Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:55: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Fe2O.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 52 14 5419 2384 344 Max 90 53 15 5424 2408 347 Sum 6469 3753 1041 390431 172389 24885 bravais-lattice index = 14 lattice parameter (alat) = 15.8265 a.u. unit-cell volume = 3964.1580 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.826455 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 90 deg rotation - cart. axis [-1,0,0] cryst. s( 3) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 4 90 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 5) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 6) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 6) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s( 7) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s( 8) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 8) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 3 4 90 deg rotation - cart. axis [-1,0,0] -2C4 -3 -4 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [0,1,1] Cartesian axes number of k points= 196 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0263158 -0.0000000), wk = 0.0051020 k( 3) = ( 0.0000000 0.0526316 -0.0000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.0789474 -0.0000000), wk = 0.0051020 k( 5) = ( 0.0000000 0.1052632 -0.0000000), wk = 0.0051020 k( 6) = ( 0.0000000 0.1315790 -0.0000000), wk = 0.0051020 k( 7) = ( 0.0000000 0.1578947 -0.0000000), wk = 0.0051020 k( 8) = ( 0.0000000 0.1842105 -0.0000000), wk = 0.0051020 k( 9) = ( 0.0000000 0.2105263 -0.0000000), wk = 0.0051020 k( 10) = ( 0.0000000 0.2368421 -0.0000000), wk = 0.0051020 k( 11) = ( 0.0000000 0.2631579 -0.0000000), wk = 0.0051020 k( 12) = ( 0.0000000 0.2894737 -0.0000000), wk = 0.0051020 k( 13) = ( 0.0000000 0.3157895 -0.0000000), wk = 0.0051020 k( 14) = ( 0.0000000 0.3421053 -0.0000000), wk = 0.0051020 k( 15) = ( 0.0000000 0.3684211 -0.0000000), wk = 0.0051020 k( 16) = ( 0.0000000 0.3947368 -0.0000000), wk = 0.0051020 k( 17) = ( 0.0000000 0.4210526 -0.0000000), wk = 0.0051020 k( 18) = ( 0.0000000 0.4473684 -0.0000000), wk = 0.0051020 k( 19) = ( 0.0000000 0.4736842 -0.0000000), wk = 0.0051020 k( 20) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0051020 k( 21) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0051020 k( 22) = ( 0.0263158 0.5000000 -0.0000000), wk = 0.0051020 k( 23) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0051020 k( 24) = ( 0.0789474 0.5000000 -0.0000000), wk = 0.0051020 k( 25) = ( 0.1052632 0.5000000 -0.0000000), wk = 0.0051020 k( 26) = ( 0.1315790 0.5000000 -0.0000000), wk = 0.0051020 k( 27) = ( 0.1578947 0.5000000 -0.0000000), wk = 0.0051020 k( 28) = ( 0.1842105 0.5000000 -0.0000000), wk = 0.0051020 k( 29) = ( 0.2105263 0.5000000 -0.0000000), wk = 0.0051020 k( 30) = ( 0.2368421 0.5000000 -0.0000000), wk = 0.0051020 k( 31) = ( 0.2631579 0.5000000 -0.0000000), wk = 0.0051020 k( 32) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0051020 k( 33) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0051020 k( 34) = ( 0.3421053 0.5000000 -0.0000000), wk = 0.0051020 k( 35) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0051020 k( 36) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0051020 k( 37) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0051020 k( 38) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0051020 k( 39) = ( 0.4736842 0.5000000 -0.0000000), wk = 0.0051020 k( 40) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0051020 k( 41) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0051020 k( 42) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0051020 k( 43) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0051020 k( 44) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0051020 k( 45) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0051020 k( 46) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0051020 k( 47) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0051020 k( 48) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0051020 k( 49) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0051020 k( 50) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0051020 k( 51) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0051020 k( 52) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0051020 k( 53) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0051020 k( 54) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0051020 k( 55) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0051020 k( 56) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0051020 k( 57) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0051020 k( 58) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0051020 k( 59) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0051020 k( 60) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0051020 k( 61) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0051020 k( 62) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0051020 k( 63) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0051020 k( 64) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0051020 k( 65) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0051020 k( 66) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0051020 k( 67) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0051020 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 69) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 70) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0051020 k( 71) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0051020 k( 72) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0051020 k( 73) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0051020 k( 74) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0051020 k( 75) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0051020 k( 76) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0051020 k( 77) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0051020 k( 78) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0051020 k( 79) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0051020 k( 80) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0051020 k( 81) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0051020 k( 82) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0051020 k( 83) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0051020 k( 84) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0051020 k( 85) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0051020 k( 86) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0051020 k( 87) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0051020 k( 88) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0051020 k( 89) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0051020 k( 90) = ( 0.0000000 0.0263158 0.5000000), wk = 0.0051020 k( 91) = ( 0.0000000 0.0526316 0.5000000), wk = 0.0051020 k( 92) = ( 0.0000000 0.0789474 0.5000000), wk = 0.0051020 k( 93) = ( 0.0000000 0.1052632 0.5000000), wk = 0.0051020 k( 94) = ( 0.0000000 0.1315790 0.5000000), wk = 0.0051020 k( 95) = ( 0.0000000 0.1578947 0.5000000), wk = 0.0051020 k( 96) = ( 0.0000000 0.1842105 0.5000000), wk = 0.0051020 k( 97) = ( 0.0000000 0.2105263 0.5000000), wk = 0.0051020 k( 98) = ( 0.0000000 0.2368421 0.5000000), wk = 0.0051020 k( 99) = ( 0.0000000 0.2631579 0.5000000), wk = 0.0051020 k( 100) = ( 0.0000000 0.2894737 0.5000000), wk = 0.0051020 k( 101) = ( 0.0000000 0.3157895 0.5000000), wk = 0.0051020 k( 102) = ( 0.0000000 0.3421053 0.5000000), wk = 0.0051020 k( 103) = ( 0.0000000 0.3684211 0.5000000), wk = 0.0051020 k( 104) = ( 0.0000000 0.3947368 0.5000000), wk = 0.0051020 k( 105) = ( 0.0000000 0.4210526 0.5000000), wk = 0.0051020 k( 106) = ( 0.0000000 0.4473684 0.5000000), wk = 0.0051020 k( 107) = ( 0.0000000 0.4736842 0.5000000), wk = 0.0051020 k( 108) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0051020 k( 109) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0051020 k( 110) = ( 0.0263158 0.5000000 0.5000000), wk = 0.0051020 k( 111) = ( 0.0526316 0.5000000 0.5000000), wk = 0.0051020 k( 112) = ( 0.0789474 0.5000000 0.5000000), wk = 0.0051020 k( 113) = ( 0.1052632 0.5000000 0.5000000), wk = 0.0051020 k( 114) = ( 0.1315790 0.5000000 0.5000000), wk = 0.0051020 k( 115) = ( 0.1578947 0.5000000 0.5000000), wk = 0.0051020 k( 116) = ( 0.1842105 0.5000000 0.5000000), wk = 0.0051020 k( 117) = ( 0.2105263 0.5000000 0.5000000), wk = 0.0051020 k( 118) = ( 0.2368421 0.5000000 0.5000000), wk = 0.0051020 k( 119) = ( 0.2631579 0.5000000 0.5000000), wk = 0.0051020 k( 120) = ( 0.2894737 0.5000000 0.5000000), wk = 0.0051020 k( 121) = ( 0.3157895 0.5000000 0.5000000), wk = 0.0051020 k( 122) = ( 0.3421053 0.5000000 0.5000000), wk = 0.0051020 k( 123) = ( 0.3684211 0.5000000 0.5000000), wk = 0.0051020 k( 124) = ( 0.3947368 0.5000000 0.5000000), wk = 0.0051020 k( 125) = ( 0.4210526 0.5000000 0.5000000), wk = 0.0051020 k( 126) = ( 0.4473684 0.5000000 0.5000000), wk = 0.0051020 k( 127) = ( 0.4736842 0.5000000 0.5000000), wk = 0.0051020 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051020 k( 129) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051020 k( 130) = ( 0.4814815 0.4814815 0.5000000), wk = 0.0051020 k( 131) = ( 0.4629630 0.4629630 0.5000000), wk = 0.0051020 k( 132) = ( 0.4444444 0.4444444 0.5000000), wk = 0.0051020 k( 133) = ( 0.4259259 0.4259259 0.5000000), wk = 0.0051020 k( 134) = ( 0.4074074 0.4074074 0.5000000), wk = 0.0051020 k( 135) = ( 0.3888889 0.3888889 0.5000000), wk = 0.0051020 k( 136) = ( 0.3703704 0.3703704 0.5000000), wk = 0.0051020 k( 137) = ( 0.3518519 0.3518518 0.5000000), wk = 0.0051020 k( 138) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0051020 k( 139) = ( 0.3148148 0.3148148 0.5000000), wk = 0.0051020 k( 140) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0051020 k( 141) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0051020 k( 142) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0051020 k( 143) = ( 0.2407407 0.2407407 0.5000000), wk = 0.0051020 k( 144) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0051020 k( 145) = ( 0.2037037 0.2037037 0.5000000), wk = 0.0051020 k( 146) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0051020 k( 147) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0051020 k( 148) = ( 0.1481482 0.1481481 0.5000000), wk = 0.0051020 k( 149) = ( 0.1296296 0.1296296 0.5000000), wk = 0.0051020 k( 150) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0051020 k( 151) = ( 0.0925926 0.0925926 0.5000000), wk = 0.0051020 k( 152) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0051020 k( 153) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0051020 k( 154) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0051020 k( 155) = ( 0.0185185 0.0185185 0.5000000), wk = 0.0051020 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0051020 k( 157) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0051020 k( 158) = ( 0.0000000 0.5000000 0.0263158), wk = 0.0051020 k( 159) = ( 0.0000000 0.5000000 0.0526316), wk = 0.0051020 k( 160) = ( 0.0000000 0.5000000 0.0789474), wk = 0.0051020 k( 161) = ( 0.0000000 0.5000000 0.1052632), wk = 0.0051020 k( 162) = ( 0.0000000 0.5000000 0.1315789), wk = 0.0051020 k( 163) = ( 0.0000000 0.5000000 0.1578947), wk = 0.0051020 k( 164) = ( 0.0000000 0.5000000 0.1842105), wk = 0.0051020 k( 165) = ( 0.0000000 0.5000000 0.2105263), wk = 0.0051020 k( 166) = ( 0.0000000 0.5000000 0.2368421), wk = 0.0051020 k( 167) = ( 0.0000000 0.5000000 0.2631579), wk = 0.0051020 k( 168) = ( 0.0000000 0.5000000 0.2894737), wk = 0.0051020 k( 169) = ( 0.0000000 0.5000000 0.3157895), wk = 0.0051020 k( 170) = ( 0.0000000 0.5000000 0.3421053), wk = 0.0051020 k( 171) = ( 0.0000000 0.5000000 0.3684210), wk = 0.0051020 k( 172) = ( 0.0000000 0.5000000 0.3947368), wk = 0.0051020 k( 173) = ( 0.0000000 0.5000000 0.4210526), wk = 0.0051020 k( 174) = ( 0.0000000 0.5000000 0.4473684), wk = 0.0051020 k( 175) = ( 0.0000000 0.5000000 0.4736842), wk = 0.0051020 k( 176) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0051020 k( 177) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0051020 k( 178) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0051020 k( 179) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0051020 k( 180) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0051020 k( 181) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0051020 k( 182) = ( 0.5000000 0.5000000 0.1315789), wk = 0.0051020 k( 183) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0051020 k( 184) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0051020 k( 185) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0051020 k( 186) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0051020 k( 187) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0051020 k( 188) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0051020 k( 189) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0051020 k( 190) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0051020 k( 191) = ( 0.5000000 0.5000000 0.3684210), wk = 0.0051020 k( 192) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0051020 k( 193) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0051020 k( 194) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0051020 k( 195) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0051020 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051020 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0263158 0.0000000), wk = 0.0051020 k( 3) = ( 0.0000000 0.0526316 0.0000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.0789474 0.0000000), wk = 0.0051020 k( 5) = ( 0.0000000 0.1052632 0.0000000), wk = 0.0051020 k( 6) = ( 0.0000000 0.1315790 0.0000000), wk = 0.0051020 k( 7) = ( 0.0000000 0.1578947 0.0000000), wk = 0.0051020 k( 8) = ( 0.0000000 0.1842105 0.0000000), wk = 0.0051020 k( 9) = ( 0.0000000 0.2105263 0.0000000), wk = 0.0051020 k( 10) = ( 0.0000000 0.2368421 0.0000000), wk = 0.0051020 k( 11) = ( 0.0000000 0.2631579 0.0000000), wk = 0.0051020 k( 12) = ( 0.0000000 0.2894737 0.0000000), wk = 0.0051020 k( 13) = ( 0.0000000 0.3157895 0.0000000), wk = 0.0051020 k( 14) = ( 0.0000000 0.3421053 0.0000000), wk = 0.0051020 k( 15) = ( 0.0000000 0.3684211 0.0000000), wk = 0.0051020 k( 16) = ( 0.0000000 0.3947368 0.0000000), wk = 0.0051020 k( 17) = ( 0.0000000 0.4210526 0.0000000), wk = 0.0051020 k( 18) = ( 0.0000000 0.4473684 0.0000000), wk = 0.0051020 k( 19) = ( 0.0000000 0.4736842 0.0000000), wk = 0.0051020 k( 20) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0051020 k( 21) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0051020 k( 22) = ( 0.0263158 0.5000000 0.0000000), wk = 0.0051020 k( 23) = ( 0.0526316 0.5000000 0.0000000), wk = 0.0051020 k( 24) = ( 0.0789474 0.5000000 0.0000000), wk = 0.0051020 k( 25) = ( 0.1052632 0.5000000 0.0000000), wk = 0.0051020 k( 26) = ( 0.1315790 0.5000000 0.0000000), wk = 0.0051020 k( 27) = ( 0.1578947 0.5000000 0.0000000), wk = 0.0051020 k( 28) = ( 0.1842105 0.5000000 0.0000000), wk = 0.0051020 k( 29) = ( 0.2105263 0.5000000 0.0000000), wk = 0.0051020 k( 30) = ( 0.2368421 0.5000000 0.0000000), wk = 0.0051020 k( 31) = ( 0.2631579 0.5000000 0.0000000), wk = 0.0051020 k( 32) = ( 0.2894737 0.5000000 0.0000000), wk = 0.0051020 k( 33) = ( 0.3157895 0.5000000 0.0000000), wk = 0.0051020 k( 34) = ( 0.3421053 0.5000000 0.0000000), wk = 0.0051020 k( 35) = ( 0.3684211 0.5000000 0.0000000), wk = 0.0051020 k( 36) = ( 0.3947368 0.5000000 0.0000000), wk = 0.0051020 k( 37) = ( 0.4210526 0.5000000 0.0000000), wk = 0.0051020 k( 38) = ( 0.4473684 0.5000000 0.0000000), wk = 0.0051020 k( 39) = ( 0.4736842 0.5000000 0.0000000), wk = 0.0051020 k( 40) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0051020 k( 41) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0051020 k( 42) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0051020 k( 43) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0051020 k( 44) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0051020 k( 45) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0051020 k( 46) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0051020 k( 47) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0051020 k( 48) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0051020 k( 49) = ( 0.3518519 0.3518519 -0.0000000), wk = 0.0051020 k( 50) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0051020 k( 51) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0051020 k( 52) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0051020 k( 53) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0051020 k( 54) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0051020 k( 55) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0051020 k( 56) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0051020 k( 57) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0051020 k( 58) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0051020 k( 59) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0051020 k( 60) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0051020 k( 61) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0051020 k( 62) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0051020 k( 63) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0051020 k( 64) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0051020 k( 65) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0051020 k( 66) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0051020 k( 67) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0051020 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 69) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 70) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0051020 k( 71) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0051020 k( 72) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0051020 k( 73) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0051020 k( 74) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0051020 k( 75) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0051020 k( 76) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0051020 k( 77) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0051020 k( 78) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0051020 k( 79) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0051020 k( 80) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0051020 k( 81) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0051020 k( 82) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0051020 k( 83) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0051020 k( 84) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0051020 k( 85) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0051020 k( 86) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0051020 k( 87) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0051020 k( 88) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0051020 k( 89) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0051020 k( 90) = ( 0.0000000 0.0263158 0.5000000), wk = 0.0051020 k( 91) = ( 0.0000000 0.0526316 0.5000000), wk = 0.0051020 k( 92) = ( 0.0000000 0.0789474 0.5000000), wk = 0.0051020 k( 93) = ( 0.0000000 0.1052632 0.5000000), wk = 0.0051020 k( 94) = ( 0.0000000 0.1315790 0.5000000), wk = 0.0051020 k( 95) = ( 0.0000000 0.1578947 0.5000000), wk = 0.0051020 k( 96) = ( 0.0000000 0.1842105 0.5000000), wk = 0.0051020 k( 97) = ( 0.0000000 0.2105263 0.5000000), wk = 0.0051020 k( 98) = ( 0.0000000 0.2368421 0.5000000), wk = 0.0051020 k( 99) = ( 0.0000000 0.2631579 0.5000000), wk = 0.0051020 k( 100) = ( 0.0000000 0.2894737 0.5000000), wk = 0.0051020 k( 101) = ( 0.0000000 0.3157895 0.5000000), wk = 0.0051020 k( 102) = ( 0.0000000 0.3421053 0.5000000), wk = 0.0051020 k( 103) = ( 0.0000000 0.3684211 0.5000000), wk = 0.0051020 k( 104) = ( 0.0000000 0.3947368 0.5000000), wk = 0.0051020 k( 105) = ( 0.0000000 0.4210526 0.5000000), wk = 0.0051020 k( 106) = ( 0.0000000 0.4473684 0.5000000), wk = 0.0051020 k( 107) = ( 0.0000000 0.4736842 0.5000000), wk = 0.0051020 k( 108) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0051020 k( 109) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0051020 k( 110) = ( 0.0263158 0.5000000 0.5000000), wk = 0.0051020 k( 111) = ( 0.0526316 0.5000000 0.5000000), wk = 0.0051020 k( 112) = ( 0.0789474 0.5000000 0.5000000), wk = 0.0051020 k( 113) = ( 0.1052632 0.5000000 0.5000000), wk = 0.0051020 k( 114) = ( 0.1315790 0.5000000 0.5000000), wk = 0.0051020 k( 115) = ( 0.1578947 0.5000000 0.5000000), wk = 0.0051020 k( 116) = ( 0.1842105 0.5000000 0.5000000), wk = 0.0051020 k( 117) = ( 0.2105263 0.5000000 0.5000000), wk = 0.0051020 k( 118) = ( 0.2368421 0.5000000 0.5000000), wk = 0.0051020 k( 119) = ( 0.2631579 0.5000000 0.5000000), wk = 0.0051020 k( 120) = ( 0.2894737 0.5000000 0.5000000), wk = 0.0051020 k( 121) = ( 0.3157895 0.5000000 0.5000000), wk = 0.0051020 k( 122) = ( 0.3421053 0.5000000 0.5000000), wk = 0.0051020 k( 123) = ( 0.3684211 0.5000000 0.5000000), wk = 0.0051020 k( 124) = ( 0.3947368 0.5000000 0.5000000), wk = 0.0051020 k( 125) = ( 0.4210526 0.5000000 0.5000000), wk = 0.0051020 k( 126) = ( 0.4473684 0.5000000 0.5000000), wk = 0.0051020 k( 127) = ( 0.4736842 0.5000000 0.5000000), wk = 0.0051020 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051020 k( 129) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051020 k( 130) = ( 0.4814815 0.4814815 0.5000000), wk = 0.0051020 k( 131) = ( 0.4629630 0.4629630 0.5000000), wk = 0.0051020 k( 132) = ( 0.4444444 0.4444444 0.5000000), wk = 0.0051020 k( 133) = ( 0.4259259 0.4259259 0.5000000), wk = 0.0051020 k( 134) = ( 0.4074074 0.4074074 0.5000000), wk = 0.0051020 k( 135) = ( 0.3888889 0.3888889 0.5000000), wk = 0.0051020 k( 136) = ( 0.3703704 0.3703704 0.5000000), wk = 0.0051020 k( 137) = ( 0.3518519 0.3518519 0.5000000), wk = 0.0051020 k( 138) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0051020 k( 139) = ( 0.3148148 0.3148148 0.5000000), wk = 0.0051020 k( 140) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0051020 k( 141) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0051020 k( 142) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0051020 k( 143) = ( 0.2407407 0.2407407 0.5000000), wk = 0.0051020 k( 144) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0051020 k( 145) = ( 0.2037037 0.2037037 0.5000000), wk = 0.0051020 k( 146) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0051020 k( 147) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0051020 k( 148) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0051020 k( 149) = ( 0.1296296 0.1296296 0.5000000), wk = 0.0051020 k( 150) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0051020 k( 151) = ( 0.0925926 0.0925926 0.5000000), wk = 0.0051020 k( 152) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0051020 k( 153) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0051020 k( 154) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0051020 k( 155) = ( 0.0185185 0.0185185 0.5000000), wk = 0.0051020 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0051020 k( 157) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0051020 k( 158) = ( 0.0000000 0.5000000 0.0263158), wk = 0.0051020 k( 159) = ( 0.0000000 0.5000000 0.0526316), wk = 0.0051020 k( 160) = ( 0.0000000 0.5000000 0.0789474), wk = 0.0051020 k( 161) = ( 0.0000000 0.5000000 0.1052632), wk = 0.0051020 k( 162) = ( 0.0000000 0.5000000 0.1315790), wk = 0.0051020 k( 163) = ( 0.0000000 0.5000000 0.1578947), wk = 0.0051020 k( 164) = ( 0.0000000 0.5000000 0.1842105), wk = 0.0051020 k( 165) = ( 0.0000000 0.5000000 0.2105263), wk = 0.0051020 k( 166) = ( 0.0000000 0.5000000 0.2368421), wk = 0.0051020 k( 167) = ( 0.0000000 0.5000000 0.2631579), wk = 0.0051020 k( 168) = ( 0.0000000 0.5000000 0.2894737), wk = 0.0051020 k( 169) = ( 0.0000000 0.5000000 0.3157895), wk = 0.0051020 k( 170) = ( 0.0000000 0.5000000 0.3421053), wk = 0.0051020 k( 171) = ( 0.0000000 0.5000000 0.3684211), wk = 0.0051020 k( 172) = ( 0.0000000 0.5000000 0.3947368), wk = 0.0051020 k( 173) = ( 0.0000000 0.5000000 0.4210526), wk = 0.0051020 k( 174) = ( 0.0000000 0.5000000 0.4473684), wk = 0.0051020 k( 175) = ( 0.0000000 0.5000000 0.4736842), wk = 0.0051020 k( 176) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0051020 k( 177) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0051020 k( 178) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0051020 k( 179) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0051020 k( 180) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0051020 k( 181) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0051020 k( 182) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0051020 k( 183) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0051020 k( 184) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0051020 k( 185) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0051020 k( 186) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0051020 k( 187) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0051020 k( 188) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0051020 k( 189) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0051020 k( 190) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0051020 k( 191) = ( 0.5000000 0.5000000 0.3684211), wk = 0.0051020 k( 192) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0051020 k( 193) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0051020 k( 194) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0051020 k( 195) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0051020 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051020 Dense grid: 390431 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 172389 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 606, 30) NL pseudopotentials 0.38 Mb ( 303, 82) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5424) G-vector shells 0.01 Mb ( 1243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 606, 120) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.08 Mb ( 82, 2, 30) The potential is recalculated from file : ./Fe2O.save/charge-density.dat negative rho (up, down): 1.092E-04 0.000E+00 Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.7 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.5 secs Computing kpt #: 10 total cpu time spent up to now is 9.1 secs Computing kpt #: 11 total cpu time spent up to now is 9.8 secs Computing kpt #: 12 total cpu time spent up to now is 10.6 secs Computing kpt #: 13 total cpu time spent up to now is 11.3 secs Computing kpt #: 14 total cpu time spent up to now is 12.0 secs Computing kpt #: 15 total cpu time spent up to now is 12.7 secs Computing kpt #: 16 total cpu time spent up to now is 13.4 secs Computing kpt #: 17 total cpu time spent up to now is 14.1 secs Computing kpt #: 18 total cpu time spent up to now is 14.8 secs Computing kpt #: 19 total cpu time spent up to now is 15.6 secs Computing kpt #: 20 total cpu time spent up to now is 16.4 secs Computing kpt #: 21 total cpu time spent up to now is 17.1 secs Computing kpt #: 22 total cpu time spent up to now is 17.8 secs Computing kpt #: 23 total cpu time spent up to now is 18.5 secs Computing kpt #: 24 total cpu time spent up to now is 19.3 secs Computing kpt #: 25 total cpu time spent up to now is 20.1 secs Computing kpt #: 26 total cpu time spent up to now is 20.8 secs Computing kpt #: 27 total cpu time spent up to now is 21.6 secs Computing kpt #: 28 total cpu time spent up to now is 22.5 secs Computing kpt #: 29 total cpu time spent up to now is 23.1 secs Computing kpt #: 30 total cpu time spent up to now is 23.9 secs Computing kpt #: 31 total cpu time spent up to now is 24.5 secs Computing kpt #: 32 total cpu time spent up to now is 25.2 secs Computing kpt #: 33 total cpu time spent up to now is 26.0 secs Computing kpt #: 34 total cpu time spent up to now is 26.8 secs Computing kpt #: 35 total cpu time spent up to now is 27.6 secs Computing kpt #: 36 total cpu time spent up to now is 28.6 secs Computing kpt #: 37 total cpu time spent up to now is 29.4 secs Computing kpt #: 38 total cpu time spent up to now is 30.2 secs Computing kpt #: 39 total cpu time spent up to now is 30.9 secs Computing kpt #: 40 total cpu time spent up to now is 31.7 secs Computing kpt #: 41 total cpu time spent up to now is 32.4 secs Computing kpt #: 42 total cpu time spent up to now is 33.2 secs Computing kpt #: 43 total cpu time spent up to now is 34.2 secs Computing kpt #: 44 total cpu time spent up to now is 35.1 secs Computing kpt #: 45 total cpu time spent up to now is 36.0 secs Computing kpt #: 46 total cpu time spent up to now is 36.7 secs Computing kpt #: 47 total cpu time spent up to now is 37.6 secs Computing kpt #: 48 total cpu time spent up to now is 38.5 secs Computing kpt #: 49 total cpu time spent up to now is 39.4 secs Computing kpt #: 50 total cpu time spent up to now is 40.3 secs Computing kpt #: 51 total cpu time spent up to now is 41.1 secs Computing kpt #: 52 total cpu time spent up to now is 42.0 secs Computing kpt #: 53 total cpu time spent up to now is 42.8 secs Computing kpt #: 54 total cpu time spent up to now is 43.6 secs Computing kpt #: 55 total cpu time spent up to now is 44.4 secs Computing kpt #: 56 total cpu time spent up to now is 45.3 secs Computing kpt #: 57 total cpu time spent up to now is 46.2 secs Computing kpt #: 58 total cpu time spent up to now is 47.0 secs Computing kpt #: 59 total cpu time spent up to now is 47.7 secs Computing kpt #: 60 total cpu time spent up to now is 48.5 secs Computing kpt #: 61 total cpu time spent up to now is 49.1 secs Computing kpt #: 62 total cpu time spent up to now is 49.8 secs Computing kpt #: 63 total cpu time spent up to now is 50.5 secs Computing kpt #: 64 total cpu time spent up to now is 51.2 secs Computing kpt #: 65 total cpu time spent up to now is 52.0 secs Computing kpt #: 66 total cpu time spent up to now is 52.7 secs Computing kpt #: 67 total cpu time spent up to now is 53.4 secs Computing kpt #: 68 total cpu time spent up to now is 54.1 secs Computing kpt #: 69 total cpu time spent up to now is 54.8 secs Computing kpt #: 70 total cpu time spent up to now is 55.5 secs Computing kpt #: 71 total cpu time spent up to now is 56.1 secs Computing kpt #: 72 total cpu time spent up to now is 56.8 secs Computing kpt #: 73 total cpu time spent up to now is 57.7 secs Computing kpt #: 74 total cpu time spent up to now is 58.5 secs Computing kpt #: 75 total cpu time spent up to now is 59.2 secs Computing kpt #: 76 total cpu time spent up to now is 59.9 secs Computing kpt #: 77 total cpu time spent up to now is 60.6 secs Computing kpt #: 78 total cpu time spent up to now is 61.3 secs Computing kpt #: 79 total cpu time spent up to now is 62.0 secs Computing kpt #: 80 total cpu time spent up to now is 62.7 secs Computing kpt #: 81 total cpu time spent up to now is 63.4 secs Computing kpt #: 82 total cpu time spent up to now is 64.3 secs Computing kpt #: 83 total cpu time spent up to now is 65.0 secs Computing kpt #: 84 total cpu time spent up to now is 65.7 secs Computing kpt #: 85 total cpu time spent up to now is 66.4 secs Computing kpt #: 86 total cpu time spent up to now is 67.1 secs Computing kpt #: 87 total cpu time spent up to now is 67.8 secs Computing kpt #: 88 total cpu time spent up to now is 68.5 secs Computing kpt #: 89 total cpu time spent up to now is 69.2 secs Computing kpt #: 90 total cpu time spent up to now is 70.2 secs Computing kpt #: 91 total cpu time spent up to now is 70.9 secs Computing kpt #: 92 total cpu time spent up to now is 71.6 secs Computing kpt #: 93 total cpu time spent up to now is 72.4 secs Computing kpt #: 94 total cpu time spent up to now is 73.1 secs Computing kpt #: 95 total cpu time spent up to now is 73.8 secs Computing kpt #: 96 total cpu time spent up to now is 74.5 secs Computing kpt #: 97 total cpu time spent up to now is 75.3 secs Computing kpt #: 98 total cpu time spent up to now is 76.0 secs Computing kpt #: 99 total cpu time spent up to now is 76.7 secs Computing kpt #: 100 total cpu time spent up to now is 77.4 secs Computing kpt #: 101 total cpu time spent up to now is 78.1 secs Computing kpt #: 102 total cpu time spent up to now is 78.8 secs Computing kpt #: 103 total cpu time spent up to now is 79.6 secs Computing kpt #: 104 total cpu time spent up to now is 80.3 secs Computing kpt #: 105 total cpu time spent up to now is 81.1 secs Computing kpt #: 106 total cpu time spent up to now is 81.9 secs Computing kpt #: 107 total cpu time spent up to now is 82.7 secs Computing kpt #: 108 total cpu time spent up to now is 83.4 secs Computing kpt #: 109 total cpu time spent up to now is 84.1 secs Computing kpt #: 110 total cpu time spent up to now is 85.0 secs Computing kpt #: 111 total cpu time spent up to now is 85.8 secs Computing kpt #: 112 total cpu time spent up to now is 86.7 secs Computing kpt #: 113 total cpu time spent up to now is 87.4 secs Computing kpt #: 114 total cpu time spent up to now is 88.3 secs Computing kpt #: 115 total cpu time spent up to now is 88.9 secs Computing kpt #: 116 total cpu time spent up to now is 89.6 secs Computing kpt #: 117 total cpu time spent up to now is 90.4 secs Computing kpt #: 118 total cpu time spent up to now is 91.1 secs Computing kpt #: 119 total cpu time spent up to now is 91.9 secs Computing kpt #: 120 total cpu time spent up to now is 92.6 secs Computing kpt #: 121 total cpu time spent up to now is 93.5 secs Computing kpt #: 122 total cpu time spent up to now is 94.2 secs Computing kpt #: 123 total cpu time spent up to now is 94.9 secs Computing kpt #: 124 total cpu time spent up to now is 95.6 secs Computing kpt #: 125 total cpu time spent up to now is 96.3 secs Computing kpt #: 126 total cpu time spent up to now is 97.0 secs Computing kpt #: 127 total cpu time spent up to now is 97.8 secs Computing kpt #: 128 total cpu time spent up to now is 98.5 secs Computing kpt #: 129 total cpu time spent up to now is 99.4 secs Computing kpt #: 130 total cpu time spent up to now is 100.2 secs Computing kpt #: 131 total cpu time spent up to now is 101.0 secs Computing kpt #: 132 total cpu time spent up to now is 101.7 secs Computing kpt #: 133 total cpu time spent up to now is 102.5 secs Computing kpt #: 134 total cpu time spent up to now is 103.2 secs Computing kpt #: 135 total cpu time spent up to now is 104.0 secs Computing kpt #: 136 total cpu time spent up to now is 104.7 secs Computing kpt #: 137 total cpu time spent up to now is 105.6 secs Computing kpt #: 138 total cpu time spent up to now is 106.3 secs Computing kpt #: 139 total cpu time spent up to now is 107.0 secs Computing kpt #: 140 total cpu time spent up to now is 107.9 secs Computing kpt #: 141 total cpu time spent up to now is 108.6 secs Computing kpt #: 142 total cpu time spent up to now is 109.4 secs Computing kpt #: 143 total cpu time spent up to now is 110.3 secs Computing kpt #: 144 total cpu time spent up to now is 111.1 secs Computing kpt #: 145 total cpu time spent up to now is 112.0 secs Computing kpt #: 146 total cpu time spent up to now is 112.8 secs Computing kpt #: 147 total cpu time spent up to now is 113.6 secs Computing kpt #: 148 total cpu time spent up to now is 114.3 secs Computing kpt #: 149 total cpu time spent up to now is 115.2 secs Computing kpt #: 150 total cpu time spent up to now is 115.9 secs Computing kpt #: 151 total cpu time spent up to now is 116.7 secs Computing kpt #: 152 total cpu time spent up to now is 117.5 secs Computing kpt #: 153 total cpu time spent up to now is 118.3 secs Computing kpt #: 154 total cpu time spent up to now is 119.1 secs Computing kpt #: 155 total cpu time spent up to now is 119.8 secs Computing kpt #: 156 total cpu time spent up to now is 120.5 secs Computing kpt #: 157 total cpu time spent up to now is 121.3 secs Computing kpt #: 158 total cpu time spent up to now is 122.1 secs Computing kpt #: 159 total cpu time spent up to now is 123.1 secs Computing kpt #: 160 total cpu time spent up to now is 123.9 secs Computing kpt #: 161 total cpu time spent up to now is 124.6 secs Computing kpt #: 162 total cpu time spent up to now is 125.3 secs Computing kpt #: 163 total cpu time spent up to now is 126.1 secs Computing kpt #: 164 total cpu time spent up to now is 126.8 secs Computing kpt #: 165 total cpu time spent up to now is 127.6 secs Computing kpt #: 166 total cpu time spent up to now is 128.4 secs Computing kpt #: 167 total cpu time spent up to now is 129.5 secs Computing kpt #: 168 total cpu time spent up to now is 130.2 secs Computing kpt #: 169 total cpu time spent up to now is 131.0 secs Computing kpt #: 170 total cpu time spent up to now is 131.8 secs Computing kpt #: 171 total cpu time spent up to now is 132.5 secs Computing kpt #: 172 total cpu time spent up to now is 133.2 secs Computing kpt #: 173 total cpu time spent up to now is 134.0 secs Computing kpt #: 174 total cpu time spent up to now is 134.7 secs Computing kpt #: 175 total cpu time spent up to now is 135.5 secs Computing kpt #: 176 total cpu time spent up to now is 136.3 secs Computing kpt #: 177 total cpu time spent up to now is 137.0 secs Computing kpt #: 178 total cpu time spent up to now is 137.8 secs Computing kpt #: 179 total cpu time spent up to now is 138.6 secs Computing kpt #: 180 total cpu time spent up to now is 139.3 secs Computing kpt #: 181 total cpu time spent up to now is 140.0 secs Computing kpt #: 182 total cpu time spent up to now is 141.1 secs Computing kpt #: 183 total cpu time spent up to now is 141.8 secs Computing kpt #: 184 total cpu time spent up to now is 142.5 secs Computing kpt #: 185 total cpu time spent up to now is 143.3 secs Computing kpt #: 186 total cpu time spent up to now is 144.0 secs Computing kpt #: 187 total cpu time spent up to now is 144.7 secs Computing kpt #: 188 total cpu time spent up to now is 145.7 secs Computing kpt #: 189 total cpu time spent up to now is 146.6 secs Computing kpt #: 190 total cpu time spent up to now is 147.5 secs Computing kpt #: 191 total cpu time spent up to now is 148.2 secs Computing kpt #: 192 total cpu time spent up to now is 149.0 secs Computing kpt #: 193 total cpu time spent up to now is 149.8 secs Computing kpt #: 194 total cpu time spent up to now is 150.5 secs Computing kpt #: 195 total cpu time spent up to now is 151.3 secs Computing kpt #: 196 total cpu time spent up to now is 152.1 secs ethr = 4.55E-08, avg # of iterations = 14.6 total cpu time spent up to now is 152.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 21631 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8934 -3.8934 -3.6952 -3.6952 -3.5825 -3.5825 -3.5786 -3.5786 -3.5343 -3.5343 -3.3219 -3.3219 -3.2211 -3.2211 -3.2115 -3.2115 -2.9178 -2.9178 -2.2530 -2.2530 -2.1929 -2.1929 k = 0.0000 0.0263-0.0000 ( 21619 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8934 -3.8933 -3.6952 -3.6952 -3.5825 -3.5825 -3.5787 -3.5786 -3.5343 -3.5343 -3.3219 -3.3219 -3.2211 -3.2211 -3.2115 -3.2114 -2.9178 -2.9177 -2.2531 -2.2530 -2.1930 -2.1930 k = 0.0000 0.0526-0.0000 ( 21611 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8932 -3.8930 -3.6952 -3.6951 -3.5825 -3.5825 -3.5788 -3.5785 -3.5344 -3.5343 -3.3219 -3.3218 -3.2211 -3.2211 -3.2112 -3.2111 -2.9176 -2.9173 -2.2534 -2.2533 -2.1933 -2.1933 k = 0.0000 0.0789-0.0000 ( 21599 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8930 -3.8927 -3.6952 -3.6951 -3.5824 -3.5824 -3.5789 -3.5784 -3.5344 -3.5343 -3.3219 -3.3218 -3.2210 -3.2210 -3.2108 -3.2107 -2.9173 -2.9168 -2.2540 -2.2537 -2.1938 -2.1938 k = 0.0000 0.1053-0.0000 ( 21619 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8926 -3.8922 -3.6952 -3.6951 -3.5824 -3.5824 -3.5789 -3.5784 -3.5344 -3.5344 -3.3219 -3.3218 -3.2210 -3.2210 -3.2102 -3.2100 -2.9167 -2.9162 -2.2547 -2.2544 -2.1945 -2.1944 k = 0.0000 0.1316-0.0000 ( 21623 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8921 -3.8916 -3.6953 -3.6951 -3.5824 -3.5824 -3.5790 -3.5783 -3.5345 -3.5344 -3.3219 -3.3217 -3.2210 -3.2210 -3.2095 -3.2093 -2.9161 -2.9154 -2.2556 -2.2552 -2.1952 -2.1952 k = 0.0000 0.1579-0.0000 ( 21623 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8915 -3.8910 -3.6952 -3.6950 -3.5824 -3.5824 -3.5791 -3.5783 -3.5345 -3.5344 -3.3219 -3.3217 -3.2210 -3.2210 -3.2086 -3.2084 -2.9152 -2.9145 -2.2567 -2.2563 -2.1961 -2.1961 k = 0.0000 0.1842-0.0000 ( 21583 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8908 -3.8902 -3.6952 -3.6949 -3.5824 -3.5823 -3.5791 -3.5782 -3.5345 -3.5344 -3.3219 -3.3217 -3.2210 -3.2210 -3.2076 -3.2074 -2.9143 -2.9135 -2.2580 -2.2575 -2.1970 -2.1970 k = 0.0000 0.2105-0.0000 ( 21559 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8900 -3.8894 -3.6952 -3.6949 -3.5823 -3.5823 -3.5791 -3.5782 -3.5346 -3.5345 -3.3218 -3.3216 -3.2209 -3.2209 -3.2066 -3.2063 -2.9133 -2.9124 -2.2594 -2.2589 -2.1980 -2.1979 k = 0.0000 0.2368-0.0000 ( 21587 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8892 -3.8886 -3.6952 -3.6949 -3.5823 -3.5823 -3.5792 -3.5782 -3.5346 -3.5345 -3.3218 -3.3216 -3.2210 -3.2210 -3.2054 -3.2051 -2.9122 -2.9113 -2.2610 -2.2604 -2.1989 -2.1989 k = 0.0000 0.2632-0.0000 ( 21611 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8884 -3.8879 -3.6952 -3.6949 -3.5823 -3.5823 -3.5792 -3.5782 -3.5347 -3.5346 -3.3218 -3.3216 -3.2210 -3.2210 -3.2043 -3.2040 -2.9111 -2.9101 -2.2627 -2.2621 -2.1998 -2.1998 k = 0.0000 0.2895-0.0000 ( 21578 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8876 -3.8871 -3.6951 -3.6948 -3.5823 -3.5822 -3.5792 -3.5782 -3.5347 -3.5347 -3.3218 -3.3216 -3.2210 -3.2209 -3.2032 -3.2029 -2.9099 -2.9090 -2.2644 -2.2638 -2.2006 -2.2006 k = 0.0000 0.3158-0.0000 ( 21582 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8869 -3.8863 -3.6951 -3.6948 -3.5823 -3.5822 -3.5793 -3.5783 -3.5348 -3.5347 -3.3218 -3.3216 -3.2210 -3.2210 -3.2021 -3.2018 -2.9087 -2.9079 -2.2661 -2.2656 -2.2013 -2.2013 k = 0.0000 0.3421-0.0000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8861 -3.8856 -3.6950 -3.6948 -3.5823 -3.5821 -3.5792 -3.5783 -3.5348 -3.5347 -3.3217 -3.3216 -3.2210 -3.2210 -3.2010 -3.2008 -2.9077 -2.9069 -2.2678 -2.2673 -2.2019 -2.2019 k = 0.0000 0.3684-0.0000 ( 21582 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8855 -3.8850 -3.6950 -3.6948 -3.5822 -3.5821 -3.5792 -3.5784 -3.5349 -3.5348 -3.3217 -3.3216 -3.2210 -3.2210 -3.2001 -3.1999 -2.9067 -2.9060 -2.2693 -2.2689 -2.2025 -2.2025 k = 0.0000 0.3947-0.0000 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8849 -3.8845 -3.6950 -3.6948 -3.5822 -3.5821 -3.5792 -3.5785 -3.5349 -3.5348 -3.3217 -3.3216 -3.2210 -3.2210 -3.1993 -3.1991 -2.9058 -2.9052 -2.2706 -2.2703 -2.2029 -2.2029 k = 0.0000 0.4211-0.0000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8844 -3.8841 -3.6949 -3.6948 -3.5822 -3.5821 -3.5791 -3.5786 -3.5349 -3.5349 -3.3217 -3.3216 -3.2210 -3.2210 -3.1986 -3.1985 -2.9050 -2.9046 -2.2717 -2.2715 -2.2032 -2.2032 k = 0.0000 0.4474-0.0000 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0856 -14.0856 -3.8840 -3.8838 -3.6949 -3.6948 -3.5822 -3.5821 -3.5790 -3.5786 -3.5349 -3.5349 -3.3217 -3.3216 -3.2210 -3.2210 -3.1981 -3.1980 -2.9045 -2.9042 -2.2726 -2.2724 -2.2035 -2.2035 k = 0.0000 0.4737-0.0000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0856 -14.0856 -3.8838 -3.8837 -3.6948 -3.6948 -3.5821 -3.5821 -3.5789 -3.5787 -3.5349 -3.5349 -3.3216 -3.3216 -3.2210 -3.2210 -3.1978 -3.1978 -2.9041 -2.9039 -2.2730 -2.2729 -2.2036 -2.2036 k = 0.0000 0.5000-0.0000 ( 21506 PWs) bands (ev): -25.1138 -25.1138 -14.9741 -14.9741 -14.9226 -14.9226 -14.0855 -14.0855 -3.8836 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5788 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1977 -3.1977 -2.9039 -2.9039 -2.2731 -2.2731 -2.2036 -2.2036 k = 0.0000 0.5000-0.0000 ( 21506 PWs) bands (ev): -25.1138 -25.1138 -14.9741 -14.9741 -14.9226 -14.9226 -14.0855 -14.0855 -3.8836 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5788 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1977 -3.1977 -2.9039 -2.9039 -2.2731 -2.2731 -2.2036 -2.2036 k = 0.0263 0.5000-0.0000 ( 21576 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8841 -3.8841 -3.6948 -3.6948 -3.5821 -3.5821 -3.5790 -3.5790 -3.5350 -3.5350 -3.3216 -3.3216 -3.2210 -3.2210 -3.1999 -3.1999 -2.8996 -2.8996 -2.2727 -2.2727 -2.2032 -2.2032 k = 0.0526 0.5000-0.0000 ( 21566 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8855 -3.8855 -3.6948 -3.6948 -3.5821 -3.5821 -3.5793 -3.5793 -3.5353 -3.5353 -3.3216 -3.3216 -3.2211 -3.2211 -3.2062 -3.2062 -2.8870 -2.8870 -2.2714 -2.2714 -2.2020 -2.2020 k = 0.0789 0.5000-0.0000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8877 -3.8877 -3.6948 -3.6948 -3.5821 -3.5821 -3.5799 -3.5799 -3.5358 -3.5358 -3.3217 -3.3217 -3.2218 -3.2218 -3.2150 -3.2150 -2.8672 -2.8672 -2.2692 -2.2692 -2.1999 -2.1999 k = 0.1053 0.5000-0.0000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8907 -3.8907 -3.6948 -3.6948 -3.5821 -3.5821 -3.5807 -3.5807 -3.5364 -3.5364 -3.3218 -3.3218 -3.2282 -3.2282 -3.2199 -3.2199 -2.8418 -2.8418 -2.2663 -2.2663 -2.1972 -2.1972 k = 0.1316 0.5000-0.0000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8944 -3.8944 -3.6948 -3.6948 -3.5823 -3.5823 -3.5815 -3.5815 -3.5372 -3.5372 -3.3218 -3.3218 -3.2399 -3.2399 -3.2204 -3.2204 -2.8119 -2.8119 -2.2626 -2.2626 -2.1937 -2.1937 k = 0.1579 0.5000-0.0000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8987 -3.8987 -3.6948 -3.6948 -3.5832 -3.5832 -3.5818 -3.5818 -3.5381 -3.5381 -3.3219 -3.3219 -3.2520 -3.2520 -3.2206 -3.2206 -2.7786 -2.7786 -2.2583 -2.2583 -2.1897 -2.1897 k = 0.1842 0.5000-0.0000 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9034 -3.9034 -3.6948 -3.6948 -3.5844 -3.5844 -3.5818 -3.5818 -3.5391 -3.5391 -3.3220 -3.3220 -3.2638 -3.2638 -3.2207 -3.2207 -2.7429 -2.7429 -2.2535 -2.2535 -2.1851 -2.1851 k = 0.2105 0.5000-0.0000 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9084 -3.9084 -3.6948 -3.6948 -3.5858 -3.5858 -3.5818 -3.5818 -3.5402 -3.5402 -3.3222 -3.3222 -3.2750 -3.2750 -3.2208 -3.2208 -2.7056 -2.7056 -2.2483 -2.2483 -2.1803 -2.1803 k = 0.2368 0.5000-0.0000 ( 21564 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9136 -3.9136 -3.6947 -3.6947 -3.5872 -3.5872 -3.5818 -3.5818 -3.5413 -3.5413 -3.3223 -3.3223 -3.2851 -3.2851 -3.2208 -3.2208 -2.6673 -2.6673 -2.2428 -2.2428 -2.1751 -2.1751 k = 0.2632 0.5000-0.0000 ( 21550 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9187 -3.9187 -3.6947 -3.6947 -3.5886 -3.5886 -3.5817 -3.5817 -3.5424 -3.5424 -3.3225 -3.3225 -3.2943 -3.2943 -3.2209 -3.2209 -2.6288 -2.6288 -2.2373 -2.2373 -2.1699 -2.1699 k = 0.2895 0.5000-0.0000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0860 -14.0860 -3.9238 -3.9238 -3.6947 -3.6947 -3.5901 -3.5901 -3.5817 -3.5817 -3.5435 -3.5435 -3.3227 -3.3227 -3.3024 -3.3024 -3.2209 -3.2209 -2.5909 -2.5909 -2.2318 -2.2318 -2.1647 -2.1647 k = 0.3158 0.5000-0.0000 ( 21580 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0861 -14.0861 -3.9286 -3.9286 -3.6947 -3.6947 -3.5914 -3.5914 -3.5817 -3.5817 -3.5446 -3.5446 -3.3229 -3.3229 -3.3093 -3.3093 -3.2210 -3.2210 -2.5544 -2.5544 -2.2264 -2.2264 -2.1597 -2.1597 k = 0.3421 0.5000-0.0000 ( 21542 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0860 -14.0860 -3.9330 -3.9330 -3.6947 -3.6947 -3.5926 -3.5926 -3.5816 -3.5816 -3.5455 -3.5455 -3.3234 -3.3234 -3.3151 -3.3151 -3.2210 -3.2210 -2.5201 -2.5201 -2.2214 -2.2214 -2.1550 -2.1550 k = 0.3684 0.5000-0.0000 ( 21550 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0861 -14.0861 -3.9370 -3.9370 -3.6947 -3.6947 -3.5937 -3.5937 -3.5816 -3.5816 -3.5464 -3.5464 -3.3244 -3.3244 -3.3192 -3.3192 -3.2210 -3.2210 -2.4888 -2.4888 -2.2169 -2.2169 -2.1507 -2.1507 k = 0.3947 0.5000-0.0000 ( 21544 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9403 -3.9403 -3.6947 -3.6947 -3.5946 -3.5946 -3.5815 -3.5815 -3.5472 -3.5472 -3.3266 -3.3266 -3.3211 -3.3211 -3.2211 -3.2211 -2.4616 -2.4616 -2.2130 -2.2130 -2.1471 -2.1471 k = 0.4211 0.5000-0.0000 ( 21546 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9430 -3.9430 -3.6947 -3.6947 -3.5954 -3.5954 -3.5815 -3.5815 -3.5478 -3.5478 -3.3292 -3.3292 -3.3218 -3.3218 -3.2211 -3.2211 -2.4392 -2.4392 -2.2098 -2.2098 -2.1441 -2.1441 k = 0.4474 0.5000-0.0000 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9450 -3.9450 -3.6947 -3.6947 -3.5959 -3.5959 -3.5815 -3.5815 -3.5482 -3.5482 -3.3312 -3.3312 -3.3221 -3.3221 -3.2211 -3.2211 -2.4226 -2.4226 -2.2075 -2.2075 -2.1419 -2.1419 k = 0.4737 0.5000-0.0000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9462 -3.9462 -3.6947 -3.6947 -3.5963 -3.5963 -3.5815 -3.5815 -3.5485 -3.5485 -3.3324 -3.3324 -3.3222 -3.3222 -3.2212 -3.2212 -2.4123 -2.4123 -2.2060 -2.2060 -2.1406 -2.1406 k = 0.5000 0.5000-0.0000 ( 21552 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9466 -3.9466 -3.6947 -3.6947 -3.5964 -3.5964 -3.5815 -3.5815 -3.5486 -3.5486 -3.3328 -3.3328 -3.3222 -3.3222 -3.2211 -3.2211 -2.4089 -2.4089 -2.2055 -2.2055 -2.1401 -2.1401 k = 0.5000 0.5000-0.0000 ( 21552 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9466 -3.9466 -3.6947 -3.6947 -3.5964 -3.5964 -3.5815 -3.5815 -3.5486 -3.5486 -3.3328 -3.3328 -3.3222 -3.3222 -3.2211 -3.2211 -2.4089 -2.4089 -2.2055 -2.2055 -2.1401 -2.1401 k = 0.4815 0.4815-0.0000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9464 -3.9464 -3.6947 -3.6947 -3.5964 -3.5963 -3.5815 -3.5815 -3.5486 -3.5485 -3.3327 -3.3327 -3.3222 -3.3222 -3.2211 -3.2211 -2.4108 -2.4105 -2.2059 -2.2055 -2.1404 -2.1403 k = 0.4630 0.4630-0.0000 ( 21558 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9459 -3.9458 -3.6947 -3.6946 -3.5963 -3.5961 -3.5815 -3.5815 -3.5484 -3.5484 -3.3322 -3.3322 -3.3222 -3.3221 -3.2211 -3.2211 -2.4163 -2.4157 -2.2067 -2.2059 -2.1410 -2.1409 k = 0.4444 0.4444-0.0000 ( 21546 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9451 -3.9449 -3.6947 -3.6946 -3.5960 -3.5957 -3.5815 -3.5815 -3.5482 -3.5481 -3.3314 -3.3314 -3.3221 -3.3221 -3.2211 -3.2211 -2.4252 -2.4243 -2.2077 -2.2067 -2.1420 -2.1419 k = 0.4259 0.4259-0.0000 ( 21554 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9439 -3.9437 -3.6948 -3.6946 -3.5957 -3.5953 -3.5815 -3.5815 -3.5479 -3.5478 -3.3302 -3.3302 -3.3221 -3.3220 -3.2211 -3.2211 -2.4373 -2.4362 -2.2091 -2.2078 -2.1433 -2.1432 k = 0.4074 0.4074-0.0000 ( 21562 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9425 -3.9422 -3.6948 -3.6946 -3.5952 -3.5947 -3.5816 -3.5815 -3.5475 -3.5474 -3.3288 -3.3288 -3.3219 -3.3218 -3.2211 -3.2211 -2.4524 -2.4511 -2.2108 -2.2093 -2.1451 -2.1449 k = 0.3889 0.3889-0.0000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9407 -3.9403 -3.6948 -3.6946 -3.5947 -3.5941 -3.5816 -3.5816 -3.5470 -3.5469 -3.3271 -3.3271 -3.3217 -3.3216 -3.2212 -3.2211 -2.4702 -2.4688 -2.2127 -2.2111 -2.1471 -2.1470 k = 0.3704 0.3704-0.0000 ( 21558 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0861 -14.0861 -3.9386 -3.9382 -3.6949 -3.6946 -3.5940 -3.5934 -3.5816 -3.5816 -3.5464 -3.5463 -3.3253 -3.3253 -3.3211 -3.3209 -3.2211 -3.2211 -2.4903 -2.4889 -2.2148 -2.2131 -2.1494 -2.1493 k = 0.3519 0.3519-0.0000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0861 -14.0861 -3.9363 -3.9359 -3.6949 -3.6946 -3.5933 -3.5926 -3.5817 -3.5817 -3.5458 -3.5456 -3.3239 -3.3239 -3.3196 -3.3195 -3.2211 -3.2211 -2.5126 -2.5111 -2.2171 -2.2154 -2.1519 -2.1518 k = 0.3333 0.3333-0.0000 ( 21580 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0861 -14.0861 -3.9338 -3.9334 -3.6949 -3.6947 -3.5925 -3.5917 -3.5817 -3.5817 -3.5451 -3.5450 -3.3233 -3.3232 -3.3171 -3.3170 -3.2212 -3.2212 -2.5365 -2.5351 -2.2195 -2.2179 -2.1547 -2.1546 k = 0.3148 0.3148-0.0000 ( 21560 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0860 -14.0860 -3.9311 -3.9306 -3.6950 -3.6947 -3.5916 -3.5908 -3.5818 -3.5817 -3.5444 -3.5442 -3.3229 -3.3228 -3.3137 -3.3136 -3.2211 -3.2211 -2.5618 -2.5604 -2.2220 -2.2205 -2.1576 -2.1575 k = 0.2963 0.2963-0.0000 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0860 -14.0860 -3.9283 -3.9277 -3.6950 -3.6947 -3.5906 -3.5898 -3.5818 -3.5818 -3.5436 -3.5434 -3.3228 -3.3226 -3.3096 -3.3095 -3.2211 -3.2211 -2.5882 -2.5869 -2.2246 -2.2232 -2.1606 -2.1606 k = 0.2778 0.2778-0.0000 ( 21582 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0860 -14.0860 -3.9253 -3.9247 -3.6950 -3.6947 -3.5897 -3.5888 -3.5819 -3.5818 -3.5428 -3.5426 -3.3226 -3.3225 -3.3050 -3.3050 -3.2211 -3.2211 -2.6154 -2.6141 -2.2273 -2.2260 -2.1637 -2.1637 k = 0.2593 0.2593-0.0000 ( 21562 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9222 -3.9216 -3.6950 -3.6947 -3.5887 -3.5878 -3.5819 -3.5819 -3.5420 -3.5418 -3.3225 -3.3224 -3.2999 -3.2998 -3.2211 -3.2211 -2.6430 -2.6418 -2.2299 -2.2287 -2.1668 -2.1668 k = 0.2407 0.2407-0.0000 ( 21578 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0859 -14.0859 -3.9191 -3.9186 -3.6951 -3.6948 -3.5876 -3.5868 -3.5820 -3.5819 -3.5411 -3.5410 -3.3225 -3.3223 -3.2942 -3.2941 -3.2211 -3.2211 -2.6709 -2.6698 -2.2326 -2.2315 -2.1699 -2.1699 k = 0.2222 0.2222-0.0000 ( 21552 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9160 -3.9155 -3.6951 -3.6948 -3.5866 -3.5857 -3.5820 -3.5820 -3.5403 -3.5401 -3.3224 -3.3222 -3.2880 -3.2879 -3.2211 -3.2211 -2.6986 -2.6976 -2.2352 -2.2342 -2.1729 -2.1729 k = 0.2037 0.2037-0.0000 ( 21551 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9130 -3.9124 -3.6951 -3.6948 -3.5855 -3.5848 -3.5821 -3.5820 -3.5395 -3.5393 -3.3223 -3.3221 -3.2813 -3.2812 -3.2211 -3.2211 -2.7260 -2.7251 -2.2377 -2.2368 -2.1758 -2.1758 k = 0.1852 0.1852-0.0000 ( 21563 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9100 -3.9095 -3.6951 -3.6949 -3.5846 -3.5838 -3.5821 -3.5820 -3.5387 -3.5386 -3.3222 -3.3221 -3.2741 -3.2740 -3.2211 -3.2211 -2.7528 -2.7520 -2.2401 -2.2393 -2.1786 -2.1786 k = 0.1667 0.1667-0.0000 ( 21565 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9072 -3.9067 -3.6952 -3.6949 -3.5836 -3.5830 -3.5822 -3.5820 -3.5379 -3.5378 -3.3222 -3.3220 -3.2664 -3.2663 -3.2211 -3.2211 -2.7788 -2.7780 -2.2423 -2.2417 -2.1812 -2.1811 k = 0.1481 0.1481-0.0000 ( 21571 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9046 -3.9041 -3.6952 -3.6950 -3.5828 -3.5825 -3.5822 -3.5817 -3.5372 -3.5371 -3.3221 -3.3220 -3.2585 -3.2584 -3.2211 -3.2211 -2.8036 -2.8029 -2.2444 -2.2439 -2.1836 -2.1835 k = 0.1296 0.1296-0.0000 ( 21597 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.9021 -3.9017 -3.6952 -3.6950 -3.5824 -3.5824 -3.5818 -3.5811 -3.5366 -3.5365 -3.3221 -3.3220 -3.2504 -3.2503 -3.2211 -3.2211 -2.8270 -2.8263 -2.2463 -2.2459 -2.1857 -2.1856 k = 0.1111 0.1111-0.0000 ( 21617 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.9000 -3.8996 -3.6952 -3.6951 -3.5824 -3.5824 -3.5811 -3.5805 -3.5360 -3.5360 -3.3221 -3.3219 -3.2423 -3.2422 -3.2211 -3.2211 -2.8486 -2.8480 -2.2480 -2.2477 -2.1876 -2.1875 k = 0.0926 0.0926-0.0000 ( 21601 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8980 -3.8977 -3.6952 -3.6951 -3.5824 -3.5824 -3.5804 -3.5799 -3.5355 -3.5355 -3.3220 -3.3219 -3.2344 -3.2343 -3.2211 -3.2211 -2.8681 -2.8676 -2.2495 -2.2492 -2.1892 -2.1891 k = 0.0741 0.0741-0.0000 ( 21597 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8964 -3.8962 -3.6952 -3.6951 -3.5824 -3.5824 -3.5798 -3.5794 -3.5351 -3.5351 -3.3220 -3.3219 -3.2271 -3.2270 -3.2211 -3.2211 -2.8850 -2.8846 -2.2508 -2.2505 -2.1905 -2.1905 k = 0.0556 0.0556-0.0000 ( 21597 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8951 -3.8949 -3.6952 -3.6951 -3.5824 -3.5824 -3.5793 -3.5790 -3.5348 -3.5347 -3.3219 -3.3219 -3.2211 -3.2211 -3.2208 -3.2207 -2.8989 -2.8986 -2.2517 -2.2516 -2.1915 -2.1915 k = 0.0370 0.0370-0.0000 ( 21621 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8942 -3.8941 -3.6952 -3.6952 -3.5825 -3.5825 -3.5790 -3.5788 -3.5345 -3.5345 -3.3219 -3.3219 -3.2211 -3.2211 -3.2158 -3.2158 -2.9093 -2.9090 -2.2524 -2.2523 -2.1923 -2.1923 k = 0.0185 0.0185-0.0000 ( 21615 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8936 -3.8936 -3.6952 -3.6952 -3.5825 -3.5825 -3.5788 -3.5786 -3.5344 -3.5344 -3.3219 -3.3219 -3.2211 -3.2211 -3.2126 -3.2126 -2.9157 -2.9156 -2.2528 -2.2528 -2.1927 -2.1927 k = 0.0000 0.0000 0.0000 ( 21631 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8934 -3.8934 -3.6952 -3.6952 -3.5825 -3.5825 -3.5786 -3.5786 -3.5343 -3.5343 -3.3219 -3.3219 -3.2211 -3.2211 -3.2115 -3.2115 -2.9178 -2.9178 -2.2530 -2.2530 -2.1929 -2.1929 k = 0.0000 0.0000 0.0000 ( 21631 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8934 -3.8934 -3.6952 -3.6952 -3.5825 -3.5825 -3.5786 -3.5786 -3.5343 -3.5343 -3.3219 -3.3219 -3.2211 -3.2211 -3.2115 -3.2115 -2.9178 -2.9178 -2.2530 -2.2530 -2.1929 -2.1929 k = 0.0000 0.0000 0.0263 ( 21619 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8934 -3.8933 -3.6952 -3.6952 -3.5825 -3.5825 -3.5787 -3.5786 -3.5343 -3.5343 -3.3219 -3.3219 -3.2211 -3.2211 -3.2115 -3.2114 -2.9178 -2.9177 -2.2531 -2.2530 -2.1930 -2.1930 k = 0.0000 0.0000 0.0526 ( 21611 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8932 -3.8930 -3.6952 -3.6951 -3.5825 -3.5825 -3.5788 -3.5785 -3.5344 -3.5343 -3.3219 -3.3218 -3.2211 -3.2211 -3.2112 -3.2111 -2.9176 -2.9173 -2.2534 -2.2533 -2.1933 -2.1933 k = 0.0000 0.0000 0.0789 ( 21599 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8930 -3.8927 -3.6952 -3.6951 -3.5824 -3.5824 -3.5789 -3.5784 -3.5344 -3.5343 -3.3219 -3.3218 -3.2210 -3.2210 -3.2108 -3.2107 -2.9173 -2.9168 -2.2540 -2.2537 -2.1938 -2.1938 k = 0.0000 0.0000 0.1053 ( 21619 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8926 -3.8922 -3.6952 -3.6951 -3.5824 -3.5824 -3.5789 -3.5784 -3.5344 -3.5344 -3.3219 -3.3218 -3.2210 -3.2210 -3.2102 -3.2100 -2.9167 -2.9162 -2.2547 -2.2544 -2.1945 -2.1944 k = 0.0000 0.0000 0.1316 ( 21623 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8921 -3.8916 -3.6953 -3.6951 -3.5824 -3.5824 -3.5790 -3.5783 -3.5345 -3.5344 -3.3219 -3.3217 -3.2210 -3.2210 -3.2095 -3.2093 -2.9161 -2.9154 -2.2556 -2.2552 -2.1952 -2.1952 k = 0.0000 0.0000 0.1579 ( 21623 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8915 -3.8910 -3.6952 -3.6950 -3.5824 -3.5824 -3.5791 -3.5783 -3.5345 -3.5344 -3.3219 -3.3217 -3.2210 -3.2210 -3.2086 -3.2084 -2.9152 -2.9145 -2.2567 -2.2563 -2.1961 -2.1961 k = 0.0000 0.0000 0.1842 ( 21583 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8908 -3.8902 -3.6952 -3.6949 -3.5824 -3.5823 -3.5791 -3.5782 -3.5345 -3.5344 -3.3219 -3.3217 -3.2210 -3.2210 -3.2076 -3.2074 -2.9143 -2.9135 -2.2580 -2.2575 -2.1970 -2.1970 k = 0.0000 0.0000 0.2105 ( 21559 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8900 -3.8894 -3.6952 -3.6949 -3.5823 -3.5823 -3.5791 -3.5782 -3.5346 -3.5345 -3.3218 -3.3216 -3.2209 -3.2209 -3.2066 -3.2063 -2.9133 -2.9124 -2.2594 -2.2589 -2.1980 -2.1979 k = 0.0000 0.0000 0.2368 ( 21587 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8892 -3.8886 -3.6952 -3.6949 -3.5823 -3.5823 -3.5792 -3.5782 -3.5346 -3.5345 -3.3218 -3.3216 -3.2210 -3.2210 -3.2054 -3.2051 -2.9122 -2.9113 -2.2610 -2.2604 -2.1989 -2.1989 k = 0.0000 0.0000 0.2632 ( 21611 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0858 -14.0858 -3.8884 -3.8879 -3.6952 -3.6949 -3.5823 -3.5823 -3.5792 -3.5782 -3.5347 -3.5346 -3.3218 -3.3216 -3.2210 -3.2210 -3.2043 -3.2040 -2.9111 -2.9101 -2.2627 -2.2621 -2.1998 -2.1998 k = 0.0000 0.0000 0.2895 ( 21578 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8876 -3.8871 -3.6951 -3.6948 -3.5823 -3.5822 -3.5792 -3.5782 -3.5347 -3.5347 -3.3218 -3.3216 -3.2210 -3.2209 -3.2032 -3.2029 -2.9099 -2.9090 -2.2644 -2.2638 -2.2006 -2.2006 k = 0.0000 0.0000 0.3158 ( 21582 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8869 -3.8863 -3.6951 -3.6948 -3.5823 -3.5822 -3.5793 -3.5783 -3.5348 -3.5347 -3.3218 -3.3216 -3.2210 -3.2210 -3.2021 -3.2018 -2.9087 -2.9079 -2.2661 -2.2656 -2.2013 -2.2013 k = 0.0000 0.0000 0.3421 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8861 -3.8856 -3.6950 -3.6948 -3.5823 -3.5821 -3.5792 -3.5783 -3.5348 -3.5347 -3.3217 -3.3216 -3.2210 -3.2210 -3.2010 -3.2008 -2.9077 -2.9069 -2.2678 -2.2673 -2.2019 -2.2019 k = 0.0000 0.0000 0.3684 ( 21582 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8855 -3.8850 -3.6950 -3.6948 -3.5822 -3.5821 -3.5792 -3.5784 -3.5349 -3.5348 -3.3217 -3.3216 -3.2210 -3.2210 -3.2001 -3.1999 -2.9067 -2.9060 -2.2693 -2.2689 -2.2025 -2.2025 k = 0.0000 0.0000 0.3947 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8849 -3.8845 -3.6950 -3.6948 -3.5822 -3.5821 -3.5792 -3.5785 -3.5349 -3.5348 -3.3217 -3.3216 -3.2210 -3.2210 -3.1993 -3.1991 -2.9058 -2.9052 -2.2706 -2.2703 -2.2029 -2.2029 k = 0.0000 0.0000 0.4211 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8844 -3.8841 -3.6949 -3.6948 -3.5822 -3.5821 -3.5791 -3.5786 -3.5349 -3.5349 -3.3217 -3.3216 -3.2210 -3.2210 -3.1986 -3.1985 -2.9050 -2.9046 -2.2717 -2.2715 -2.2032 -2.2032 k = 0.0000 0.0000 0.4474 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0856 -14.0856 -3.8840 -3.8838 -3.6949 -3.6948 -3.5822 -3.5821 -3.5790 -3.5786 -3.5349 -3.5349 -3.3217 -3.3216 -3.2210 -3.2210 -3.1981 -3.1980 -2.9045 -2.9042 -2.2726 -2.2724 -2.2035 -2.2035 k = 0.0000 0.0000 0.4737 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0856 -14.0856 -3.8838 -3.8837 -3.6948 -3.6948 -3.5821 -3.5821 -3.5789 -3.5787 -3.5349 -3.5349 -3.3216 -3.3216 -3.2210 -3.2210 -3.1978 -3.1978 -2.9041 -2.9039 -2.2730 -2.2729 -2.2036 -2.2036 k = 0.0000 0.0000 0.5000 ( 21506 PWs) bands (ev): -25.1138 -25.1138 -14.9741 -14.9741 -14.9226 -14.9226 -14.0855 -14.0855 -3.8836 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5788 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1977 -3.1977 -2.9039 -2.9039 -2.2731 -2.2731 -2.2036 -2.2036 k = 0.0000 0.0000 0.5000 ( 21506 PWs) bands (ev): -25.1138 -25.1138 -14.9741 -14.9741 -14.9226 -14.9226 -14.0855 -14.0855 -3.8836 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5788 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1977 -3.1977 -2.9039 -2.9039 -2.2731 -2.2731 -2.2036 -2.2036 k = 0.0000 0.0263 0.5000 ( 21576 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8837 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5789 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2210 -3.2210 -3.1977 -3.1976 -2.9039 -2.9038 -2.2732 -2.2731 -2.2038 -2.2038 k = 0.0000 0.0526 0.5000 ( 21566 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8835 -3.8833 -3.6949 -3.6948 -3.5821 -3.5821 -3.5789 -3.5787 -3.5350 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1974 -3.1974 -2.9037 -2.9034 -2.2733 -2.2732 -2.2042 -2.2042 k = 0.0000 0.0789 0.5000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8833 -3.8830 -3.6949 -3.6948 -3.5822 -3.5821 -3.5790 -3.5787 -3.5350 -3.5349 -3.3217 -3.3215 -3.2209 -3.2209 -3.1971 -3.1970 -2.9034 -2.9030 -2.2734 -2.2732 -2.2050 -2.2049 k = 0.0000 0.1053 0.5000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8829 -3.8826 -3.6949 -3.6947 -3.5822 -3.5820 -3.5790 -3.5786 -3.5350 -3.5349 -3.3217 -3.3215 -3.2209 -3.2209 -3.1966 -3.1964 -2.9029 -2.9024 -2.2735 -2.2733 -2.2060 -2.2058 k = 0.0000 0.1316 0.5000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8825 -3.8820 -3.6949 -3.6947 -3.5822 -3.5820 -3.5791 -3.5786 -3.5350 -3.5350 -3.3217 -3.3215 -3.2208 -3.2208 -3.1959 -3.1958 -2.9022 -2.9016 -2.2737 -2.2735 -2.2071 -2.2070 k = 0.0000 0.1579 0.5000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8819 -3.8814 -3.6949 -3.6947 -3.5821 -3.5820 -3.5791 -3.5786 -3.5351 -3.5350 -3.3217 -3.3215 -3.2208 -3.2208 -3.1952 -3.1950 -2.9015 -2.9008 -2.2740 -2.2737 -2.2085 -2.2083 k = 0.0000 0.1842 0.5000 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0856 -14.0856 -3.8813 -3.8808 -3.6949 -3.6946 -3.5821 -3.5820 -3.5792 -3.5785 -3.5351 -3.5350 -3.3216 -3.3214 -3.2207 -3.2207 -3.1944 -3.1941 -2.9006 -2.8998 -2.2743 -2.2740 -2.2099 -2.2097 k = 0.0000 0.2105 0.5000 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8806 -3.8801 -3.6949 -3.6946 -3.5821 -3.5819 -3.5792 -3.5786 -3.5352 -3.5351 -3.3216 -3.3214 -3.2207 -3.2207 -3.1934 -3.1932 -2.8996 -2.8988 -2.2747 -2.2744 -2.2115 -2.2113 k = 0.0000 0.2368 0.5000 ( 21564 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9226 -14.0856 -14.0856 -3.8799 -3.8793 -3.6948 -3.6946 -3.5820 -3.5819 -3.5793 -3.5785 -3.5352 -3.5351 -3.3216 -3.3214 -3.2206 -3.2206 -3.1925 -3.1922 -2.8986 -2.8977 -2.2752 -2.2749 -2.2130 -2.2129 k = 0.0000 0.2632 0.5000 ( 21550 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0856 -14.0856 -3.8792 -3.8786 -3.6948 -3.6945 -3.5820 -3.5819 -3.5793 -3.5785 -3.5353 -3.5352 -3.3216 -3.3213 -3.2205 -3.2205 -3.1915 -3.1912 -2.8975 -2.8966 -2.2758 -2.2754 -2.2146 -2.2144 k = 0.0000 0.2895 0.5000 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8784 -3.8779 -3.6948 -3.6945 -3.5820 -3.5819 -3.5793 -3.5786 -3.5353 -3.5352 -3.3216 -3.3213 -3.2205 -3.2205 -3.1905 -3.1902 -2.8964 -2.8956 -2.2764 -2.2760 -2.2160 -2.2159 k = 0.0000 0.3158 0.5000 ( 21580 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8778 -3.8772 -3.6948 -3.6945 -3.5819 -3.5819 -3.5793 -3.5786 -3.5354 -3.5353 -3.3215 -3.3213 -3.2205 -3.2205 -3.1895 -3.1893 -2.8953 -2.8946 -2.2771 -2.2767 -2.2174 -2.2172 k = 0.0000 0.3421 0.5000 ( 21542 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0856 -14.0856 -3.8771 -3.8766 -3.6947 -3.6945 -3.5818 -3.5818 -3.5793 -3.5786 -3.5354 -3.5353 -3.3215 -3.3213 -3.2204 -3.2204 -3.1886 -3.1884 -2.8943 -2.8936 -2.2777 -2.2774 -2.2185 -2.2184 k = 0.0000 0.3684 0.5000 ( 21550 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8765 -3.8760 -3.6947 -3.6945 -3.5818 -3.5818 -3.5793 -3.5787 -3.5354 -3.5353 -3.3215 -3.3213 -3.2204 -3.2204 -3.1878 -3.1876 -2.8934 -2.8927 -2.2784 -2.2781 -2.2196 -2.2195 k = 0.0000 0.3947 0.5000 ( 21544 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8759 -3.8756 -3.6947 -3.6945 -3.5818 -3.5817 -3.5793 -3.5788 -3.5354 -3.5354 -3.3214 -3.3213 -3.2204 -3.2204 -3.1871 -3.1870 -2.8926 -2.8920 -2.2790 -2.2787 -2.2204 -2.2203 k = 0.0000 0.4211 0.5000 ( 21546 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8755 -3.8752 -3.6946 -3.6945 -3.5817 -3.5817 -3.5792 -3.5788 -3.5354 -3.5354 -3.3214 -3.3213 -3.2204 -3.2204 -3.1866 -3.1864 -2.8919 -2.8914 -2.2795 -2.2793 -2.2210 -2.2210 k = 0.0000 0.4474 0.5000 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8752 -3.8750 -3.6946 -3.6945 -3.5817 -3.5817 -3.5792 -3.5789 -3.5355 -3.5354 -3.3214 -3.3213 -3.2204 -3.2204 -3.1861 -3.1860 -2.8913 -2.8910 -2.2799 -2.2798 -2.2215 -2.2215 k = 0.0000 0.4737 0.5000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8749 -3.8748 -3.6946 -3.6945 -3.5817 -3.5817 -3.5792 -3.5790 -3.5355 -3.5355 -3.3214 -3.3213 -3.2204 -3.2204 -3.1858 -3.1858 -2.8910 -2.8908 -2.2801 -2.2801 -2.2218 -2.2218 k = 0.0000 0.5000 0.5000 ( 21552 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8748 -3.8748 -3.6946 -3.6946 -3.5817 -3.5817 -3.5791 -3.5791 -3.5355 -3.5355 -3.3213 -3.3213 -3.2204 -3.2204 -3.1857 -3.1857 -2.8908 -2.8908 -2.2802 -2.2802 -2.2219 -2.2219 k = 0.0000 0.5000 0.5000 ( 21552 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8748 -3.8748 -3.6946 -3.6946 -3.5817 -3.5817 -3.5791 -3.5791 -3.5355 -3.5355 -3.3213 -3.3213 -3.2204 -3.2204 -3.1857 -3.1857 -2.8908 -2.8908 -2.2802 -2.2802 -2.2219 -2.2219 k = 0.0263 0.5000 0.5000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0856 -14.0856 -3.8753 -3.8753 -3.6946 -3.6946 -3.5817 -3.5817 -3.5792 -3.5792 -3.5356 -3.5356 -3.3214 -3.3214 -3.2204 -3.2204 -3.1880 -3.1880 -2.8864 -2.8864 -2.2797 -2.2797 -2.2214 -2.2214 k = 0.0526 0.5000 0.5000 ( 21576 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8767 -3.8767 -3.6946 -3.6946 -3.5817 -3.5817 -3.5796 -3.5796 -3.5359 -3.5359 -3.3214 -3.3214 -3.2204 -3.2204 -3.1943 -3.1943 -2.8738 -2.8738 -2.2784 -2.2784 -2.2200 -2.2200 k = 0.0789 0.5000 0.5000 ( 21548 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8790 -3.8790 -3.6945 -3.6945 -3.5817 -3.5817 -3.5802 -3.5802 -3.5363 -3.5363 -3.3214 -3.3214 -3.2204 -3.2204 -3.2037 -3.2037 -2.8540 -2.8540 -2.2762 -2.2762 -2.2178 -2.2178 k = 0.1053 0.5000 0.5000 ( 21560 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8821 -3.8821 -3.6945 -3.6945 -3.5816 -3.5816 -3.5811 -3.5811 -3.5370 -3.5370 -3.3215 -3.3215 -3.2204 -3.2204 -3.2149 -3.2149 -2.8284 -2.8284 -2.2732 -2.2732 -2.2147 -2.2147 k = 0.1316 0.5000 0.5000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8859 -3.8859 -3.6945 -3.6945 -3.5821 -3.5821 -3.5816 -3.5816 -3.5378 -3.5378 -3.3216 -3.3216 -3.2270 -3.2270 -3.2205 -3.2205 -2.7983 -2.7983 -2.2695 -2.2695 -2.2109 -2.2109 k = 0.1579 0.5000 0.5000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8903 -3.8903 -3.6945 -3.6945 -3.5833 -3.5833 -3.5816 -3.5816 -3.5387 -3.5387 -3.3216 -3.3216 -3.2392 -3.2392 -3.2205 -3.2205 -2.7649 -2.7649 -2.2652 -2.2652 -2.2064 -2.2064 k = 0.1842 0.5000 0.5000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.8952 -3.8952 -3.6945 -3.6945 -3.5847 -3.5847 -3.5815 -3.5815 -3.5397 -3.5397 -3.3217 -3.3217 -3.2510 -3.2510 -3.2205 -3.2205 -2.7289 -2.7289 -2.2604 -2.2604 -2.2014 -2.2014 k = 0.2105 0.5000 0.5000 ( 21560 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9003 -3.9003 -3.6945 -3.6945 -3.5861 -3.5861 -3.5815 -3.5815 -3.5408 -3.5408 -3.3218 -3.3218 -3.2620 -3.2620 -3.2206 -3.2206 -2.6913 -2.6913 -2.2551 -2.2551 -2.1960 -2.1960 k = 0.2368 0.5000 0.5000 ( 21560 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9057 -3.9057 -3.6945 -3.6945 -3.5875 -3.5875 -3.5814 -3.5814 -3.5420 -3.5420 -3.3219 -3.3219 -3.2721 -3.2721 -3.2206 -3.2206 -2.6527 -2.6527 -2.2496 -2.2496 -2.1903 -2.1903 k = 0.2632 0.5000 0.5000 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9110 -3.9110 -3.6945 -3.6945 -3.5890 -3.5890 -3.5814 -3.5814 -3.5431 -3.5431 -3.3220 -3.3220 -3.2812 -3.2812 -3.2206 -3.2206 -2.6140 -2.6140 -2.2439 -2.2439 -2.1845 -2.1845 k = 0.2895 0.5000 0.5000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0861 -14.0861 -3.9163 -3.9163 -3.6945 -3.6945 -3.5905 -3.5905 -3.5814 -3.5814 -3.5443 -3.5443 -3.3221 -3.3221 -3.2893 -3.2893 -3.2207 -3.2207 -2.5758 -2.5758 -2.2383 -2.2383 -2.1788 -2.1788 k = 0.3158 0.5000 0.5000 ( 21588 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9227 -14.9227 -14.0860 -14.0860 -3.9212 -3.9212 -3.6945 -3.6945 -3.5918 -3.5918 -3.5813 -3.5813 -3.5454 -3.5454 -3.3223 -3.3223 -3.2964 -3.2964 -3.2207 -3.2207 -2.5389 -2.5389 -2.2329 -2.2329 -2.1732 -2.1732 k = 0.3421 0.5000 0.5000 ( 21596 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0861 -14.0861 -3.9258 -3.9258 -3.6945 -3.6945 -3.5931 -3.5931 -3.5813 -3.5813 -3.5464 -3.5464 -3.3224 -3.3224 -3.3024 -3.3024 -3.2208 -3.2208 -2.5043 -2.5043 -2.2279 -2.2279 -2.1681 -2.1681 k = 0.3684 0.5000 0.5000 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0861 -14.0861 -3.9298 -3.9298 -3.6945 -3.6945 -3.5942 -3.5942 -3.5813 -3.5813 -3.5472 -3.5472 -3.3224 -3.3224 -3.3074 -3.3074 -3.2208 -3.2208 -2.4728 -2.4728 -2.2232 -2.2232 -2.1634 -2.1634 k = 0.3947 0.5000 0.5000 ( 21604 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0862 -14.0862 -3.9332 -3.9332 -3.6945 -3.6945 -3.5952 -3.5952 -3.5812 -3.5812 -3.5480 -3.5480 -3.3225 -3.3225 -3.3114 -3.3114 -3.2209 -3.2209 -2.4453 -2.4453 -2.2192 -2.2192 -2.1594 -2.1594 k = 0.4211 0.5000 0.5000 ( 21612 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9360 -3.9360 -3.6945 -3.6945 -3.5959 -3.5959 -3.5812 -3.5812 -3.5487 -3.5487 -3.3226 -3.3226 -3.3145 -3.3145 -3.2209 -3.2209 -2.4228 -2.4228 -2.2160 -2.2160 -2.1561 -2.1561 k = 0.4474 0.5000 0.5000 ( 21628 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9380 -3.9380 -3.6945 -3.6945 -3.5965 -3.5965 -3.5812 -3.5812 -3.5492 -3.5492 -3.3226 -3.3226 -3.3167 -3.3167 -3.2209 -3.2209 -2.4060 -2.4060 -2.2135 -2.2135 -2.1537 -2.1537 k = 0.4737 0.5000 0.5000 ( 21632 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0864 -14.0864 -3.9393 -3.9393 -3.6945 -3.6945 -3.5969 -3.5969 -3.5812 -3.5812 -3.5494 -3.5494 -3.3226 -3.3226 -3.3180 -3.3180 -3.2209 -3.2209 -2.3957 -2.3957 -2.2120 -2.2120 -2.1522 -2.1522 k = 0.5000 0.5000 0.5000 ( 21584 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9396 -3.9396 -3.6944 -3.6944 -3.5969 -3.5969 -3.5812 -3.5812 -3.5495 -3.5495 -3.3226 -3.3226 -3.3185 -3.3185 -3.2209 -3.2209 -2.3922 -2.3922 -2.2115 -2.2115 -2.1517 -2.1517 k = 0.5000 0.5000 0.5000 ( 21584 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9396 -3.9396 -3.6944 -3.6944 -3.5969 -3.5969 -3.5812 -3.5812 -3.5495 -3.5495 -3.3226 -3.3226 -3.3185 -3.3185 -3.2209 -3.2209 -2.3922 -2.3922 -2.2115 -2.2115 -2.1517 -2.1517 k = 0.4815 0.4815 0.5000 ( 21620 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9395 -3.9394 -3.6945 -3.6944 -3.5969 -3.5968 -3.5812 -3.5812 -3.5495 -3.5494 -3.3226 -3.3226 -3.3183 -3.3183 -3.2209 -3.2209 -2.3942 -2.3938 -2.2119 -2.2116 -2.1519 -2.1519 k = 0.4630 0.4630 0.5000 ( 21624 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0864 -14.0864 -3.9390 -3.9389 -3.6945 -3.6944 -3.5968 -3.5966 -3.5812 -3.5812 -3.5493 -3.5493 -3.3226 -3.3226 -3.3178 -3.3178 -3.2209 -3.2209 -2.3997 -2.3991 -2.2127 -2.2121 -2.1526 -2.1525 k = 0.4444 0.4444 0.5000 ( 21612 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9381 -3.9379 -3.6945 -3.6944 -3.5966 -3.5963 -3.5812 -3.5812 -3.5491 -3.5490 -3.3226 -3.3226 -3.3169 -3.3169 -3.2209 -3.2209 -2.4086 -2.4077 -2.2139 -2.2130 -2.1536 -2.1536 k = 0.4259 0.4259 0.5000 ( 21616 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9369 -3.9367 -3.6946 -3.6944 -3.5962 -3.5958 -3.5812 -3.5812 -3.5488 -3.5487 -3.3226 -3.3226 -3.3157 -3.3157 -3.2209 -3.2209 -2.4208 -2.4197 -2.2155 -2.2144 -2.1551 -2.1550 k = 0.4074 0.4074 0.5000 ( 21588 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0862 -14.0862 -3.9354 -3.9351 -3.6946 -3.6944 -3.5957 -3.5953 -3.5812 -3.5812 -3.5483 -3.5482 -3.3226 -3.3225 -3.3142 -3.3141 -3.2209 -3.2209 -2.4359 -2.4347 -2.2174 -2.2162 -2.1568 -2.1568 k = 0.3889 0.3889 0.5000 ( 21590 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0862 -14.0862 -3.9335 -3.9332 -3.6946 -3.6944 -3.5952 -3.5946 -3.5813 -3.5813 -3.5479 -3.5477 -3.3226 -3.3225 -3.3122 -3.3122 -3.2209 -3.2209 -2.4538 -2.4524 -2.2196 -2.2183 -2.1590 -2.1589 k = 0.3704 0.3704 0.5000 ( 21588 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0861 -14.0861 -3.9314 -3.9310 -3.6946 -3.6944 -3.5945 -3.5939 -3.5813 -3.5813 -3.5473 -3.5471 -3.3225 -3.3224 -3.3098 -3.3098 -3.2209 -3.2209 -2.4740 -2.4727 -2.2221 -2.2208 -2.1614 -2.1613 k = 0.3519 0.3519 0.5000 ( 21582 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0861 -14.0861 -3.9290 -3.9286 -3.6946 -3.6944 -3.5938 -3.5931 -3.5813 -3.5813 -3.5466 -3.5464 -3.3225 -3.3224 -3.3071 -3.3071 -3.2209 -3.2209 -2.4963 -2.4950 -2.2249 -2.2236 -2.1641 -2.1639 k = 0.3333 0.3333 0.5000 ( 21590 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0861 -14.0861 -3.9264 -3.9259 -3.6947 -3.6944 -3.5929 -3.5922 -3.5814 -3.5814 -3.5459 -3.5457 -3.3225 -3.3223 -3.3039 -3.3038 -3.2209 -3.2209 -2.5204 -2.5191 -2.2278 -2.2266 -2.1669 -2.1667 k = 0.3148 0.3148 0.5000 ( 21582 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0860 -14.0860 -3.9235 -3.9230 -3.6947 -3.6944 -3.5921 -3.5913 -3.5814 -3.5814 -3.5452 -3.5450 -3.3224 -3.3223 -3.3002 -3.3002 -3.2208 -3.2208 -2.5459 -2.5446 -2.2310 -2.2298 -2.1699 -2.1697 k = 0.2963 0.2963 0.5000 ( 21554 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9205 -3.9200 -3.6947 -3.6944 -3.5911 -3.5903 -3.5815 -3.5814 -3.5444 -3.5442 -3.3224 -3.3222 -3.2960 -3.2960 -3.2208 -3.2208 -2.5724 -2.5712 -2.2342 -2.2331 -2.1730 -2.1728 k = 0.2778 0.2778 0.5000 ( 21562 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9174 -3.9168 -3.6947 -3.6944 -3.5901 -3.5892 -3.5815 -3.5815 -3.5435 -3.5434 -3.3223 -3.3221 -3.2914 -3.2913 -3.2208 -3.2208 -2.5997 -2.5986 -2.2376 -2.2366 -2.1761 -2.1759 k = 0.2593 0.2593 0.5000 ( 21578 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9227 -14.9227 -14.0859 -14.0859 -3.9142 -3.9136 -3.6948 -3.6945 -3.5891 -3.5882 -3.5816 -3.5816 -3.5427 -3.5425 -3.3223 -3.3221 -3.2862 -3.2862 -3.2208 -3.2208 -2.6275 -2.6264 -2.2411 -2.2402 -2.1792 -2.1790 k = 0.2407 0.2407 0.5000 ( 21590 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0860 -14.0860 -3.9109 -3.9104 -3.6948 -3.6945 -3.5881 -3.5872 -3.5817 -3.5816 -3.5419 -3.5417 -3.3222 -3.3220 -3.2805 -3.2805 -3.2208 -3.2208 -2.6555 -2.6545 -2.2445 -2.2438 -2.1823 -2.1820 k = 0.2222 0.2222 0.5000 ( 21566 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0859 -14.0859 -3.9077 -3.9071 -3.6948 -3.6945 -3.5870 -3.5861 -3.5817 -3.5816 -3.5410 -3.5408 -3.3222 -3.3220 -3.2743 -3.2743 -3.2207 -3.2207 -2.6834 -2.6825 -2.2480 -2.2473 -2.1852 -2.1849 k = 0.2037 0.2037 0.5000 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9226 -14.0859 -14.0859 -3.9045 -3.9039 -3.6948 -3.6945 -3.5860 -3.5851 -3.5817 -3.5817 -3.5402 -3.5400 -3.3221 -3.3219 -3.2676 -3.2676 -3.2207 -3.2207 -2.7110 -2.7101 -2.2514 -2.2508 -2.1880 -2.1877 k = 0.1852 0.1852 0.5000 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.9013 -3.9008 -3.6948 -3.6946 -3.5850 -3.5841 -3.5818 -3.5817 -3.5394 -3.5392 -3.3220 -3.3218 -3.2605 -3.2604 -3.2207 -3.2207 -2.7380 -2.7372 -2.2547 -2.2542 -2.1906 -2.1904 k = 0.1667 0.1667 0.5000 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8984 -3.8979 -3.6948 -3.6946 -3.5841 -3.5832 -3.5818 -3.5816 -3.5386 -3.5385 -3.3220 -3.3218 -3.2529 -3.2528 -3.2206 -3.2206 -2.7641 -2.7633 -2.2578 -2.2574 -2.1930 -2.1928 k = 0.1481 0.1481 0.5000 ( 21578 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8956 -3.8951 -3.6949 -3.6946 -3.5833 -3.5823 -3.5819 -3.5816 -3.5379 -3.5378 -3.3219 -3.3218 -3.2451 -3.2450 -3.2206 -3.2206 -2.7890 -2.7884 -2.2608 -2.2604 -2.1952 -2.1950 k = 0.1296 0.1296 0.5000 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8930 -3.8926 -3.6949 -3.6947 -3.5827 -3.5819 -3.5815 -3.5814 -3.5372 -3.5372 -3.3219 -3.3217 -3.2371 -3.2370 -3.2204 -3.2204 -2.8126 -2.8120 -2.2635 -2.2632 -2.1972 -2.1970 k = 0.1111 0.1111 0.5000 ( 21562 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8906 -3.8903 -3.6949 -3.6947 -3.5823 -3.5820 -3.5810 -3.5808 -3.5367 -3.5366 -3.3218 -3.3217 -3.2293 -3.2292 -3.2201 -3.2201 -2.8343 -2.8338 -2.2660 -2.2657 -2.1989 -2.1987 k = 0.0926 0.0926 0.5000 ( 21576 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8886 -3.8883 -3.6949 -3.6947 -3.5822 -3.5820 -3.5804 -3.5802 -3.5362 -3.5361 -3.3218 -3.3216 -3.2231 -3.2230 -3.2184 -3.2184 -2.8539 -2.8534 -2.2681 -2.2679 -2.2004 -2.2002 k = 0.0741 0.0741 0.5000 ( 21578 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8869 -3.8867 -3.6949 -3.6947 -3.5822 -3.5820 -3.5799 -3.5797 -3.5357 -3.5357 -3.3217 -3.3216 -3.2214 -3.2214 -3.2128 -3.2127 -2.8709 -2.8705 -2.2699 -2.2697 -2.2015 -2.2014 k = 0.0556 0.0556 0.5000 ( 21578 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0858 -14.0858 -3.8855 -3.8853 -3.6949 -3.6948 -3.5822 -3.5821 -3.5795 -3.5793 -3.5354 -3.5353 -3.3217 -3.3216 -3.2211 -3.2211 -3.2068 -3.2067 -2.8849 -2.8846 -2.2713 -2.2712 -2.2025 -2.2024 k = 0.0370 0.0370 0.5000 ( 21584 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9226 -14.0858 -14.0858 -3.8845 -3.8844 -3.6949 -3.6948 -3.5821 -3.5821 -3.5792 -3.5790 -3.5351 -3.5351 -3.3217 -3.3216 -3.2210 -3.2210 -3.2019 -3.2019 -2.8953 -2.8951 -2.2723 -2.2723 -2.2031 -2.2031 k = 0.0185 0.0185 0.5000 ( 21576 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8839 -3.8838 -3.6948 -3.6948 -3.5821 -3.5821 -3.5789 -3.5789 -3.5350 -3.5350 -3.3216 -3.3216 -3.2210 -3.2210 -3.1988 -3.1988 -2.9017 -2.9017 -2.2730 -2.2729 -2.2035 -2.2035 k = 0.0000 0.0000 0.5000 ( 21506 PWs) bands (ev): -25.1138 -25.1138 -14.9741 -14.9741 -14.9226 -14.9226 -14.0855 -14.0855 -3.8836 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5788 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1977 -3.1977 -2.9039 -2.9039 -2.2731 -2.2731 -2.2036 -2.2036 k = 0.0000 0.5000-0.0000 ( 21506 PWs) bands (ev): -25.1138 -25.1138 -14.9741 -14.9741 -14.9226 -14.9226 -14.0855 -14.0855 -3.8836 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5788 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1977 -3.1977 -2.9039 -2.9039 -2.2731 -2.2731 -2.2036 -2.2036 k = 0.0000 0.5000 0.0263 ( 21576 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8837 -3.8836 -3.6948 -3.6948 -3.5821 -3.5821 -3.5789 -3.5788 -3.5349 -3.5349 -3.3216 -3.3216 -3.2210 -3.2210 -3.1977 -3.1976 -2.9039 -2.9038 -2.2732 -2.2731 -2.2038 -2.2038 k = 0.0000 0.5000 0.0526 ( 21566 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8835 -3.8833 -3.6949 -3.6948 -3.5821 -3.5821 -3.5789 -3.5787 -3.5350 -3.5349 -3.3216 -3.3216 -3.2209 -3.2209 -3.1974 -3.1974 -2.9037 -2.9034 -2.2733 -2.2732 -2.2042 -2.2042 k = 0.0000 0.5000 0.0789 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8833 -3.8830 -3.6949 -3.6948 -3.5822 -3.5821 -3.5790 -3.5787 -3.5350 -3.5349 -3.3217 -3.3215 -3.2209 -3.2209 -3.1971 -3.1970 -2.9034 -2.9030 -2.2734 -2.2732 -2.2050 -2.2049 k = 0.0000 0.5000 0.1053 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8829 -3.8826 -3.6949 -3.6947 -3.5822 -3.5820 -3.5790 -3.5786 -3.5350 -3.5349 -3.3217 -3.3215 -3.2209 -3.2209 -3.1966 -3.1964 -2.9029 -2.9024 -2.2735 -2.2733 -2.2060 -2.2058 k = 0.0000 0.5000 0.1316 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8825 -3.8820 -3.6949 -3.6947 -3.5822 -3.5820 -3.5791 -3.5786 -3.5350 -3.5350 -3.3217 -3.3215 -3.2208 -3.2208 -3.1959 -3.1958 -2.9022 -2.9016 -2.2737 -2.2735 -2.2071 -2.2070 k = 0.0000 0.5000 0.1579 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8819 -3.8814 -3.6949 -3.6947 -3.5821 -3.5820 -3.5791 -3.5786 -3.5351 -3.5350 -3.3217 -3.3215 -3.2208 -3.2208 -3.1952 -3.1950 -2.9015 -2.9008 -2.2740 -2.2737 -2.2085 -2.2083 k = 0.0000 0.5000 0.1842 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0856 -14.0856 -3.8813 -3.8808 -3.6949 -3.6946 -3.5821 -3.5820 -3.5792 -3.5785 -3.5351 -3.5350 -3.3216 -3.3214 -3.2207 -3.2207 -3.1944 -3.1941 -2.9006 -2.8998 -2.2743 -2.2740 -2.2099 -2.2097 k = 0.0000 0.5000 0.2105 ( 21574 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8806 -3.8801 -3.6949 -3.6946 -3.5821 -3.5819 -3.5792 -3.5786 -3.5352 -3.5351 -3.3216 -3.3214 -3.2207 -3.2207 -3.1934 -3.1932 -2.8996 -2.8988 -2.2747 -2.2744 -2.2115 -2.2113 k = 0.0000 0.5000 0.2368 ( 21564 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9226 -14.0856 -14.0856 -3.8799 -3.8793 -3.6948 -3.6946 -3.5820 -3.5819 -3.5793 -3.5785 -3.5352 -3.5351 -3.3216 -3.3214 -3.2206 -3.2206 -3.1925 -3.1922 -2.8986 -2.8977 -2.2752 -2.2749 -2.2130 -2.2129 k = 0.0000 0.5000 0.2632 ( 21550 PWs) bands (ev): -25.1138 -25.1138 -14.9742 -14.9742 -14.9226 -14.9226 -14.0856 -14.0856 -3.8792 -3.8786 -3.6948 -3.6945 -3.5820 -3.5819 -3.5793 -3.5785 -3.5353 -3.5352 -3.3216 -3.3213 -3.2205 -3.2205 -3.1915 -3.1912 -2.8975 -2.8966 -2.2758 -2.2754 -2.2146 -2.2144 k = 0.0000 0.5000 0.2895 ( 21570 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8784 -3.8779 -3.6948 -3.6945 -3.5820 -3.5819 -3.5793 -3.5786 -3.5353 -3.5352 -3.3216 -3.3213 -3.2205 -3.2205 -3.1905 -3.1902 -2.8964 -2.8956 -2.2764 -2.2760 -2.2160 -2.2159 k = 0.0000 0.5000 0.3158 ( 21580 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0857 -14.0857 -3.8778 -3.8772 -3.6948 -3.6945 -3.5819 -3.5819 -3.5793 -3.5786 -3.5354 -3.5353 -3.3215 -3.3213 -3.2205 -3.2205 -3.1895 -3.1893 -2.8953 -2.8946 -2.2771 -2.2767 -2.2174 -2.2172 k = 0.0000 0.5000 0.3421 ( 21542 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0856 -14.0856 -3.8771 -3.8766 -3.6947 -3.6945 -3.5818 -3.5818 -3.5793 -3.5786 -3.5354 -3.5353 -3.3215 -3.3213 -3.2204 -3.2204 -3.1886 -3.1884 -2.8943 -2.8936 -2.2777 -2.2774 -2.2185 -2.2184 k = 0.0000 0.5000 0.3684 ( 21550 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8765 -3.8760 -3.6947 -3.6945 -3.5818 -3.5818 -3.5793 -3.5787 -3.5354 -3.5353 -3.3215 -3.3213 -3.2204 -3.2204 -3.1878 -3.1876 -2.8934 -2.8927 -2.2784 -2.2781 -2.2196 -2.2195 k = 0.0000 0.5000 0.3947 ( 21544 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8759 -3.8756 -3.6947 -3.6945 -3.5818 -3.5817 -3.5793 -3.5788 -3.5354 -3.5354 -3.3214 -3.3213 -3.2204 -3.2204 -3.1871 -3.1870 -2.8926 -2.8920 -2.2790 -2.2787 -2.2204 -2.2203 k = 0.0000 0.5000 0.4211 ( 21546 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8755 -3.8752 -3.6946 -3.6945 -3.5817 -3.5817 -3.5792 -3.5788 -3.5354 -3.5354 -3.3214 -3.3213 -3.2204 -3.2204 -3.1866 -3.1864 -2.8919 -2.8914 -2.2795 -2.2793 -2.2210 -2.2210 k = 0.0000 0.5000 0.4474 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8752 -3.8750 -3.6946 -3.6945 -3.5817 -3.5817 -3.5792 -3.5789 -3.5355 -3.5354 -3.3214 -3.3213 -3.2204 -3.2204 -3.1861 -3.1860 -2.8913 -2.8910 -2.2799 -2.2798 -2.2215 -2.2215 k = 0.0000 0.5000 0.4737 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8749 -3.8748 -3.6946 -3.6945 -3.5817 -3.5817 -3.5792 -3.5790 -3.5355 -3.5355 -3.3214 -3.3213 -3.2204 -3.2204 -3.1858 -3.1858 -2.8910 -2.8908 -2.2801 -2.2801 -2.2218 -2.2218 k = 0.0000 0.5000 0.5000 ( 21552 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0857 -14.0857 -3.8748 -3.8748 -3.6946 -3.6946 -3.5817 -3.5817 -3.5791 -3.5791 -3.5355 -3.5355 -3.3213 -3.3213 -3.2204 -3.2204 -3.1857 -3.1857 -2.8908 -2.8908 -2.2802 -2.2802 -2.2219 -2.2219 k = 0.5000 0.5000-0.0000 ( 21552 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9466 -3.9466 -3.6947 -3.6947 -3.5964 -3.5964 -3.5815 -3.5815 -3.5486 -3.5486 -3.3328 -3.3328 -3.3222 -3.3222 -3.2211 -3.2211 -2.4089 -2.4089 -2.2055 -2.2055 -2.1401 -2.1401 k = 0.5000 0.5000 0.0263 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9466 -3.9465 -3.6947 -3.6947 -3.5965 -3.5963 -3.5815 -3.5815 -3.5486 -3.5486 -3.3327 -3.3327 -3.3222 -3.3222 -3.2211 -3.2211 -2.4090 -2.4086 -2.2057 -2.2054 -2.1403 -2.1402 k = 0.5000 0.5000 0.0526 ( 21576 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9465 -3.9463 -3.6947 -3.6946 -3.5966 -3.5963 -3.5815 -3.5815 -3.5487 -3.5486 -3.3325 -3.3325 -3.3222 -3.3222 -3.2211 -3.2211 -2.4089 -2.4081 -2.2060 -2.2053 -2.1406 -2.1404 k = 0.5000 0.5000 0.0789 ( 21548 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9463 -3.9460 -3.6947 -3.6946 -3.5966 -3.5962 -3.5815 -3.5814 -3.5487 -3.5486 -3.3320 -3.3320 -3.3222 -3.3222 -3.2211 -3.2211 -2.4085 -2.4074 -2.2062 -2.2053 -2.1410 -2.1408 k = 0.5000 0.5000 0.1053 ( 21560 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9460 -3.9457 -3.6948 -3.6946 -3.5967 -3.5962 -3.5815 -3.5814 -3.5488 -3.5486 -3.3314 -3.3313 -3.3222 -3.3222 -3.2211 -3.2211 -2.4080 -2.4065 -2.2066 -2.2053 -2.1416 -2.1413 k = 0.5000 0.5000 0.1316 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9456 -3.9453 -3.6948 -3.6945 -3.5968 -3.5962 -3.5814 -3.5814 -3.5488 -3.5486 -3.3306 -3.3306 -3.3223 -3.3222 -3.2211 -3.2211 -2.4073 -2.4055 -2.2069 -2.2053 -2.1424 -2.1420 k = 0.5000 0.5000 0.1579 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9452 -3.9448 -3.6948 -3.6945 -3.5968 -3.5962 -3.5814 -3.5814 -3.5489 -3.5487 -3.3297 -3.3296 -3.3223 -3.3222 -3.2211 -3.2211 -2.4064 -2.4044 -2.2073 -2.2055 -2.1432 -2.1428 k = 0.5000 0.5000 0.1842 ( 21568 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9447 -3.9443 -3.6948 -3.6945 -3.5969 -3.5962 -3.5814 -3.5814 -3.5490 -3.5487 -3.3287 -3.3286 -3.3223 -3.3222 -3.2211 -3.2211 -2.4054 -2.4031 -2.2078 -2.2057 -2.1441 -2.1437 k = 0.5000 0.5000 0.2105 ( 21560 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9442 -3.9437 -3.6947 -3.6944 -3.5970 -3.5962 -3.5814 -3.5813 -3.5490 -3.5488 -3.3276 -3.3275 -3.3223 -3.3222 -3.2211 -3.2211 -2.4042 -2.4018 -2.2082 -2.2060 -2.1450 -2.1446 k = 0.5000 0.5000 0.2368 ( 21560 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9437 -3.9431 -3.6947 -3.6944 -3.5970 -3.5962 -3.5813 -3.5813 -3.5491 -3.5488 -3.3265 -3.3264 -3.3223 -3.3222 -3.2210 -3.2210 -2.4029 -2.4004 -2.2087 -2.2063 -2.1460 -2.1456 k = 0.5000 0.5000 0.2632 ( 21556 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9431 -3.9426 -3.6947 -3.6944 -3.5971 -3.5963 -3.5813 -3.5813 -3.5492 -3.5489 -3.3253 -3.3253 -3.3222 -3.3222 -3.2210 -3.2210 -2.4016 -2.3990 -2.2093 -2.2068 -2.1469 -2.1465 k = 0.5000 0.5000 0.2895 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9425 -3.9420 -3.6947 -3.6944 -3.5971 -3.5963 -3.5813 -3.5813 -3.5493 -3.5490 -3.3243 -3.3242 -3.3221 -3.3221 -3.2210 -3.2210 -2.4002 -2.3976 -2.2098 -2.2073 -2.1478 -2.1475 k = 0.5000 0.5000 0.3158 ( 21588 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9420 -3.9415 -3.6947 -3.6944 -3.5971 -3.5964 -3.5813 -3.5813 -3.5493 -3.5491 -3.3234 -3.3233 -3.3219 -3.3219 -3.2210 -3.2210 -2.3988 -2.3963 -2.2103 -2.2079 -2.1487 -2.1484 k = 0.5000 0.5000 0.3421 ( 21596 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9414 -3.9410 -3.6946 -3.6944 -3.5972 -3.5965 -3.5812 -3.5812 -3.5494 -3.5492 -3.3230 -3.3229 -3.3214 -3.3214 -3.2210 -3.2210 -2.3974 -2.3952 -2.2107 -2.2085 -2.1494 -2.1492 k = 0.5000 0.5000 0.3684 ( 21572 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9226 -14.9226 -14.0863 -14.0863 -3.9410 -3.9406 -3.6946 -3.6943 -3.5971 -3.5965 -3.5812 -3.5812 -3.5494 -3.5492 -3.3228 -3.3227 -3.3206 -3.3206 -3.2209 -3.2209 -2.3962 -2.3941 -2.2111 -2.2091 -2.1501 -2.1499 k = 0.5000 0.5000 0.3947 ( 21604 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9405 -3.9402 -3.6946 -3.6944 -3.5971 -3.5966 -3.5812 -3.5812 -3.5495 -3.5493 -3.3227 -3.3226 -3.3199 -3.3199 -3.2209 -3.2209 -2.3950 -2.3933 -2.2115 -2.2097 -2.1507 -2.1506 k = 0.5000 0.5000 0.4211 ( 21612 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9402 -3.9399 -3.6945 -3.6944 -3.5971 -3.5967 -3.5812 -3.5812 -3.5495 -3.5494 -3.3227 -3.3226 -3.3193 -3.3193 -3.2209 -3.2209 -2.3940 -2.3927 -2.2117 -2.2103 -2.1511 -2.1511 k = 0.5000 0.5000 0.4474 ( 21628 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9399 -3.9398 -3.6945 -3.6944 -3.5971 -3.5968 -3.5812 -3.5812 -3.5495 -3.5494 -3.3227 -3.3226 -3.3188 -3.3188 -3.2209 -3.2209 -2.3932 -2.3923 -2.2118 -2.2108 -2.1515 -2.1514 k = 0.5000 0.5000 0.4737 ( 21632 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9397 -3.9397 -3.6945 -3.6945 -3.5970 -3.5969 -3.5812 -3.5812 -3.5495 -3.5495 -3.3227 -3.3226 -3.3186 -3.3186 -3.2209 -3.2209 -2.3926 -2.3921 -2.2117 -2.2112 -2.1516 -2.1516 k = 0.5000 0.5000 0.5000 ( 21584 PWs) bands (ev): -25.1139 -25.1139 -14.9742 -14.9742 -14.9227 -14.9227 -14.0863 -14.0863 -3.9396 -3.9396 -3.6944 -3.6944 -3.5969 -3.5969 -3.5812 -3.5812 -3.5495 -3.5495 -3.3226 -3.3226 -3.3185 -3.3185 -3.2209 -3.2209 -2.3922 -2.3922 -2.2115 -2.2115 -2.1517 -2.1517 Writing output data file Fe2O.save init_run : 1.27s CPU 0.82s WALL ( 1 calls) electrons : 206.86s CPU 149.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.28s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 206.86s CPU 149.97s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.02s WALL ( 1 calls) newd : 0.28s CPU 0.18s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.33s WALL ( 196 calls) cegterg : 168.96s CPU 128.52s WALL ( 196 calls) Called by sum_band: Called by *egterg: h_psi : 142.83s CPU 98.02s WALL ( 3259 calls) s_psi : 2.74s CPU 1.88s WALL ( 3259 calls) g_psi : 0.26s CPU 0.22s WALL ( 2867 calls) cdiaghg : 36.54s CPU 30.33s WALL ( 3063 calls) cegterg:over : 6.59s CPU 5.54s WALL ( 2867 calls) cegterg:upda : 6.30s CPU 5.04s WALL ( 2867 calls) cegterg:last : 3.28s CPU 3.00s WALL ( 784 calls) cdiaghg:chol : 1.67s CPU 1.38s WALL ( 3063 calls) cdiaghg:inve : 0.27s CPU 0.25s WALL ( 3063 calls) cdiaghg:para : 2.58s CPU 2.19s WALL ( 6126 calls) Called by h_psi: h_psi:vloc : 135.32s CPU 92.58s WALL ( 3259 calls) h_psi:vnl : 7.25s CPU 5.25s WALL ( 3259 calls) add_vuspsi : 3.66s CPU 2.48s WALL ( 3259 calls) General routines calbec : 3.56s CPU 2.75s WALL ( 3259 calls) fft : 0.11s CPU 0.06s WALL ( 19 calls) ffts : 0.05s CPU 0.03s WALL ( 4 calls) fftw : 128.89s CPU 87.89s WALL ( 282680 calls) interpolate : 0.07s CPU 0.03s WALL ( 4 calls) davcio : 0.20s CPU 0.77s WALL ( 392 calls) Parallel routines fft_scatter : 88.56s CPU 64.42s WALL ( 282703 calls) PWSCF : 3m57.46s CPU 3m 8.63s WALL This run was terminated on: 6:58:11 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=