.4574468), wk = 0.0029940 k( 283) = ( 0.0000000 0.5000000 0.4680851), wk = 0.0029940 k( 284) = ( 0.0000000 0.5000000 0.4787234), wk = 0.0029940 k( 285) = ( 0.0000000 0.5000000 0.4893617), wk = 0.0029940 k( 286) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029940 k( 287) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029940 k( 288) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0029940 k( 289) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0029940 k( 290) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0029940 k( 291) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0029940 k( 292) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0029940 k( 293) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0029940 k( 294) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0029940 k( 295) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0029940 k( 296) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0029940 k( 297) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0029940 k( 298) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0029940 k( 299) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0029940 k( 300) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0029940 k( 301) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0029940 k( 302) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0029940 k( 303) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0029940 k( 304) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0029940 k( 305) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0029940 k( 306) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0029940 k( 307) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0029940 k( 308) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0029940 k( 309) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0029940 k( 310) = ( 0.5000000 0.5000000 0.2446808), wk = 0.0029940 k( 311) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0029940 k( 312) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0029940 k( 313) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0029940 k( 314) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0029940 k( 315) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0029940 k( 316) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0029940 k( 317) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0029940 k( 318) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0029940 k( 319) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0029940 k( 320) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0029940 k( 321) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0029940 k( 322) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0029940 k( 323) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0029940 k( 324) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0029940 k( 325) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0029940 k( 326) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0029940 k( 327) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0029940 k( 328) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0029940 k( 329) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0029940 k( 330) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0029940 k( 331) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0029940 k( 332) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0029940 k( 333) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0029940 k( 334) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 Dense grid: 36417 G-vectors FFT dimensions: ( 50, 50, 30) Smooth grid: 25329 G-vectors FFT dimensions: ( 45, 45, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 184, 18) NL pseudopotentials 0.05 Mb ( 92, 35) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 1013) G-vector shells 0.00 Mb ( 500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 184, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 35, 2, 18) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs + 8 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.2 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.5 secs Computing kpt #: 19 total cpu time spent up to now is 3.6 secs Computing kpt #: 20 total cpu time spent up to now is 3.7 secs Computing kpt #: 21 total cpu time spent up to now is 3.8 secs Computing kpt #: 22 total cpu time spent up to now is 3.9 secs Computing kpt #: 23 total cpu time spent up to now is 4.0 secs Computing kpt #: 24 total cpu time spent up to now is 4.1 secs Computing kpt #: 25 total cpu time spent up to now is 4.2 secs Computing kpt #: 26 total cpu time spent up to now is 4.3 secs Computing kpt #: 27 total cpu time spent up to now is 4.4 secs Computing kpt #: 28 total cpu time spent up to now is 4.5 secs Computing kpt #: 29 total cpu time spent up to now is 4.6 secs Computing kpt #: 30 total cpu time spent up to now is 4.7 secs Computing kpt #: 31 total cpu time spent up to now is 4.8 secs Computing kpt #: 32 total cpu time spent up to now is 4.9 secs Computing kpt #: 33 total cpu time spent up to now is 5.0 secs Computing kpt #: 34 total cpu time spent up to now is 5.1 secs Computing kpt #: 35 total cpu time spent up to now is 5.2 secs Computing kpt #: 36 total cpu time spent up to now is 5.3 secs Computing kpt #: 37 total cpu time spent up to now is 5.4 secs Computing kpt #: 38 total cpu time spent up to now is 5.5 secs Computing kpt #: 39 total cpu time spent up to now is 5.6 secs Computing kpt #: 40 total cpu time spent up to now is 5.7 secs Computing kpt #: 41 total cpu time spent up to now is 5.8 secs Computing kpt #: 42 total cpu time spent up to now is 5.9 secs Computing kpt #: 43 total cpu time spent up to now is 6.0 secs Computing kpt #: 44 total cpu time spent up to now is 6.1 secs Computing kpt #: 45 total cpu time spent up to now is 6.2 secs Computing kpt #: 46 total cpu time spent up to now is 6.3 secs Computing kpt #: 47 total cpu time spent up to now is 6.4 secs Computing kpt #: 48 total cpu time spent up to now is 6.5 secs Computing kpt #: 49 total cpu time spent up to now is 6.7 secs Computing kpt #: 50 total cpu time spent up to now is 6.8 secs Computing kpt #: 51 total cpu time spent up to now is 6.9 secs Computing kpt #: 52 total cpu time spent up to now is 7.1 secs Computing kpt #: 53 total cpu time spent up to now is 7.2 secs Computing kpt #: 54 total cpu time spent up to now is 7.3 secs Computing kpt #: 55 total cpu time spent up to now is 7.4 secs Computing kpt #: 56 total cpu time spent up to now is 7.5 secs Computing kpt #: 57 total cpu time spent up to now is 7.6 secs Computing kpt #: 58 total cpu time spent up to now is 7.7 secs Computing kpt #: 59 total cpu time spent up to now is 7.8 secs Computing kpt #: 60 total cpu time spent up to now is 7.9 secs Computing kpt #: 61 total cpu time spent up to now is 8.0 secs Computing kpt #: 62 total cpu time spent up to now is 8.2 secs Computing kpt #: 63 total cpu time spent up to now is 8.3 secs Computing kpt #: 64 total cpu time spent up to now is 8.4 secs Computing kpt #: 65 total cpu time spent up to now is 8.5 secs Computing kpt #: 66 total cpu time spent up to now is 8.7 secs Computing kpt #: 67 total cpu time spent up to now is 8.8 secs Computing kpt #: 68 total cpu time spent up to now is 9.0 secs Computing kpt #: 69 total cpu time spent up to now is 9.2 secs Computing kpt #: 70 total cpu time spent up to now is 9.3 secs Computing kpt #: 71 total cpu time spent up to now is 9.5 secs Computing kpt #: 72 total cpu time spent up to now is 9.6 secs Computing kpt #: 73 total cpu time spent up to now is 9.8 secs Computing kpt #: 74 total cpu time spent up to now is 9.9 secs Computing kpt #: 75 total cpu time spent up to now is 10.1 secs Computing kpt #: 76 total cpu time spent up to now is 10.2 secs Computing kpt #: 77 total cpu time spent up to now is 10.4 secs Computing kpt #: 78 total cpu time spent up to now is 10.5 secs Computing kpt #: 79 total cpu time spent up to now is 10.7 secs Computing kpt #: 80 total cpu time spent up to now is 10.8 secs Computing kpt #: 81 total cpu time spent up to now is 11.0 secs Computing kpt #: 82 total cpu time spent up to now is 11.1 secs Computing kpt #: 83 total cpu time spent up to now is 11.3 secs Computing kpt #: 84 total cpu time spent up to now is 11.4 secs Computing kpt #: 85 total cpu time spent up to now is 11.6 secs Computing kpt #: 86 total cpu time spent up to now is 11.7 secs Computing kpt #: 87 total cpu time spent up to now is 11.8 secs Computing kpt #: 88 total cpu time spent up to now is 12.0 secs Computing kpt #: 89 total cpu time spent up to now is 12.1 secs Computing kpt #: 90 total cpu time spent up to now is 12.3 secs Computing kpt #: 91 total cpu time spent up to now is 12.4 secs Computing kpt #: 92 total cpu time spent up to now is 12.5 secs Computing kpt #: 93 total cpu time spent up to now is 12.7 secs Computing kpt #: 94 total cpu time spent up to now is 12.8 secs Computing kpt #: 95 total cpu time spent up to now is 13.0 secs Computing kpt #: 96 total cpu time spent up to now is 13.1 secs Computing kpt #: 97 total cpu time spent up to now is 13.2 secs Computing kpt #: 98 total cpu time spent up to now is 13.4 secs Computing kpt #: 99 total cpu time spent up to now is 13.5 secs Computing kpt #: 100 total cpu time spent up to now is 13.7 secs Computing kpt #: 101 total cpu time spent up to now is 13.8 secs Computing kpt #: 102 total cpu time spent up to now is 14.0 secs Computing kpt #: 103 total cpu time spent up to now is 14.1 secs Computing kpt #: 104 total cpu time spent up to now is 14.3 secs Computing kpt #: 105 total cpu time spent up to now is 14.4 secs Computing kpt #: 106 total cpu time spent up to now is 14.5 secs Computing kpt #: 107 total cpu time spent up to now is 14.6 secs Computing kpt #: 108 total cpu time spent up to now is 14.8 secs Computing kpt #: 109 total cpu time spent up to now is 14.9 secs Computing kpt #: 110 total cpu time spent up to now is 15.0 secs Computing kpt #: 111 total cpu time spent up to now is 15.1 secs Computing kpt #: 112 total cpu time spent up to now is 15.3 secs Computing kpt #: 113 total cpu time spent up to now is 15.4 secs Computing kpt #: 114 total cpu time spent up to now is 15.5 secs Computing kpt #: 115 total cpu time spent up to now is 15.7 secs Computing kpt #: 116 total cpu time spent up to now is 15.8 secs Computing kpt #: 117 total cpu time spent up to now is 15.9 secs Computing kpt #: 118 total cpu time spent up to now is 16.0 secs Computing kpt #: 119 total cpu time spent up to now is 16.1 secs Computing kpt #: 120 total cpu time spent up to now is 16.2 secs Computing kpt #: 121 total cpu time spent up to now is 16.3 secs Computing kpt #: 122 total cpu time spent up to now is 16.4 secs Computing kpt #: 123 total cpu time spent up to now is 16.5 secs Computing kpt #: 124 total cpu time spent up to now is 16.6 secs Computing kpt #: 125 total cpu time spent up to now is 16.7 secs Computing kpt #: 126 total cpu time spent up to now is 16.8 secs Computing kpt #: 127 total cpu time spent up to now is 16.9 secs Computing kpt #: 128 total cpu time spent up to now is 17.0 secs Computing kpt #: 129 total cpu time spent up to now is 17.2 secs Computing kpt #: 130 total cpu time spent up to now is 17.3 secs Computing kpt #: 131 total cpu time spent up to now is 17.4 secs Computing kpt #: 132 total cpu time spent up to now is 17.5 secs Computing kpt #: 133 total cpu time spent up to now is 17.6 secs Computing kpt #: 134 total cpu time spent up to now is 17.7 secs Computing kpt #: 135 total cpu time spent up to now is 17.9 secs Computing kpt #: 136 total cpu time spent up to now is 18.0 secs Computing kpt #: 137 total cpu time spent up to now is 18.1 secs Computing kpt #: 138 total cpu time spent up to now is 18.3 secs Computing kpt #: 139 total cpu time spent up to now is 18.4 secs Computing kpt #: 140 total cpu time spent up to now is 18.5 secs Computing kpt #: 141 total cpu time spent up to now is 18.6 secs Computing kpt #: 142 total cpu time spent up to now is 18.8 secs Computing kpt #: 143 total cpu time spent up to now is 18.9 secs Computing kpt #: 144 total cpu time spent up to now is 19.0 secs Computing kpt #: 145 total cpu time spent up to now is 19.2 secs Computing kpt #: 146 total cpu time spent up to now is 19.3 secs Computing kpt #: 147 total cpu time spent up to now is 19.4 secs Computing kpt #: 148 total cpu time spent up to now is 19.5 secs Computing kpt #: 149 total cpu time spent up to now is 19.7 secs Computing kpt #: 150 total cpu time spent up to now is 19.8 secs Computing kpt #: 151 total cpu time spent up to now is 19.9 secs Computing kpt #: 152 total cpu time spent up to now is 20.1 secs Computing kpt #: 153 total cpu time spent up to now is 20.2 secs Computing kpt #: 154 total cpu time spent up to now is 20.3 secs Computing kpt #: 155 total cpu time spent up to now is 20.5 secs Computing kpt #: 156 total cpu time spent up to now is 20.6 secs Computing kpt #: 157 total cpu time spent up to now is 20.8 secs Computing kpt #: 158 total cpu time spent up to now is 20.9 secs Computing kpt #: 159 total cpu time spent up to now is 21.0 secs Computing kpt #: 160 total cpu time spent up to now is 21.2 secs Computing kpt #: 161 total cpu time spent up to now is 21.3 secs Computing kpt #: 162 total cpu time spent up to now is 21.5 secs Computing kpt #: 163 total cpu time spent up to now is 21.7 secs Computing kpt #: 164 total cpu time spent up to now is 21.8 secs Computing kpt #: 165 total cpu time spent up to now is 22.0 secs Computing kpt #: 166 total cpu time spent up to now is 22.2 secs Computing kpt #: 167 total cpu time spent up to now is 22.4 secs Computing kpt #: 168 total cpu time spent up to now is 22.5 secs Computing kpt #: 169 total cpu time spent up to now is 22.7 secs Computing kpt #: 170 total cpu time spent up to now is 22.8 secs Computing kpt #: 171 total cpu time spent up to now is 23.0 secs Computing kpt #: 172 total cpu time spent up to now is 23.1 secs Computing kpt #: 173 total cpu time spent up to now is 23.3 secs Computing kpt #: 174 total cpu time spent up to now is 23.4 secs Computing kpt #: 175 total cpu time spent up to now is 23.6 secs Computing kpt #: 176 total cpu time spent up to now is 23.7 secs Computing kpt #: 177 total cpu time spent up to now is 23.9 secs Computing kpt #: 178 total cpu time spent up to now is 24.1 secs Computing kpt #: 179 total cpu time spent up to now is 24.2 secs Computing kpt #: 180 total cpu time spent up to now is 24.4 secs Computing kpt #: 181 total cpu time spent up to now is 24.6 secs Computing kpt #: 182 total cpu time spent up to now is 24.7 secs Computing kpt #: 183 total cpu time spent up to now is 24.9 secs Computing kpt #: 184 total cpu time spent up to now is 25.0 secs Computing kpt #: 185 total cpu time spent up to now is 25.1 secs Computing kpt #: 186 total cpu time spent up to now is 25.3 secs Computing kpt #: 187 total cpu time spent up to now is 25.4 secs Computing kpt #: 188 total cpu time spent up to now is 25.5 secs Computing kpt #: 189 total cpu time spent up to now is 25.7 secs Computing kpt #: 190 total cpu time spent up to now is 25.8 secs Computing kpt #: 191 total cpu time spent up to now is 25.9 secs Computing kpt #: 192 total cpu time spent up to now is 26.0 secs Computing kpt #: 193 total cpu time spent up to now is 26.2 secs Computing kpt #: 194 total cpu time spent up to now is 26.3 secs Computing kpt #: 195 total cpu time spent up to now is 26.4 secs Computing kpt #: 196 total cpu time spent up to now is 26.6 secs Computing kpt #: 197 total cpu time spent up to now is 26.7 secs Computing kpt #: 198 total cpu time spent up to now is 26.9 secs Computing kpt #: 199 total cpu time spent up to now is 27.0 secs Computing kpt #: 200 total cpu time spent up to now is 27.1 secs Computing kpt #: 201 total cpu time spent up to now is 27.3 secs Computing kpt #: 202 total cpu time spent up to now is 27.4 secs Computing kpt #: 203 total cpu time spent up to now is 27.6 secs Computing kpt #: 204 total cpu time spent up to now is 27.7 secs Computing kpt #: 205 total cpu time spent up to now is 27.9 secs Computing kpt #: 206 total cpu time spent up to now is 28.0 secs Computing kpt #: 207 total cpu time spent up to now is 28.1 secs Computing kpt #: 208 total cpu time spent up to now is 28.3 secs Computing kpt #: 209 total cpu time spent up to now is 28.4 secs Computing kpt #: 210 total cpu time spent up to now is 28.5 secs Computing kpt #: 211 total cpu time spent up to now is 28.6 secs Computing kpt #: 212 total cpu time spent up to now is 28.8 secs Computing kpt #: 213 total cpu time spent up to now is 28.9 secs Computing kpt #: 214 total cpu time spent up to now is 29.0 secs Computing kpt #: 215 total cpu time spent up to now is 29.2 secs Computing kpt #: 216 total cpu time spent up to now is 29.3 secs Computing kpt #: 217 total cpu time spent up to now is 29.4 secs Computing kpt #: 218 total cpu time spent up to now is 29.5 secs Computing kpt #: 219 total cpu time spent up to now is 29.7 secs Computing kpt #: 220 total cpu time spent up to now is 29.8 secs Computing kpt #: 221 total cpu time spent up to now is 30.0 secs Computing kpt #: 222 total cpu time spent up to now is 30.1 secs Computing kpt #: 223 total cpu time spent up to now is 30.3 secs Computing kpt #: 224 total cpu time spent up to now is 30.4 secs Computing kpt #: 225 total cpu time spent up to now is 30.5 secs Computing kpt #: 226 total cpu time spent up to now is 30.7 secs Computing kpt #: 227 total cpu time spent up to now is 30.8 secs Computing kpt #: 228 total cpu time spent up to now is 30.9 secs Computing kpt #: 229 total cpu time spent up to now is 31.1 secs Computing kpt #: 230 total cpu time spent up to now is 31.2 secs Computing kpt #: 231 total cpu time spent up to now is 31.4 secs Computing kpt #: 232 total cpu time spent up to now is 31.5 secs Computing kpt #: 233 total cpu time spent up to now is 31.6 secs Computing kpt #: 234 total cpu time spent up to now is 31.8 secs Computing kpt #: 235 total cpu time spent up to now is 31.9 secs Computing kpt #: 236 total cpu time spent up to now is 32.0 secs Computing kpt #: 237 total cpu time spent up to now is 32.1 secs Computing kpt #: 238 total cpu time spent up to now is 32.2 secs Computing kpt #: 239 total cpu time spent up to now is 32.3 secs Computing kpt #: 240 total cpu time spent up to now is 32.4 secs Computing kpt #: 241 total cpu time spent up to now is 32.5 secs Computing kpt #: 242 total cpu time spent up to now is 32.6 secs Computing kpt #: 243 total cpu time spent up to now is 32.7 secs Computing kpt #: 244 total cpu time spent up to now is 32.8 secs Computing kpt #: 245 total cpu time spent up to now is 33.0 secs Computing kpt #: 246 total cpu time spent up to now is 33.1 secs Computing kpt #: 247 total cpu time spent up to now is 33.2 secs Computing kpt #: 248 total cpu time spent up to now is 33.3 secs Computing kpt #: 249 total cpu time spent up to now is 33.4 secs Computing kpt #: 250 total cpu time spent up to now is 33.5 secs Computing kpt #: 251 total cpu time spent up to now is 33.6 secs Computing kpt #: 252 total cpu time spent up to now is 33.7 secs Computing kpt #: 253 total cpu time spent up to now is 33.9 secs Computing kpt #: 254 total cpu time spent up to now is 34.0 secs Computing kpt #: 255 total cpu time spent up to now is 34.1 secs Computing kpt #: 256 total cpu time spent up to now is 34.3 secs Computing kpt #: 257 total cpu time spent up to now is 34.4 secs Computing kpt #: 258 total cpu time spent up to now is 34.6 secs Computing kpt #: 259 total cpu time spent up to now is 34.7 secs Computing kpt #: 260 total cpu time spent up to now is 34.8 secs Computing kpt #: 261 total cpu time spent up to now is 35.0 secs Computing kpt #: 262 total cpu time spent up to now is 35.2 secs Computing kpt #: 263 total cpu time spent up to now is 35.3 secs Computing kpt #: 264 total cpu time spent up to now is 35.4 secs Computing kpt #: 265 total cpu time spent up to now is 35.6 secs Computing kpt #: 266 total cpu time spent up to now is 35.7 secs Computing kpt #: 267 total cpu time spent up to now is 35.8 secs Computing kpt #: 268 total cpu time spent up to now is 36.0 secs Computing kpt #: 269 total cpu time spent up to now is 36.2 secs Computing kpt #: 270 total cpu time spent up to now is 36.3 secs Computing kpt #: 271 total cpu time spent up to now is 36.5 secs Computing kpt #: 272 total cpu time spent up to now is 36.7 secs Computing kpt #: 273 total cpu time spent up to now is 36.9 secs Computing kpt #: 274 total cpu time spent up to now is 37.0 secs Computing kpt #: 275 total cpu time spent up to now is 37.2 secs Computing kpt #: 276 total cpu time spent up to now is 37.3 secs Computing kpt #: 277 total cpu time spent up to now is 37.5 secs Computing kpt #: 278 total cpu time spent up to now is 37.7 secs Computing kpt #: 279 total cpu time spent up to now is 37.8 secs Computing kpt #: 280 total cpu time spent up to now is 38.0 secs Computing kpt #: 281 total cpu time spent up to now is 38.1 secs Computing kpt #: 282 total cpu time spent up to now is 38.2 secs Computing kpt #: 283 total cpu time spent up to now is 38.4 secs Computing kpt #: 284 total cpu time spent up to now is 38.6 secs Computing kpt #: 285 total cpu time spent up to now is 38.7 secs Computing kpt #: 286 total cpu time spent up to now is 38.9 secs Computing kpt #: 287 total cpu time spent up to now is 39.0 secs Computing kpt #: 288 total cpu time spent up to now is 39.1 secs Computing kpt #: 289 total cpu time spent up to now is 39.2 secs Computing kpt #: 290 total cpu time spent up to now is 39.3 secs Computing kpt #: 291 total cpu time spent up to now is 39.4 secs Computing kpt #: 292 total cpu time spent up to now is 39.5 secs Computing kpt #: 293 total cpu time spent up to now is 39.6 secs Computing kpt #: 294 total cpu time spent up to now is 39.7 secs Computing kpt #: 295 total cpu time spent up to now is 39.8 secs Computing kpt #: 296 total cpu time spent up to now is 39.9 secs Computing kpt #: 297 total cpu time spent up to now is 40.0 secs Computing kpt #: 298 total cpu time spent up to now is 40.1 secs Computing kpt #: 299 total cpu time spent up to now is 40.2 secs Computing kpt #: 300 total cpu time spent up to now is 40.3 secs Computing kpt #: 301 total cpu time spent up to now is 40.3 secs Computing kpt #: 302 total cpu time spent up to now is 40.4 secs Computing kpt #: 303 total cpu time spent up to now is 40.5 secs Computing kpt #: 304 total cpu time spent up to now is 40.6 secs Computing kpt #: 305 total cpu time spent up to now is 40.7 secs Computing kpt #: 306 total cpu time spent up to now is 40.8 secs Computing kpt #: 307 total cpu time spent up to now is 40.9 secs Computing kpt #: 308 total cpu time spent up to now is 41.0 secs Computing kpt #: 309 total cpu time spent up to now is 41.1 secs Computing kpt #: 310 total cpu time spent up to now is 41.2 secs Computing kpt #: 311 total cpu time spent up to now is 41.4 secs Computing kpt #: 312 total cpu time spent up to now is 41.5 secs Computing kpt #: 313 total cpu time spent up to now is 41.6 secs Computing kpt #: 314 total cpu time spent up to now is 41.8 secs Computing kpt #: 315 total cpu time spent up to now is 41.9 secs Computing kpt #: 316 total cpu time spent up to now is 42.1 secs Computing kpt #: 317 total cpu time spent up to now is 42.2 secs Computing kpt #: 318 total cpu time spent up to now is 42.3 secs Computing kpt #: 319 total cpu time spent up to now is 42.5 secs Computing kpt #: 320 total cpu time spent up to now is 42.6 secs Computing kpt #: 321 total cpu time spent up to now is 42.8 secs Computing kpt #: 322 total cpu time spent up to now is 42.9 secs Computing kpt #: 323 total cpu time spent up to now is 43.0 secs Computing kpt #: 324 total cpu time spent up to now is 43.2 secs Computing kpt #: 325 total cpu time spent up to now is 43.3 secs Computing kpt #: 326 total cpu time spent up to now is 43.5 secs Computing kpt #: 327 total cpu time spent up to now is 43.6 secs Computing kpt #: 328 total cpu time spent up to now is 43.7 secs Computing kpt #: 329 total cpu time spent up to now is 43.9 secs Computing kpt #: 330 total cpu time spent up to now is 44.0 secs Computing kpt #: 331 total cpu time spent up to now is 44.2 secs Computing kpt #: 332 total cpu time spent up to now is 44.3 secs Computing kpt #: 333 total cpu time spent up to now is 44.4 secs Computing kpt #: 334 total cpu time spent up to now is 44.6 secs ethr = 1.00E-07, avg # of iterations = 22.8 total cpu time spent up to now is 44.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3161 PWs) bands (ev): -27.4793 -27.4793 -13.8715 -13.8715 -12.0999 -12.0999 -11.1686 -11.1686 0.2523 0.2523 1.8212 1.8212 2.2758 2.2758 3.6788 3.6788 5.0638 5.0638 k = 0.0000 0.0185-0.0000 ( 3173 PWs) bands (ev): -27.4793 -27.4793 -13.8715 -13.8715 -12.0999 -12.0999 -11.1686 -11.1686 0.2539 0.2539 1.8214 1.8214 2.2763 2.2763 3.6760 3.6760 5.0615 5.0615 k = 0.0000 0.0370-0.0000 ( 3177 PWs) bands (ev): -27.4793 -27.4793 -13.8716 -13.8716 -12.1000 -12.1000 -11.1686 -11.1686 0.2588 0.2588 1.8218 1.8218 2.2779 2.2779 3.6677 3.6677 5.0523 5.0523 k = 0.0000 0.0556-0.0000 ( 3177 PWs) bands (ev): -27.4793 -27.4793 -13.8716 -13.8716 -12.1001 -12.1001 -11.1686 -11.1686 0.2669 0.2669 1.8225 1.8225 2.2804 2.2804 3.6543 3.6543 5.0305 5.0305 k = 0.0000 0.0741-0.0000 ( 3182 PWs) bands (ev): -27.4793 -27.4793 -13.8717 -13.8717 -12.1003 -12.1003 -11.1686 -11.1686 0.2782 0.2782 1.8236 1.8236 2.2837 2.2837 3.6362 3.6362 4.9917 4.9917 k = 0.0000 0.0926-0.0000 ( 3182 PWs) bands (ev): -27.4792 -27.4792 -13.8718 -13.8718 -12.1005 -12.1005 -11.1687 -11.1687 0.2926 0.2926 1.8249 1.8249 2.2879 2.2879 3.6143 3.6143 4.9368 4.9368 k = 0.0000 0.1111-0.0000 ( 3180 PWs) bands (ev): -27.4792 -27.4792 -13.8719 -13.8719 -12.1008 -12.1008 -11.1687 -11.1687 0.3100 0.3100 1.8266 1.8266 2.2926 2.2926 3.5891 3.5891 4.8699 4.8699 k = 0.0000 0.1296-0.0000 ( 3180 PWs) bands (ev): -27.4792 -27.4792 -13.8721 -13.8721 -12.1010 -12.1010 -11.1688 -11.1688 0.3304 0.3304 1.8286 1.8286 2.2978 2.2978 3.5615 3.5615 4.7952 4.7952 k = 0.0000 0.1481-0.0000 ( 3180 PWs) bands (ev): -27.4792 -27.4792 -13.8722 -13.8722 -12.1014 -12.1014 -11.1688 -11.1688 0.3535 0.3535 1.8309 1.8309 2.3032 2.3032 3.5321 3.5321 4.7157 4.7157 k = 0.0000 0.1667-0.0000 ( 3178 PWs) bands (ev): -27.4792 -27.4792 -13.8724 -13.8724 -12.1017 -12.1017 -11.1689 -11.1689 0.3792 0.3792 1.8337 1.8337 2.3084 2.3084 3.5015 3.5015 4.6339 4.6339 k = 0.0000 0.1852-0.0000 ( 3168 PWs) bands (ev): -27.4792 -27.4792 -13.8726 -13.8726 -12.1021 -12.1021 -11.1690 -11.1690 0.4074 0.4074 1.8369 1.8369 2.3132 2.3132 3.4703 3.4703 4.5515 4.5515 k = 0.0000 0.2037-0.0000 ( 3174 PWs) bands (ev): -27.4792 -27.4792 -13.8728 -13.8728 -12.1025 -12.1025 -11.1690 -11.1690 0.4379 0.4379 1.8405 1.8405 2.3173 2.3173 3.4390 3.4390 4.4701 4.4701 k = 0.0000 0.2222-0.0000 ( 3180 PWs) bands (ev): -27.4792 -27.4792 -13.8730 -13.8730 -12.1029 -12.1029 -11.1691 -11.1691 0.4703 0.4703 1.8447 1.8447 2.3201 2.3201 3.4081 3.4081 4.3908 4.3908 k = 0.0000 0.2407-0.0000 ( 3176 PWs) bands (ev): -27.4792 -27.4792 -13.8732 -13.8732 -12.1033 -12.1033 -11.1692 -11.1692 0.5044 0.5044 1.8494 1.8494 2.3214 2.3214 3.3779 3.3779 4.3146 4.3146 k = 0.0000 0.2593-0.0000 ( 3182 PWs) bands (ev): -27.4792 -27.4792 -13.8734 -13.8734 -12.1037 -12.1037 -11.1692 -11.1692 0.5398 0.5398 1.8548 1.8548 2.3207 2.3207 3.3487 3.3487 4.2424 4.2424 k = 0.0000 0.2778-0.0000 ( 3180 PWs) bands (ev): -27.4791 -27.4791 -13.8736 -13.8736 -12.1041 -12.1041 -11.1693 -11.1693 0.5763 0.5763 1.8610 1.8610 2.3175 2.3175 3.3208 3.3208 4.1749 4.1749 k = 0.0000 0.2963-0.0000 ( 3176 PWs) bands (ev): -27.4791 -27.4791 -13.8738 -13.8738 -12.1045 -12.1045 -11.1694 -11.1694 0.6133 0.6133 1.8681 1.8681 2.3115 2.3115 3.2945 3.2945 4.1129 4.1129 k = 0.0000 0.3148-0.0000 ( 3182 PWs) bands (ev): -27.4791 -27.4791 -13.8740 -13.8740 -12.1049 -12.1049 -11.1695 -11.1695 0.6504 0.6504 1.8761 1.8761 2.3023 2.3023 3.2698 3.2698 4.0567 4.0567 k = 0.0000 0.3333-0.0000 ( 3178 PWs) bands (ev): -27.4791 -27.4791 -13.8741 -13.8741 -12.1052 -12.1052 -11.1695 -11.1695 0.6871 0.6871 1.8853 1.8853 2.2899 2.2899 3.2471 3.2471 4.0067 4.0067 k = 0.0000 0.3519-0.0000 ( 3182 PWs) bands (ev): -27.4791 -27.4791 -13.8743 -13.8743 -12.1056 -12.1056 -11.1696 -11.1696 0.7227 0.7227 1.8958 1.8958 2.2742 2.2742 3.2264 3.2264 3.9631 3.9631 k = 0.0000 0.3704-0.0000 ( 3176 PWs) bands (ev): -27.4791 -27.4791 -13.8745 -13.8745 -12.1059 -12.1059 -11.1696 -11.1696 0.7565 0.7565 1.9077 1.9077 2.2553 2.2553 3.2079 3.2079 3.9258 3.9258 k = 0.0000 0.3889-0.0000 ( 3182 PWs) bands (ev): -27.4791 -27.4791 -13.8746 -13.8746 -12.1062 -12.1062 -11.1697 -11.1697 0.7880 0.7880 1.9211 1.9211 2.2335 2.2335 3.1917 3.1917 3.8948 3.8948 k = 0.0000 0.4074-0.0000 ( 3182 PWs) bands (ev): -27.4791 -27.4791 -13.8747 -13.8747 -12.1064 -12.1064 -11.1697 -11.1697 0.8163 0.8163 1.9362 1.9362 2.2096 2.2096 3.1778 3.1778 3.8696 3.8696 k = 0.0000 0.4259-0.0000 ( 3184 PWs) bands (ev): -27.4791 -27.4791 -13.8748 -13.8748 -12.1066 -12.1066 -11.1698 -11.1698 0.8407 0.8407 1.9527 1.9527 2.1843 2.1843 3.1664 3.1664 3.8499 3.8499 k = 0.0000 0.4444-0.0000 ( 3176 PWs) bands (ev): -27.4791 -27.4791 -13.8749 -13.8749 -12.1068 -12.1068 -11.1698 -11.1698 0.8606 0.8606 1.9704 1.9704 2.1587 2.1587 3.1574 3.1574 3.8352 3.8352 k = 0.0000 0.4630-0.0000 ( 3172 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1069 -12.1069 -11.1698 -11.1698 0.8753 0.8753 1.9881 1.9881 2.1348 2.1348 3.1510 3.1510 3.8250 3.8250 k = 0.0000 0.4815-0.0000 ( 3166 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1070 -12.1070 -11.1698 -11.1698 0.8843 0.8843 2.0030 2.0030 2.1159 2.1159 3.1471 3.1471 3.8191 3.8191 k = 0.0000 0.5000-0.0000 ( 3166 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1070 -12.1070 -11.1698 -11.1698 0.8873 0.8873 2.0094 2.0094 2.1082 2.1082 3.1459 3.1459 3.8172 3.8172 k = 0.0000 0.5000-0.0000 ( 3166 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1070 -12.1070 -11.1698 -11.1698 0.8873 0.8873 2.0094 2.0094 2.1082 2.1082 3.1459 3.1459 3.8172 3.8172 k = 0.0185 0.5000-0.0000 ( 3166 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1070 -12.1070 -11.1698 -11.1698 0.8889 0.8889 2.0103 2.0103 2.1083 2.1083 3.1448 3.1448 3.8173 3.8173 k = 0.0370 0.5000-0.0000 ( 3174 PWs) bands (ev): -27.4790 -27.4790 -13.8751 -13.8751 -12.1071 -12.1071 -11.1699 -11.1699 0.8936 0.8936 2.0128 2.0128 2.1087 2.1087 3.1414 3.1414 3.8176 3.8176 k = 0.0556 0.5000-0.0000 ( 3178 PWs) bands (ev): -27.4790 -27.4790 -13.8751 -13.8751 -12.1072 -12.1072 -11.1699 -11.1699 0.9013 0.9013 2.0172 2.0172 2.1094 2.1094 3.1360 3.1360 3.8182 3.8182 k = 0.0741 0.5000-0.0000 ( 3180 PWs) bands (ev): -27.4790 -27.4790 -13.8752 -13.8752 -12.1074 -12.1074 -11.1699 -11.1699 0.9120 0.9120 2.0233 2.0233 2.1103 2.1103 3.1286 3.1286 3.8189 3.8189 k = 0.0926 0.5000-0.0000 ( 3174 PWs) bands (ev): -27.4790 -27.4790 -13.8753 -13.8753 -12.1076 -12.1076 -11.1699 -11.1699 0.9255 0.9255 2.0313 2.0313 2.1115 2.1115 3.1194 3.1194 3.8198 3.8198 k = 0.1111 0.5000-0.0000 ( 3168 PWs) bands (ev): -27.4790 -27.4790 -13.8754 -13.8754 -12.1078 -12.1078 -11.1700 -11.1700 0.9417 0.9417 2.0413 2.0413 2.1129 2.1129 3.1085 3.1085 3.8209 3.8209 k = 0.1296 0.5000-0.0000 ( 3168 PWs) bands (ev): -27.4790 -27.4790 -13.8756 -13.8756 -12.1081 -12.1081 -11.1700 -11.1700 0.9603 0.9603 2.0534 2.0534 2.1147 2.1147 3.0961 3.0961 3.8221 3.8221 k = 0.1481 0.5000-0.0000 ( 3164 PWs) bands (ev): -27.4790 -27.4790 -13.8757 -13.8757 -12.1084 -12.1084 -11.1701 -11.1701 0.9811 0.9811 2.0675 2.0675 2.1170 2.1170 3.0826 3.0826 3.8233 3.8233 k = 0.1667 0.5000-0.0000 ( 3166 PWs) bands (ev): -27.4790 -27.4790 -13.8759 -13.8759 -12.1087 -12.1087 -11.1702 -11.1702 1.0038 1.0038 2.0833 2.0833 2.1203 2.1203 3.0682 3.0682 3.8245 3.8245 k = 0.1852 0.5000-0.0000 ( 3162 PWs) bands (ev): -27.4790 -27.4790 -13.8761 -13.8761 -12.1091 -12.1091 -11.1702 -11.1702 1.0280 1.0280 2.0992 2.0992 2.1265 2.1265 3.0531 3.0531 3.8257 3.8257 k = 0.2037 0.5000-0.0000 ( 3168 PWs) bands (ev): -27.4790 -27.4790 -13.8762 -13.8762 -12.1095 -12.1095 -11.1703 -11.1703 1.0534 1.0534 2.1104 2.1104 2.1405 2.1405 3.0376 3.0376 3.8267 3.8267 k = 0.2222 0.5000-0.0000 ( 3164 PWs) bands (ev): -27.4789 -27.4789 -13.8764 -13.8764 -12.1098 -12.1098 -11.1704 -11.1704 1.0795 1.0795 2.1160 2.1160 2.1636 2.1636 3.0219 3.0219 3.8274 3.8274 k = 0.2407 0.5000-0.0000 ( 3172 PWs) bands (ev): -27.4789 -27.4789 -13.8766 -13.8766 -12.1102 -12.1102 -11.1704 -11.1704 1.1060 1.1060 2.1193 2.1193 2.1926 2.1926 3.0063 3.0063 3.8276 3.8276 k = 0.2593 0.5000-0.0000 ( 3172 PWs) bands (ev): -27.4789 -27.4789 -13.8768 -13.8768 -12.1106 -12.1106 -11.1705 -11.1705 1.1324 1.1324 2.1217 2.1217 2.2263 2.2263 2.9911 2.9911 3.8272 3.8272 k = 0.2778 0.5000-0.0000 ( 3168 PWs) bands (ev): -27.4789 -27.4789 -13.8770 -13.8770 -12.1110 -12.1110 -11.1706 -11.1706 1.1582 1.1582 2.1238 2.1238 2.2644 2.2644 2.9764 2.9764 3.8259 3.8259 k = 0.2963 0.5000-0.0000 ( 3176 PWs) bands (ev): -27.4789 -27.4789 -13.8772 -13.8772 -12.1114 -12.1114 -11.1706 -11.1706 1.1831 1.1831 2.1257 2.1257 2.3068 2.3068 2.9625 2.9625 3.8231 3.8231 k = 0.3148 0.5000-0.0000 ( 3172 PWs) bands (ev): -27.4789 -27.4789 -13.8774 -13.8774 -12.1118 -12.1118 -11.1707 -11.1707 1.2067 1.2067 2.1273 2.1273 2.3535 2.3535 2.9495 2.9495 3.8185 3.8185 k = 0.3333 0.5000-0.0000 ( 3180 PWs) bands (ev): -27.4789 -27.4789 -13.8776 -13.8776 -12.1122 -12.1122 -11.1708 -11.1708 1.2286 1.2286 2.1288 2.1288 2.4044 2.4044 2.9379 2.9379 3.8109 3.8109 k = 0.3519 0.5000-0.0000 ( 3178 PWs) bands (ev): -27.4789 -27.4789 -13.8778 -13.8778 -12.1125 -12.1125 -11.1708 -11.1708 1.2487 1.2487 2.1301 2.1301 2.4590 2.4590 2.9277 2.9277 3.7992 3.7992 k = 0.3704 0.5000-0.0000 ( 3164 PWs) bands (ev): -27.4789 -27.4789 -13.8779 -13.8779 -12.1128 -12.1128 -11.1709 -11.1709 1.2666 1.2666 2.1312 2.1312 2.5167 2.5167 2.9193 2.9193 3.7813 3.7813 k = 0.3889 0.5000-0.0000 ( 3172 PWs) bands (ev): -27.4789 -27.4789 -13.8780 -13.8780 -12.1131 -12.1131 -11.1709 -11.1709 1.2823 1.2823 2.1322 2.1322 2.5762 2.5762 2.9133 2.9133 3.7546 3.7546 k = 0.4074 0.5000-0.0000 ( 3172 PWs) bands (ev): -27.4788 -27.4788 -13.8782 -13.8782 -12.1133 -12.1133 -11.1710 -11.1710 1.2956 1.2956 2.1331 2.1331 2.6356 2.6356 2.9105 2.9105 3.7172 3.7172 k = 0.4259 0.5000-0.0000 ( 3176 PWs) bands (ev): -27.4788 -27.4788 -13.8783 -13.8783 -12.1135 -12.1135 -11.1710 -11.1710 1.3066 1.3066 2.1337 2.1337 2.6915 2.6915 2.9125 2.9125 3.6693 3.6693 k = 0.4444 0.5000-0.0000 ( 3166 PWs) bands (ev): -27.4788 -27.4788 -13.8783 -13.8783 -12.1137 -12.1137 -11.1710 -11.1710 1.3151 1.3151 2.1342 2.1342 2.7388 2.7388 2.9211 2.9211 3.6155 3.6155 k = 0.4630 0.5000-0.0000 ( 3164 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1138 -12.1138 -11.1711 -11.1711 1.3212 1.3212 2.1346 2.1346 2.7722 2.7722 2.9371 2.9371 3.5642 3.5642 k = 0.4815 0.5000-0.0000 ( 3172 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1138 -12.1138 -11.1711 -11.1711 1.3248 1.3248 2.1348 2.1348 2.7901 2.7901 2.9544 2.9544 3.5264 3.5264 k = 0.5000 0.5000-0.0000 ( 3184 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1139 -12.1139 -11.1711 -11.1711 1.3260 1.3260 2.1349 2.1349 2.7955 2.7955 2.9621 2.9621 3.5122 3.5122 k = 0.5000 0.5000-0.0000 ( 3184 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1139 -12.1139 -11.1711 -11.1711 1.3260 1.3260 2.1349 2.1349 2.7955 2.7955 2.9621 2.9621 3.5122 3.5122 k = 0.4868 0.4868-0.0000 ( 3172 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1138 -12.1138 -11.1711 -11.1711 1.3248 1.3248 2.1348 2.1348 2.7903 2.7903 2.9541 2.9541 3.5266 3.5266 k = 0.4737 0.4737-0.0000 ( 3162 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1138 -12.1138 -11.1711 -11.1711 1.3211 1.3211 2.1345 2.1345 2.7746 2.7746 2.9333 2.9333 3.5668 3.5668 k = 0.4605 0.4605-0.0000 ( 3158 PWs) bands (ev): -27.4788 -27.4788 -13.8783 -13.8783 -12.1137 -12.1137 -11.1710 -11.1710 1.3147 1.3147 2.1335 2.1335 2.7495 2.7495 2.9065 2.9065 3.6258 3.6258 k = 0.4474 0.4474-0.0000 ( 3166 PWs) bands (ev): -27.4788 -27.4788 -13.8783 -13.8783 -12.1135 -12.1135 -11.1710 -11.1710 1.3057 1.3057 2.1314 2.1314 2.7175 2.7175 2.8783 2.8783 3.6970 3.6970 k = 0.4342 0.4342-0.0000 ( 3168 PWs) bands (ev): -27.4788 -27.4788 -13.8782 -13.8782 -12.1133 -12.1133 -11.1710 -11.1710 1.2936 1.2936 2.1274 2.1274 2.6829 2.6829 2.8505 2.8505 3.7757 3.7757 k = 0.4211 0.4211-0.0000 ( 3164 PWs) bands (ev): -27.4788 -27.4788 -13.8780 -13.8780 -12.1130 -12.1130 -11.1709 -11.1709 1.2783 1.2783 2.1207 2.1207 2.6503 2.6503 2.8232 2.8232 3.8585 3.8585 k = 0.4079 0.4079-0.0000 ( 3168 PWs) bands (ev): -27.4789 -27.4789 -13.8779 -13.8779 -12.1128 -12.1128 -11.1709 -11.1709 1.2595 1.2595 2.1106 2.1106 2.6234 2.6234 2.7959 2.7959 3.9429 3.9429 k = 0.3947 0.3947-0.0000 ( 3176 PWs) bands (ev): -27.4789 -27.4789 -13.8777 -13.8777 -12.1124 -12.1124 -11.1708 -11.1708 1.2371 1.2371 2.0965 2.0965 2.6048 2.6048 2.7685 2.7685 4.0272 4.0272 k = 0.3816 0.3816-0.0000 ( 3176 PWs) bands (ev): -27.4789 -27.4789 -13.8775 -13.8775 -12.1121 -12.1121 -11.1708 -11.1708 1.2108 1.2108 2.0789 2.0789 2.5954 2.5954 2.7413 2.7413 4.1097 4.1097 k = 0.3684 0.3684-0.0000 ( 3174 PWs) bands (ev): -27.4789 -27.4789 -13.8773 -13.8773 -12.1117 -12.1117 -11.1707 -11.1707 1.1806 1.1806 2.0584 2.0584 2.5951 2.5951 2.7147 2.7147 4.1891 4.1891 k = 0.3553 0.3553-0.0000 ( 3180 PWs) bands (ev): -27.4789 -27.4789 -13.8771 -13.8771 -12.1112 -12.1112 -11.1706 -11.1706 1.1467 1.1467 2.0364 2.0364 2.6022 2.6022 2.6899 2.6899 4.2641 4.2641 k = 0.3421 0.3421-0.0000 ( 3176 PWs) bands (ev): -27.4789 -27.4789 -13.8769 -13.8769 -12.1108 -12.1108 -11.1705 -11.1705 1.1092 1.1092 2.0140 2.0140 2.6113 2.6113 2.6713 2.6713 4.3339 4.3339 k = 0.3289 0.3289-0.0000 ( 3178 PWs) bands (ev): -27.4789 -27.4789 -13.8766 -13.8766 -12.1103 -12.1103 -11.1704 -11.1704 1.0685 1.0685 1.9922 1.9922 2.6082 2.6082 2.6724 2.6724 4.3980 4.3980 k = 0.3158 0.3158-0.0000 ( 3172 PWs) bands (ev): -27.4790 -27.4790 -13.8764 -13.8764 -12.1098 -12.1098 -11.1703 -11.1703 1.0250 1.0250 1.9718 1.9718 2.5898 2.5898 2.6953 2.6953 4.4568 4.4568 k = 0.3026 0.3026-0.0000 ( 3162 PWs) bands (ev): -27.4790 -27.4790 -13.8761 -13.8761 -12.1092 -12.1092 -11.1702 -11.1702 0.9794 0.9794 1.9530 1.9530 2.5668 2.5668 2.7287 2.7287 4.5106 4.5106 k = 0.2895 0.2895-0.0000 ( 3184 PWs) bands (ev): -27.4790 -27.4790 -13.8758 -13.8758 -12.1087 -12.1087 -11.1702 -11.1702 0.9322 0.9322 1.9360 1.9360 2.5430 2.5430 2.7681 2.7681 4.5597 4.5597 k = 0.2763 0.2763-0.0000 ( 3180 PWs) bands (ev): -27.4790 -27.4790 -13.8756 -13.8756 -12.1081 -12.1081 -11.1700 -11.1700 0.8840 0.8840 1.9209 1.9209 2.5196 2.5196 2.8121 2.8121 4.6043 4.6043 k = 0.2632 0.2632-0.0000 ( 3173 PWs) bands (ev): -27.4790 -27.4790 -13.8753 -13.8753 -12.1075 -12.1075 -11.1699 -11.1699 0.8354 0.8354 1.9076 1.9076 2.4968 2.4968 2.8597 2.8597 4.6441 4.6441 k = 0.2500 0.2500-0.0000 ( 3173 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1070 -12.1070 -11.1698 -11.1698 0.7868 0.7868 1.8958 1.8958 2.4750 2.4750 2.9103 2.9103 4.6795 4.6795 k = 0.2368 0.2368-0.0000 ( 3173 PWs) bands (ev): -27.4791 -27.4791 -13.8747 -13.8747 -12.1064 -12.1064 -11.1697 -11.1697 0.7387 0.7387 1.8854 1.8854 2.4542 2.4542 2.9633 2.9633 4.7107 4.7107 k = 0.2237 0.2237-0.0000 ( 3173 PWs) bands (ev): -27.4791 -27.4791 -13.8744 -13.8744 -12.1058 -12.1058 -11.1696 -11.1696 0.6916 0.6916 1.8764 1.8764 2.4345 2.4345 3.0183 3.0183 4.7383 4.7383 k = 0.2105 0.2105-0.0000 ( 3183 PWs) bands (ev): -27.4791 -27.4791 -13.8741 -13.8741 -12.1052 -12.1052 -11.1695 -11.1695 0.6458 0.6458 1.8684 1.8684 2.4159 2.4159 3.0746 3.0746 4.7631 4.7631 k = 0.1974 0.1974-0.0000 ( 3185 PWs) bands (ev): -27.4791 -27.4791 -13.8739 -13.8739 -12.1047 -12.1047 -11.1694 -11.1694 0.6015 0.6015 1.8613 1.8613 2.3985 2.3985 3.1317 3.1317 4.7859 4.7859 k = 0.1842 0.1842-0.0000 ( 3187 PWs) bands (ev): -27.4791 -27.4791 -13.8736 -13.8736 -12.1042 -12.1042 -11.1693 -11.1693 0.5592 0.5592 1.8552 1.8552 2.3823 2.3823 3.1890 3.1890 4.8075 4.8075 k = 0.1711 0.1711-0.0000 ( 3181 PWs) bands (ev): -27.4792 -27.4792 -13.8733 -13.8733 -12.1036 -12.1036 -11.1692 -11.1692 0.5190 0.5190 1.8497 1.8497 2.3673 2.3673 3.2459 3.2459 4.8286 4.8286 k = 0.1579 0.1579-0.0000 ( 3177 PWs) bands (ev): -27.4792 -27.4792 -13.8731 -13.8731 -12.1031 -12.1031 -11.1692 -11.1692 0.4812 0.4812 1.8449 1.8449 2.3534 2.3534 3.3017 3.3017 4.8499 4.8499 k = 0.1447 0.1447-0.0000 ( 3181 PWs) bands (ev): -27.4792 -27.4792 -13.8729 -13.8729 -12.1027 -12.1027 -11.1691 -11.1691 0.4458 0.4458 1.8407 1.8407 2.3408 2.3408 3.3558 3.3558 4.8718 4.8718 k = 0.1316 0.1316-0.0000 ( 3185 PWs) bands (ev): -27.4792 -27.4792 -13.8726 -13.8726 -12.1022 -12.1022 -11.1690 -11.1690 0.4131 0.4131 1.8370 1.8370 2.3293 2.3293 3.4074 3.4074 4.8945 4.8945 k = 0.1184 0.1184-0.0000 ( 3187 PWs) bands (ev): -27.4792 -27.4792 -13.8724 -13.8724 -12.1018 -12.1018 -11.1689 -11.1689 0.3832 0.3832 1.8338 1.8338 2.3190 2.3190 3.4560 3.4560 4.9181 4.9181 k = 0.1053 0.1053-0.0000 ( 3185 PWs) bands (ev): -27.4792 -27.4792 -13.8722 -13.8722 -12.1014 -12.1014 -11.1688 -11.1688 0.3562 0.3562 1.8310 1.8310 2.3098 2.3098 3.5009 3.5009 4.9424 4.9424 k = 0.0921 0.0921-0.0000 ( 3179 PWs) bands (ev): -27.4792 -27.4792 -13.8721 -13.8721 -12.1011 -12.1011 -11.1688 -11.1688 0.3321 0.3321 1.8286 1.8286 2.3017 2.3017 3.5414 3.5414 4.9667 4.9667 k = 0.0789 0.0789-0.0000 ( 3177 PWs) bands (ev): -27.4792 -27.4792 -13.8719 -13.8719 -12.1008 -12.1008 -11.1687 -11.1687 0.3111 0.3111 1.8266 1.8266 2.2948 2.2948 3.5773 3.5773 4.9901 4.9901 k = 0.0658 0.0658-0.0000 ( 3177 PWs) bands (ev): -27.4792 -27.4792 -13.8718 -13.8718 -12.1005 -12.1005 -11.1687 -11.1687 0.2933 0.2933 1.8249 1.8249 2.2890 2.2890 3.6080 3.6080 5.0115 5.0115 k = 0.0526 0.0526-0.0000 ( 3179 PWs) bands (ev): -27.4793 -27.4793 -13.8717 -13.8717 -12.1003 -12.1003 -11.1686 -11.1686 0.2786 0.2786 1.8236 1.8236 2.2842 2.2842 3.6334 3.6334 5.0300 5.0300 k = 0.0395 0.0395-0.0000 ( 3171 PWs) bands (ev): -27.4793 -27.4793 -13.8716 -13.8716 -12.1001 -12.1001 -11.1686 -11.1686 0.2671 0.2671 1.8225 1.8225 2.2805 2.2805 3.6532 3.6532 5.0448 5.0448 k = 0.0263 0.0263-0.0000 ( 3167 PWs) bands (ev): -27.4793 -27.4793 -13.8716 -13.8716 -12.1000 -12.1000 -11.1686 -11.1686 0.2589 0.2589 1.8218 1.8218 2.2779 2.2779 3.6674 3.6674 5.0554 5.0554 k = 0.0132 0.0132-0.0000 ( 3171 PWs) bands (ev): -27.4793 -27.4793 -13.8715 -13.8715 -12.0999 -12.0999 -11.1686 -11.1686 0.2539 0.2539 1.8214 1.8214 2.2763 2.2763 3.6760 3.6760 5.0617 5.0617 k = 0.0000 0.0000 0.0000 ( 3161 PWs) bands (ev): -27.4793 -27.4793 -13.8715 -13.8715 -12.0999 -12.0999 -11.1686 -11.1686 0.2523 0.2523 1.8212 1.8212 2.2758 2.2758 3.6788 3.6788 5.0638 5.0638 k = 0.0000 0.0000 0.0000 ( 3161 PWs) bands (ev): -27.4793 -27.4793 -13.8715 -13.8715 -12.0999 -12.0999 -11.1686 -11.1686 0.2523 0.2523 1.8212 1.8212 2.2758 2.2758 3.6788 3.6788 5.0638 5.0638 k = 0.0000 0.0000 0.0184 ( 3173 PWs) bands (ev): -27.4790 -27.4790 -13.8716 -13.8716 -12.0996 -12.0996 -11.1710 -11.1710 0.2549 0.2549 1.8261 1.8261 2.2770 2.2770 3.6798 3.6798 5.0600 5.0600 k = 0.0000 0.0000 0.0368 ( 3173 PWs) bands (ev): -27.4781 -27.4781 -13.8720 -13.8720 -12.0986 -12.0986 -11.1782 -11.1782 0.2628 0.2628 1.8406 1.8406 2.2808 2.2808 3.6829 3.6829 5.0484 5.0484 k = 0.0000 0.0000 0.0552 ( 3181 PWs) bands (ev): -27.4767 -27.4767 -13.8727 -13.8727 -12.0969 -12.0969 -11.1902 -11.1902 0.2758 0.2758 1.8648 1.8648 2.2870 2.2870 3.6880 3.6880 5.0291 5.0291 k = 0.0000 0.0000 0.0737 ( 3181 PWs) bands (ev): -27.4746 -27.4746 -13.8736 -13.8736 -12.0946 -12.0946 -11.2068 -11.2068 0.2937 0.2937 1.8988 1.8988 2.2957 2.2957 3.6951 3.6951 5.0016 5.0016 k = 0.0000 0.0000 0.0921 ( 3189 PWs) bands (ev): -27.4721 -27.4721 -13.8748 -13.8748 -12.0916 -12.0916 -11.2278 -11.2278 0.3164 0.3164 1.9427 1.9427 2.3068 2.3068 3.7042 3.7042 4.9660 4.9660 k = 0.0000 0.0000 0.1105 ( 3189 PWs) bands (ev): -27.4689 -27.4689 -13.8764 -13.8764 -12.0880 -12.0880 -11.2531 -11.2531 0.3434 0.3434 1.9964 1.9964 2.3204 2.3204 3.7154 3.7154 4.9219 4.9219 k = 0.0000 0.0000 0.1289 ( 3189 PWs) bands (ev): -27.4653 -27.4653 -13.8783 -13.8783 -12.0838 -12.0838 -11.2823 -11.2823 0.3745 0.3745 2.0601 2.0601 2.3365 2.3365 3.7285 3.7285 4.8694 4.8694 k = 0.0000 0.0000 0.1473 ( 3185 PWs) bands (ev): -27.4611 -27.4611 -13.8806 -13.8806 -12.0790 -12.0790 -11.3153 -11.3153 0.4093 0.4093 2.1336 2.1336 2.3550 2.3550 3.7435 3.7435 4.8086 4.8086 k = 0.0000 0.0000 0.1657 ( 3193 PWs) bands (ev): -27.4564 -27.4564 -13.8834 -13.8834 -12.0735 -12.0735 -11.3516 -11.3516 0.4476 0.4476 2.2170 2.2170 2.3759 2.3759 3.7605 3.7605 4.7398 4.7398 k = 0.0000 0.0000 0.1841 ( 3189 PWs) bands (ev): -27.4512 -27.4512 -13.8866 -13.8866 -12.0676 -12.0676 -11.3909 -11.3909 0.4889 0.4889 2.3100 2.3100 2.3993 2.3993 3.7794 3.7794 4.6636 4.6636 k = 0.0000 0.0000 0.2026 ( 3193 PWs) bands (ev): -27.4455 -27.4455 -13.8904 -13.8904 -12.0610 -12.0610 -11.4329 -11.4329 0.5332 0.5332 2.4126 2.4126 2.4250 2.4250 3.8002 3.8002 4.5808 4.5808 k = 0.0000 0.0000 0.2210 ( 3185 PWs) bands (ev): -27.4394 -27.4394 -13.8948 -13.8948 -12.0540 -12.0540 -11.4772 -11.4772 0.5800 0.5800 2.4531 2.4531 2.5245 2.5245 3.8228 3.8228 4.4921 4.4921 k = 0.0000 0.0000 0.2394 ( 3185 PWs) bands (ev): -27.4329 -27.4329 -13.8998 -13.8998 -12.0464 -12.0464 -11.5234 -11.5234 0.6292 0.6292 2.4836 2.4836 2.6453 2.6453 3.8471 3.8471 4.3984 4.3984 k = 0.0000 0.0000 0.2578 ( 3189 PWs) bands (ev): -27.4259 -27.4259 -13.9056 -13.9056 -12.0384 -12.0384 -11.5711 -11.5711 0.6807 0.6808 2.5163 2.5163 2.7745 2.7745 3.8731 3.8731 4.3007 4.3007 k = 0.0000 0.0000 0.2762 ( 3165 PWs) bands (ev): -27.4186 -27.4186 -13.9121 -13.9121 -12.0300 -12.0300 -11.6199 -11.6199 0.7344 0.7344 2.5514 2.5514 2.9116 2.9116 3.9007 3.9007 4.1999 4.1999 k = 0.0000 0.0000 0.2946 ( 3165 PWs) bands (ev): -27.4110 -27.4110 -13.9195 -13.9195 -12.0211 -12.0211 -11.6694 -11.6694 0.7902 0.7902 2.5887 2.5887 3.0560 3.0560 3.9294 3.9294 4.0970 4.0970 k = 0.0000 0.0000 0.3130 ( 3181 PWs) bands (ev): -27.4030 -27.4030 -13.9278 -13.9278 -12.0119 -12.0119 -11.7192 -11.7192 0.8479 0.8479 2.6282 2.6282 3.2068 3.2068 3.9582 3.9582 3.9926 3.9926 k = 0.0000 0.0000 0.3314 ( 3173 PWs) bands (ev): -27.3948 -27.3948 -13.9370 -13.9370 -12.0024 -12.0024 -11.7691 -11.7691 0.9077 0.9077 2.6699 2.6699 3.3631 3.3631 3.8878 3.8878 3.9761 3.9761 k = 0.0000 0.0000 0.3499 ( 3165 PWs) bands (ev): -27.3863 -27.3863 -13.9473 -13.9473 -11.9926 -11.9926 -11.8185 -11.8185 0.9694 0.9694 2.7137 2.7137 3.5228 3.5228 3.7841 3.7841 3.9068 3.9068 k = 0.0000 0.0000 0.3683 ( 3165 PWs) bands (ev): -27.3776 -27.3776 -13.9585 -13.9585 -11.9826 -11.9826 -11.8673 -11.8673 1.0332 1.0332 2.7595 2.7595 3.6515 3.6515 3.7155 3.7155 3.8003 3.8003 k = 0.0000 0.0000 0.3867 ( 3161 PWs) bands (ev): -27.3688 -27.3688 -13.9709 -13.9709 -11.9723 -11.9723 -11.9150 -11.9150 1.0990 1.0990 2.8073 2.8073 3.5678 3.5678 3.6919 3.6919 3.8623 3.8623 k = 0.0000 0.0000 0.4051 ( 3169 PWs) bands (ev): -27.3598 -27.3598 -13.9843 -13.9843 -11.9619 -11.9619 -11.9614 -11.9614 1.1668 1.1668 2.8569 2.8569 3.4667 3.4667 3.5844 3.5844 4.0286 4.0286 k = 0.0000 0.0000 0.4235 ( 3169 PWs) bands (ev): -27.3507 -27.3507 -13.9988 -13.9988 -12.0063 -12.0063 -11.9514 -11.9514 1.2366 1.2366 2.9083 2.9083 3.3663 3.3663 3.4787 3.4787 4.1828 4.1944 k = 0.0000 0.0000 0.4419 ( 3177 PWs) bands (ev): -27.3416 -27.3416 -14.0143 -14.0143 -12.0494 -12.0494 -11.9408 -11.9408 1.3086 1.3086 2.9612 2.9612 3.2678 3.2678 3.3755 3.3755 4.2228 4.2228 k = 0.0000 0.0000 0.4603 ( 3177 PWs) bands (ev): -27.3324 -27.3324 -14.0308 -14.0308 -12.0905 -12.0905 -11.9302 -11.9302 1.3826 1.3826 3.0151 3.0151 3.1717 3.1717 3.2755 3.2755 4.2637 4.2637 k = 0.0000 0.0000 0.4788 ( 3157 PWs) bands (ev): -27.3233 -27.3233 -14.0482 -14.0482 -12.1295 -12.1295 -11.9197 -11.9197 1.4587 1.4587 3.0673 3.0673 3.0784 3.0784 3.1818 3.1818 4.3054 4.3054 k = 0.0000 0.0000 0.4972 ( 3161 PWs) bands (ev): -27.3143 -27.3143 -14.0665 -14.0665 -12.1663 -12.1663 -11.9092 -11.9092 1.5369 1.5369 2.9880 2.9880 3.0666 3.0666 3.1454 3.1454 4.3476 4.3476 k = 0.0000 0.0000 0.5156 ( 3149 PWs) bands (ev): -27.3054 -27.3054 -14.0855 -14.0855 -12.2009 -12.2009 -11.8988 -11.8988 1.6173 1.6173 2.9009 2.9009 2.9834 2.9834 3.1963 3.1963 4.3902 4.3902 k = 0.0000 0.0000 0.5340 ( 3153 PWs) bands (ev): -27.2966 -27.2966 -14.1051 -14.1051 -12.2330 -12.2330 -11.8886 -11.8886 1.6997 1.6997 2.8172 2.8172 2.8970 2.8970 3.2550 3.2550 4.4331 4.4331 k = 0.0000 0.0000 0.5524 ( 3149 PWs) bands (ev): -27.2880 -27.2880 -14.1251 -14.1251 -12.2628 -12.2628 -11.8787 -11.8787 1.7842 1.7842 2.7372 2.7372 2.8135 2.8135 3.3156 3.3156 4.4759 4.4759 k = 0.0000 0.0000 0.5708 ( 3148 PWs) bands (ev): -27.2797 -27.2797 -14.1454 -14.1454 -12.2903 -12.2903 -11.8690 -11.8690 1.8707 1.8707 2.6610 2.6610 2.7337 2.7337 3.3772 3.3772 4.5185 4.5185 k = 0.0000 0.0000 0.5892 ( 3148 PWs) bands (ev): -27.2716 -27.2716 -14.1658 -14.1658 -12.3155 -12.3155 -11.8596 -11.8596 1.9592 1.9592 2.5890 2.5890 2.6579 2.6579 3.4392 3.4392 4.5607 4.5607 k = 0.0000 0.0000 0.6077 ( 3140 PWs) bands (ev): -27.2638 -27.2638 -14.1860 -14.1860 -12.3384 -12.3384 -11.8505 -11.8505 2.0494 2.0494 2.5212 2.5212 2.5863 2.5863 3.5014 3.5014 4.6022 4.6022 k = 0.0000 0.0000 0.6261 ( 3148 PWs) bands (ev): -27.2564 -27.2564 -14.2059 -14.2059 -12.3592 -12.3592 -11.8419 -11.8419 2.1410 2.1410 2.4582 2.4582 2.5191 2.5191 3.5634 3.5634 4.6427 4.6427 k = 0.0000 0.0000 0.6445 ( 3148 PWs) bands (ev): -27.2494 -27.2494 -14.2254 -14.2254 -12.3779 -12.3779 -11.8338 -11.8338 2.2323 2.2323 2.4017 2.4017 2.4564 2.4564 3.6247 3.6247 4.6820 4.6820 k = 0.0000 0.0000 0.6629 ( 3160 PWs) bands (ev): -27.2428 -27.2428 -14.2441 -14.2441 -12.3946 -12.3946 -11.8261 -11.8261 2.3042 2.3042 2.3708 2.3708 2.3983 2.3983 3.6849 3.6849 4.7198 4.7198 k = 0.0000 0.0000 0.6813 ( 3160 PWs) bands (ev): -27.2367 -27.2367 -14.2619 -14.2619 -12.4095 -12.4095 -11.8189 -11.8189 2.2814 2.2814 2.3449 2.3449 2.4405 2.4405 3.7434 3.7434 4.7557 4.7557 k = 0.0000 0.0000 0.6997 ( 3144 PWs) bands (ev): -27.2310 -27.2310 -14.2786 -14.2786 -12.4226 -12.4226 -11.8123 -11.8123 2.2386 2.2386 2.2964 2.2964 2.5362 2.5362 3.7998 3.7998 4.7271 4.7272 k = 0.0000 0.0000 0.7181 ( 3152 PWs) bands (ev): -27.2259 -27.2259 -14.2941 -14.2941 -12.4340 -12.4340 -11.8063 -11.8063 2.1983 2.1983 2.2528 2.2528 2.6350 2.6350 3.8532 3.8532 4.6258 4.6258 k = 0.0000 0.0000 0.7366 ( 3152 PWs) bands (ev): -27.2213 -27.2213 -14.3081 -14.3081 -12.4438 -12.4438 -11.8010 -11.8010 2.1620 2.1620 2.2141 2.2141 2.7349 2.7349 3.9031 3.9031 4.5208 4.5208 k = 0.0000 0.0000 0.7550 ( 3156 PWs) bands (ev): -27.2173 -27.2173 -14.3205 -14.3205 -12.4521 -12.4521 -11.7963 -11.7963 2.1303 2.1303 2.1805 2.1805 2.8348 2.8348 3.9486 3.9486 4.4145 4.4145 k = 0.0000 0.0000 0.7734 ( 3156 PWs) bands (ev): -27.2138 -27.2138 -14.3313 -14.3313 -12.4590 -12.4590 -11.7922 -11.7922 2.1033 2.1033 2.1519 2.1519 2.9332 2.9332 3.9890 3.9890 4.3091 4.3091 k = 0.0000 0.0000 0.7918 ( 3164 PWs) bands (ev): -27.2110 -27.2110 -14.3403 -14.3403 -12.4645 -12.4645 -11.7889 -11.7889 2.0812 2.0812 2.1285 2.1285 3.0283 3.0283 4.0234 4.0234 4.2074 4.2074 k = 0.0000 0.0000 0.8102 ( 3172 PWs) bands (ev): -27.2088 -27.2088 -14.3474 -14.3474 -12.4688 -12.4688 -11.7863 -11.7863 2.0639 2.0639 2.1102 2.1102 3.1166 3.1166 4.0511 4.0511 4.1134 4.1134 k = 0.0000 0.0000 0.8286 ( 3172 PWs) bands (ev): -27.2072 -27.2072 -14.3525 -14.3525 -12.4718 -12.4718 -11.7845 -11.7845 2.0515 2.0515 2.0972 2.0972 3.1923 3.1923 4.0333 4.0333 4.0715 4.0715 k = 0.0000 0.0000 0.8470 ( 3172 PWs) bands (ev): -27.2062 -27.2062 -14.3555 -14.3555 -12.4736 -12.4736 -11.7833 -11.7833 2.0441 2.0441 2.0893 2.0893 3.2459 3.2459 3.9769 3.9769 4.0839 4.0839 k = 0.0000 0.0000 0.8655 ( 3164 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4741 -12.4741 -11.7830 -11.7830 2.0416 2.0416 2.0867 2.0867 3.2658 3.2658 3.9561 3.9561 4.0881 4.0881 k = 0.0000 0.0000 0.8655 ( 3164 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4741 -12.4741 -11.7830 -11.7830 2.0416 2.0416 2.0867 2.0867 3.2658 3.2658 3.9561 3.9561 4.0881 4.0881 k = 0.0000 0.0185 0.8655 ( 3176 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4742 -12.4742 -11.7830 -11.7830 2.0406 2.0406 2.0857 2.0857 3.2677 3.2677 3.9597 3.9597 4.0891 4.0891 k = 0.0000 0.0370 0.8655 ( 3172 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4742 -12.4742 -11.7830 -11.7830 2.0371 2.0371 2.0831 2.0831 3.2732 3.2732 3.9703 3.9703 4.0920 4.0920 k = 0.0000 0.0556 0.8655 ( 3170 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4742 -12.4742 -11.7831 -11.7831 2.0304 2.0304 2.0798 2.0798 3.2825 3.2825 3.9878 3.9878 4.0970 4.0970 k = 0.0000 0.0741 0.8655 ( 3162 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4742 -12.4742 -11.7832 -11.7832 2.0197 2.0197 2.0772 2.0772 3.2953 3.2953 4.0116 4.0116 4.1041 4.1041 k = 0.0000 0.0926 0.8655 ( 3154 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4743 -12.4743 -11.7833 -11.7833 2.0048 2.0048 2.0756 2.0756 3.3115 3.3115 4.0410 4.0410 4.1136 4.1136 k = 0.0000 0.1111 0.8655 ( 3156 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4744 -12.4744 -11.7835 -11.7835 1.9861 1.9861 2.0752 2.0752 3.3311 3.3311 4.0749 4.0749 4.1262 4.1262 k = 0.0000 0.1296 0.8655 ( 3154 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4744 -12.4744 -11.7837 -11.7837 1.9645 1.9645 2.0756 2.0756 3.3537 3.3537 4.1105 4.1105 4.1441 4.1441 k = 0.0000 0.1481 0.8655 ( 3158 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4745 -12.4745 -11.7839 -11.7839 1.9406 1.9406 2.0767 2.0767 3.3791 3.3791 4.1403 4.1403 4.1745 4.1745 k = 0.0000 0.1667 0.8655 ( 3166 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4746 -12.4746 -11.7841 -11.7841 1.9151 1.9151 2.0782 2.0782 3.4070 3.4070 4.1633 4.1633 4.2176 4.2176 k = 0.0000 0.1852 0.8655 ( 3166 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4747 -12.4747 -11.7844 -11.7844 1.8886 1.8886 2.0800 2.0800 3.4369 3.4369 4.1862 4.1862 4.2667 4.2667 k = 0.0000 0.2037 0.8655 ( 3162 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4748 -12.4748 -11.7846 -11.7846 1.8616 1.8616 2.0821 2.0821 3.4685 3.4685 4.2113 4.2113 4.3188 4.3188 k = 0.0000 0.2222 0.8655 ( 3154 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4749 -12.4749 -11.7849 -11.7849 1.8346 1.8346 2.0844 2.0844 3.5012 3.5012 4.2397 4.2397 4.3728 4.3728 k = 0.0000 0.2407 0.8655 ( 3158 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4750 -12.4750 -11.7852 -11.7852 1.8078 1.8078 2.0868 2.0868 3.5345 3.5345 4.2717 4.2717 4.4278 4.4278 k = 0.0000 0.2593 0.8655 ( 3158 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4751 -12.4751 -11.7854 -11.7854 1.7817 1.7817 2.0893 2.0893 3.5677 3.5677 4.3079 4.3079 4.4833 4.4833 k = 0.0000 0.2778 0.8655 ( 3158 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4752 -12.4752 -11.7857 -11.7857 1.7566 1.7566 2.0917 2.0917 3.6002 3.6002 4.3487 4.3487 4.5384 4.5384 k = 0.0000 0.2963 0.8655 ( 3166 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4753 -12.4753 -11.7860 -11.7860 1.7327 1.7327 2.0942 2.0942 3.6315 3.6315 4.3944 4.3944 4.5928 4.5928 k = 0.0000 0.3148 0.8655 ( 3166 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4754 -12.4754 -11.7862 -11.7862 1.7102 1.7102 2.0966 2.0966 3.6611 3.6611 4.4449 4.4449 4.6456 4.6456 k = 0.0000 0.3333 0.8655 ( 3168 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4755 -12.4755 -11.7865 -11.7865 1.6894 1.6894 2.0989 2.0989 3.6884 3.6884 4.5001 4.5001 4.6958 4.6959 k = 0.0000 0.3519 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4756 -12.4756 -11.7867 -11.7867 1.6703 1.6703 2.1011 2.1011 3.7131 3.7131 4.5587 4.5587 4.7282 4.7282 k = 0.0000 0.3704 0.8655 ( 3160 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4756 -12.4756 -11.7869 -11.7869 1.6532 1.6532 2.1031 2.1031 3.7351 3.7351 4.6168 4.6168 4.7293 4.7293 k = 0.0000 0.3889 0.8655 ( 3170 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4757 -12.4757 -11.7871 -11.7871 1.6381 1.6381 2.1049 2.1049 3.7542 3.7542 4.6595 4.6595 4.7472 4.7473 k = 0.0000 0.4074 0.8655 ( 3176 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4758 -12.4758 -11.7872 -11.7872 1.6252 1.6252 2.1065 2.1065 3.7703 3.7703 4.6728 4.6728 4.7952 4.7952 k = 0.0000 0.4259 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4758 -12.4758 -11.7874 -11.7874 1.6146 1.6146 2.1078 2.1078 3.7834 3.7834 4.6729 4.6729 4.8481 4.8481 k = 0.0000 0.4444 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7875 -11.7875 1.6062 1.6062 2.1088 2.1088 3.7935 3.7935 4.6703 4.6703 4.8867 4.8867 k = 0.0000 0.4630 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7875 -11.7875 1.6002 1.6002 2.1096 2.1096 3.8007 3.8007 4.6677 4.6677 4.9109 4.9109 k = 0.0000 0.4815 0.8655 ( 3168 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7876 -11.7876 1.5966 1.5966 2.1100 2.1100 3.8051 3.8051 4.6660 4.6660 4.9244 4.9244 k = 0.0000 0.5000 0.8655 ( 3160 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7876 -11.7876 1.5954 1.5954 2.1102 2.1102 3.8065 3.8065 4.6654 4.6654 4.9288 4.9288 k = 0.0000 0.5000 0.8655 ( 3160 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7876 -11.7876 1.5954 1.5954 2.1102 2.1102 3.8065 3.8065 4.6654 4.6654 4.9288 4.9288 k = 0.0185 0.5000 0.8655 ( 3168 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7876 -11.7876 1.5957 1.5957 2.1083 2.1083 3.8091 3.8091 4.6622 4.6622 4.9334 4.9334 k = 0.0370 0.5000 0.8655 ( 3164 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4760 -12.4760 -11.7877 -11.7877 1.5965 1.5965 2.1028 2.1028 3.8170 3.8170 4.6528 4.6528 4.9469 4.9469 k = 0.0556 0.5000 0.8655 ( 3168 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4760 -12.4760 -11.7877 -11.7877 1.5979 1.5979 2.0938 2.0938 3.8301 3.8301 4.6378 4.6378 4.9693 4.9693 k = 0.0741 0.5000 0.8655 ( 3176 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4760 -12.4760 -11.7879 -11.7879 1.5997 1.5997 2.0814 2.0814 3.8485 3.8485 4.6184 4.6184 5.0001 5.0001 k = 0.0926 0.5000 0.8655 ( 3184 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4761 -12.4761 -11.7880 -11.7880 1.6021 1.6021 2.0661 2.0661 3.8721 3.8721 4.5953 4.5953 5.0389 5.0389 k = 0.1111 0.5000 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4761 -12.4761 -11.7882 -11.7882 1.6050 1.6050 2.0482 2.0482 3.9008 3.9008 4.5697 4.5697 5.0852 5.0852 k = 0.1296 0.5000 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4762 -12.4762 -11.7883 -11.7883 1.6083 1.6083 2.0281 2.0281 3.9347 3.9347 4.5423 4.5423 5.1384 5.1384 k = 0.1481 0.5000 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4763 -12.4763 -11.7885 -11.7885 1.6119 1.6119 2.0062 2.0062 3.9736 3.9736 4.5139 4.5139 5.1978 5.1978 k = 0.1667 0.5000 0.8655 ( 3180 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4764 -12.4764 -11.7888 -11.7888 1.6160 1.6160 1.9830 1.9830 4.0176 4.0176 4.4850 4.4850 5.2318 5.2318 k = 0.1852 0.5000 0.8655 ( 3172 PWs) bands (ev): -27.2056 -27.2056 -14.3569 -14.3569 -12.4764 -12.4764 -11.7890 -11.7890 1.6203 1.6203 1.9589 1.9589 4.0664 4.0664 4.4562 4.4562 5.2335 5.2335 k = 0.2037 0.5000 0.8655 ( 3176 PWs) bands (ev): -27.2056 -27.2056 -14.3569 -14.3569 -12.4765 -12.4765 -11.7893 -11.7893 1.6248 1.6248 1.9342 1.9342 4.1199 4.1199 4.4281 4.4281 5.2352 5.2352 k = 0.2222 0.5000 0.8655 ( 3180 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4766 -12.4766 -11.7895 -11.7895 1.6296 1.6296 1.9094 1.9094 4.1778 4.1778 4.4011 4.4011 5.2370 5.2370 k = 0.2407 0.5000 0.8655 ( 3184 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4767 -12.4767 -11.7898 -11.7898 1.6344 1.6344 1.8848 1.8848 4.2389 4.2389 4.3764 4.3764 5.2390 5.2390 k = 0.2593 0.5000 0.8655 ( 3188 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4768 -12.4768 -11.7901 -11.7901 1.6392 1.6392 1.8608 1.8608 4.2964 4.2964 4.3611 4.3611 5.2411 5.2411 k = 0.2778 0.5000 0.8655 ( 3180 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4769 -12.4769 -11.7903 -11.7903 1.6440 1.6440 1.8375 1.8375 4.3093 4.3093 4.3960 4.3960 5.2434 5.2434 k = 0.2963 0.5000 0.8655 ( 3176 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4770 -12.4770 -11.7906 -11.7906 1.6487 1.6487 1.8154 1.8154 4.2921 4.2921 4.4666 4.4666 5.2460 5.2460 k = 0.3148 0.5000 0.8655 ( 3180 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4771 -12.4771 -11.7908 -11.7908 1.6531 1.6531 1.7947 1.7947 4.2724 4.2724 4.5451 4.5451 5.2488 5.2488 k = 0.3333 0.5000 0.8655 ( 3180 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4772 -12.4772 -11.7911 -11.7911 1.6571 1.6571 1.7755 1.7755 4.2536 4.2536 4.6277 4.6277 5.2522 5.2522 k = 0.3519 0.5000 0.8655 ( 3188 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4773 -12.4773 -11.7913 -11.7913 1.6607 1.6607 1.7582 1.7582 4.2363 4.2363 4.7131 4.7131 5.2562 5.2562 k = 0.3704 0.5000 0.8655 ( 3172 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4774 -12.4774 -11.7915 -11.7915 1.6637 1.6637 1.7429 1.7429 4.2207 4.2207 4.8001 4.8001 5.2615 5.2615 k = 0.3889 0.5000 0.8655 ( 3176 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4774 -12.4774 -11.7917 -11.7917 1.6659 1.6659 1.7300 1.7300 4.2070 4.2070 4.8868 4.8868 5.2688 5.2688 k = 0.4074 0.5000 0.8655 ( 3176 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4775 -12.4775 -11.7918 -11.7918 1.6672 1.6672 1.7196 1.7196 4.1953 4.1953 4.9700 4.9700 5.2800 5.2800 k = 0.4259 0.5000 0.8655 ( 3156 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4775 -12.4775 -11.7920 -11.7920 1.6673 1.6673 1.7119 1.7119 4.1857 4.1857 5.0444 5.0444 5.2981 5.2981 k = 0.4444 0.5000 0.8655 ( 3156 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7921 -11.7921 1.6666 1.6666 1.7067 1.7067 4.1781 4.1781 5.1027 5.1027 5.3267 5.3267 k = 0.4630 0.5000 0.8655 ( 3156 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7922 -11.7922 1.6653 1.6653 1.7037 1.7037 4.1727 4.1727 5.1399 5.1399 5.3644 5.3644 k = 0.4815 0.5000 0.8655 ( 3168 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7922 -11.7922 1.6643 1.6643 1.7022 1.7022 4.1694 4.1694 5.1588 5.1588 5.3988 5.3988 k = 0.5000 0.5000 0.8655 ( 3168 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7922 -11.7922 1.6639 1.6639 1.7018 1.7018 4.1684 4.1684 5.1643 5.1643 5.4129 5.4129 k = 0.5000 0.5000 0.8655 ( 3168 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7922 -11.7922 1.6639 1.6639 1.7018 1.7018 4.1684 4.1684 5.1643 5.1643 5.4129 5.4129 k = 0.4868 0.4868 0.8655 ( 3168 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7922 -11.7922 1.6643 1.6643 1.7022 1.7022 4.1694 4.1694 5.1589 5.1589 5.3982 5.3982 k = 0.4737 0.4737 0.8655 ( 3158 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7922 -11.7922 1.6656 1.6656 1.7035 1.7035 4.1727 4.1727 5.1432 5.1432 5.3572 5.3572 k = 0.4605 0.4605 0.8655 ( 3154 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7921 -11.7921 1.6677 1.6677 1.7057 1.7057 4.1781 4.1781 5.1183 5.1183 5.2972 5.2972 k = 0.4474 0.4474 0.8655 ( 3158 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4775 -12.4775 -11.7920 -11.7920 1.6706 1.6706 1.7088 1.7088 4.1855 4.1855 5.0859 5.0859 5.2250 5.2250 k = 0.4342 0.4342 0.8655 ( 3172 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4775 -12.4775 -11.7918 -11.7918 1.6742 1.6742 1.7129 1.7129 4.1948 4.1948 5.0472 5.0472 5.1460 5.1460 k = 0.4211 0.4211 0.8655 ( 3174 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4774 -12.4774 -11.7917 -11.7917 1.6786 1.6786 1.7179 1.7179 4.2058 4.2058 5.0028 5.0028 5.0646 5.0646 k = 0.4079 0.4079 0.8655 ( 3166 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4774 -12.4774 -11.7915 -11.7915 1.6837 1.6837 1.7240 1.7240 4.2181 4.2181 4.9488 4.9488 4.9885 4.9885 k = 0.3947 0.3947 0.8655 ( 3162 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4773 -12.4773 -11.7913 -11.7913 1.6895 1.6895 1.7311 1.7311 4.2312 4.2312 4.8768 4.8768 4.9290 4.9290 k = 0.3816 0.3816 0.8655 ( 3158 PWs) bands (ev): -27.2056 -27.2056 -14.3571 -14.3571 -12.4772 -12.4772 -11.7910 -11.7910 1.6959 1.6959 1.7392 1.7392 4.2443 4.2443 4.7965 4.7965 4.8787 4.8787 k = 0.3684 0.3684 0.8655 ( 3166 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4771 -12.4771 -11.7907 -11.7907 1.7030 1.7030 1.7484 1.7484 4.2562 4.2562 4.7175 4.7175 4.8308 4.8308 k = 0.3553 0.3553 0.8655 ( 3174 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4770 -12.4770 -11.7905 -11.7905 1.7108 1.7108 1.7585 1.7585 4.2643 4.2643 4.6441 4.6441 4.7841 4.7841 k = 0.3421 0.3421 0.8655 ( 3170 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4769 -12.4769 -11.7901 -11.7901 1.7193 1.7193 1.7696 1.7696 4.2644 4.2644 4.5809 4.5809 4.7390 4.7390 k = 0.3289 0.3289 0.8655 ( 3174 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4767 -12.4767 -11.7898 -11.7898 1.7285 1.7285 1.7816 1.7816 4.2503 4.2503 4.5341 4.5341 4.6959 4.6959 k = 0.3158 0.3158 0.8655 ( 3170 PWs) bands (ev): -27.2056 -27.2056 -14.3570 -14.3570 -12.4766 -12.4766 -11.7895 -11.7895 1.7385 1.7385 1.7943 1.7943 4.2175 4.2175 4.5075 4.5075 4.6558 4.6558 k = 0.3026 0.3026 0.8655 ( 3166 PWs) bands (ev): -27.2056 -27.2056 -14.3569 -14.3569 -12.4765 -12.4765 -11.7891 -11.7891 1.7492 1.7492 1.8078 1.8078 4.1681 4.1681 4.4968 4.4968 4.6212 4.6212 k = 0.2895 0.2895 0.8655 ( 3166 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4763 -12.4763 -11.7888 -11.7888 1.7608 1.7608 1.8219 1.8219 4.1089 4.1089 4.4901 4.4901 4.5972 4.5972 k = 0.2763 0.2763 0.8655 ( 3164 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4762 -12.4762 -11.7884 -11.7884 1.7731 1.7731 1.8365 1.8365 4.0452 4.0452 4.4751 4.4751 4.5908 4.5908 k = 0.2632 0.2632 0.8655 ( 3164 PWs) bands (ev): -27.2057 -27.2057 -14.3569 -14.3569 -12.4760 -12.4760 -11.7880 -11.7880 1.7862 1.7862 1.8516 1.8516 3.9804 3.9804 4.4499 4.4499 4.6007 4.6007 k = 0.2500 0.2500 0.8655 ( 3164 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7876 -11.7876 1.8002 1.8002 1.8670 1.8670 3.9162 3.9162 4.4197 4.4197 4.6198 4.6198 k = 0.2368 0.2368 0.8655 ( 3176 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4758 -12.4758 -11.7872 -11.7872 1.8148 1.8148 1.8827 1.8827 3.8535 3.8535 4.3883 4.3883 4.6433 4.6433 k = 0.2237 0.2237 0.8655 ( 3168 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4756 -12.4756 -11.7869 -11.7869 1.8301 1.8301 1.8985 1.8985 3.7930 3.7930 4.3573 4.3573 4.6689 4.6689 k = 0.2105 0.2105 0.8655 ( 3172 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4755 -12.4755 -11.7865 -11.7865 1.8461 1.8461 1.9144 1.9144 3.7350 3.7350 4.3272 4.3272 4.6953 4.6954 k = 0.1974 0.1974 0.8655 ( 3168 PWs) bands (ev): -27.2058 -27.2058 -14.3568 -14.3568 -12.4753 -12.4753 -11.7861 -11.7861 1.8626 1.8626 1.9302 1.9302 3.6799 3.6799 4.2986 4.2986 4.6590 4.6590 k = 0.1842 0.1842 0.8655 ( 3166 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4752 -12.4752 -11.7857 -11.7857 1.8794 1.8794 1.9458 1.9458 3.6278 3.6278 4.2715 4.2715 4.5788 4.5788 k = 0.1711 0.1711 0.8655 ( 3162 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4751 -12.4751 -11.7854 -11.7854 1.8965 1.8965 1.9612 1.9612 3.5790 3.5790 4.2461 4.2461 4.5020 4.5020 k = 0.1579 0.1579 0.8655 ( 3162 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4749 -12.4749 -11.7851 -11.7851 1.9137 1.9137 1.9761 1.9761 3.5334 3.5334 4.2223 4.2223 4.4290 4.4290 k = 0.1447 0.1447 0.8655 ( 3162 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4748 -12.4748 -11.7848 -11.7848 1.9308 1.9308 1.9906 1.9906 3.4912 3.4912 4.2003 4.2003 4.3602 4.3602 k = 0.1316 0.1316 0.8655 ( 3158 PWs) bands (ev): -27.2058 -27.2058 -14.3567 -14.3567 -12.4747 -12.4747 -11.7845 -11.7845 1.9475 1.9475 2.0046 2.0046 3.4525 3.4525 4.1800 4.1800 4.2958 4.2958 k = 0.1184 0.1184 0.8655 ( 3158 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4746 -12.4746 -11.7842 -11.7842 1.9636 1.9636 2.0179 2.0179 3.4173 3.4173 4.1610 4.1610 4.2366 4.2366 k = 0.1053 0.1053 0.8655 ( 3160 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4745 -12.4745 -11.7839 -11.7839 1.9787 1.9787 2.0304 2.0304 3.3857 3.3857 4.1422 4.1422 4.1842 4.1842 k = 0.0921 0.0921 0.8655 ( 3160 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4744 -12.4744 -11.7837 -11.7837 1.9928 1.9928 2.0421 2.0421 3.3577 3.3577 4.1170 4.1170 4.1453 4.1453 k = 0.0789 0.0789 0.8655 ( 3152 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4744 -12.4744 -11.7835 -11.7835 2.0053 2.0053 2.0528 2.0528 3.3334 3.3334 4.0801 4.0801 4.1257 4.1257 k = 0.0658 0.0658 0.8655 ( 3148 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4743 -12.4743 -11.7833 -11.7833 2.0162 2.0162 2.0624 2.0624 3.3128 3.3128 4.0439 4.0439 4.1134 4.1134 k = 0.0526 0.0526 0.8655 ( 3156 PWs) bands (ev): -27.2058 -27.2058 -14.3566 -14.3566 -12.4742 -12.4742 -11.7832 -11.7832 2.0253 2.0253 2.0707 2.0707 3.2959 3.2959 4.0130 4.0130 4.1040 4.1040 k = 0.0395 0.0395 0.8655 ( 3168 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4742 -12.4742 -11.7831 -11.7831 2.0324 2.0324 2.0775 2.0775 3.2827 3.2827 3.9884 3.9884 4.0970 4.0970 k = 0.0263 0.0263 0.8655 ( 3172 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4742 -12.4742 -11.7830 -11.7830 2.0375 2.0375 2.0826 2.0826 3.2733 3.2733 3.9705 3.9705 4.0920 4.0920 k = 0.0132 0.0132 0.8655 ( 3172 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4742 -12.4742 -11.7830 -11.7830 2.0406 2.0406 2.0857 2.0857 3.2677 3.2677 3.9597 3.9597 4.0891 4.0891 k = 0.0000 0.0000 0.8655 ( 3164 PWs) bands (ev): -27.2059 -27.2059 -14.3566 -14.3566 -12.4741 -12.4741 -11.7830 -11.7830 2.0416 2.0416 2.0867 2.0867 3.2658 3.2658 3.9561 3.9561 4.0881 4.0881 k = 0.0000 0.5000-0.0000 ( 3166 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1070 -12.1070 -11.1698 -11.1698 0.8873 0.8873 2.0094 2.0094 2.1082 2.1082 3.1459 3.1459 3.8172 3.8172 k = 0.0000 0.5000 0.0184 ( 3166 PWs) bands (ev): -27.4787 -27.4787 -13.8751 -13.8751 -12.1067 -12.1067 -11.1723 -11.1723 0.8913 0.8913 2.0128 2.0128 2.1088 2.1088 3.1470 3.1470 3.8182 3.8182 k = 0.0000 0.5000 0.0368 ( 3174 PWs) bands (ev): -27.4779 -27.4779 -13.8755 -13.8755 -12.1057 -12.1057 -11.1795 -11.1795 0.9030 0.9030 2.0231 2.0231 2.1108 2.1108 3.1504 3.1504 3.8215 3.8215 k = 0.0000 0.5000 0.0552 ( 3174 PWs) bands (ev): -27.4764 -27.4764 -13.8762 -13.8762 -12.1040 -12.1040 -11.1915 -11.1915 0.9224 0.9224 2.0403 2.0403 2.1142 2.1142 3.1561 3.1561 3.8269 3.8269 k = 0.0000 0.5000 0.0737 ( 3178 PWs) bands (ev): -27.4744 -27.4744 -13.8771 -13.8771 -12.1016 -12.1016 -11.2080 -11.2080 0.9489 0.9489 2.0642 2.0642 2.1194 2.1194 3.1640 3.1640 3.8345 3.8345 k = 0.0000 0.5000 0.0921 ( 3182 PWs) bands (ev): -27.4719 -27.4719 -13.8783 -13.8783 -12.0987 -12.0987 -11.2291 -11.2291 0.9823 0.9823 2.0935 2.0935 2.1278 2.1278 3.1742 3.1742 3.8443 3.8443 k = 0.0000 0.5000 0.1105 ( 3182 PWs) bands (ev): -27.4687 -27.4687 -13.8798 -13.8798 -12.0950 -12.0950 -11.2543 -11.2543 1.0217 1.0217 2.1185 2.1185 2.1496 2.1496 3.1867 3.1867 3.8562 3.8562 k = 0.0000 0.5000 0.1289 ( 3178 PWs) bands (ev): -27.4651 -27.4651 -13.8817 -13.8817 -12.0908 -12.0908 -11.2835 -11.2835 1.0665 1.0665 2.1307 2.1307 2.1935 2.1935 3.2014 3.2014 3.8703 3.8703 k = 0.0000 0.5000 0.1473 ( 3172 PWs) bands (ev): -27.4609 -27.4609 -13.8839 -13.8839 -12.0859 -12.0859 -11.3165 -11.3165 1.1160 1.1160 2.1399 2.1399 2.2501 2.2501 3.2182 3.2182 3.8865 3.8865 k = 0.0000 0.5000 0.1657 ( 3176 PWs) bands (ev): -27.4562 -27.4562 -13.8866 -13.8866 -12.0804 -12.0804 -11.3528 -11.3528 1.1692 1.1692 2.1488 2.1488 2.3168 2.3168 3.2373 3.2373 3.9049 3.9049 k = 0.0000 0.5000 0.1841 ( 3172 PWs) bands (ev): -27.4510 -27.4510 -13.8898 -13.8898 -12.0744 -12.0744 -11.3921 -11.3921 1.2255 1.2255 2.1579 2.1579 2.3935 2.3935 3.2586 3.2586 3.9254 3.9254 k = 0.0000 0.5000 0.2026 ( 3176 PWs) bands (ev): -27.4453 -27.4453 -13.8935 -13.8935 -12.0678 -12.0678 -11.4341 -11.4341 1.2841 1.2841 2.1670 2.1670 2.4802 2.4802 3.2820 3.2820 3.9480 3.9480 k = 0.0000 0.5000 0.2210 ( 3168 PWs) bands (ev): -27.4392 -27.4392 -13.8979 -13.8979 -12.0607 -12.0607 -11.4783 -11.4783 1.3443 1.3443 2.1761 2.1761 2.5771 2.5771 3.3075 3.3075 3.9728 3.9728 k = 0.0000 0.5000 0.2394 ( 3166 PWs) bands (ev): -27.4326 -27.4326 -13.9028 -13.9028 -12.0531 -12.0531 -11.5245 -11.5245 1.4056 1.4056 2.1849 2.1849 2.6840 2.6840 3.3352 3.3352 3.9997 3.9997 k = 0.0000 0.5000 0.2578 ( 3166 PWs) bands (ev): -27.4257 -27.4257 -13.9085 -13.9085 -12.0451 -12.0451 -11.5722 -11.5722 1.4678 1.4678 2.1931 2.1931 2.8005 2.8005 3.3649 3.3649 4.0288 4.0288 k = 0.0000 0.5000 0.2762 ( 3164 PWs) bands (ev): -27.4184 -27.4184 -13.9150 -13.9150 -12.0366 -12.0366 -11.6210 -11.6210 1.5306 1.5306 2.2003 2.2003 2.9263 2.9263 3.3966 3.3966 4.0602 4.0602 k = 0.0000 0.5000 0.2946 ( 3164 PWs) bands (ev): -27.4107 -27.4107 -13.9223 -13.9223 -12.0277 -12.0277 -11.6705 -11.6705 1.5940 1.5940 2.2063 2.2063 3.0605 3.0605 3.4303 3.4303 4.0939 4.0939 k = 0.0000 0.5000 0.3130 ( 3168 PWs) bands (ev): -27.4028 -27.4028 -13.9305 -13.9305 -12.0184 -12.0184 -11.7204 -11.7204 1.6578 1.6578 2.2108 2.2108 3.2021 3.2021 3.4660 3.4660 4.1301 4.1301 k = 0.0000 0.5000 0.3314 ( 3168 PWs) bands (ev): -27.3946 -27.3946 -13.9396 -13.9396 -12.0088 -12.0088 -11.7702 -11.7702 1.7222 1.7222 2.2132 2.2132 3.3497 3.3497 3.5040 3.5040 4.1301 4.1301 k = 0.0000 0.5000 0.3499 ( 3164 PWs) bands (ev): -27.3861 -27.3861 -13.9497 -13.9497 -11.9990 -11.9990 -11.8196 -11.8196 1.7873 1.7873 2.2134 2.2134 3.4980 3.4980 3.5476 3.5476 4.0061 4.0061 k = 0.0000 0.5000 0.3683 ( 3160 PWs) bands (ev): -27.3774 -27.3774 -13.9609 -13.9609 -11.9889 -11.9889 -11.8683 -11.8683 1.8531 1.8531 2.2109 2.2109 3.5779 3.5779 3.6633 3.6633 3.8850 3.8850 k = 0.0000 0.5000 0.3867 ( 3162 PWs) bands (ev): -27.3686 -27.3686 -13.9731 -13.9731 -11.9787 -11.9787 -11.9160 -11.9160 1.9197 1.9197 2.2056 2.2056 3.6205 3.6205 3.7653 3.7653 3.8188 3.8188 k = 0.0000 0.5000 0.4051 ( 3154 PWs) bands (ev): -27.3596 -27.3596 -13.9864 -13.9864 -11.9701 -11.9701 -11.9605 -11.9605 1.9870 1.9870 2.1974 2.1974 3.6333 3.6333 3.6826 3.6826 3.9657 3.9657 k = 0.0000 0.5000 0.4235 ( 3148 PWs) bands (ev): -27.3505 -27.3505 -14.0008 -14.0008 -12.0079 -12.0079 -11.9571 -11.9571 2.0540 2.0540 2.1872 2.1872 3.5320 3.5320 3.7170 3.7170 4.1009 4.1009 k = 0.0000 0.5000 0.4419 ( 3144 PWs) bands (ev): -27.3414 -27.3414 -14.0162 -14.0162 -12.0508 -12.0508 -11.9466 -11.9466 2.1145 2.1145 2.1812 2.1812 3.4239 3.4239 3.7627 3.7627 4.2143 4.2143 k = 0.0000 0.5000 0.4603 ( 3142 PWs) bands (ev): -27.3322 -27.3322 -14.0326 -14.0326 -12.0920 -12.0920 -11.9359 -11.9359 2.1325 2.1325 2.2157 2.2157 3.3186 3.3186 3.8103 3.8103 4.3040 4.3040 k = 0.0000 0.5000 0.4788 ( 3150 PWs) bands (ev): -27.3231 -27.3231 -14.0499 -14.0499 -12.1310 -12.1310 -11.9253 -11.9253 2.1158 2.1158 2.2828 2.2828 3.2167 3.2167 3.8591 3.8591 4.3762 4.3762 k = 0.0000 0.5000 0.4972 ( 3146 PWs) bands (ev): -27.3141 -27.3141 -14.0681 -14.0681 -12.1678 -12.1678 -11.9148 -11.9148 2.0914 2.0914 2.3560 2.3560 3.1187 3.1187 3.9090 3.9090 4.4381 4.4381 k = 0.0000 0.5000 0.5156 ( 3142 PWs) bands (ev): -27.3052 -27.3052 -14.0869 -14.0869 -12.2024 -12.2024 -11.9043 -11.9043 2.0632 2.0632 2.4316 2.4316 3.0248 3.0248 3.9596 3.9596 4.4942 4.4943 k = 0.0000 0.5000 0.5340 ( 3138 PWs) bands (ev): -27.2964 -27.2964 -14.1064 -14.1064 -12.2346 -12.2346 -11.8941 -11.8941 2.0323 2.0323 2.5088 2.5088 2.9353 2.9353 4.0108 4.0108 4.5471 4.5471 k = 0.0000 0.5000 0.5524 ( 3144 PWs) bands (ev): -27.2878 -27.2878 -14.1263 -14.1263 -12.2644 -12.2644 -11.8840 -11.8840 1.9993 1.9993 2.5868 2.5868 2.8510 2.8510 4.0623 4.0623 4.5977 4.5977 k = 0.0000 0.5000 0.5708 ( 3148 PWs) bands (ev): -27.2795 -27.2795 -14.1465 -14.1465 -12.2919 -12.2919 -11.8743 -11.8743 1.9650 1.9650 2.6613 2.6613 2.7760 2.7760 4.1139 4.1139 4.6467 4.6467 k = 0.0000 0.5000 0.5892 ( 3148 PWs) bands (ev): -27.2714 -27.2714 -14.1668 -14.1668 -12.3171 -12.3171 -11.8648 -11.8648 1.9299 1.9299 2.6732 2.6732 2.7694 2.7694 4.1654 4.1654 4.6941 4.6941 k = 0.0000 0.5000 0.6077 ( 3140 PWs) bands (ev): -27.2637 -27.2637 -14.1869 -14.1869 -12.3401 -12.3401 -11.8557 -11.8557 1.8946 1.8946 2.6095 2.6095 2.8442 2.8442 4.2164 4.2164 4.7398 4.7398 k = 0.0000 0.5000 0.6261 ( 3152 PWs) bands (ev): -27.2563 -27.2563 -14.2068 -14.2068 -12.3609 -12.3609 -11.8470 -11.8470 1.8595 1.8595 2.5433 2.5433 2.9272 2.9272 4.2666 4.2666 4.7835 4.7835 k = 0.0000 0.5000 0.6445 ( 3152 PWs) bands (ev): -27.2493 -27.2493 -14.2261 -14.2261 -12.3796 -12.3796 -11.8388 -11.8388 1.8252 1.8252 2.4807 2.4807 3.0122 3.0122 4.3157 4.3157 4.8251 4.8251 k = 0.0000 0.5000 0.6629 ( 3152 PWs) bands (ev): -27.2427 -27.2427 -14.2447 -14.2447 -12.3964 -12.3964 -11.8311 -11.8311 1.7922 1.7922 2.4225 2.4225 3.0982 3.0982 4.3633 4.3633 4.8644 4.8644 k = 0.0000 0.5000 0.6813 ( 3160 PWs) bands (ev): -27.2365 -27.2365 -14.2625 -14.2625 -12.4112 -12.4112 -11.8239 -11.8239 1.7607 1.7607 2.3690 2.3690 3.1845 3.1845 4.4090 4.4090 4.9009 4.9009 k = 0.0000 0.5000 0.6997 ( 3162 PWs) bands (ev): -27.2309 -27.2309 -14.2791 -14.2791 -12.4243 -12.4243 -11.8172 -11.8172 1.7313 1.7313 2.3203 2.3203 3.2705 3.2705 4.4523 4.4523 4.9338 4.9338 k = 0.0000 0.5000 0.7181 ( 3158 PWs) bands (ev): -27.2257 -27.2257 -14.2945 -14.2945 -12.4357 -12.4357 -11.8112 -11.8112 1.7041 1.7041 2.2765 2.2765 3.3556 3.3556 4.4929 4.4929 4.9622 4.9622 k = 0.0000 0.5000 0.7366 ( 3170 PWs) bands (ev): -27.2211 -27.2211 -14.3085 -14.3085 -12.4455 -12.4455 -11.8058 -11.8058 1.6795 1.6795 2.2377 2.2377 3.4388 3.4388 4.5302 4.5303 4.9844 4.9844 k = 0.0000 0.5000 0.7550 ( 3166 PWs) bands (ev): -27.2171 -27.2171 -14.3209 -14.3209 -12.4538 -12.4538 -11.8010 -11.8010 1.6578 1.6578 2.2040 2.2040 3.5189 3.5189 4.5639 4.5639 4.9986 4.9986 k = 0.0000 0.5000 0.7734 ( 3166 PWs) bands (ev): -27.2137 -27.2137 -14.3317 -14.3317 -12.4607 -12.4607 -11.7970 -11.7970 1.6391 1.6391 2.1754 2.1754 3.5942 3.5942 4.5934 4.5934 5.0021 5.0021 k = 0.0000 0.5000 0.7918 ( 3166 PWs) bands (ev): -27.2108 -27.2108 -14.3406 -14.3406 -12.4663 -12.4663 -11.7936 -11.7936 1.6235 1.6235 2.1520 2.1520 3.6626 3.6626 4.6184 4.6184 4.9934 4.9934 k = 0.0000 0.5000 0.8102 ( 3164 PWs) bands (ev): -27.2086 -27.2086 -14.3477 -14.3477 -12.4705 -12.4705 -11.7910 -11.7910 1.6113 1.6113 2.1337 2.1337 3.7214 3.7214 4.6385 4.6385 4.9747 4.9747 k = 0.0000 0.5000 0.8286 ( 3172 PWs) bands (ev): -27.2070 -27.2070 -14.3527 -14.3527 -12.4735 -12.4735 -11.7891 -11.7891 1.6025 1.6025 2.1207 2.1207 3.7671 3.7671 4.6532 4.6532 4.9526 4.9526 k = 0.0000 0.5000 0.8470 ( 3164 PWs) bands (ev): -27.2060 -27.2060 -14.3558 -14.3558 -12.4753 -12.4753 -11.7880 -11.7880 1.5972 1.5972 2.1128 2.1128 3.7964 3.7964 4.6623 4.6623 4.9353 4.9353 k = 0.0000 0.5000 0.8655 ( 3160 PWs) bands (ev): -27.2057 -27.2057 -14.3568 -14.3568 -12.4759 -12.4759 -11.7876 -11.7876 1.5954 1.5954 2.1102 2.1102 3.8065 3.8065 4.6654 4.6654 4.9288 4.9288 k = 0.5000 0.5000-0.0000 ( 3184 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1139 -12.1139 -11.1711 -11.1711 1.3260 1.3260 2.1349 2.1349 2.7955 2.7955 2.9621 2.9621 3.5122 3.5122 k = 0.5000 0.5000 0.0184 ( 3176 PWs) bands (ev): -27.4785 -27.4785 -13.8786 -13.8786 -12.1135 -12.1135 -11.1735 -11.1735 1.3319 1.3319 2.1362 2.1362 2.7956 2.7956 2.9621 2.9621 3.5136 3.5136 k = 0.5000 0.5000 0.0368 ( 3172 PWs) bands (ev): -27.4777 -27.4777 -13.8789 -13.8789 -12.1125 -12.1125 -11.1807 -11.1807 1.3497 1.3497 2.1401 2.1401 2.7957 2.7957 2.9620 2.9620 3.5179 3.5179 k = 0.5000 0.5000 0.0552 ( 3188 PWs) bands (ev): -27.4762 -27.4762 -13.8795 -13.8795 -12.1108 -12.1108 -11.1927 -11.1927 1.3792 1.3792 2.1467 2.1467 2.7958 2.7958 2.9619 2.9619 3.5251 3.5251 k = 0.5000 0.5000 0.0737 ( 3180 PWs) bands (ev): -27.4742 -27.4742 -13.8804 -13.8804 -12.1085 -12.1085 -11.2093 -11.2093 1.4203 1.4203 2.1558 2.1558 2.7958 2.7958 2.9617 2.9617 3.5352 3.5352 k = 0.5000 0.5000 0.0921 ( 3180 PWs) bands (ev): -27.4716 -27.4716 -13.8816 -13.8816 -12.1055 -12.1055 -11.2303 -11.2303 1.4727 1.4727 2.1675 2.1675 2.7957 2.7957 2.9612 2.9612 3.5481 3.5481 k = 0.5000 0.5000 0.1105 ( 3180 PWs) bands (ev): -27.4685 -27.4685 -13.8831 -13.8831 -12.1018 -12.1018 -11.2555 -11.2555 1.5363 1.5363 2.1819 2.1819 2.7954 2.7954 2.9602 2.9602 3.5641 3.5641 k = 0.5000 0.5000 0.1289 ( 3188 PWs) bands (ev): -27.4648 -27.4648 -13.8849 -13.8849 -12.0975 -12.0975 -11.2848 -11.2848 1.6106 1.6106 2.1988 2.1988 2.7946 2.7946 2.9587 2.9587 3.5830 3.5830 k = 0.5000 0.5000 0.1473 ( 3172 PWs) bands (ev): -27.4606 -27.4606 -13.8872 -13.8872 -12.0926 -12.0926 -11.3177 -11.3177 1.6953 1.6953 2.2183 2.2183 2.7932 2.7932 2.9563 2.9563 3.6049 3.6049 k = 0.5000 0.5000 0.1657 ( 3164 PWs) bands (ev): -27.4559 -27.4559 -13.8898 -13.8898 -12.0871 -12.0871 -11.3539 -11.3539 1.7899 1.7899 2.2404 2.2404 2.7911 2.7911 2.9528 2.9528 3.6299 3.6299 k = 0.5000 0.5000 0.1841 ( 3164 PWs) bands (ev): -27.4507 -27.4507 -13.8929 -13.8929 -12.0810 -12.0810 -11.3932 -11.3932 1.8938 1.8938 2.2651 2.2651 2.7880 2.7880 2.9480 2.9480 3.6581 3.6581 k = 0.5000 0.5000 0.2026 ( 3172 PWs) bands (ev): -27.4451 -27.4451 -13.8966 -13.8966 -12.0744 -12.0744 -11.4352 -11.4352 2.0064 2.0064 2.2923 2.2923 2.7838 2.7838 2.9414 2.9414 3.6897 3.6897 k = 0.5000 0.5000 0.2210 ( 3172 PWs) bands (ev): -27.4390 -27.4390 -13.9009 -13.9009 -12.0673 -12.0673 -11.4795 -11.4795 2.1268 2.1268 2.3220 2.3220 2.7784 2.7784 2.9329 2.9329 3.7246 3.7246 k = 0.5000 0.5000 0.2394 ( 3164 PWs) bands (ev): -27.4324 -27.4324 -13.9058 -13.9058 -12.0596 -12.0596 -11.5257 -11.5257 2.2538 2.2538 2.3542 2.3542 2.7721 2.7721 2.9219 2.9219 3.7633 3.7633 k = 0.5000 0.5000 0.2578 ( 3152 PWs) bands (ev): -27.4255 -27.4255 -13.9114 -13.9114 -12.0515 -12.0515 -11.5733 -11.5733 2.3853 2.3853 2.3889 2.3889 2.7660 2.7660 2.9082 2.9082 3.8058 3.8058 k = 0.5000 0.5000 0.2762 ( 3152 PWs) bands (ev): -27.4182 -27.4182 -13.9177 -13.9177 -12.0429 -12.0429 -11.6221 -11.6221 2.4261 2.4261 2.5155 2.5155 2.7644 2.7644 2.8914 2.8914 3.8527 3.8527 k = 0.5000 0.5000 0.2946 ( 3152 PWs) bands (ev): -27.4105 -27.4105 -13.9250 -13.9250 -12.0340 -12.0340 -11.6717 -11.6717 2.4657 2.4657 2.6215 2.6215 2.7889 2.7889 2.8713 2.8713 3.9044 3.9044 k = 0.5000 0.5000 0.3130 ( 3152 PWs) bands (ev): -27.4026 -27.4026 -13.9331 -13.9331 -12.0246 -12.0246 -11.7215 -11.7215 2.5076 2.5076 2.6582 2.6582 2.8474 2.8474 2.8832 2.8832 3.9616 3.9616 k = 0.5000 0.5000 0.3314 ( 3160 PWs) bands (ev): -27.3944 -27.3944 -13.9421 -13.9421 -12.0150 -12.0150 -11.7714 -11.7714 2.5519 2.5519 2.6512 2.6512 2.8198 2.8198 3.0198 3.0198 4.0252 4.0252 k = 0.5000 0.5000 0.3499 ( 3172 PWs) bands (ev): -27.3859 -27.3859 -13.9521 -13.9521 -12.0050 -12.0050 -11.8209 -11.8209 2.5983 2.5983 2.6304 2.6304 2.7884 2.7884 3.1667 3.1667 4.0965 4.0965 k = 0.5000 0.5000 0.3683 ( 3172 PWs) bands (ev): -27.3772 -27.3772 -13.9632 -13.9632 -11.9949 -11.9949 -11.8697 -11.8697 2.6028 2.6028 2.6464 2.6464 2.7537 2.7537 3.3146 3.3146 4.1770 4.1770 k = 0.5000 0.5000 0.3867 ( 3180 PWs) bands (ev): -27.3684 -27.3684 -13.9753 -13.9753 -11.9845 -11.9845 -11.9174 -11.9174 2.5705 2.5705 2.6894 2.6894 2.7225 2.7225 3.4590 3.4590 4.2685 4.2685 k = 0.5000 0.5000 0.4051 ( 3180 PWs) bands (ev): -27.3594 -27.3594 -13.9885 -13.9885 -11.9739 -11.9739 -11.9639 -11.9639 2.5341 2.5341 2.6661 2.6661 2.7563 2.7563 3.5965 3.5965 4.3726 4.3726 k = 0.5000 0.5000 0.4235 ( 3180 PWs) bands (ev): -27.3503 -27.3503 -14.0027 -14.0027 -12.0088 -12.0088 -11.9632 -11.9632 2.4944 2.4944 2.6211 2.6211 2.8105 2.8105 3.7248 3.7248 4.4901 4.4902 k = 0.5000 0.5000 0.4419 ( 3196 PWs) bands (ev): -27.3412 -27.3412 -14.0180 -14.0180 -12.0520 -12.0520 -11.9525 -11.9525 2.4517 2.4517 2.5723 2.5723 2.8677 2.8677 3.8428 3.8428 4.5232 4.5232 k = 0.5000 0.5000 0.4603 ( 3196 PWs) bands (ev): -27.3321 -27.3321 -14.0343 -14.0343 -12.0932 -12.0932 -11.9418 -11.9418 2.4066 2.4066 2.5209 2.5209 2.9272 2.9272 3.9509 3.9509 4.5604 4.5604 k = 0.5000 0.5000 0.4788 ( 3188 PWs) bands (ev): -27.3230 -27.3230 -14.0515 -14.0515 -12.1323 -12.1323 -11.9310 -11.9310 2.3595 2.3595 2.4677 2.4677 2.9886 2.9886 4.0505 4.0505 4.5982 4.5982 k = 0.5000 0.5000 0.4972 ( 3188 PWs) bands (ev): -27.3139 -27.3139 -14.0696 -14.0696 -12.1691 -12.1691 -11.9204 -11.9204 2.3111 2.3111 2.4131 2.4131 3.0519 3.0519 4.1434 4.1434 4.6363 4.6363 k = 0.5000 0.5000 0.5156 ( 3196 PWs) bands (ev): -27.3050 -27.3050 -14.0883 -14.0883 -12.2037 -12.2037 -11.9099 -11.9099 2.2617 2.2617 2.3578 2.3578 3.1168 3.1168 4.2314 4.2314 4.6747 4.6747 k = 0.5000 0.5000 0.5340 ( 3200 PWs) bands (ev): -27.2962 -27.2962 -14.1077 -14.1077 -12.2360 -12.2360 -11.8995 -11.8995 2.2120 2.2120 2.3023 2.3023 3.1832 3.1832 4.3160 4.3160 4.7131 4.7131 k = 0.5000 0.5000 0.5524 ( 3200 PWs) bands (ev): -27.2877 -27.2877 -14.1275 -14.1275 -12.2659 -12.2659 -11.8894 -11.8894 2.1623 2.1623 2.2471 2.2471 3.2510 3.2510 4.3981 4.3981 4.7513 4.7513 k = 0.5000 0.5000 0.5708 ( 3184 PWs) bands (ev): -27.2793 -27.2793 -14.1476 -14.1476 -12.2934 -12.2934 -11.8796 -11.8796 2.1133 2.1133 2.1928 2.1928 3.3198 3.3198 4.4785 4.4785 4.7892 4.7892 k = 0.5000 0.5000 0.5892 ( 3200 PWs) bands (ev): -27.2713 -27.2713 -14.1678 -14.1678 -12.3186 -12.3186 -11.8700 -11.8700 2.0653 2.0653 2.1398 2.1398 3.3896 3.3896 4.5577 4.5577 4.8266 4.8266 k = 0.5000 0.5000 0.6077 ( 3200 PWs) bands (ev): -27.2635 -27.2635 -14.1878 -14.1878 -12.3416 -12.3416 -11.8609 -11.8609 2.0186 2.0186 2.0885 2.0885 3.4600 3.4600 4.6360 4.6360 4.8633 4.8633 k = 0.5000 0.5000 0.6261 ( 3200 PWs) bands (ev): -27.2561 -27.2561 -14.2076 -14.2076 -12.3625 -12.3625 -11.8521 -11.8521 1.9738 1.9738 2.0393 2.0393 3.5306 3.5306 4.7134 4.7134 4.8989 4.8989 k = 0.5000 0.5000 0.6445 ( 3188 PWs) bands (ev): -27.2491 -27.2491 -14.2268 -14.2268 -12.3812 -12.3812 -11.8438 -11.8438 1.9311 1.9311 1.9925 1.9925 3.6011 3.6011 4.7898 4.7898 4.9333 4.9333 k = 0.5000 0.5000 0.6629 ( 3188 PWs) bands (ev): -27.2425 -27.2425 -14.2454 -14.2454 -12.3980 -12.3980 -11.8360 -11.8360 1.8908 1.8908 1.9485 1.9485 3.6710 3.6710 4.8652 4.8652 4.9663 4.9663 k = 0.5000 0.5000 0.6813 ( 3188 PWs) bands (ev): -27.2364 -27.2364 -14.2631 -14.2631 -12.4128 -12.4128 -11.8288 -11.8288 1.8532 1.8532 1.9075 1.9075 3.7398 3.7398 4.9392 4.9392 4.9975 4.9975 k = 0.5000 0.5000 0.6997 ( 3156 PWs) bands (ev): -27.2307 -27.2307 -14.2797 -14.2797 -12.4259 -12.4259 -11.8221 -11.8221 1.8185 1.8185 1.8697 1.8697 3.8068 3.8068 5.0112 5.0112 5.0268 5.0268 k = 0.5000 0.5000 0.7181 ( 3164 PWs) bands (ev): -27.2256 -27.2256 -14.2950 -14.2950 -12.4374 -12.4374 -11.8160 -11.8160 1.7870 1.7870 1.8353 1.8353 3.8712 3.8712 5.0539 5.0539 5.0808 5.0808 k = 0.5000 0.5000 0.7366 ( 3172 PWs) bands (ev): -27.2210 -27.2210 -14.3090 -14.3090 -12.4472 -12.4472 -11.8105 -11.8105 1.7587 1.7587 1.8046 1.8046 3.9322 3.9322 5.0785 5.0785 5.1471 5.1471 k = 0.5000 0.5000 0.7550 ( 3160 PWs) bands (ev): -27.2169 -27.2169 -14.3213 -14.3213 -12.4555 -12.4555 -11.8057 -11.8057 1.7339 1.7339 1.7777 1.7777 3.9887 3.9887 5.1004 5.1004 5.2090 5.2090 k = 0.5000 0.5000 0.7734 ( 3156 PWs) bands (ev): -27.2135 -27.2135 -14.3320 -14.3320 -12.4624 -12.4624 -11.8017 -11.8017 1.7127 1.7127 1.7547 1.7547 4.0396 4.0396 5.1194 5.1194 5.2655 5.2655 k = 0.5000 0.5000 0.7918 ( 3160 PWs) bands (ev): -27.2106 -27.2106 -14.3409 -14.3409 -12.4680 -12.4680 -11.7983 -11.7983 1.6953 1.6953 1.7358 1.7358 4.0837 4.0837 5.1353 5.1353 5.3151 5.3151 k = 0.5000 0.5000 0.8102 ( 3160 PWs) bands (ev): -27.2084 -27.2084 -14.3480 -14.3480 -12.4722 -12.4722 -11.7956 -11.7956 1.6816 1.6816 1.7210 1.7210 4.1196 4.1196 5.1479 5.1479 5.3562 5.3562 k = 0.5000 0.5000 0.8286 ( 3160 PWs) bands (ev): -27.2068 -27.2068 -14.3530 -14.3530 -12.4752 -12.4752 -11.7937 -11.7937 1.6718 1.6718 1.7103 1.7103 4.1463 4.1463 5.1570 5.1570 5.3871 5.3871 k = 0.5000 0.5000 0.8470 ( 3168 PWs) bands (ev): -27.2059 -27.2059 -14.3561 -14.3561 -12.4770 -12.4770 -11.7926 -11.7926 1.6659 1.6659 1.7039 1.7039 4.1628 4.1628 5.1625 5.1625 5.4063 5.4063 k = 0.5000 0.5000 0.8655 ( 3168 PWs) bands (ev): -27.2055 -27.2055 -14.3571 -14.3571 -12.4776 -12.4776 -11.7922 -11.7922 1.6639 1.6639 1.7018 1.7018 4.1684 4.1684 5.1643 5.1643 5.4129 5.4129 Writing output data file Ba.save init_run : 0.11s CPU 0.23s WALL ( 1 calls) electrons : 42.21s CPU 43.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.21s CPU 43.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 334 calls) cegterg : 39.70s CPU 40.30s WALL ( 549 calls) Called by sum_band: Called by *egterg: h_psi : 21.60s CPU 22.95s WALL ( 8498 calls) s_psi : 0.45s CPU 0.50s WALL ( 8498 calls) g_psi : 0.08s CPU 0.08s WALL ( 7615 calls) cdiaghg : 15.84s CPU 15.26s WALL ( 7949 calls) cegterg:over : 1.21s CPU 1.17s WALL ( 7615 calls) cegterg:upda : 0.91s CPU 0.99s WALL ( 7615 calls) cegterg:last : 0.63s CPU 0.57s WALL ( 1521 calls) cdiaghg:chol : 0.76s CPU 0.85s WALL ( 7949 calls) cdiaghg:inve : 0.19s CPU 0.18s WALL ( 7949 calls) cdiaghg:para : 1.14s CPU 1.12s WALL ( 15898 calls) Called by h_psi: h_psi:vloc : 20.48s CPU 21.72s WALL ( 8498 calls) h_psi:vnl : 1.08s CPU 1.19s WALL ( 8498 calls) add_vuspsi : 0.52s CPU 0.60s WALL ( 8498 calls) General routines calbec : 0.54s CPU 0.58s WALL ( 8498 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 19.44s CPU 20.67s WALL ( 325668 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.08s WALL ( 668 calls) Parallel routines fft_scatter : 7.78s CPU 8.47s WALL ( 325691 calls) PWSCF : 48.34s CPU 55.38s WALL This run was terminated on: 14: 4: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=