Program PWSCF v.5.4.0 starts on 10Feb2017 at 18:18: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiBH4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 51 14 2881 2881 426 Max 52 52 15 2887 2887 433 Sum 1843 1843 511 103819 103819 15375 bravais-lattice index = 14 lattice parameter (alat) = 8.0629 a.u. unit-cell volume = 736.4814 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.062894 celldm(2)= 1.000000 celldm(3)= 1.622401 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.622401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616370 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8112007 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8112007 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8112007 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8112007 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8112007 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8112007 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0031847 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0031847 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0031847 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0031847 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0031847 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0031847 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0031847 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0031847 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0031847 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0031847 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0031847 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0031847 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0031847 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0031847 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0031847 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0031847 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0031847 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0031847 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0031847 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0031847 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0031847 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0031847 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0031847 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0031847 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0031847 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0031847 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0031847 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0031847 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0031847 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0031847 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0031847 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0031847 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0031847 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0031847 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0031847 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0031847 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0031847 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0031847 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0031847 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0031847 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0031847 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0031847 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031847 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031847 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0031847 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0031847 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0031847 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0031847 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0031847 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0031847 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0031847 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0031847 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0031847 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0031847 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0031847 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0031847 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0031847 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0031847 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0031847 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0031847 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0031847 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0031847 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0031847 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0031847 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0031847 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0031847 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0031847 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0031847 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031847 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031847 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0031847 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0031847 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0031847 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0031847 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0031847 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0031847 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0031847 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0031847 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0031847 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0031847 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0031847 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0031847 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0031847 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0031847 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0031847 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0031847 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0031847 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0031847 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0031847 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0031847 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0031847 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0031847 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0031847 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0031847 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0031847 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0031847 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0031847 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0031847 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0031847 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0031847 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0031847 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0031847 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0031847 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0031847 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0031847 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0031847 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0031847 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0031847 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0031847 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0031847 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0031847 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0031847 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0031847 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0031847 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0031847 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0031847 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0031847 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0031847 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0031847 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 123) = ( 0.0000000 0.0000000 0.0133994), wk = 0.0031847 k( 124) = ( 0.0000000 0.0000000 0.0267987), wk = 0.0031847 k( 125) = ( 0.0000000 0.0000000 0.0401981), wk = 0.0031847 k( 126) = ( 0.0000000 0.0000000 0.0535974), wk = 0.0031847 k( 127) = ( 0.0000000 0.0000000 0.0669968), wk = 0.0031847 k( 128) = ( 0.0000000 0.0000000 0.0803961), wk = 0.0031847 k( 129) = ( 0.0000000 0.0000000 0.0937955), wk = 0.0031847 k( 130) = ( 0.0000000 0.0000000 0.1071948), wk = 0.0031847 k( 131) = ( 0.0000000 0.0000000 0.1205942), wk = 0.0031847 k( 132) = ( 0.0000000 0.0000000 0.1339935), wk = 0.0031847 k( 133) = ( 0.0000000 0.0000000 0.1473929), wk = 0.0031847 k( 134) = ( 0.0000000 0.0000000 0.1607923), wk = 0.0031847 k( 135) = ( 0.0000000 0.0000000 0.1741916), wk = 0.0031847 k( 136) = ( 0.0000000 0.0000000 0.1875910), wk = 0.0031847 k( 137) = ( 0.0000000 0.0000000 0.2009903), wk = 0.0031847 k( 138) = ( 0.0000000 0.0000000 0.2143897), wk = 0.0031847 k( 139) = ( 0.0000000 0.0000000 0.2277890), wk = 0.0031847 k( 140) = ( 0.0000000 0.0000000 0.2411884), wk = 0.0031847 k( 141) = ( 0.0000000 0.0000000 0.2545877), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.2679871), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.2813864), wk = 0.0031847 k( 144) = ( 0.0000000 0.0000000 0.2947858), wk = 0.0031847 k( 145) = ( 0.0000000 0.0000000 0.3081851), wk = 0.0031847 k( 146) = ( 0.0000000 0.0000000 0.3081851), wk = 0.0031847 k( 147) = ( 0.0116279 0.0067134 0.3081851), wk = 0.0031847 k( 148) = ( 0.0232558 0.0134267 0.3081851), wk = 0.0031847 k( 149) = ( 0.0348837 0.0201401 0.3081851), wk = 0.0031847 k( 150) = ( 0.0465116 0.0268535 0.3081851), wk = 0.0031847 k( 151) = ( 0.0581395 0.0335669 0.3081851), wk = 0.0031847 k( 152) = ( 0.0697674 0.0402803 0.3081851), wk = 0.0031847 k( 153) = ( 0.0813954 0.0469936 0.3081851), wk = 0.0031847 k( 154) = ( 0.0930233 0.0537070 0.3081851), wk = 0.0031847 k( 155) = ( 0.1046512 0.0604204 0.3081851), wk = 0.0031847 k( 156) = ( 0.1162791 0.0671338 0.3081851), wk = 0.0031847 k( 157) = ( 0.1279070 0.0738471 0.3081851), wk = 0.0031847 k( 158) = ( 0.1395349 0.0805605 0.3081851), wk = 0.0031847 k( 159) = ( 0.1511628 0.0872739 0.3081851), wk = 0.0031847 k( 160) = ( 0.1627907 0.0939873 0.3081851), wk = 0.0031847 k( 161) = ( 0.1744186 0.1007006 0.3081851), wk = 0.0031847 k( 162) = ( 0.1860465 0.1074140 0.3081851), wk = 0.0031847 k( 163) = ( 0.1976744 0.1141274 0.3081851), wk = 0.0031847 k( 164) = ( 0.2093023 0.1208408 0.3081851), wk = 0.0031847 k( 165) = ( 0.2209302 0.1275541 0.3081851), wk = 0.0031847 k( 166) = ( 0.2325581 0.1342675 0.3081851), wk = 0.0031847 k( 167) = ( 0.2441860 0.1409809 0.3081851), wk = 0.0031847 k( 168) = ( 0.2558140 0.1476943 0.3081851), wk = 0.0031847 k( 169) = ( 0.2674419 0.1544076 0.3081851), wk = 0.0031847 k( 170) = ( 0.2790698 0.1611210 0.3081851), wk = 0.0031847 k( 171) = ( 0.2906977 0.1678344 0.3081851), wk = 0.0031847 k( 172) = ( 0.3023256 0.1745478 0.3081851), wk = 0.0031847 k( 173) = ( 0.3139535 0.1812611 0.3081851), wk = 0.0031847 k( 174) = ( 0.3255814 0.1879745 0.3081851), wk = 0.0031847 k( 175) = ( 0.3372093 0.1946879 0.3081851), wk = 0.0031847 k( 176) = ( 0.3488372 0.2014013 0.3081851), wk = 0.0031847 k( 177) = ( 0.3604651 0.2081146 0.3081851), wk = 0.0031847 k( 178) = ( 0.3720930 0.2148280 0.3081851), wk = 0.0031847 k( 179) = ( 0.3837209 0.2215414 0.3081851), wk = 0.0031847 k( 180) = ( 0.3953488 0.2282548 0.3081851), wk = 0.0031847 k( 181) = ( 0.4069767 0.2349681 0.3081851), wk = 0.0031847 k( 182) = ( 0.4186047 0.2416815 0.3081851), wk = 0.0031847 k( 183) = ( 0.4302326 0.2483949 0.3081851), wk = 0.0031847 k( 184) = ( 0.4418605 0.2551083 0.3081851), wk = 0.0031847 k( 185) = ( 0.4534884 0.2618216 0.3081851), wk = 0.0031847 k( 186) = ( 0.4651163 0.2685350 0.3081851), wk = 0.0031847 k( 187) = ( 0.4767442 0.2752484 0.3081851), wk = 0.0031847 k( 188) = ( 0.4883721 0.2819618 0.3081851), wk = 0.0031847 k( 189) = ( 0.5000000 0.2886751 0.3081851), wk = 0.0031847 k( 190) = ( 0.5000000 0.2886751 0.3081851), wk = 0.0031847 k( 191) = ( 0.4933333 0.3002221 0.3081851), wk = 0.0031847 k( 192) = ( 0.4866667 0.3117692 0.3081851), wk = 0.0031847 k( 193) = ( 0.4800000 0.3233162 0.3081851), wk = 0.0031847 k( 194) = ( 0.4733333 0.3348632 0.3081851), wk = 0.0031847 k( 195) = ( 0.4666667 0.3464102 0.3081851), wk = 0.0031847 k( 196) = ( 0.4600000 0.3579572 0.3081851), wk = 0.0031847 k( 197) = ( 0.4533333 0.3695042 0.3081851), wk = 0.0031847 k( 198) = ( 0.4466667 0.3810512 0.3081851), wk = 0.0031847 k( 199) = ( 0.4400000 0.3925982 0.3081851), wk = 0.0031847 k( 200) = ( 0.4333333 0.4041452 0.3081851), wk = 0.0031847 k( 201) = ( 0.4266667 0.4156922 0.3081851), wk = 0.0031847 k( 202) = ( 0.4200000 0.4272392 0.3081851), wk = 0.0031847 k( 203) = ( 0.4133333 0.4387862 0.3081851), wk = 0.0031847 k( 204) = ( 0.4066667 0.4503332 0.3081851), wk = 0.0031847 k( 205) = ( 0.4000000 0.4618802 0.3081851), wk = 0.0031847 k( 206) = ( 0.3933333 0.4734272 0.3081851), wk = 0.0031847 k( 207) = ( 0.3866667 0.4849742 0.3081851), wk = 0.0031847 k( 208) = ( 0.3800000 0.4965212 0.3081851), wk = 0.0031847 k( 209) = ( 0.3733333 0.5080682 0.3081851), wk = 0.0031847 k( 210) = ( 0.3666667 0.5196152 0.3081851), wk = 0.0031847 k( 211) = ( 0.3600000 0.5311622 0.3081851), wk = 0.0031847 k( 212) = ( 0.3533333 0.5427092 0.3081851), wk = 0.0031847 k( 213) = ( 0.3466667 0.5542563 0.3081851), wk = 0.0031847 k( 214) = ( 0.3400000 0.5658033 0.3081851), wk = 0.0031847 k( 215) = ( 0.3333333 0.5773503 0.3081851), wk = 0.0031847 k( 216) = ( 0.3333333 0.5773503 0.3081851), wk = 0.0031847 k( 217) = ( 0.3266667 0.5658033 0.3081851), wk = 0.0031847 k( 218) = ( 0.3200000 0.5542563 0.3081851), wk = 0.0031847 k( 219) = ( 0.3133333 0.5427092 0.3081851), wk = 0.0031847 k( 220) = ( 0.3066667 0.5311623 0.3081851), wk = 0.0031847 k( 221) = ( 0.3000000 0.5196152 0.3081851), wk = 0.0031847 k( 222) = ( 0.2933333 0.5080682 0.3081851), wk = 0.0031847 k( 223) = ( 0.2866667 0.4965212 0.3081851), wk = 0.0031847 k( 224) = ( 0.2800000 0.4849742 0.3081851), wk = 0.0031847 k( 225) = ( 0.2733333 0.4734272 0.3081851), wk = 0.0031847 k( 226) = ( 0.2666667 0.4618802 0.3081851), wk = 0.0031847 k( 227) = ( 0.2600000 0.4503332 0.3081851), wk = 0.0031847 k( 228) = ( 0.2533333 0.4387862 0.3081851), wk = 0.0031847 k( 229) = ( 0.2466667 0.4272392 0.3081851), wk = 0.0031847 k( 230) = ( 0.2400000 0.4156922 0.3081851), wk = 0.0031847 k( 231) = ( 0.2333333 0.4041452 0.3081851), wk = 0.0031847 k( 232) = ( 0.2266667 0.3925982 0.3081851), wk = 0.0031847 k( 233) = ( 0.2200000 0.3810512 0.3081851), wk = 0.0031847 k( 234) = ( 0.2133333 0.3695042 0.3081851), wk = 0.0031847 k( 235) = ( 0.2066667 0.3579572 0.3081851), wk = 0.0031847 k( 236) = ( 0.2000000 0.3464102 0.3081851), wk = 0.0031847 k( 237) = ( 0.1933333 0.3348632 0.3081851), wk = 0.0031847 k( 238) = ( 0.1866667 0.3233162 0.3081851), wk = 0.0031847 k( 239) = ( 0.1800000 0.3117691 0.3081851), wk = 0.0031847 k( 240) = ( 0.1733333 0.3002221 0.3081851), wk = 0.0031847 k( 241) = ( 0.1666667 0.2886751 0.3081851), wk = 0.0031847 k( 242) = ( 0.1600000 0.2771281 0.3081851), wk = 0.0031847 k( 243) = ( 0.1533333 0.2655811 0.3081851), wk = 0.0031847 k( 244) = ( 0.1466667 0.2540341 0.3081851), wk = 0.0031847 k( 245) = ( 0.1400000 0.2424871 0.3081851), wk = 0.0031847 k( 246) = ( 0.1333333 0.2309401 0.3081851), wk = 0.0031847 k( 247) = ( 0.1266667 0.2193931 0.3081851), wk = 0.0031847 k( 248) = ( 0.1200000 0.2078461 0.3081851), wk = 0.0031847 k( 249) = ( 0.1133333 0.1962991 0.3081851), wk = 0.0031847 k( 250) = ( 0.1066667 0.1847521 0.3081851), wk = 0.0031847 k( 251) = ( 0.1000000 0.1732051 0.3081851), wk = 0.0031847 k( 252) = ( 0.0933333 0.1616581 0.3081851), wk = 0.0031847 k( 253) = ( 0.0866667 0.1501111 0.3081851), wk = 0.0031847 k( 254) = ( 0.0800000 0.1385641 0.3081851), wk = 0.0031847 k( 255) = ( 0.0733333 0.1270171 0.3081851), wk = 0.0031847 k( 256) = ( 0.0666667 0.1154701 0.3081851), wk = 0.0031847 k( 257) = ( 0.0600000 0.1039230 0.3081851), wk = 0.0031847 k( 258) = ( 0.0533333 0.0923760 0.3081851), wk = 0.0031847 k( 259) = ( 0.0466667 0.0808290 0.3081851), wk = 0.0031847 k( 260) = ( 0.0400000 0.0692820 0.3081851), wk = 0.0031847 k( 261) = ( 0.0333333 0.0577350 0.3081851), wk = 0.0031847 k( 262) = ( 0.0266667 0.0461880 0.3081851), wk = 0.0031847 k( 263) = ( 0.0200000 0.0346410 0.3081851), wk = 0.0031847 k( 264) = ( 0.0133333 0.0230940 0.3081851), wk = 0.0031847 k( 265) = ( 0.0066667 0.0115470 0.3081851), wk = 0.0031847 k( 266) = ( 0.0000000 0.0000000 0.3081851), wk = 0.0031847 k( 267) = ( 0.5000000 0.2886751 0.3081851), wk = 0.0031847 k( 268) = ( 0.5000000 0.2886751 0.2947858), wk = 0.0031847 k( 269) = ( 0.5000000 0.2886751 0.2813864), wk = 0.0031847 k( 270) = ( 0.5000000 0.2886751 0.2679871), wk = 0.0031847 k( 271) = ( 0.5000000 0.2886751 0.2545877), wk = 0.0031847 k( 272) = ( 0.5000000 0.2886751 0.2411884), wk = 0.0031847 k( 273) = ( 0.5000000 0.2886751 0.2277890), wk = 0.0031847 k( 274) = ( 0.5000000 0.2886751 0.2143897), wk = 0.0031847 k( 275) = ( 0.5000000 0.2886751 0.2009903), wk = 0.0031847 k( 276) = ( 0.5000000 0.2886751 0.1875910), wk = 0.0031847 k( 277) = ( 0.5000000 0.2886751 0.1741916), wk = 0.0031847 k( 278) = ( 0.5000000 0.2886751 0.1607923), wk = 0.0031847 k( 279) = ( 0.5000000 0.2886751 0.1473929), wk = 0.0031847 k( 280) = ( 0.5000000 0.2886751 0.1339935), wk = 0.0031847 k( 281) = ( 0.5000000 0.2886751 0.1205942), wk = 0.0031847 k( 282) = ( 0.5000000 0.2886751 0.1071948), wk = 0.0031847 k( 283) = ( 0.5000000 0.2886751 0.0937955), wk = 0.0031847 k( 284) = ( 0.5000000 0.2886751 0.0803961), wk = 0.0031847 k( 285) = ( 0.5000000 0.2886751 0.0669968), wk = 0.0031847 k( 286) = ( 0.5000000 0.2886751 0.0535974), wk = 0.0031847 k( 287) = ( 0.5000000 0.2886751 0.0401981), wk = 0.0031847 k( 288) = ( 0.5000000 0.2886751 0.0267987), wk = 0.0031847 k( 289) = ( 0.5000000 0.2886751 0.0133994), wk = 0.0031847 k( 290) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031847 k( 291) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031847 k( 292) = ( 0.3333333 0.5773503 0.0133994), wk = 0.0031847 k( 293) = ( 0.3333333 0.5773503 0.0267987), wk = 0.0031847 k( 294) = ( 0.3333333 0.5773503 0.0401981), wk = 0.0031847 k( 295) = ( 0.3333333 0.5773503 0.0535974), wk = 0.0031847 k( 296) = ( 0.3333333 0.5773503 0.0669968), wk = 0.0031847 k( 297) = ( 0.3333333 0.5773503 0.0803961), wk = 0.0031847 k( 298) = ( 0.3333333 0.5773503 0.0937955), wk = 0.0031847 k( 299) = ( 0.3333333 0.5773503 0.1071948), wk = 0.0031847 k( 300) = ( 0.3333333 0.5773503 0.1205942), wk = 0.0031847 k( 301) = ( 0.3333333 0.5773503 0.1339935), wk = 0.0031847 k( 302) = ( 0.3333333 0.5773503 0.1473929), wk = 0.0031847 k( 303) = ( 0.3333333 0.5773503 0.1607923), wk = 0.0031847 k( 304) = ( 0.3333333 0.5773503 0.1741916), wk = 0.0031847 k( 305) = ( 0.3333333 0.5773503 0.1875910), wk = 0.0031847 k( 306) = ( 0.3333333 0.5773503 0.2009903), wk = 0.0031847 k( 307) = ( 0.3333333 0.5773503 0.2143897), wk = 0.0031847 k( 308) = ( 0.3333333 0.5773503 0.2277890), wk = 0.0031847 k( 309) = ( 0.3333333 0.5773503 0.2411884), wk = 0.0031847 k( 310) = ( 0.3333333 0.5773503 0.2545877), wk = 0.0031847 k( 311) = ( 0.3333333 0.5773503 0.2679871), wk = 0.0031847 k( 312) = ( 0.3333333 0.5773503 0.2813864), wk = 0.0031847 k( 313) = ( 0.3333333 0.5773503 0.2947858), wk = 0.0031847 k( 314) = ( 0.3333333 0.5773503 0.3081851), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0116279 -0.0000000 -0.0000000), wk = 0.0031847 k( 3) = ( 0.0232558 -0.0000000 -0.0000000), wk = 0.0031847 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0031847 k( 5) = ( 0.0465116 -0.0000000 0.0000000), wk = 0.0031847 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0031847 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0031847 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0031847 k( 9) = ( 0.0930233 -0.0000000 0.0000000), wk = 0.0031847 k( 10) = ( 0.1046512 -0.0000000 -0.0000000), wk = 0.0031847 k( 11) = ( 0.1162791 -0.0000000 -0.0000000), wk = 0.0031847 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0031847 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0031847 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0031847 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0031847 k( 16) = ( 0.1744186 -0.0000000 -0.0000000), wk = 0.0031847 k( 17) = ( 0.1860465 -0.0000000 0.0000000), wk = 0.0031847 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0031847 k( 19) = ( 0.2093023 -0.0000000 -0.0000000), wk = 0.0031847 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0031847 k( 21) = ( 0.2325581 -0.0000000 -0.0000000), wk = 0.0031847 k( 22) = ( 0.2441860 -0.0000000 -0.0000000), wk = 0.0031847 k( 23) = ( 0.2558140 0.0000000 -0.0000000), wk = 0.0031847 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0031847 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0031847 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0031847 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0031847 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0031847 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0031847 k( 30) = ( 0.3372093 -0.0000000 -0.0000000), wk = 0.0031847 k( 31) = ( 0.3488372 -0.0000000 -0.0000000), wk = 0.0031847 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0031847 k( 33) = ( 0.3720930 -0.0000000 0.0000000), wk = 0.0031847 k( 34) = ( 0.3837209 0.0000000 0.0000000), wk = 0.0031847 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0031847 k( 36) = ( 0.4069767 0.0000000 -0.0000000), wk = 0.0031847 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0031847 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0031847 k( 39) = ( 0.4418605 0.0000000 -0.0000000), wk = 0.0031847 k( 40) = ( 0.4534884 -0.0000000 -0.0000000), wk = 0.0031847 k( 41) = ( 0.4651163 -0.0000000 -0.0000000), wk = 0.0031847 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0031847 k( 43) = ( 0.4883721 -0.0000000 0.0000000), wk = 0.0031847 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 46) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0031847 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0031847 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0031847 k( 49) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0031847 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0031847 k( 51) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0031847 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0031847 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0031847 k( 54) = ( 0.4400000 0.1200000 -0.0000000), wk = 0.0031847 k( 55) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0031847 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0031847 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0031847 k( 58) = ( 0.4133333 0.1733333 -0.0000000), wk = 0.0031847 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0031847 k( 60) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0031847 k( 61) = ( 0.3933333 0.2133333 -0.0000000), wk = 0.0031847 k( 62) = ( 0.3866667 0.2266667 -0.0000000), wk = 0.0031847 k( 63) = ( 0.3800000 0.2400000 0.0000000), wk = 0.0031847 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0031847 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0031847 k( 66) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0031847 k( 67) = ( 0.3533333 0.2933333 -0.0000000), wk = 0.0031847 k( 68) = ( 0.3466667 0.3066667 -0.0000000), wk = 0.0031847 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0031847 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031847 k( 71) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031847 k( 72) = ( 0.3266667 0.3266667 -0.0000000), wk = 0.0031847 k( 73) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0031847 k( 74) = ( 0.3133333 0.3133333 -0.0000000), wk = 0.0031847 k( 75) = ( 0.3066667 0.3066667 -0.0000000), wk = 0.0031847 k( 76) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0031847 k( 77) = ( 0.2933333 0.2933333 0.0000000), wk = 0.0031847 k( 78) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0031847 k( 79) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0031847 k( 80) = ( 0.2733333 0.2733333 -0.0000000), wk = 0.0031847 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0031847 k( 82) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0031847 k( 83) = ( 0.2533333 0.2533333 -0.0000000), wk = 0.0031847 k( 84) = ( 0.2466667 0.2466667 -0.0000000), wk = 0.0031847 k( 85) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0031847 k( 86) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0031847 k( 87) = ( 0.2266667 0.2266667 -0.0000000), wk = 0.0031847 k( 88) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0031847 k( 89) = ( 0.2133333 0.2133333 -0.0000000), wk = 0.0031847 k( 90) = ( 0.2066667 0.2066667 -0.0000000), wk = 0.0031847 k( 91) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0031847 k( 92) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0031847 k( 93) = ( 0.1866667 0.1866667 -0.0000000), wk = 0.0031847 k( 94) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0031847 k( 95) = ( 0.1733333 0.1733333 -0.0000000), wk = 0.0031847 k( 96) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031847 k( 97) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0031847 k( 98) = ( 0.1533333 0.1533333 -0.0000000), wk = 0.0031847 k( 99) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0031847 k( 100) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0031847 k( 101) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0031847 k( 102) = ( 0.1266667 0.1266667 -0.0000000), wk = 0.0031847 k( 103) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0031847 k( 104) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0031847 k( 105) = ( 0.1066667 0.1066667 -0.0000000), wk = 0.0031847 k( 106) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0031847 k( 107) = ( 0.0933333 0.0933333 -0.0000000), wk = 0.0031847 k( 108) = ( 0.0866667 0.0866667 -0.0000000), wk = 0.0031847 k( 109) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0031847 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0031847 k( 111) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0031847 k( 112) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0031847 k( 113) = ( 0.0533333 0.0533333 -0.0000000), wk = 0.0031847 k( 114) = ( 0.0466667 0.0466667 -0.0000000), wk = 0.0031847 k( 115) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0031847 k( 116) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0031847 k( 117) = ( 0.0266667 0.0266667 -0.0000000), wk = 0.0031847 k( 118) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0031847 k( 119) = ( 0.0133333 0.0133333 0.0000000), wk = 0.0031847 k( 120) = ( 0.0066667 0.0066667 -0.0000000), wk = 0.0031847 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 123) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0031847 k( 124) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0031847 k( 125) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0031847 k( 126) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0031847 k( 127) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0031847 k( 128) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0031847 k( 129) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0031847 k( 130) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0031847 k( 131) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0031847 k( 132) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0031847 k( 133) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0031847 k( 134) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0031847 k( 135) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0031847 k( 136) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0031847 k( 137) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0031847 k( 138) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0031847 k( 139) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0031847 k( 140) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0031847 k( 141) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0031847 k( 144) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0031847 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 147) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0031847 k( 148) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0031847 k( 149) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0031847 k( 150) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0031847 k( 151) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0031847 k( 152) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0031847 k( 153) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0031847 k( 154) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0031847 k( 155) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0031847 k( 156) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0031847 k( 157) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0031847 k( 158) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0031847 k( 159) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0031847 k( 160) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0031847 k( 161) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0031847 k( 162) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0031847 k( 163) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0031847 k( 164) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0031847 k( 165) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0031847 k( 166) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0031847 k( 167) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0031847 k( 168) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0031847 k( 169) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0031847 k( 170) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0031847 k( 171) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0031847 k( 172) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0031847 k( 173) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0031847 k( 174) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0031847 k( 175) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0031847 k( 176) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0031847 k( 177) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0031847 k( 178) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0031847 k( 179) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0031847 k( 180) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0031847 k( 181) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0031847 k( 182) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0031847 k( 183) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0031847 k( 184) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0031847 k( 185) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0031847 k( 186) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0031847 k( 187) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0031847 k( 188) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0031847 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 190) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 191) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0031847 k( 192) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0031847 k( 193) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0031847 k( 194) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0031847 k( 195) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0031847 k( 196) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0031847 k( 197) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0031847 k( 198) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0031847 k( 199) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0031847 k( 200) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0031847 k( 201) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0031847 k( 202) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0031847 k( 203) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0031847 k( 204) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0031847 k( 205) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0031847 k( 206) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0031847 k( 207) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0031847 k( 208) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0031847 k( 209) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0031847 k( 210) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0031847 k( 211) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0031847 k( 212) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0031847 k( 213) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0031847 k( 214) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0031847 k( 215) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031847 k( 216) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031847 k( 217) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0031847 k( 218) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0031847 k( 219) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0031847 k( 220) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0031847 k( 221) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0031847 k( 222) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0031847 k( 223) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0031847 k( 224) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0031847 k( 225) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0031847 k( 226) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0031847 k( 227) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0031847 k( 228) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0031847 k( 229) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0031847 k( 230) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0031847 k( 231) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0031847 k( 232) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0031847 k( 233) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0031847 k( 234) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0031847 k( 235) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0031847 k( 236) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0031847 k( 237) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0031847 k( 238) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0031847 k( 239) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0031847 k( 240) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0031847 k( 241) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0031847 k( 242) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0031847 k( 243) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0031847 k( 244) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0031847 k( 245) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0031847 k( 246) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0031847 k( 247) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0031847 k( 248) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0031847 k( 249) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0031847 k( 250) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0031847 k( 251) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0031847 k( 252) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0031847 k( 253) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0031847 k( 254) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0031847 k( 255) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0031847 k( 256) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0031847 k( 257) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0031847 k( 258) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0031847 k( 259) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0031847 k( 260) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0031847 k( 261) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0031847 k( 262) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0031847 k( 263) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0031847 k( 264) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0031847 k( 265) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0031847 k( 266) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 267) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 268) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0031847 k( 269) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0031847 k( 270) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0031847 k( 271) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0031847 k( 272) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0031847 k( 273) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0031847 k( 274) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0031847 k( 275) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0031847 k( 276) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0031847 k( 277) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0031847 k( 278) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0031847 k( 279) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0031847 k( 280) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0031847 k( 281) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0031847 k( 282) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0031847 k( 283) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0031847 k( 284) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0031847 k( 285) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0031847 k( 286) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0031847 k( 287) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0031847 k( 288) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0031847 k( 289) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0031847 k( 290) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 291) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031847 k( 292) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0031847 k( 293) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0031847 k( 294) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0031847 k( 295) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0031847 k( 296) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0031847 k( 297) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0031847 k( 298) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0031847 k( 299) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0031847 k( 300) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0031847 k( 301) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0031847 k( 302) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0031847 k( 303) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0031847 k( 304) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0031847 k( 305) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0031847 k( 306) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0031847 k( 307) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0031847 k( 308) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0031847 k( 309) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0031847 k( 310) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0031847 k( 311) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0031847 k( 312) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0031847 k( 313) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0031847 k( 314) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031847 Dense grid: 103819 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 756, 28) NL pseudopotentials 0.42 Mb ( 378, 72) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2883) G-vector shells 0.01 Mb ( 1379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 756, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 72, 2, 28) The potential is recalculated from file : ./LiBH4.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.6 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.4 secs Computing kpt #: 8 total cpu time spent up to now is 6.0 secs Computing kpt #: 9 total cpu time spent up to now is 6.5 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.7 secs Computing kpt #: 12 total cpu time spent up to now is 8.3 secs Computing kpt #: 13 total cpu time spent up to now is 8.9 secs Computing kpt #: 14 total cpu time spent up to now is 9.5 secs Computing kpt #: 15 total cpu time spent up to now is 10.2 secs Computing kpt #: 16 total cpu time spent up to now is 10.8 secs Computing kpt #: 17 total cpu time spent up to now is 11.4 secs Computing kpt #: 18 total cpu time spent up to now is 12.0 secs Computing kpt #: 19 total cpu time spent up to now is 12.6 secs Computing kpt #: 20 total cpu time spent up to now is 13.1 secs Computing kpt #: 21 total cpu time spent up to now is 13.7 secs Computing kpt #: 22 total cpu time spent up to now is 14.3 secs Computing kpt #: 23 total cpu time spent up to now is 14.9 secs Computing kpt #: 24 total cpu time spent up to now is 15.5 secs Computing kpt #: 25 total cpu time spent up to now is 16.1 secs Computing kpt #: 26 total cpu time spent up to now is 16.7 secs Computing kpt #: 27 total cpu time spent up to now is 17.3 secs Computing kpt #: 28 total cpu time spent up to now is 17.9 secs Computing kpt #: 29 total cpu time spent up to now is 18.5 secs Computing kpt #: 30 total cpu time spent up to now is 19.1 secs Computing kpt #: 31 total cpu time spent up to now is 19.7 secs Computing kpt #: 32 total cpu time spent up to now is 20.3 secs Computing kpt #: 33 total cpu time spent up to now is 20.8 secs Computing kpt #: 34 total cpu time spent up to now is 21.4 secs Computing kpt #: 35 total cpu time spent up to now is 21.9 secs Computing kpt #: 36 total cpu time spent up to now is 22.5 secs Computing kpt #: 37 total cpu time spent up to now is 23.1 secs Computing kpt #: 38 total cpu time spent up to now is 23.6 secs Computing kpt #: 39 total cpu time spent up to now is 24.2 secs Computing kpt #: 40 total cpu time spent up to now is 24.7 secs Computing kpt #: 41 total cpu time spent up to now is 25.2 secs Computing kpt #: 42 total cpu time spent up to now is 25.8 secs Computing kpt #: 43 total cpu time spent up to now is 26.3 secs Computing kpt #: 44 total cpu time spent up to now is 26.9 secs Computing kpt #: 45 total cpu time spent up to now is 27.4 secs Computing kpt #: 46 total cpu time spent up to now is 28.0 secs Computing kpt #: 47 total cpu time spent up to now is 28.5 secs Computing kpt #: 48 total cpu time spent up to now is 29.1 secs Computing kpt #: 49 total cpu time spent up to now is 29.6 secs Computing kpt #: 50 total cpu time spent up to now is 30.1 secs Computing kpt #: 51 total cpu time spent up to now is 30.7 secs Computing kpt #: 52 total cpu time spent up to now is 31.2 secs Computing kpt #: 53 total cpu time spent up to now is 31.8 secs Computing kpt #: 54 total cpu time spent up to now is 32.3 secs Computing kpt #: 55 total cpu time spent up to now is 32.9 secs Computing kpt #: 56 total cpu time spent up to now is 33.5 secs Computing kpt #: 57 total cpu time spent up to now is 34.1 secs Computing kpt #: 58 total cpu time spent up to now is 34.7 secs Computing kpt #: 59 total cpu time spent up to now is 35.2 secs Computing kpt #: 60 total cpu time spent up to now is 35.8 secs Computing kpt #: 61 total cpu time spent up to now is 36.3 secs Computing kpt #: 62 total cpu time spent up to now is 36.9 secs Computing kpt #: 63 total cpu time spent up to now is 37.5 secs Computing kpt #: 64 total cpu time spent up to now is 38.1 secs Computing kpt #: 65 total cpu time spent up to now is 38.7 secs Computing kpt #: 66 total cpu time spent up to now is 39.3 secs Computing kpt #: 67 total cpu time spent up to now is 39.9 secs Computing kpt #: 68 total cpu time spent up to now is 40.6 secs Computing kpt #: 69 total cpu time spent up to now is 41.2 secs Computing kpt #: 70 total cpu time spent up to now is 41.8 secs Computing kpt #: 71 total cpu time spent up to now is 42.5 secs Computing kpt #: 72 total cpu time spent up to now is 43.2 secs Computing kpt #: 73 total cpu time spent up to now is 43.8 secs Computing kpt #: 74 total cpu time spent up to now is 44.5 secs Computing kpt #: 75 total cpu time spent up to now is 45.2 secs Computing kpt #: 76 total cpu time spent up to now is 45.8 secs Computing kpt #: 77 total cpu time spent up to now is 46.3 secs Computing kpt #: 78 total cpu time spent up to now is 46.9 secs Computing kpt #: 79 total cpu time spent up to now is 47.5 secs Computing kpt #: 80 total cpu time spent up to now is 48.1 secs Computing kpt #: 81 total cpu time spent up to now is 48.7 secs Computing kpt #: 82 total cpu time spent up to now is 49.3 secs Computing kpt #: 83 total cpu time spent up to now is 49.9 secs Computing kpt #: 84 total cpu time spent up to now is 50.5 secs Computing kpt #: 85 total cpu time spent up to now is 51.1 secs Computing kpt #: 86 total cpu time spent up to now is 51.7 secs Computing kpt #: 87 total cpu time spent up to now is 52.3 secs Computing kpt #: 88 total cpu time spent up to now is 52.8 secs Computing kpt #: 89 total cpu time spent up to now is 53.4 secs Computing kpt #: 90 total cpu time spent up to now is 53.9 secs Computing kpt #: 91 total cpu time spent up to now is 54.5 secs Computing kpt #: 92 total cpu time spent up to now is 55.0 secs Computing kpt #: 93 total cpu time spent up to now is 55.6 secs Computing kpt #: 94 total cpu time spent up to now is 56.1 secs Computing kpt #: 95 total cpu time spent up to now is 56.7 secs Computing kpt #: 96 total cpu time spent up to now is 57.2 secs Computing kpt #: 97 total cpu time spent up to now is 57.7 secs Computing kpt #: 98 total cpu time spent up to now is 58.3 secs Computing kpt #: 99 total cpu time spent up to now is 58.9 secs Computing kpt #: 100 total cpu time spent up to now is 59.4 secs Computing kpt #: 101 total cpu time spent up to now is 59.9 secs Computing kpt #: 102 total cpu time spent up to now is 60.5 secs Computing kpt #: 103 total cpu time spent up to now is 61.1 secs Computing kpt #: 104 total cpu time spent up to now is 61.7 secs Computing kpt #: 105 total cpu time spent up to now is 62.2 secs Computing kpt #: 106 total cpu time spent up to now is 62.7 secs Computing kpt #: 107 total cpu time spent up to now is 63.3 secs Computing kpt #: 108 total cpu time spent up to now is 63.9 secs Computing kpt #: 109 total cpu time spent up to now is 64.5 secs Computing kpt #: 110 total cpu time spent up to now is 65.1 secs Computing kpt #: 111 total cpu time spent up to now is 65.7 secs Computing kpt #: 112 total cpu time spent up to now is 66.2 secs Computing kpt #: 113 total cpu time spent up to now is 66.7 secs Computing kpt #: 114 total cpu time spent up to now is 67.3 secs Computing kpt #: 115 total cpu time spent up to now is 67.9 secs Computing kpt #: 116 total cpu time spent up to now is 68.6 secs Computing kpt #: 117 total cpu time spent up to now is 69.2 secs Computing kpt #: 118 total cpu time spent up to now is 69.8 secs Computing kpt #: 119 total cpu time spent up to now is 70.5 secs Computing kpt #: 120 total cpu time spent up to now is 71.2 secs Computing kpt #: 121 total cpu time spent up to now is 71.7 secs Computing kpt #: 122 total cpu time spent up to now is 72.3 secs Computing kpt #: 123 total cpu time spent up to now is 73.0 secs Computing kpt #: 124 total cpu time spent up to now is 73.5 secs Computing kpt #: 125 total cpu time spent up to now is 74.1 secs Computing kpt #: 126 total cpu time spent up to now is 74.7 secs Computing kpt #: 127 total cpu time spent up to now is 75.2 secs Computing kpt #: 128 total cpu time spent up to now is 75.8 secs Computing kpt #: 129 total cpu time spent up to now is 76.3 secs Computing kpt #: 130 total cpu time spent up to now is 77.0 secs Computing kpt #: 131 total cpu time spent up to now is 77.6 secs Computing kpt #: 132 total cpu time spent up to now is 78.1 secs Computing kpt #: 133 total cpu time spent up to now is 78.8 secs Computing kpt #: 134 total cpu time spent up to now is 79.7 secs Computing kpt #: 135 total cpu time spent up to now is 80.5 secs Computing kpt #: 136 total cpu time spent up to now is 81.0 secs Computing kpt #: 137 total cpu time spent up to now is 81.5 secs Computing kpt #: 138 total cpu time spent up to now is 82.1 secs Computing kpt #: 139 total cpu time spent up to now is 82.6 secs Computing kpt #: 140 total cpu time spent up to now is 83.2 secs Computing kpt #: 141 total cpu time spent up to now is 83.8 secs Computing kpt #: 142 total cpu time spent up to now is 84.4 secs Computing kpt #: 143 total cpu time spent up to now is 84.9 secs Computing kpt #: 144 total cpu time spent up to now is 85.5 secs Computing kpt #: 145 total cpu time spent up to now is 86.1 secs Computing kpt #: 146 total cpu time spent up to now is 86.6 secs Computing kpt #: 147 total cpu time spent up to now is 87.1 secs Computing kpt #: 148 total cpu time spent up to now is 87.7 secs Computing kpt #: 149 total cpu time spent up to now is 88.3 secs Computing kpt #: 150 total cpu time spent up to now is 88.8 secs Computing kpt #: 151 total cpu time spent up to now is 89.4 secs Computing kpt #: 152 total cpu time spent up to now is 90.0 secs Computing kpt #: 153 total cpu time spent up to now is 90.5 secs Computing kpt #: 154 total cpu time spent up to now is 91.1 secs Computing kpt #: 155 total cpu time spent up to now is 91.7 secs Computing kpt #: 156 total cpu time spent up to now is 92.3 secs Computing kpt #: 157 total cpu time spent up to now is 92.9 secs Computing kpt #: 158 total cpu time spent up to now is 93.5 secs Computing kpt #: 159 total cpu time spent up to now is 94.1 secs Computing kpt #: 160 total cpu time spent up to now is 94.7 secs Computing kpt #: 161 total cpu time spent up to now is 95.3 secs Computing kpt #: 162 total cpu time spent up to now is 95.9 secs Computing kpt #: 163 total cpu time spent up to now is 96.4 secs Computing kpt #: 164 total cpu time spent up to now is 97.0 secs Computing kpt #: 165 total cpu time spent up to now is 97.6 secs Computing kpt #: 166 total cpu time spent up to now is 98.2 secs Computing kpt #: 167 total cpu time spent up to now is 98.8 secs Computing kpt #: 168 total cpu time spent up to now is 99.3 secs Computing kpt #: 169 total cpu time spent up to now is 99.9 secs Computing kpt #: 170 total cpu time spent up to now is 100.5 secs Computing kpt #: 171 total cpu time spent up to now is 101.1 secs Computing kpt #: 172 total cpu time spent up to now is 101.7 secs Computing kpt #: 173 total cpu time spent up to now is 102.3 secs Computing kpt #: 174 total cpu time spent up to now is 102.8 secs Computing kpt #: 175 total cpu time spent up to now is 103.4 secs Computing kpt #: 176 total cpu time spent up to now is 103.9 secs Computing kpt #: 177 total cpu time spent up to now is 104.5 secs Computing kpt #: 178 total cpu time spent up to now is 105.1 secs Computing kpt #: 179 total cpu time spent up to now is 105.7 secs Computing kpt #: 180 total cpu time spent up to now is 106.2 secs Computing kpt #: 181 total cpu time spent up to now is 106.8 secs Computing kpt #: 182 total cpu time spent up to now is 107.3 secs Computing kpt #: 183 total cpu time spent up to now is 107.9 secs Computing kpt #: 184 total cpu time spent up to now is 108.5 secs Computing kpt #: 185 total cpu time spent up to now is 109.0 secs Computing kpt #: 186 total cpu time spent up to now is 109.5 secs Computing kpt #: 187 total cpu time spent up to now is 110.1 secs Computing kpt #: 188 total cpu time spent up to now is 110.7 secs Computing kpt #: 189 total cpu time spent up to now is 111.2 secs Computing kpt #: 190 total cpu time spent up to now is 111.7 secs Computing kpt #: 191 total cpu time spent up to now is 112.3 secs Computing kpt #: 192 total cpu time spent up to now is 112.9 secs Computing kpt #: 193 total cpu time spent up to now is 113.5 secs Computing kpt #: 194 total cpu time spent up to now is 114.1 secs Computing kpt #: 195 total cpu time spent up to now is 114.6 secs Computing kpt #: 196 total cpu time spent up to now is 115.1 secs Computing kpt #: 197 total cpu time spent up to now is 115.7 secs Computing kpt #: 198 total cpu time spent up to now is 116.3 secs Computing kpt #: 199 total cpu time spent up to now is 116.8 secs Computing kpt #: 200 total cpu time spent up to now is 117.4 secs Computing kpt #: 201 total cpu time spent up to now is 118.0 secs Computing kpt #: 202 total cpu time spent up to now is 118.6 secs Computing kpt #: 203 total cpu time spent up to now is 119.2 secs Computing kpt #: 204 total cpu time spent up to now is 119.8 secs Computing kpt #: 205 total cpu time spent up to now is 120.4 secs Computing kpt #: 206 total cpu time spent up to now is 121.0 secs Computing kpt #: 207 total cpu time spent up to now is 121.6 secs Computing kpt #: 208 total cpu time spent up to now is 122.2 secs Computing kpt #: 209 total cpu time spent up to now is 122.8 secs Computing kpt #: 210 total cpu time spent up to now is 123.4 secs Computing kpt #: 211 total cpu time spent up to now is 124.0 secs Computing kpt #: 212 total cpu time spent up to now is 124.6 secs Computing kpt #: 213 total cpu time spent up to now is 125.2 secs Computing kpt #: 214 total cpu time spent up to now is 125.8 secs Computing kpt #: 215 total cpu time spent up to now is 126.4 secs Computing kpt #: 216 total cpu time spent up to now is 127.0 secs Computing kpt #: 217 total cpu time spent up to now is 127.6 secs Computing kpt #: 218 total cpu time spent up to now is 128.2 secs Computing kpt #: 219 total cpu time spent up to now is 128.8 secs Computing kpt #: 220 total cpu time spent up to now is 129.4 secs Computing kpt #: 221 total cpu time spent up to now is 130.0 secs Computing kpt #: 222 total cpu time spent up to now is 130.6 secs Computing kpt #: 223 total cpu time spent up to now is 131.2 secs Computing kpt #: 224 total cpu time spent up to now is 131.8 secs Computing kpt #: 225 total cpu time spent up to now is 132.4 secs Computing kpt #: 226 total cpu time spent up to now is 133.0 secs Computing kpt #: 227 total cpu time spent up to now is 133.6 secs Computing kpt #: 228 total cpu time spent up to now is 134.2 secs Computing kpt #: 229 total cpu time spent up to now is 134.8 secs Computing kpt #: 230 total cpu time spent up to now is 135.3 secs Computing kpt #: 231 total cpu time spent up to now is 135.9 secs Computing kpt #: 232 total cpu time spent up to now is 136.5 secs Computing kpt #: 233 total cpu time spent up to now is 137.1 secs Computing kpt #: 234 total cpu time spent up to now is 137.8 secs Computing kpt #: 235 total cpu time spent up to now is 138.4 secs Computing kpt #: 236 total cpu time spent up to now is 139.0 secs Computing kpt #: 237 total cpu time spent up to now is 139.5 secs Computing kpt #: 238 total cpu time spent up to now is 140.1 secs Computing kpt #: 239 total cpu time spent up to now is 140.7 secs Computing kpt #: 240 total cpu time spent up to now is 141.3 secs Computing kpt #: 241 total cpu time spent up to now is 141.9 secs Computing kpt #: 242 total cpu time spent up to now is 142.5 secs Computing kpt #: 243 total cpu time spent up to now is 143.1 secs Computing kpt #: 244 total cpu time spent up to now is 143.7 secs Computing kpt #: 245 total cpu time spent up to now is 144.3 secs Computing kpt #: 246 total cpu time spent up to now is 144.9 secs Computing kpt #: 247 total cpu time spent up to now is 145.5 secs Computing kpt #: 248 total cpu time spent up to now is 146.0 secs Computing kpt #: 249 total cpu time spent up to now is 146.6 secs Computing kpt #: 250 total cpu time spent up to now is 147.2 secs Computing kpt #: 251 total cpu time spent up to now is 147.7 secs Computing kpt #: 252 total cpu time spent up to now is 148.4 secs Computing kpt #: 253 total cpu time spent up to now is 149.0 secs Computing kpt #: 254 total cpu time spent up to now is 149.6 secs Computing kpt #: 255 total cpu time spent up to now is 150.1 secs Computing kpt #: 256 total cpu time spent up to now is 150.7 secs Computing kpt #: 257 total cpu time spent up to now is 151.3 secs Computing kpt #: 258 total cpu time spent up to now is 151.8 secs Computing kpt #: 259 total cpu time spent up to now is 152.3 secs Computing kpt #: 260 total cpu time spent up to now is 152.9 secs Computing kpt #: 261 total cpu time spent up to now is 153.5 secs Computing kpt #: 262 total cpu time spent up to now is 154.0 secs Computing kpt #: 263 total cpu time spent up to now is 154.6 secs Computing kpt #: 264 total cpu time spent up to now is 155.3 secs Computing kpt #: 265 total cpu time spent up to now is 155.9 secs Computing kpt #: 266 total cpu time spent up to now is 156.5 secs Computing kpt #: 267 total cpu time spent up to now is 157.0 secs Computing kpt #: 268 total cpu time spent up to now is 157.5 secs Computing kpt #: 269 total cpu time spent up to now is 158.1 secs Computing kpt #: 270 total cpu time spent up to now is 158.6 secs Computing kpt #: 271 total cpu time spent up to now is 159.1 secs Computing kpt #: 272 total cpu time spent up to now is 159.7 secs Computing kpt #: 273 total cpu time spent up to now is 160.3 secs Computing kpt #: 274 total cpu time spent up to now is 160.8 secs Computing kpt #: 275 total cpu time spent up to now is 161.3 secs Computing kpt #: 276 total cpu time spent up to now is 161.9 secs Computing kpt #: 277 total cpu time spent up to now is 162.4 secs Computing kpt #: 278 total cpu time spent up to now is 163.0 secs Computing kpt #: 279 total cpu time spent up to now is 163.5 secs Computing kpt #: 280 total cpu time spent up to now is 164.0 secs Computing kpt #: 281 total cpu time spent up to now is 164.5 secs Computing kpt #: 282 total cpu time spent up to now is 165.1 secs Computing kpt #: 283 total cpu time spent up to now is 165.6 secs Computing kpt #: 284 total cpu time spent up to now is 166.1 secs Computing kpt #: 285 total cpu time spent up to now is 166.7 secs Computing kpt #: 286 total cpu time spent up to now is 167.2 secs Computing kpt #: 287 total cpu time spent up to now is 167.8 secs Computing kpt #: 288 total cpu time spent up to now is 168.3 secs Computing kpt #: 289 total cpu time spent up to now is 168.9 secs Computing kpt #: 290 total cpu time spent up to now is 169.4 secs Computing kpt #: 291 total cpu time spent up to now is 170.1 secs Computing kpt #: 292 total cpu time spent up to now is 170.7 secs Computing kpt #: 293 total cpu time spent up to now is 171.4 secs Computing kpt #: 294 total cpu time spent up to now is 172.1 secs Computing kpt #: 295 total cpu time spent up to now is 172.7 secs Computing kpt #: 296 total cpu time spent up to now is 173.4 secs Computing kpt #: 297 total cpu time spent up to now is 174.1 secs Computing kpt #: 298 total cpu time spent up to now is 174.7 secs Computing kpt #: 299 total cpu time spent up to now is 175.4 secs Computing kpt #: 300 total cpu time spent up to now is 176.1 secs Computing kpt #: 301 total cpu time spent up to now is 176.6 secs Computing kpt #: 302 total cpu time spent up to now is 177.2 secs Computing kpt #: 303 total cpu time spent up to now is 177.8 secs Computing kpt #: 304 total cpu time spent up to now is 178.4 secs Computing kpt #: 305 total cpu time spent up to now is 179.0 secs Computing kpt #: 306 total cpu time spent up to now is 179.6 secs Computing kpt #: 307 total cpu time spent up to now is 180.2 secs Computing kpt #: 308 total cpu time spent up to now is 180.8 secs Computing kpt #: 309 total cpu time spent up to now is 181.4 secs Computing kpt #: 310 total cpu time spent up to now is 182.0 secs Computing kpt #: 311 total cpu time spent up to now is 182.6 secs Computing kpt #: 312 total cpu time spent up to now is 183.2 secs Computing kpt #: 313 total cpu time spent up to now is 183.8 secs Computing kpt #: 314 total cpu time spent up to now is 184.5 secs ethr = 5.00E-08, avg # of iterations = 17.9 total cpu time spent up to now is 184.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 12973 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1897 -10.1897 -9.6466 -9.6466 -4.9951 -4.9951 -3.5844 -3.5844 -3.2636 -3.2636 -3.2623 -3.2623 -3.1897 -3.1897 -3.1884 -3.1884 4.0660 4.0660 4.9459 4.9459 6.2466 6.2466 6.3837 6.3840 k = 0.0116 0.0067-0.0000 ( 12981 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1892 -10.1892 -9.6463 -9.6463 -4.9946 -4.9946 -3.5846 -3.5846 -3.2653 -3.2653 -3.2636 -3.2636 -3.1907 -3.1906 -3.1887 -3.1887 4.0681 4.0681 4.9470 4.9470 6.2465 6.2466 6.3801 6.3801 k = 0.0233 0.0134-0.0000 ( 12989 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1876 -10.1876 -9.6454 -9.6454 -4.9932 -4.9931 -3.5853 -3.5852 -3.2711 -3.2710 -3.2666 -3.2666 -3.1947 -3.1946 -3.1887 -3.1887 4.0743 4.0743 4.9502 4.9502 6.2462 6.2463 6.3693 6.3694 k = 0.0349 0.0201-0.0000 ( 12977 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1849 -10.1849 -9.6440 -9.6440 -4.9908 -4.9907 -3.5864 -3.5863 -3.2808 -3.2808 -3.2712 -3.2712 -3.2017 -3.2016 -3.1885 -3.1885 4.0846 4.0846 4.9555 4.9555 6.2450 6.2452 6.3531 6.3531 k = 0.0465 0.0269-0.0000 ( 12975 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1812 -10.1812 -9.6420 -9.6420 -4.9874 -4.9873 -3.5880 -3.5878 -3.2944 -3.2943 -3.2772 -3.2772 -3.2115 -3.2113 -3.1884 -3.1884 4.0988 4.0988 4.9627 4.9628 6.2413 6.2414 6.3340 6.3341 k = 0.0581 0.0336-0.0000 ( 12973 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1765 -10.1765 -9.6395 -9.6395 -4.9830 -4.9830 -3.5900 -3.5899 -3.3115 -3.3114 -3.2846 -3.2846 -3.2241 -3.2239 -3.1886 -3.1886 4.1170 4.1170 4.9716 4.9716 6.2314 6.2316 6.3168 6.3169 k = 0.0698 0.0403-0.0000 ( 12977 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1707 -10.1707 -9.6364 -9.6364 -4.9778 -4.9777 -3.5927 -3.5924 -3.3320 -3.3318 -3.2932 -3.2932 -3.2394 -3.2392 -3.1892 -3.1892 4.1388 4.1388 4.9818 4.9819 6.2112 6.2113 6.3067 6.3069 k = 0.0814 0.0470-0.0000 ( 12967 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1640 -10.1640 -9.6328 -9.6328 -4.9716 -4.9715 -3.5959 -3.5956 -3.3555 -3.3553 -3.3029 -3.3029 -3.2574 -3.2572 -3.1903 -3.1903 4.1642 4.1643 4.9931 4.9932 6.1807 6.1809 6.3045 6.3048 k = 0.0930 0.0537-0.0000 ( 12969 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1562 -10.1562 -9.6288 -9.6287 -4.9645 -4.9643 -3.5998 -3.5994 -3.3819 -3.3815 -3.3135 -3.3135 -3.2780 -3.2778 -3.1918 -3.1918 4.1930 4.1930 5.0051 5.0052 6.1433 6.1434 6.3074 6.3077 k = 0.1047 0.0604-0.0000 ( 12981 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1475 -10.1475 -9.6242 -9.6242 -4.9565 -4.9563 -3.6046 -3.6042 -3.4106 -3.4102 -3.3249 -3.3249 -3.3011 -3.3008 -3.1940 -3.1940 4.2249 4.2249 5.0173 5.0174 6.1017 6.1018 6.3127 6.3130 k = 0.1163 0.0671-0.0000 ( 12979 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1378 -10.1378 -9.6192 -9.6192 -4.9477 -4.9475 -3.6105 -3.6100 -3.4411 -3.4407 -3.3370 -3.3370 -3.3265 -3.3262 -3.1967 -3.1967 4.2596 4.2596 5.0294 5.0295 6.0573 6.0574 6.3185 6.3188 k = 0.1279 0.0738-0.0000 ( 12979 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1272 -10.1272 -9.6139 -9.6139 -4.9380 -4.9378 -3.6181 -3.6175 -3.4729 -3.4723 -3.3543 -3.3539 -3.3496 -3.3496 -3.2000 -3.2000 4.2969 4.2969 5.0409 5.0410 6.0112 6.0113 6.3231 6.3234 k = 0.1395 0.0806-0.0000 ( 12983 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1157 -10.1157 -9.6081 -9.6081 -4.9275 -4.9273 -3.6282 -3.6274 -3.5047 -3.5039 -3.3838 -3.3834 -3.3629 -3.3629 -3.2039 -3.2039 4.3365 4.3365 5.0514 5.0515 5.9639 5.9640 6.3253 6.3255 k = 0.1512 0.0873-0.0000 ( 12965 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1033 -10.1033 -9.6020 -9.6020 -4.9163 -4.9160 -3.6423 -3.6414 -3.5347 -3.5338 -3.4153 -3.4149 -3.3766 -3.3766 -3.2083 -3.2083 4.3780 4.3780 5.0606 5.0608 5.9160 5.9161 6.3245 6.3246 k = 0.1628 0.0940-0.0000 ( 12953 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0901 -10.0901 -9.5956 -9.5956 -4.9043 -4.9040 -3.6625 -3.6616 -3.5606 -3.5597 -3.4484 -3.4480 -3.3907 -3.3907 -3.2132 -3.2132 4.4210 4.4210 5.0682 5.0683 5.8679 5.8679 6.3212 6.3213 k = 0.1744 0.1007-0.0000 ( 12967 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0762 -10.0762 -9.5890 -9.5890 -4.8916 -4.8913 -3.6901 -3.6892 -3.5808 -3.5800 -3.4830 -3.4826 -3.4051 -3.4051 -3.2186 -3.2186 4.4652 4.4652 5.0739 5.0740 5.8197 5.8198 6.3162 6.3162 k = 0.1860 0.1074-0.0000 ( 12971 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0615 -10.0615 -9.5822 -9.5822 -4.8783 -4.8780 -3.7241 -3.7234 -3.5961 -3.5953 -3.5189 -3.5184 -3.4197 -3.4197 -3.2244 -3.2244 4.5102 4.5102 5.0777 5.0778 5.7720 5.7721 6.3100 6.3101 k = 0.1977 0.1141-0.0000 ( 12979 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0461 -10.0461 -9.5752 -9.5752 -4.8644 -4.8641 -3.7626 -3.7621 -3.6081 -3.6075 -3.5557 -3.5553 -3.4345 -3.4345 -3.2306 -3.2306 4.5554 4.5554 5.0794 5.0795 5.7249 5.7249 6.3033 6.3033 k = 0.2093 0.1208-0.0000 ( 12965 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0300 -10.0300 -9.5682 -9.5682 -4.8500 -4.8497 -3.8039 -3.8035 -3.6186 -3.6180 -3.5932 -3.5928 -3.4493 -3.4493 -3.2372 -3.2372 4.6004 4.6004 5.0793 5.0794 5.6787 5.6787 6.2964 6.2964 k = 0.2209 0.1276-0.0000 ( 12977 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0134 -10.0134 -9.5610 -9.5610 -4.8352 -4.8348 -3.8468 -3.8465 -3.6344 -3.6333 -3.6253 -3.6250 -3.4642 -3.4642 -3.2440 -3.2440 4.6443 4.6443 5.0776 5.0777 5.6336 5.6337 6.2895 6.2896 k = 0.2326 0.1343-0.0000 ( 12977 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -9.9962 -9.9962 -9.5540 -9.5540 -4.8199 -4.8195 -3.8905 -3.8903 -3.6716 -3.6708 -3.6357 -3.6356 -3.4790 -3.4790 -3.2511 -3.2511 4.6865 4.6865 5.0748 5.0750 5.5900 5.5900 6.2828 6.2828 k = 0.2442 0.1410-0.0000 ( 12977 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9786 -9.9786 -9.5469 -9.5469 -4.8043 -4.8039 -3.9346 -3.9344 -3.7105 -3.7098 -3.6447 -3.6446 -3.4937 -3.4937 -3.2583 -3.2583 4.7258 4.7258 5.0717 5.0719 5.5479 5.5479 6.2763 6.2763 k = 0.2558 0.1477-0.0000 ( 12981 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9605 -9.9605 -9.5400 -9.5400 -4.7886 -4.7881 -3.9785 -3.9784 -3.7496 -3.7489 -3.6535 -3.6534 -3.5082 -3.5082 -3.2657 -3.2657 4.7609 4.7610 5.0695 5.0696 5.5076 5.5076 6.2700 6.2700 k = 0.2674 0.1544-0.0000 ( 12989 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9421 -9.9421 -9.5334 -9.5333 -4.7727 -4.7721 -4.0220 -4.0219 -3.7886 -3.7879 -3.6624 -3.6624 -3.5224 -3.5224 -3.2731 -3.2731 4.7901 4.7901 5.0696 5.0697 5.4693 5.4693 6.2637 6.2637 k = 0.2791 0.1611-0.0000 ( 12988 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9235 -9.9235 -9.5269 -9.5269 -4.7568 -4.7562 -4.0646 -4.0645 -3.8272 -3.8265 -3.6714 -3.6714 -3.5364 -3.5364 -3.2806 -3.2806 4.8113 4.8114 5.0739 5.0741 5.4331 5.4331 6.2574 6.2574 k = 0.2907 0.1678-0.0000 ( 12990 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9046 -9.9046 -9.5208 -9.5208 -4.7411 -4.7405 -4.1060 -4.1060 -3.8653 -3.8646 -3.6806 -3.6806 -3.5499 -3.5499 -3.2880 -3.2880 4.8233 4.8234 5.0838 5.0839 5.3990 5.3991 6.2508 6.2509 k = 0.3023 0.1745-0.0000 ( 12992 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8856 -9.8856 -9.5150 -9.5150 -4.7256 -4.7250 -4.1460 -4.1459 -3.9027 -3.9019 -3.6899 -3.6899 -3.5631 -3.5631 -3.2953 -3.2953 4.8260 4.8260 5.0993 5.0994 5.3672 5.3673 6.2439 6.2439 k = 0.3140 0.1813-0.0000 ( 13004 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8666 -9.8666 -9.5097 -9.5097 -4.7107 -4.7100 -4.1841 -4.1840 -3.9392 -3.9384 -3.6994 -3.6993 -3.5758 -3.5758 -3.3025 -3.3025 4.8207 4.8207 5.1191 5.1192 5.3377 5.3377 6.2364 6.2364 k = 0.3256 0.1880-0.0000 ( 13008 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8477 -9.8477 -9.5049 -9.5049 -4.6966 -4.6958 -4.2200 -4.2199 -3.9746 -3.9738 -3.7089 -3.7088 -3.5880 -3.5880 -3.3095 -3.3095 4.8094 4.8094 5.1414 5.1415 5.3105 5.3105 6.2282 6.2283 k = 0.3372 0.1947-0.0000 ( 13016 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8289 -9.8289 -9.5006 -9.5006 -4.6834 -4.6826 -4.2534 -4.2533 -4.0088 -4.0079 -3.7185 -3.7184 -3.5996 -3.5996 -3.3163 -3.3163 4.7940 4.7940 5.1644 5.1646 5.2855 5.2855 6.2194 6.2195 k = 0.3488 0.2014-0.0000 ( 13014 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8104 -9.8104 -9.4968 -9.4968 -4.6715 -4.6707 -4.2839 -4.2837 -4.0416 -4.0407 -3.7280 -3.7279 -3.6106 -3.6106 -3.3228 -3.3228 4.7759 4.7760 5.1868 5.1869 5.2630 5.2630 6.2101 6.2101 k = 0.3605 0.2081-0.0000 ( 13012 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.7923 -9.7923 -9.4937 -9.4937 -4.6613 -4.6605 -4.3109 -4.3108 -4.0729 -4.0719 -3.7375 -3.7374 -3.6210 -3.6210 -3.3290 -3.3290 4.7565 4.7565 5.2064 5.2066 5.2440 5.2440 6.2003 6.2004 k = 0.3721 0.2148-0.0000 ( 13018 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.7746 -9.7746 -9.4912 -9.4912 -4.6532 -4.6523 -4.3341 -4.3340 -4.1025 -4.1015 -3.7468 -3.7467 -3.6307 -3.6307 -3.3349 -3.3349 4.7364 4.7364 5.2130 5.2131 5.2384 5.2384 6.1903 6.1904 k = 0.3837 0.2215-0.0000 ( 13020 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.7576 -9.7576 -9.4893 -9.4893 -4.6474 -4.6466 -4.3532 -4.3531 -4.1303 -4.1293 -3.7559 -3.7558 -3.6396 -3.6396 -3.3403 -3.3403 4.7164 4.7165 5.2004 5.2004 5.2518 5.2519 6.1805 6.1805 k = 0.3953 0.2283-0.0000 ( 13032 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.7413 -9.7413 -9.4881 -9.4881 -4.6442 -4.6434 -4.3678 -4.3678 -4.1563 -4.1552 -3.7646 -3.7645 -3.6478 -3.6478 -3.3454 -3.3454 4.6971 4.6971 5.1858 5.1859 5.2669 5.2670 6.1709 6.1710 k = 0.4070 0.2350-0.0000 ( 13016 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.7259 -9.7259 -9.4874 -9.4874 -4.6435 -4.6428 -4.3782 -4.3781 -4.1802 -4.1792 -3.7729 -3.7728 -3.6552 -3.6552 -3.3500 -3.3500 4.6789 4.6789 5.1724 5.1724 5.2806 5.2806 6.1619 6.1619 k = 0.4186 0.2417-0.0000 ( 13012 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.7115 -9.7115 -9.4873 -9.4873 -4.6451 -4.6444 -4.3845 -4.3843 -4.2021 -4.2010 -3.7806 -3.7805 -3.6618 -3.6618 -3.3541 -3.3541 4.6620 4.6621 5.1604 5.1604 5.2924 5.2924 6.1536 6.1537 k = 0.4302 0.2484-0.0000 ( 13008 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6984 -9.6984 -9.4877 -9.4877 -4.6483 -4.6477 -4.3874 -4.3871 -4.2217 -4.2207 -3.7876 -3.7875 -3.6676 -3.6676 -3.3577 -3.3577 4.6469 4.6469 5.1499 5.1499 5.3023 5.3024 6.1463 6.1463 k = 0.4419 0.2551-0.0000 ( 13010 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6867 -9.6867 -9.4884 -9.4884 -4.6525 -4.6520 -4.3876 -4.3872 -4.2391 -4.2381 -3.7938 -3.7937 -3.6725 -3.6725 -3.3608 -3.3608 4.6338 4.6338 5.1411 5.1411 5.3105 5.3105 6.1399 6.1399 k = 0.4535 0.2618-0.0000 ( 12996 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6767 -9.6767 -9.4894 -9.4894 -4.6569 -4.6565 -4.3860 -4.3856 -4.2540 -4.2531 -3.7990 -3.7989 -3.6765 -3.6765 -3.3634 -3.3634 4.6227 4.6228 5.1339 5.1339 5.3170 5.3170 6.1346 6.1347 k = 0.4651 0.2685-0.0000 ( 12998 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6685 -9.6685 -9.4904 -9.4904 -4.6610 -4.6607 -4.3835 -4.3831 -4.2662 -4.2654 -3.8032 -3.8032 -3.6797 -3.6797 -3.3654 -3.3654 4.6140 4.6140 5.1283 5.1283 5.3219 5.3219 6.1305 6.1305 k = 0.4767 0.2752-0.0000 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6625 -9.6625 -9.4913 -9.4913 -4.6642 -4.6640 -4.3808 -4.3804 -4.2753 -4.2747 -3.8063 -3.8063 -3.6820 -3.6820 -3.3668 -3.3668 4.6077 4.6077 5.1243 5.1243 5.3253 5.3253 6.1275 6.1276 k = 0.4884 0.2820-0.0000 ( 12992 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6588 -9.6588 -9.4919 -9.4919 -4.6662 -4.6662 -4.3787 -4.3785 -4.2810 -4.2807 -3.8082 -3.8082 -3.6833 -3.6833 -3.3677 -3.3677 4.6039 4.6039 5.1219 5.1219 5.3273 5.3274 6.1258 6.1258 k = 0.5000 0.2887-0.0000 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6576 -9.6576 -9.4921 -9.4921 -4.6669 -4.6669 -4.3778 -4.3778 -4.2829 -4.2829 -3.8088 -3.8088 -3.6838 -3.6838 -3.3680 -3.3680 4.6026 4.6026 5.1211 5.1211 5.3280 5.3280 6.1252 6.1252 k = 0.5000 0.2887-0.0000 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6576 -9.6576 -9.4921 -9.4921 -4.6669 -4.6669 -4.3778 -4.3778 -4.2829 -4.2829 -3.8088 -3.8088 -3.6838 -3.6838 -3.3680 -3.3680 4.6026 4.6026 5.1211 5.1211 5.3280 5.3280 6.1252 6.1252 k = 0.4933 0.3002-0.0000 ( 12986 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6573 -9.6573 -9.4921 -9.4921 -4.6668 -4.6668 -4.3775 -4.3775 -4.2831 -4.2830 -3.8092 -3.8092 -3.6841 -3.6841 -3.3693 -3.3692 4.6033 4.6033 5.1240 5.1240 5.3300 5.3300 6.1254 6.1254 k = 0.4867 0.3118-0.0000 ( 12985 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6564 -9.6564 -9.4919 -9.4919 -4.6664 -4.6663 -4.3763 -4.3763 -4.2835 -4.2833 -3.8104 -3.8103 -3.6851 -3.6850 -3.3730 -3.3729 4.6052 4.6052 5.1327 5.1327 5.3360 5.3360 6.1262 6.1262 k = 0.4800 0.3233-0.0000 ( 12987 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6550 -9.6550 -9.4917 -9.4917 -4.6657 -4.6657 -4.3744 -4.3744 -4.2841 -4.2839 -3.8124 -3.8123 -3.6867 -3.6865 -3.3792 -3.3791 4.6084 4.6084 5.1471 5.1471 5.3458 5.3459 6.1275 6.1275 k = 0.4733 0.3349-0.0000 ( 12987 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6529 -9.6529 -9.4914 -9.4914 -4.6648 -4.6648 -4.3717 -4.3717 -4.2850 -4.2847 -3.8152 -3.8150 -3.6889 -3.6886 -3.3877 -3.3876 4.6128 4.6129 5.1670 5.1670 5.3593 5.3593 6.1294 6.1295 k = 0.4667 0.3464-0.0000 ( 13001 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6504 -9.6504 -9.4911 -9.4911 -4.6638 -4.6637 -4.3683 -4.3682 -4.2859 -4.2856 -3.8189 -3.8187 -3.6915 -3.6912 -3.3984 -3.3982 4.6184 4.6184 5.1920 5.1920 5.3760 5.3761 6.1321 6.1322 k = 0.4600 0.3580-0.0000 ( 13013 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6473 -9.6473 -9.4907 -9.4907 -4.6626 -4.6625 -4.3641 -4.3640 -4.2870 -4.2866 -3.8235 -3.8232 -3.6945 -3.6941 -3.4112 -3.4110 4.6249 4.6249 5.2217 5.2218 5.3957 5.3958 6.1357 6.1358 k = 0.4533 0.3695-0.0000 ( 13021 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6436 -9.6436 -9.4903 -9.4903 -4.6615 -4.6614 -4.3592 -4.3591 -4.2880 -4.2875 -3.8291 -3.8288 -3.6977 -3.6973 -3.4258 -3.4255 4.6324 4.6324 5.2557 5.2558 5.4178 5.4179 6.1404 6.1405 k = 0.4467 0.3811-0.0000 ( 13013 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6395 -9.6395 -9.4900 -9.4900 -4.6604 -4.6603 -4.3535 -4.3535 -4.2889 -4.2884 -3.8357 -3.8354 -3.7011 -3.7007 -3.4420 -3.4417 4.6406 4.6407 5.2933 5.2934 5.4417 5.4417 6.1465 6.1466 k = 0.4400 0.3926-0.0000 ( 13005 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6349 -9.6349 -9.4897 -9.4896 -4.6595 -4.6594 -4.3472 -4.3471 -4.2895 -4.2889 -3.8436 -3.8431 -3.7046 -3.7041 -3.4596 -3.4592 4.6495 4.6496 5.3337 5.3338 5.4666 5.4666 6.1543 6.1545 k = 0.4333 0.4041-0.0000 ( 13015 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6298 -9.6298 -9.4894 -9.4894 -4.6589 -4.6587 -4.3402 -4.3401 -4.2896 -4.2890 -3.8526 -3.8521 -3.7079 -3.7074 -3.4782 -3.4778 4.6590 4.6590 5.3760 5.3761 5.4917 5.4918 6.1643 6.1645 k = 0.4267 0.4157-0.0000 ( 13011 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6243 -9.6243 -9.4893 -9.4893 -4.6586 -4.6585 -4.3326 -4.3325 -4.2892 -4.2886 -3.8631 -3.8625 -3.7111 -3.7105 -3.4975 -3.4970 4.6687 4.6687 5.4191 5.4192 5.5161 5.5162 6.1770 6.1772 k = 0.4200 0.4272-0.0000 ( 13019 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6184 -9.6184 -9.4893 -9.4893 -4.6589 -4.6587 -4.3243 -4.3242 -4.2880 -4.2874 -3.8751 -3.8745 -3.7139 -3.7133 -3.5173 -3.5167 4.6786 4.6787 5.4618 5.4618 5.5390 5.5391 6.1930 6.1932 k = 0.4133 0.4388-0.0000 ( 13017 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6122 -9.6122 -9.4896 -9.4896 -4.6597 -4.6595 -4.3155 -4.3153 -4.2860 -4.2853 -3.8887 -3.8880 -3.7164 -3.7158 -3.5371 -3.5365 4.6886 4.6886 5.5027 5.5028 5.5595 5.5596 6.2128 6.2131 k = 0.4067 0.4503-0.0000 ( 13019 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6056 -9.6056 -9.4901 -9.4901 -4.6610 -4.6609 -4.3061 -4.3059 -4.2828 -4.2821 -3.9040 -3.9032 -3.7184 -3.7177 -3.5566 -3.5560 4.6983 4.6983 5.5407 5.5407 5.5770 5.5771 6.2371 6.2373 k = 0.4000 0.4619-0.0000 ( 13023 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5988 -9.5988 -9.4909 -9.4909 -4.6630 -4.6629 -4.2962 -4.2960 -4.2785 -4.2778 -3.9211 -3.9203 -3.7199 -3.7192 -3.5756 -3.5749 4.7077 4.7077 5.5744 5.5744 5.5911 5.5912 6.2658 6.2662 k = 0.3933 0.4734-0.0000 ( 13021 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5918 -9.5918 -9.4920 -9.4920 -4.6656 -4.6654 -4.2858 -4.2856 -4.2729 -4.2722 -3.9400 -3.9391 -3.7207 -3.7200 -3.5937 -3.5930 4.7165 4.7165 5.6018 5.6018 5.6031 5.6031 6.2991 6.2994 k = 0.3867 0.4850-0.0000 ( 13017 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5845 -9.5845 -9.4936 -9.4936 -4.6686 -4.6685 -4.2750 -4.2748 -4.2660 -4.2653 -3.9607 -3.9598 -3.7209 -3.7202 -3.6108 -3.6100 4.7245 4.7246 5.6093 5.6094 5.6263 5.6264 6.3360 6.3364 k = 0.3800 0.4965-0.0000 ( 13005 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5771 -9.5771 -9.4956 -9.4956 -4.6720 -4.6719 -4.2639 -4.2637 -4.2577 -4.2570 -3.9831 -3.9821 -3.7205 -3.7197 -3.6266 -3.6258 4.7317 4.7317 5.6145 5.6145 5.6440 5.6440 6.3756 6.3760 k = 0.3733 0.5081-0.0000 ( 13005 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5697 -9.5697 -9.4980 -9.4980 -4.6756 -4.6756 -4.2525 -4.2523 -4.2480 -4.2473 -4.0071 -4.0060 -3.7193 -3.7186 -3.6412 -3.6403 4.7378 4.7378 5.6179 5.6179 5.6562 5.6563 6.4160 6.4165 k = 0.3667 0.5196-0.0000 ( 12997 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5622 -9.5622 -9.5011 -9.5011 -4.6793 -4.6792 -4.2409 -4.2406 -4.2370 -4.2364 -4.0323 -4.0313 -3.7175 -3.7168 -3.6543 -3.6535 4.7428 4.7428 5.6207 5.6207 5.6637 5.6637 6.4554 6.4558 k = 0.3600 0.5312-0.0000 ( 13011 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5547 -9.5547 -9.5047 -9.5047 -4.6828 -4.6827 -4.2291 -4.2288 -4.2248 -4.2241 -4.0587 -4.0576 -3.7151 -3.7143 -3.6660 -3.6652 4.7466 4.7466 5.6235 5.6236 5.6669 5.6669 6.4912 6.4917 k = 0.3533 0.5427-0.0000 ( 13021 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5473 -9.5473 -9.5089 -9.5089 -4.6859 -4.6858 -4.2173 -4.2170 -4.2113 -4.2107 -4.0858 -4.0847 -3.7119 -3.7112 -3.6763 -3.6755 4.7493 4.7494 5.6272 5.6273 5.6663 5.6664 6.5207 6.5213 k = 0.3467 0.5543-0.0000 ( 13025 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5400 -9.5400 -9.5139 -9.5139 -4.6884 -4.6883 -4.2057 -4.2054 -4.1968 -4.1961 -4.1134 -4.1124 -3.7081 -3.7074 -3.6852 -3.6844 4.7511 4.7511 5.6323 5.6323 5.6626 5.6627 6.5295 6.5298 k = 0.3400 0.5658-0.0000 ( 13009 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5328 -9.5328 -9.5195 -9.5195 -4.6900 -4.6900 -4.1947 -4.1944 -4.1812 -4.1806 -4.1409 -4.1399 -3.7038 -3.7030 -3.6926 -3.6919 4.7519 4.7519 5.6391 5.6391 5.6563 5.6563 6.5368 6.5371 k = 0.3333 0.5774-0.0000 ( 13005 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5259 -9.5259 -9.5259 -9.5259 -4.6906 -4.6906 -4.1874 -4.1874 -4.1651 -4.1643 -4.1643 -4.1638 -3.6995 -3.6981 -3.6978 -3.6978 4.7522 4.7522 5.6476 5.6477 5.6478 5.6478 6.5437 6.5442 k = 0.3333 0.5774-0.0000 ( 13005 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5259 -9.5259 -9.5259 -9.5259 -4.6906 -4.6906 -4.1874 -4.1874 -4.1651 -4.1643 -4.1643 -4.1638 -3.6995 -3.6981 -3.6978 -3.6978 4.7522 4.7522 5.6476 5.6477 5.6478 5.6478 6.5437 6.5441 k = 0.3267 0.5658-0.0000 ( 13011 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5331 -9.5331 -9.5193 -9.5193 -4.6899 -4.6899 -4.2033 -4.2023 -4.1662 -4.1658 -4.1473 -4.1467 -3.7033 -3.7025 -3.6930 -3.6924 4.7520 4.7520 5.6372 5.6373 5.6582 5.6583 6.5354 6.5355 k = 0.3200 0.5543-0.0000 ( 13015 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5411 -9.5411 -9.5130 -9.5130 -4.6878 -4.6878 -4.2299 -4.2288 -4.1569 -4.1563 -4.1292 -4.1286 -3.7063 -3.7056 -3.6869 -3.6863 4.7518 4.7518 5.6252 5.6252 5.6705 5.6705 6.5254 6.5254 k = 0.3133 0.5427-0.0000 ( 13011 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5499 -9.5499 -9.5071 -9.5071 -4.6841 -4.6841 -4.2574 -4.2563 -4.1467 -4.1461 -4.1104 -4.1099 -3.7077 -3.7071 -3.6803 -3.6796 4.7517 4.7517 5.6118 5.6118 5.6843 5.6844 6.5152 6.5152 k = 0.3067 0.5312-0.0000 ( 13001 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5595 -9.5595 -9.5015 -9.5015 -4.6787 -4.6787 -4.2846 -4.2835 -4.1367 -4.1360 -4.0911 -4.0905 -3.7075 -3.7070 -3.6732 -3.6725 4.7521 4.7521 5.5973 5.5973 5.6994 5.6995 6.5051 6.5052 k = 0.3000 0.5196-0.0000 ( 13009 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5699 -9.5699 -9.4965 -9.4965 -4.6714 -4.6713 -4.3114 -4.3103 -4.1270 -4.1263 -4.0713 -4.0708 -3.7057 -3.7052 -3.6656 -3.6649 4.7531 4.7531 5.5819 5.5819 5.7155 5.7155 6.4937 6.4938 k = 0.2933 0.5081-0.0000 ( 13017 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5812 -9.5812 -9.4920 -9.4920 -4.6620 -4.6620 -4.3377 -4.3366 -4.1178 -4.1170 -4.0512 -4.0506 -3.7021 -3.7017 -3.6575 -3.6569 4.7551 4.7551 5.5656 5.5657 5.7322 5.7322 6.4755 6.4757 k = 0.2867 0.4965-0.0000 ( 13017 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5933 -9.5933 -9.4879 -9.4879 -4.6506 -4.6506 -4.3632 -4.3622 -4.1089 -4.1081 -4.0307 -4.0302 -3.6970 -3.6966 -3.6491 -3.6485 4.7582 4.7582 5.5487 5.5487 5.7492 5.7492 6.4441 6.4442 k = 0.2800 0.4850-0.0000 ( 13011 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6062 -9.6062 -9.4845 -9.4845 -4.6370 -4.6370 -4.3882 -4.3871 -4.1003 -4.0994 -4.0101 -4.0096 -3.6901 -3.6898 -3.6402 -3.6396 4.7626 4.7626 5.5310 5.5310 5.7662 5.7662 6.4027 6.4028 k = 0.2733 0.4734-0.0000 ( 13025 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6198 -9.6198 -9.4817 -9.4817 -4.6212 -4.6212 -4.4124 -4.4113 -4.0918 -4.0910 -3.9893 -3.9888 -3.6817 -3.6814 -3.6310 -3.6304 4.7683 4.7683 5.5127 5.5128 5.7830 5.7830 6.3560 6.3560 k = 0.2667 0.4619-0.0000 ( 13029 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6343 -9.6343 -9.4795 -9.4795 -4.6032 -4.6032 -4.4359 -4.4349 -4.0835 -4.0825 -3.9685 -3.9680 -3.6717 -3.6715 -3.6213 -3.6208 4.7755 4.7755 5.4937 5.4938 5.7994 5.7994 6.3062 6.3062 k = 0.2600 0.4503-0.0000 ( 13023 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6494 -9.6494 -9.4779 -9.4779 -4.5829 -4.5829 -4.4588 -4.4578 -4.0749 -4.0740 -3.9477 -3.9473 -3.6604 -3.6602 -3.6114 -3.6109 4.7841 4.7841 5.4739 5.4740 5.8151 5.8152 6.2548 6.2548 k = 0.2533 0.4388-0.0000 ( 13007 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6652 -9.6652 -9.4770 -9.4770 -4.5603 -4.5603 -4.4812 -4.4802 -4.0660 -4.0650 -3.9271 -3.9266 -3.6478 -3.6476 -3.6011 -3.6006 4.7943 4.7943 5.4532 5.4532 5.8302 5.8303 6.2028 6.2028 k = 0.2467 0.4272-0.0000 ( 13013 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6817 -9.6817 -9.4768 -9.4767 -4.5355 -4.5355 -4.5029 -4.5019 -4.0566 -4.0556 -3.9067 -3.9062 -3.6340 -3.6338 -3.5905 -3.5900 4.8059 4.8059 5.4312 5.4313 5.8447 5.8447 6.1512 6.1512 k = 0.2400 0.4157-0.0000 ( 13015 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6987 -9.6987 -9.4772 -9.4772 -4.5242 -4.5232 -4.5085 -4.5085 -4.0464 -4.0454 -3.8865 -3.8861 -3.6192 -3.6191 -3.5795 -3.5791 4.8189 4.8189 5.4078 5.4078 5.8585 5.8585 6.1009 6.1009 k = 0.2333 0.4041-0.0000 ( 13011 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.7163 -9.7163 -9.4782 -9.4782 -4.5450 -4.5440 -4.4793 -4.4793 -4.0353 -4.0344 -3.8667 -3.8663 -3.6035 -3.6034 -3.5683 -3.5678 4.8332 4.8332 5.3826 5.3826 5.8717 5.8718 6.0528 6.0528 k = 0.2267 0.3926-0.0000 ( 13003 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.7343 -9.7343 -9.4799 -9.4799 -4.5653 -4.5645 -4.4480 -4.4480 -4.0232 -4.0222 -3.8474 -3.8469 -3.5871 -3.5870 -3.5567 -3.5563 4.8487 4.8487 5.3552 5.3552 5.8844 5.8845 6.0077 6.0077 k = 0.2200 0.3811-0.0000 ( 12999 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.7527 -9.7527 -9.4823 -9.4823 -4.5854 -4.5845 -4.4147 -4.4147 -4.0098 -4.0088 -3.8285 -3.8281 -3.5700 -3.5699 -3.5449 -3.5445 4.8653 4.8653 5.3252 5.3252 5.8968 5.8969 5.9664 5.9664 k = 0.2133 0.3695-0.0000 ( 13005 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.7715 -9.7715 -9.4852 -9.4852 -4.6051 -4.6043 -4.3795 -4.3794 -3.9950 -3.9941 -3.8102 -3.8097 -3.5525 -3.5524 -3.5328 -3.5324 4.8827 4.8827 5.2923 5.2923 5.9090 5.9091 5.9295 5.9295 k = 0.2067 0.3580-0.0000 ( 13001 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.7905 -9.7905 -9.4887 -9.4887 -4.6246 -4.6238 -4.3424 -4.3424 -3.9789 -3.9780 -3.7924 -3.7920 -3.5345 -3.5345 -3.5204 -3.5200 4.9008 4.9009 5.2564 5.2564 5.8975 5.8976 5.9211 5.9212 k = 0.2000 0.3464-0.0000 ( 13001 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8097 -9.8097 -9.4928 -9.4928 -4.6437 -4.6430 -4.3037 -4.3036 -3.9612 -3.9604 -3.7753 -3.7749 -3.5163 -3.5163 -3.5077 -3.5074 4.9194 4.9194 5.2173 5.2173 5.8708 5.8708 5.9332 5.9333 k = 0.1933 0.3349-0.0000 ( 13001 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8291 -9.8291 -9.4974 -9.4974 -4.6627 -4.6620 -4.2634 -4.2632 -3.9421 -3.9412 -3.7589 -3.7585 -3.4980 -3.4979 -3.4948 -3.4946 4.9382 4.9382 5.1751 5.1751 5.8494 5.8495 5.9455 5.9456 k = 0.1867 0.3233-0.0000 ( 13001 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8485 -9.8485 -9.5024 -9.5024 -4.6814 -4.6807 -4.2216 -4.2215 -3.9214 -3.9206 -3.7432 -3.7428 -3.4819 -3.4816 -3.4794 -3.4793 4.9569 4.9570 5.1302 5.1302 5.8333 5.8333 5.9580 5.9582 k = 0.1800 0.3118-0.0000 ( 12983 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8679 -9.8679 -9.5079 -9.5079 -4.6998 -4.6992 -4.1786 -4.1784 -3.8993 -3.8985 -3.7281 -3.7277 -3.4687 -3.4684 -3.4610 -3.4609 4.9754 4.9754 5.0828 5.0829 5.8222 5.8223 5.9709 5.9710 k = 0.1733 0.3002-0.0000 ( 12993 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.8873 -9.8873 -9.5138 -9.5138 -4.7180 -4.7174 -4.1345 -4.1343 -3.8757 -3.8750 -3.7138 -3.7134 -3.4553 -3.4551 -3.4426 -3.4426 4.9932 4.9933 5.0335 5.0335 5.8159 5.8160 5.9840 5.9842 k = 0.1667 0.2887-0.0000 ( 12993 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9065 -9.9065 -9.5200 -9.5200 -4.7359 -4.7354 -4.0896 -4.0893 -3.8508 -3.8501 -3.7001 -3.6997 -3.4419 -3.4418 -3.4244 -3.4244 4.9827 4.9827 5.0101 5.0102 5.8141 5.8142 5.9976 5.9978 k = 0.1600 0.2771-0.0000 ( 12983 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9255 -9.9255 -9.5265 -9.5265 -4.7536 -4.7530 -4.0439 -4.0436 -3.8246 -3.8239 -3.6871 -3.6866 -3.4285 -3.4284 -3.4064 -3.4064 4.9307 4.9307 5.0259 5.0260 5.8163 5.8164 6.0115 6.0117 k = 0.1533 0.2656-0.0000 ( 12987 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9443 -9.9443 -9.5333 -9.5333 -4.7708 -4.7703 -3.9978 -3.9974 -3.7973 -3.7966 -3.6746 -3.6741 -3.4152 -3.4150 -3.3888 -3.3888 4.8780 4.8780 5.0401 5.0402 5.8224 5.8225 6.0258 6.0260 k = 0.1467 0.2540-0.0000 ( 12979 PWs) bands (ev): -46.8929 -46.8929 -46.8928 -46.8928 -9.9627 -9.9627 -9.5402 -9.5402 -4.7878 -4.7873 -3.9515 -3.9511 -3.7689 -3.7683 -3.6626 -3.6620 -3.4019 -3.4018 -3.3715 -3.3715 4.8250 4.8250 5.0526 5.0527 5.8320 5.8321 6.0404 6.0406 k = 0.1400 0.2425-0.0000 ( 12973 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -9.9807 -9.9807 -9.5473 -9.5473 -4.8043 -4.8038 -3.9054 -3.9050 -3.7397 -3.7391 -3.6509 -3.6503 -3.3887 -3.3886 -3.3547 -3.3547 4.7719 4.7719 5.0631 5.0632 5.8449 5.8450 6.0552 6.0554 k = 0.1333 0.2309-0.0000 ( 12979 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -9.9983 -9.9983 -9.5544 -9.5544 -4.8204 -4.8199 -3.8599 -3.8593 -3.7098 -3.7093 -3.6393 -3.6386 -3.3758 -3.3757 -3.3384 -3.3384 4.7191 4.7191 5.0714 5.0715 5.8608 5.8609 6.0701 6.0704 k = 0.1267 0.2194-0.0000 ( 12957 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0154 -10.0154 -9.5616 -9.5616 -4.8359 -4.8356 -3.8155 -3.8149 -3.6794 -3.6789 -3.6274 -3.6266 -3.3631 -3.3630 -3.3227 -3.3227 4.6668 4.6668 5.0772 5.0773 5.8794 5.8796 6.0851 6.0854 k = 0.1200 0.2078-0.0000 ( 12949 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0319 -10.0319 -9.5688 -9.5688 -4.8510 -4.8507 -3.7731 -3.7723 -3.6486 -3.6481 -3.6147 -3.6138 -3.3507 -3.3507 -3.3076 -3.3076 4.6153 4.6153 5.0806 5.0807 5.9008 5.9009 6.1001 6.1003 k = 0.1133 0.1963-0.0000 ( 12945 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0478 -10.0478 -9.5759 -9.5759 -4.8655 -4.8652 -3.7338 -3.7328 -3.6177 -3.6172 -3.6002 -3.5991 -3.3386 -3.3386 -3.2932 -3.2932 4.5648 4.5648 5.0814 5.0816 5.9245 5.9246 6.1148 6.1151 k = 0.1067 0.1848-0.0000 ( 12943 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0631 -10.0631 -9.5828 -9.5828 -4.8794 -4.8791 -3.6994 -3.6983 -3.5868 -3.5864 -3.5822 -3.5810 -3.3270 -3.3269 -3.2795 -3.2795 4.5155 4.5155 5.0798 5.0799 5.9504 5.9505 6.1293 6.1296 k = 0.1000 0.1732-0.0000 ( 12955 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0776 -10.0776 -9.5896 -9.5896 -4.8927 -4.8924 -3.6715 -3.6704 -3.5594 -3.5582 -3.5562 -3.5558 -3.3157 -3.3157 -3.2666 -3.2666 4.4677 4.4677 5.0758 5.0759 5.9783 5.9784 6.1434 6.1437 k = 0.0933 0.1617-0.0000 ( 12967 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.0914 -10.0914 -9.5962 -9.5962 -4.9053 -4.9050 -3.6508 -3.6497 -3.5313 -3.5302 -3.5260 -3.5256 -3.3048 -3.3048 -3.2546 -3.2546 4.4215 4.4215 5.0696 5.0698 6.0080 6.0082 6.1570 6.1573 k = 0.0867 0.1501-0.0000 ( 12973 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1045 -10.1045 -9.6025 -9.6025 -4.9172 -4.9170 -3.6358 -3.6349 -3.4996 -3.4987 -3.4964 -3.4961 -3.2944 -3.2943 -3.2434 -3.2434 4.3772 4.3773 5.0616 5.0617 6.0393 6.0394 6.1700 6.1703 k = 0.0800 0.1386-0.0000 ( 12977 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1167 -10.1167 -9.6086 -9.6086 -4.9283 -4.9281 -3.6247 -3.6240 -3.4678 -3.4675 -3.4664 -3.4657 -3.2843 -3.2843 -3.2332 -3.2332 4.3350 4.3350 5.0519 5.0520 6.0719 6.0720 6.1823 6.1826 k = 0.0733 0.1270-0.0000 ( 12979 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1280 -10.1280 -9.6143 -9.6143 -4.9387 -4.9385 -3.6163 -3.6156 -3.4402 -3.4399 -3.4336 -3.4330 -3.2747 -3.2746 -3.2240 -3.2240 4.2951 4.2952 5.0410 5.0411 6.1054 6.1055 6.1939 6.1942 k = 0.0667 0.1155-0.0000 ( 12987 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1385 -10.1385 -9.6196 -9.6196 -4.9483 -4.9481 -3.6095 -3.6090 -3.4138 -3.4135 -3.4022 -3.4017 -3.2653 -3.2652 -3.2158 -3.2158 4.2578 4.2578 5.0292 5.0293 6.1396 6.1397 6.2046 6.2049 k = 0.0600 0.1039-0.0000 ( 12975 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1481 -10.1481 -9.6245 -9.6245 -4.9570 -4.9569 -3.6040 -3.6036 -3.3888 -3.3886 -3.3730 -3.3727 -3.2560 -3.2559 -3.2087 -3.2087 4.2232 4.2232 5.0169 5.0170 6.1740 6.1742 6.2143 6.2146 k = 0.0533 0.0924-0.0000 ( 12983 PWs) bands (ev): -46.8930 -46.8930 -46.8928 -46.8928 -10.1567 -10.1567 -9.6290 -9.6290 -4.9649 -4.9648 -3.5995 -3.5991 -3.3655 -3.3653 -3.3469 -3.3466 -3.2468 -3.2467 -3.2028 -3.2027 4.1915 4.1915 5.0046 5.0047 6.2083 6.2084 6.2229 6.2231 k = 0.0467 0.0808-0.0000 ( 12995 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1643 -10.1643 -9.6330 -9.6330 -4.9719 -4.9718 -3.5957 -3.5954 -3.3439 -3.3438 -3.3242 -3.3240 -3.2375 -3.2373 -3.1979 -3.1979 4.1630 4.1630 4.9927 4.9927 6.2303 6.2305 6.2417 6.2418 k = 0.0400 0.0693-0.0000 ( 12981 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1710 -10.1710 -9.6365 -9.6365 -4.9780 -4.9779 -3.5925 -3.5923 -3.3244 -3.3242 -3.3054 -3.3053 -3.2279 -3.2277 -3.1941 -3.1941 4.1379 4.1379 4.9814 4.9815 6.2362 6.2364 6.2737 6.2738 k = 0.0333 0.0577-0.0000 ( 12981 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1767 -10.1767 -9.6396 -9.6396 -4.9832 -4.9831 -3.5900 -3.5898 -3.3071 -3.3069 -3.2907 -3.2906 -3.2182 -3.2181 -3.1915 -3.1915 4.1163 4.1163 4.9713 4.9713 6.2407 6.2409 6.3034 6.3035 k = 0.0267 0.0462-0.0000 ( 12979 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1814 -10.1814 -9.6421 -9.6421 -4.9875 -4.9874 -3.5879 -3.5878 -3.2921 -3.2920 -3.2797 -3.2797 -3.2090 -3.2088 -3.1898 -3.1898 4.0984 4.0984 4.9625 4.9625 6.2437 6.2439 6.3299 6.3300 k = 0.0200 0.0346-0.0000 ( 12979 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1850 -10.1850 -9.6440 -9.6440 -4.9908 -4.9908 -3.5864 -3.5862 -3.2799 -3.2798 -3.2719 -3.2719 -3.2008 -3.2007 -3.1890 -3.1890 4.0843 4.0843 4.9554 4.9554 6.2455 6.2456 6.3523 6.3523 k = 0.0133 0.0231-0.0000 ( 12987 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1876 -10.1876 -9.6454 -9.6454 -4.9932 -4.9932 -3.5852 -3.5852 -3.2708 -3.2707 -3.2667 -3.2667 -3.1945 -3.1944 -3.1888 -3.1888 4.0742 4.0742 4.9502 4.9502 6.2463 6.2464 6.3693 6.3694 k = 0.0067 0.0115-0.0000 ( 12987 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1892 -10.1892 -9.6463 -9.6463 -4.9946 -4.9946 -3.5846 -3.5846 -3.2653 -3.2652 -3.2636 -3.2636 -3.1907 -3.1906 -3.1887 -3.1887 4.0680 4.0680 4.9469 4.9470 6.2465 6.2466 6.3801 6.3802 k = 0.0000 0.0000 0.0000 ( 12973 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1897 -10.1897 -9.6466 -9.6466 -4.9951 -4.9951 -3.5844 -3.5844 -3.2636 -3.2636 -3.2623 -3.2623 -3.1897 -3.1897 -3.1884 -3.1884 4.0660 4.0660 4.9459 4.9459 6.2466 6.2466 6.3840 6.3840 k = 0.0000 0.0000 0.0000 ( 12973 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1897 -10.1897 -9.6466 -9.6466 -4.9951 -4.9951 -3.5844 -3.5844 -3.2636 -3.2636 -3.2623 -3.2623 -3.1897 -3.1897 -3.1884 -3.1884 4.0660 4.0660 4.9459 4.9459 6.2466 6.2466 6.3839 6.3840 k = 0.0000 0.0000 0.0134 ( 12961 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1892 -10.1892 -9.6473 -9.6473 -4.9934 -4.9934 -3.5860 -3.5860 -3.2635 -3.2635 -3.2622 -3.2622 -3.1898 -3.1898 -3.1884 -3.1884 4.0676 4.0676 4.9459 4.9459 6.2450 6.2450 6.3831 6.3834 k = 0.0000 0.0000 0.0268 ( 12973 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1876 -10.1876 -9.6496 -9.6496 -4.9884 -4.9884 -3.5910 -3.5910 -3.2633 -3.2633 -3.2619 -3.2619 -3.1900 -3.1900 -3.1887 -3.1887 4.0722 4.0722 4.9461 4.9461 6.2404 6.2404 6.3816 6.3817 k = 0.0000 0.0000 0.0402 ( 12973 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1849 -10.1849 -9.6535 -9.6535 -4.9801 -4.9801 -3.5994 -3.5994 -3.2628 -3.2628 -3.2615 -3.2615 -3.1904 -3.1904 -3.1891 -3.1891 4.0799 4.0799 4.9463 4.9463 6.2329 6.2329 6.3790 6.3791 k = 0.0000 0.0000 0.0536 ( 12973 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1812 -10.1812 -9.6588 -9.6588 -4.9685 -4.9685 -3.6110 -3.6110 -3.2622 -3.2622 -3.2609 -3.2609 -3.1910 -3.1910 -3.1897 -3.1897 4.0907 4.0907 4.9465 4.9465 6.2226 6.2226 6.3754 6.3756 k = 0.0000 0.0000 0.0670 ( 12979 PWs) bands (ev): -46.8931 -46.8931 -46.8928 -46.8928 -10.1765 -10.1765 -9.6656 -9.6656 -4.9536 -4.9536 -3.6258 -3.6258 -3.2614 -3.2614 -3.2601 -3.2601 -3.1917 -3.1917 -3.1904 -3.1904 4.1044 4.1044 4.9466 4.9466 6.2098 6.2098 6.3710 6.3712 k = 0.0000 0.0000 0.0804 ( 12984 PWs) bands (ev): -46.8931 -46.8931 -46.8929 -46.8929 -10.1707 -10.1707 -9.6737 -9.6737 -4.9357 -4.9357 -3.6437 -3.6437 -3.2605 -3.2605 -3.2591 -3.2591 -3.1926 -3.1926 -3.1913 -3.1913 4.1209 4.1209 4.9465 4.9465 6.1949 6.1949 6.3660 6.3661 k = 0.0000 0.0000 0.0938 ( 12996 PWs) bands (ev): -46.8931 -46.8931 -46.8929 -46.8929 -10.1640 -10.1640 -9.6832 -9.6832 -4.9147 -4.9147 -3.6647 -3.6647 -3.2593 -3.2593 -3.2580 -3.2580 -3.1937 -3.1937 -3.1923 -3.1923 4.1403 4.1403 4.9459 4.9459 6.1782 6.1782 6.3602 6.3605 k = 0.0000 0.0000 0.1072 ( 12996 PWs) bands (ev): -46.8931 -46.8931 -46.8929 -46.8929 -10.1562 -10.1562 -9.6940 -9.6940 -4.8908 -4.8908 -3.6885 -3.6885 -3.2580 -3.2580 -3.2567 -3.2567 -3.1948 -3.1948 -3.1935 -3.1935 4.1624 4.1624 4.9448 4.9448 6.1603 6.1603 6.3541 6.3542 k = 0.0000 0.0000 0.1206 ( 12984 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.1475 -10.1475 -9.7059 -9.7059 -4.8642 -4.8642 -3.7152 -3.7152 -3.2566 -3.2566 -3.2553 -3.2553 -3.1962 -3.1962 -3.1948 -3.1948 4.1870 4.1870 4.9427 4.9427 6.1415 6.1415 6.3476 6.3478 k = 0.0000 0.0000 0.1340 ( 13008 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.1378 -10.1378 -9.7189 -9.7189 -4.8348 -4.8348 -3.7446 -3.7446 -3.2550 -3.2550 -3.2537 -3.2537 -3.1976 -3.1976 -3.1963 -3.1963 4.2141 4.2141 4.9396 4.9396 6.1226 6.1226 6.3411 6.3412 k = 0.0000 0.0000 0.1474 ( 13002 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.1272 -10.1272 -9.7330 -9.7330 -4.8030 -4.8030 -3.7764 -3.7764 -3.2533 -3.2533 -3.2520 -3.2520 -3.1993 -3.1993 -3.1979 -3.1979 4.2433 4.2433 4.9350 4.9350 6.1041 6.1041 6.3345 6.3347 k = 0.0000 0.0000 0.1608 ( 12990 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.1158 -10.1158 -9.7479 -9.7479 -4.7688 -4.7688 -3.8107 -3.8107 -3.2515 -3.2515 -3.2501 -3.2501 -3.2010 -3.2010 -3.1996 -3.1996 4.2747 4.2747 4.9286 4.9286 6.0866 6.0866 6.3281 6.3283 k = 0.0000 0.0000 0.1742 ( 12972 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.1034 -10.1034 -9.7636 -9.7636 -4.7324 -4.7324 -3.8471 -3.8471 -3.2495 -3.2495 -3.2482 -3.2482 -3.2028 -3.2028 -3.2015 -3.2015 4.3079 4.3079 4.9203 4.9203 6.0709 6.0709 6.3221 6.3222 k = 0.0000 0.0000 0.1876 ( 12972 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.0903 -10.0903 -9.7801 -9.7801 -4.6940 -4.6940 -3.8855 -3.8855 -3.2475 -3.2475 -3.2461 -3.2461 -3.2048 -3.2048 -3.2034 -3.2034 4.3428 4.3428 4.9095 4.9095 6.0575 6.0575 6.3165 6.3167 k = 0.0000 0.0000 0.2010 ( 12936 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.0764 -10.0764 -9.7971 -9.7971 -4.6538 -4.6538 -3.9257 -3.9257 -3.2453 -3.2453 -3.2440 -3.2440 -3.2068 -3.2068 -3.2055 -3.2055 4.3791 4.3791 4.8961 4.8961 6.0471 6.0471 6.3117 6.3119 k = 0.0000 0.0000 0.2144 ( 12960 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.0617 -10.0617 -9.8146 -9.8146 -4.6119 -4.6119 -3.9676 -3.9676 -3.2430 -3.2430 -3.2417 -3.2417 -3.2090 -3.2090 -3.2077 -3.2077 4.4166 4.4166 4.8798 4.8798 6.0402 6.0402 6.3074 6.3075 k = 0.0000 0.0000 0.2278 ( 12942 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.0464 -10.0464 -9.8326 -9.8326 -4.5686 -4.5686 -4.0110 -4.0110 -3.2407 -3.2407 -3.2394 -3.2394 -3.2112 -3.2112 -3.2099 -3.2099 4.4549 4.4549 4.8605 4.8605 6.0372 6.0372 6.3041 6.3042 k = 0.0000 0.0000 0.2412 ( 12930 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.0305 -10.0305 -9.8509 -9.8509 -4.5241 -4.5241 -4.0555 -4.0555 -3.2383 -3.2383 -3.2370 -3.2370 -3.2135 -3.2135 -3.2122 -3.2122 4.4939 4.4939 4.8382 4.8382 6.0385 6.0385 6.2980 6.2981 k = 0.0000 0.0000 0.2546 ( 12930 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -10.0139 -10.0139 -9.8693 -9.8693 -4.4785 -4.4785 -4.1011 -4.1011 -3.2359 -3.2359 -3.2346 -3.2346 -3.2159 -3.2159 -3.2146 -3.2146 4.5331 4.5331 4.8128 4.8128 6.0444 6.0444 6.2540 6.2540 k = 0.0000 0.0000 0.2680 ( 12948 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -9.9969 -9.9969 -9.8879 -9.8879 -4.4321 -4.4321 -4.1476 -4.1476 -3.2334 -3.2334 -3.2321 -3.2321 -3.2183 -3.2183 -3.2170 -3.2170 4.5722 4.5722 4.7846 4.7846 6.0550 6.0550 6.2134 6.2134 k = 0.0000 0.0000 0.2814 ( 12948 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -9.9794 -9.9794 -9.9065 -9.9065 -4.3850 -4.3850 -4.1947 -4.1947 -3.2309 -3.2309 -3.2296 -3.2296 -3.2208 -3.2208 -3.2195 -3.2195 4.6110 4.6110 4.7538 4.7538 6.0703 6.0703 6.1765 6.1765 k = 0.0000 0.0000 0.2948 ( 12990 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -9.9616 -9.9616 -9.9250 -9.9250 -4.3376 -4.3376 -4.2422 -4.2422 -3.2284 -3.2284 -3.2270 -3.2270 -3.2233 -3.2233 -3.2220 -3.2220 4.6489 4.6489 4.7207 4.7207 6.0902 6.0902 6.1435 6.1435 k = 0.0000 0.0000 0.3082 ( 12978 PWs) bands (ev): -46.8930 -46.8930 -46.8930 -46.8930 -9.9434 -9.9434 -9.9434 -9.9434 -4.2899 -4.2899 -4.2899 -4.2899 -3.2258 -3.2258 -3.2258 -3.2258 -3.2245 -3.2245 -3.2245 -3.2245 4.6856 4.6856 4.6856 4.6856 6.1147 6.1147 6.1147 6.1147 k = 0.0000 0.0000 0.3082 ( 12978 PWs) bands (ev): -46.8930 -46.8930 -46.8930 -46.8930 -9.9434 -9.9434 -9.9434 -9.9434 -4.2899 -4.2899 -4.2899 -4.2899 -3.2258 -3.2258 -3.2258 -3.2258 -3.2245 -3.2245 -3.2245 -3.2245 4.6856 4.6856 4.6856 4.6856 6.1147 6.1147 6.1147 6.1147 k = 0.0116 0.0067 0.3082 ( 12966 PWs) bands (ev): -46.8930 -46.8930 -46.8930 -46.8930 -9.9430 -9.9430 -9.9430 -9.9430 -4.2899 -4.2899 -4.2898 -4.2898 -3.2270 -3.2270 -3.2270 -3.2270 -3.2253 -3.2253 -3.2253 -3.2253 4.6868 4.6868 4.6868 4.6868 6.1143 6.1143 6.1143 6.1143 k = 0.0233 0.0134 0.3082 ( 12972 PWs) bands (ev): -46.8930 -46.8930 -46.8930 -46.8930 -9.9417 -9.9417 -9.9417 -9.9417 -4.2898 -4.2898 -4.2898 -4.2898 -3.2314 -3.2314 -3.2313 -3.2313 -3.2268 -3.2268 -3.2268 -3.2268 4.6905 4.6905 4.6905 4.6905 6.1132 6.1132 6.1132 6.1132 k = 0.0349 0.0201 0.3082 ( 12968 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9395 -9.9395 -9.9395 -9.9395 -4.2897 -4.2897 -4.2897 -4.2897 -3.2389 -3.2389 -3.2389 -3.2389 -3.2291 -3.2291 -3.2291 -3.2291 4.6965 4.6965 4.6965 4.6965 6.1112 6.1112 6.1113 6.1113 k = 0.0465 0.0269 0.3082 ( 12974 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9365 -9.9365 -9.9365 -9.9365 -4.2896 -4.2896 -4.2896 -4.2896 -3.2494 -3.2494 -3.2493 -3.2493 -3.2322 -3.2322 -3.2322 -3.2322 4.7047 4.7047 4.7047 4.7047 6.1083 6.1083 6.1084 6.1084 k = 0.0581 0.0336 0.3082 ( 12974 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9327 -9.9327 -9.9327 -9.9327 -4.2896 -4.2896 -4.2895 -4.2895 -3.2628 -3.2628 -3.2626 -3.2626 -3.2361 -3.2361 -3.2360 -3.2360 4.7150 4.7150 4.7150 4.7150 6.1042 6.1042 6.1043 6.1043 k = 0.0698 0.0403 0.3082 ( 12970 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9280 -9.9280 -9.9280 -9.9280 -4.2895 -4.2895 -4.2894 -4.2894 -3.2788 -3.2788 -3.2786 -3.2786 -3.2407 -3.2407 -3.2407 -3.2407 4.7271 4.7271 4.7272 4.7272 6.0988 6.0988 6.0989 6.0989 k = 0.0814 0.0470 0.3082 ( 12980 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9226 -9.9226 -9.9226 -9.9226 -4.2896 -4.2896 -4.2894 -4.2894 -3.2974 -3.2974 -3.2972 -3.2972 -3.2462 -3.2462 -3.2462 -3.2462 4.7408 4.7408 4.7408 4.7408 6.0918 6.0918 6.0919 6.0919 k = 0.0930 0.0537 0.3082 ( 12996 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9163 -9.9163 -9.9163 -9.9163 -4.2898 -4.2898 -4.2896 -4.2896 -3.3183 -3.3183 -3.3181 -3.3181 -3.2524 -3.2524 -3.2524 -3.2524 4.7558 4.7558 4.7558 4.7558 6.0832 6.0832 6.0833 6.0833 k = 0.1047 0.0604 0.3082 ( 12990 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9093 -9.9093 -9.9093 -9.9093 -4.2902 -4.2902 -4.2900 -4.2900 -3.3414 -3.3414 -3.3412 -3.3412 -3.2594 -3.2594 -3.2594 -3.2594 4.7717 4.7717 4.7717 4.7717 6.0729 6.0729 6.0730 6.0730 k = 0.1163 0.0671 0.3082 ( 12976 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9015 -9.9015 -9.9015 -9.9015 -4.2908 -4.2908 -4.2906 -4.2906 -3.3665 -3.3665 -3.3662 -3.3662 -3.2669 -3.2669 -3.2669 -3.2669 4.7881 4.7881 4.7881 4.7881 6.0611 6.0611 6.0612 6.0612 k = 0.1279 0.0738 0.3082 ( 12990 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8930 -9.8930 -9.8930 -9.8930 -4.2918 -4.2918 -4.2916 -4.2916 -3.3932 -3.3932 -3.3929 -3.3929 -3.2751 -3.2751 -3.2751 -3.2751 4.8047 4.8047 4.8048 4.8048 6.0480 6.0480 6.0481 6.0481 k = 0.1395 0.0806 0.3082 ( 12990 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8839 -9.8839 -9.8839 -9.8839 -4.2932 -4.2932 -4.2929 -4.2929 -3.4213 -3.4213 -3.4209 -3.4209 -3.2839 -3.2839 -3.2839 -3.2839 4.8212 4.8212 4.8212 4.8212 6.0338 6.0338 6.0338 6.0338 k = 0.1512 0.0873 0.3082 ( 12986 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8741 -9.8741 -9.8741 -9.8741 -4.2952 -4.2952 -4.2949 -4.2949 -3.4505 -3.4505 -3.4502 -3.4502 -3.2932 -3.2932 -3.2932 -3.2932 4.8371 4.8371 4.8371 4.8371 6.0187 6.0187 6.0187 6.0187 k = 0.1628 0.0940 0.3082 ( 12982 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8637 -9.8637 -9.8637 -9.8637 -4.2978 -4.2978 -4.2975 -4.2975 -3.4806 -3.4806 -3.4802 -3.4802 -3.3029 -3.3029 -3.3029 -3.3029 4.8520 4.8520 4.8520 4.8520 6.0031 6.0031 6.0031 6.0031 k = 0.1744 0.1007 0.3082 ( 12998 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8528 -9.8528 -9.8528 -9.8528 -4.3012 -4.3012 -4.3008 -4.3008 -3.5111 -3.5111 -3.5107 -3.5107 -3.3130 -3.3130 -3.3130 -3.3130 4.8658 4.8658 4.8658 4.8658 5.9871 5.9871 5.9871 5.9871 k = 0.1860 0.1074 0.3082 ( 12982 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8413 -9.8413 -9.8413 -9.8413 -4.3055 -4.3055 -4.3051 -4.3051 -3.5418 -3.5418 -3.5414 -3.5414 -3.3234 -3.3234 -3.3234 -3.3234 4.8780 4.8780 4.8780 4.8780 5.9711 5.9711 5.9711 5.9711 k = 0.1977 0.1141 0.3082 ( 12982 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8294 -9.8294 -9.8294 -9.8294 -4.3108 -4.3108 -4.3104 -4.3104 -3.5723 -3.5723 -3.5718 -3.5718 -3.3341 -3.3341 -3.3341 -3.3341 4.8885 4.8885 4.8885 4.8885 5.9552 5.9552 5.9552 5.9552 k = 0.2093 0.1208 0.3082 ( 12978 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8171 -9.8171 -9.8171 -9.8171 -4.3174 -4.3174 -4.3170 -4.3170 -3.6023 -3.6023 -3.6018 -3.6018 -3.3450 -3.3450 -3.3450 -3.3450 4.8971 4.8971 4.8971 4.8971 5.9395 5.9395 5.9396 5.9396 k = 0.2209 0.1276 0.3082 ( 12976 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8045 -9.8045 -9.8045 -9.8045 -4.3253 -4.3253 -4.3249 -4.3249 -3.6314 -3.6314 -3.6308 -3.6308 -3.3561 -3.3561 -3.3561 -3.3561 4.9037 4.9037 4.9037 4.9037 5.9242 5.9242 5.9243 5.9243 k = 0.2326 0.1343 0.3082 ( 12988 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7915 -9.7915 -9.7915 -9.7915 -4.3347 -4.3347 -4.3343 -4.3343 -3.6592 -3.6592 -3.6587 -3.6587 -3.3673 -3.3673 -3.3673 -3.3673 4.9083 4.9083 4.9083 4.9083 5.9094 5.9094 5.9095 5.9095 k = 0.2442 0.1410 0.3082 ( 12996 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7783 -9.7783 -9.7783 -9.7783 -4.3457 -4.3457 -4.3452 -4.3452 -3.6856 -3.6856 -3.6850 -3.6850 -3.3784 -3.3784 -3.3784 -3.3784 4.9110 4.9110 4.9110 4.9110 5.8951 5.8951 5.8952 5.8952 k = 0.2558 0.1477 0.3082 ( 12998 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7650 -9.7650 -9.7650 -9.7650 -4.3583 -4.3583 -4.3578 -4.3578 -3.7102 -3.7102 -3.7096 -3.7096 -3.3896 -3.3896 -3.3896 -3.3896 4.9118 4.9118 4.9118 4.9118 5.8814 5.8814 5.8814 5.8814 k = 0.2674 0.1544 0.3082 ( 12998 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7516 -9.7516 -9.7516 -9.7516 -4.3725 -4.3725 -4.3721 -4.3721 -3.7328 -3.7328 -3.7322 -3.7322 -3.4006 -3.4006 -3.4006 -3.4006 4.9109 4.9109 4.9109 4.9109 5.8682 5.8682 5.8682 5.8682 k = 0.2791 0.1611 0.3082 ( 12996 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7381 -9.7381 -9.7381 -9.7381 -4.3884 -4.3884 -4.3879 -4.3879 -3.7533 -3.7533 -3.7528 -3.7528 -3.4116 -3.4116 -3.4116 -3.4116 4.9084 4.9084 4.9084 4.9084 5.8555 5.8555 5.8556 5.8556 k = 0.2907 0.1678 0.3082 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.7247 -9.7247 -9.7247 -9.7247 -4.4058 -4.4058 -4.4053 -4.4053 -3.7717 -3.7717 -3.7712 -3.7712 -3.4223 -3.4223 -3.4223 -3.4223 4.9046 4.9046 4.9046 4.9046 5.8434 5.8434 5.8435 5.8435 k = 0.3023 0.1745 0.3082 ( 12992 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.7114 -9.7114 -9.7114 -9.7114 -4.4245 -4.4245 -4.4240 -4.4240 -3.7879 -3.7879 -3.7874 -3.7874 -3.4327 -3.4327 -3.4327 -3.4327 4.8997 4.8997 4.8997 4.8997 5.8318 5.8318 5.8319 5.8319 k = 0.3140 0.1813 0.3082 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6983 -9.6983 -9.6983 -9.6983 -4.4443 -4.4443 -4.4438 -4.4438 -3.8020 -3.8020 -3.8015 -3.8015 -3.4429 -3.4429 -3.4429 -3.4429 4.8938 4.8938 4.8938 4.8938 5.8208 5.8208 5.8208 5.8208 k = 0.3256 0.1880 0.3082 ( 12972 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6855 -9.6855 -9.6855 -9.6855 -4.4648 -4.4648 -4.4644 -4.4644 -3.8141 -3.8141 -3.8137 -3.8137 -3.4526 -3.4526 -3.4526 -3.4526 4.8872 4.8872 4.8872 4.8872 5.8102 5.8102 5.8103 5.8103 k = 0.3372 0.1947 0.3082 ( 12980 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6731 -9.6731 -9.6731 -9.6731 -4.4859 -4.4859 -4.4856 -4.4856 -3.8245 -3.8245 -3.8240 -3.8240 -3.4620 -3.4620 -3.4620 -3.4620 4.8801 4.8801 4.8801 4.8801 5.8002 5.8002 5.8002 5.8002 k = 0.3488 0.2014 0.3082 ( 12974 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6611 -9.6611 -9.6611 -9.6611 -4.5072 -4.5072 -4.5068 -4.5068 -3.8331 -3.8331 -3.8327 -3.8327 -3.4709 -3.4709 -3.4709 -3.4709 4.8727 4.8727 4.8727 4.8727 5.7906 5.7906 5.7907 5.7907 k = 0.3605 0.2081 0.3082 ( 12978 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6496 -9.6496 -9.6496 -9.6496 -4.5283 -4.5283 -4.5280 -4.5280 -3.8403 -3.8403 -3.8399 -3.8399 -3.4794 -3.4794 -3.4794 -3.4794 4.8651 4.8651 4.8651 4.8651 5.7816 5.7816 5.7817 5.7817 k = 0.3721 0.2148 0.3082 ( 12994 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6387 -9.6387 -9.6387 -9.6387 -4.5490 -4.5490 -4.5487 -4.5487 -3.8463 -3.8463 -3.8459 -3.8459 -3.4873 -3.4873 -3.4873 -3.4873 4.8576 4.8576 4.8576 4.8576 5.7732 5.7732 5.7732 5.7732 k = 0.3837 0.2215 0.3082 ( 12998 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6284 -9.6284 -9.6284 -9.6284 -4.5688 -4.5688 -4.5686 -4.5686 -3.8511 -3.8511 -3.8508 -3.8508 -3.4946 -3.4946 -3.4946 -3.4946 4.8503 4.8503 4.8503 4.8503 5.7653 5.7653 5.7653 5.7653 k = 0.3953 0.2283 0.3082 ( 12986 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6189 -9.6189 -9.6189 -9.6189 -4.5877 -4.5877 -4.5874 -4.5874 -3.8550 -3.8550 -3.8547 -3.8547 -3.5014 -3.5014 -3.5014 -3.5014 4.8434 4.8434 4.8434 4.8434 5.7580 5.7580 5.7580 5.7580 k = 0.4070 0.2350 0.3082 ( 12998 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6102 -9.6102 -9.6102 -9.6102 -4.6052 -4.6052 -4.6050 -4.6050 -3.8581 -3.8581 -3.8579 -3.8579 -3.5075 -3.5075 -3.5075 -3.5075 4.8368 4.8368 4.8368 4.8368 5.7513 5.7513 5.7513 5.7513 k = 0.4186 0.2417 0.3082 ( 13002 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6023 -9.6023 -9.6023 -9.6023 -4.6212 -4.6212 -4.6210 -4.6210 -3.8606 -3.8606 -3.8604 -3.8604 -3.5129 -3.5129 -3.5129 -3.5129 4.8308 4.8308 4.8308 4.8308 5.7453 5.7453 5.7453 5.7453 k = 0.4302 0.2484 0.3082 ( 13002 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5954 -9.5954 -9.5954 -9.5954 -4.6354 -4.6354 -4.6353 -4.6353 -3.8625 -3.8625 -3.8623 -3.8623 -3.5177 -3.5177 -3.5177 -3.5177 4.8255 4.8255 4.8255 4.8255 5.7400 5.7400 5.7400 5.7400 k = 0.4419 0.2551 0.3082 ( 13002 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5894 -9.5894 -9.5894 -9.5894 -4.6478 -4.6478 -4.6477 -4.6477 -3.8640 -3.8640 -3.8638 -3.8638 -3.5218 -3.5218 -3.5218 -3.5218 4.8208 4.8208 4.8208 4.8208 5.7354 5.7354 5.7355 5.7355 k = 0.4535 0.2618 0.3082 ( 13000 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5845 -9.5845 -9.5845 -9.5845 -4.6581 -4.6581 -4.6580 -4.6580 -3.8651 -3.8651 -3.8649 -3.8649 -3.5252 -3.5252 -3.5252 -3.5252 4.8169 4.8169 4.8169 4.8169 5.7317 5.7317 5.7317 5.7317 k = 0.4651 0.2685 0.3082 ( 13000 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5806 -9.5806 -9.5806 -9.5806 -4.6662 -4.6662 -4.6661 -4.6661 -3.8658 -3.8658 -3.8657 -3.8657 -3.5278 -3.5278 -3.5278 -3.5278 4.8139 4.8139 4.8139 4.8139 5.7287 5.7287 5.7287 5.7287 k = 0.4767 0.2752 0.3082 ( 12996 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5778 -9.5778 -9.5778 -9.5778 -4.6721 -4.6721 -4.6720 -4.6720 -3.8664 -3.8664 -3.8663 -3.8663 -3.5297 -3.5297 -3.5297 -3.5297 4.8116 4.8116 4.8116 4.8116 5.7266 5.7266 5.7266 5.7266 k = 0.4884 0.2820 0.3082 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5761 -9.5761 -9.5761 -9.5761 -4.6756 -4.6756 -4.6756 -4.6756 -3.8667 -3.8667 -3.8666 -3.8666 -3.5308 -3.5308 -3.5308 -3.5308 4.8103 4.8103 4.8103 4.8103 5.7253 5.7253 5.7253 5.7253 k = 0.5000 0.2887 0.3082 ( 12972 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5756 -9.5756 -9.5756 -9.5756 -4.6768 -4.6768 -4.6768 -4.6768 -3.8667 -3.8667 -3.8667 -3.8667 -3.5312 -3.5312 -3.5312 -3.5312 4.8098 4.8098 4.8098 4.8098 5.7248 5.7248 5.7248 5.7248 k = 0.5000 0.2887 0.3082 ( 12972 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5756 -9.5756 -9.5756 -9.5756 -4.6768 -4.6768 -4.6768 -4.6768 -3.8667 -3.8667 -3.8667 -3.8667 -3.5312 -3.5312 -3.5312 -3.5312 4.8098 4.8098 4.8098 4.8098 5.7248 5.7248 5.7248 5.7248 k = 0.4933 0.3002 0.3082 ( 12978 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5754 -9.5754 -9.5754 -9.5754 -4.6763 -4.6763 -4.6763 -4.6763 -3.8683 -3.8683 -3.8682 -3.8682 -3.5310 -3.5310 -3.5309 -3.5309 4.8117 4.8117 4.8117 4.8117 5.7269 5.7269 5.7269 5.7269 k = 0.4867 0.3118 0.3082 ( 12974 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5749 -9.5749 -9.5749 -9.5749 -4.6749 -4.6749 -4.6749 -4.6749 -3.8727 -3.8727 -3.8725 -3.8725 -3.5304 -3.5304 -3.5302 -3.5302 4.8173 4.8173 4.8173 4.8173 5.7329 5.7329 5.7329 5.7329 k = 0.4800 0.3233 0.3082 ( 12982 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5740 -9.5740 -9.5740 -9.5740 -4.6725 -4.6725 -4.6724 -4.6724 -3.8800 -3.8800 -3.8798 -3.8798 -3.5294 -3.5294 -3.5291 -3.5291 4.8265 4.8265 4.8266 4.8266 5.7430 5.7430 5.7430 5.7430 k = 0.4733 0.3349 0.3082 ( 12970 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5728 -9.5728 -9.5728 -9.5728 -4.6691 -4.6691 -4.6691 -4.6691 -3.8900 -3.8900 -3.8897 -3.8897 -3.5281 -3.5281 -3.5277 -3.5277 4.8393 4.8393 4.8393 4.8393 5.7570 5.7570 5.7570 5.7570 k = 0.4667 0.3464 0.3082 ( 12986 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5713 -9.5713 -9.5713 -9.5713 -4.6648 -4.6648 -4.6647 -4.6647 -3.9026 -3.9026 -3.9023 -3.9023 -3.5265 -3.5265 -3.5260 -3.5260 4.8554 4.8554 4.8555 4.8555 5.7747 5.7747 5.7747 5.7747 k = 0.4600 0.3580 0.3082 ( 12998 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5695 -9.5695 -9.5695 -9.5695 -4.6595 -4.6595 -4.6594 -4.6594 -3.9176 -3.9176 -3.9172 -3.9172 -3.5247 -3.5247 -3.5242 -3.5242 4.8748 4.8748 4.8749 4.8749 5.7960 5.7960 5.7961 5.7961 k = 0.4533 0.3695 0.3082 ( 13002 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5674 -9.5674 -9.5674 -9.5674 -4.6534 -4.6534 -4.6532 -4.6532 -3.9348 -3.9348 -3.9344 -3.9344 -3.5228 -3.5228 -3.5222 -3.5222 4.8972 4.8972 4.8973 4.8973 5.8207 5.8207 5.8207 5.8207 k = 0.4467 0.3811 0.3082 ( 12986 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5651 -9.5651 -9.5651 -9.5651 -4.6463 -4.6463 -4.6461 -4.6461 -3.9539 -3.9539 -3.9535 -3.9535 -3.5208 -3.5208 -3.5201 -3.5201 4.9224 4.9224 4.9225 4.9225 5.8482 5.8482 5.8482 5.8482 k = 0.4400 0.3926 0.3082 ( 12994 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5625 -9.5625 -9.5625 -9.5625 -4.6383 -4.6383 -4.6381 -4.6381 -3.9749 -3.9749 -3.9744 -3.9744 -3.5188 -3.5188 -3.5181 -3.5181 4.9501 4.9501 4.9503 4.9503 5.8782 5.8782 5.8782 5.8782 k = 0.4333 0.4041 0.3082 ( 13006 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5598 -9.5598 -9.5598 -9.5598 -4.6294 -4.6294 -4.6292 -4.6292 -3.9973 -3.9973 -3.9969 -3.9969 -3.5169 -3.5169 -3.5161 -3.5161 4.9802 4.9802 4.9804 4.9804 5.9099 5.9099 5.9099 5.9099 k = 0.4267 0.4157 0.3082 ( 13022 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5569 -9.5569 -9.5569 -9.5569 -4.6197 -4.6197 -4.6195 -4.6195 -4.0211 -4.0211 -4.0206 -4.0206 -3.5150 -3.5150 -3.5142 -3.5142 5.0124 5.0124 5.0126 5.0126 5.9424 5.9424 5.9425 5.9425 k = 0.4200 0.4272 0.3082 ( 13020 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5538 -9.5538 -9.5538 -9.5538 -4.6092 -4.6092 -4.6090 -4.6090 -4.0459 -4.0459 -4.0455 -4.0455 -3.5132 -3.5132 -3.5124 -3.5124 5.0465 5.0465 5.0467 5.0467 5.9746 5.9746 5.9747 5.9747 k = 0.4133 0.4388 0.3082 ( 13020 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5507 -9.5507 -9.5507 -9.5507 -4.5979 -4.5979 -4.5976 -4.5976 -4.0715 -4.0715 -4.0711 -4.0711 -3.5116 -3.5116 -3.5108 -3.5108 5.0823 5.0823 5.0825 5.0825 6.0047 6.0047 6.0048 6.0048 k = 0.4067 0.4503 0.3082 ( 13028 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5476 -9.5476 -9.5476 -9.5476 -4.5858 -4.5858 -4.5856 -4.5856 -4.0978 -4.0978 -4.0974 -4.0974 -3.5101 -3.5101 -3.5092 -3.5092 5.1196 5.1196 5.1198 5.1198 6.0301 6.0301 6.0302 6.0302 k = 0.4000 0.4619 0.3082 ( 13016 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5444 -9.5444 -9.5444 -9.5444 -4.5731 -4.5731 -4.5728 -4.5728 -4.1243 -4.1243 -4.1240 -4.1240 -3.5087 -3.5087 -3.5078 -3.5078 5.1582 5.1582 5.1584 5.1584 6.0469 6.0469 6.0471 6.0471 k = 0.3933 0.4734 0.3082 ( 13020 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5413 -9.5413 -9.5413 -9.5413 -4.5598 -4.5598 -4.5594 -4.5594 -4.1510 -4.1510 -4.1507 -4.1507 -3.5074 -3.5074 -3.5066 -3.5066 5.1980 5.1980 5.1981 5.1981 6.0504 6.0504 6.0506 6.0506 k = 0.3867 0.4850 0.3082 ( 13032 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5384 -9.5384 -9.5384 -9.5384 -4.5459 -4.5459 -4.5455 -4.5455 -4.1775 -4.1775 -4.1772 -4.1772 -3.5064 -3.5064 -3.5055 -3.5055 5.2387 5.2387 5.2388 5.2388 6.0370 6.0370 6.0373 6.0373 k = 0.3800 0.4965 0.3082 ( 13036 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5355 -9.5355 -9.5355 -9.5355 -4.5317 -4.5317 -4.5312 -4.5312 -4.2034 -4.2034 -4.2032 -4.2032 -3.5055 -3.5055 -3.5046 -3.5046 5.2800 5.2800 5.2802 5.2802 6.0082 6.0082 6.0085 6.0085 k = 0.3733 0.5081 0.3082 ( 13040 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5329 -9.5329 -9.5329 -9.5329 -4.5172 -4.5172 -4.5167 -4.5167 -4.2285 -4.2285 -4.2283 -4.2283 -3.5047 -3.5047 -3.5038 -3.5038 5.3218 5.3218 5.3219 5.3219 5.9690 5.9690 5.9694 5.9694 k = 0.3667 0.5196 0.3082 ( 13036 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5306 -9.5306 -9.5306 -9.5306 -4.5027 -4.5027 -4.5021 -4.5021 -4.2524 -4.2524 -4.2523 -4.2523 -3.5041 -3.5041 -3.5032 -3.5032 5.3634 5.3634 5.3636 5.3636 5.9248 5.9248 5.9252 5.9252 k = 0.3600 0.5312 0.3082 ( 13042 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5285 -9.5285 -9.5285 -9.5285 -4.4886 -4.4886 -4.4879 -4.4879 -4.2744 -4.2744 -4.2743 -4.2743 -3.5036 -3.5036 -3.5027 -3.5027 5.4043 5.4043 5.4044 5.4044 5.8794 5.8794 5.8798 5.8798 k = 0.3533 0.5427 0.3082 ( 13046 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5269 -9.5269 -9.5269 -9.5269 -4.4755 -4.4755 -4.4748 -4.4748 -4.2939 -4.2939 -4.2938 -4.2938 -3.5032 -3.5032 -3.5024 -3.5024 5.4429 5.4429 5.4430 5.4430 5.8359 5.8359 5.8364 5.8364 k = 0.3467 0.5543 0.3082 ( 13050 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5256 -9.5256 -9.5256 -9.5256 -4.4645 -4.4645 -4.4637 -4.4637 -4.3098 -4.3098 -4.3095 -4.3095 -3.5030 -3.5030 -3.5022 -3.5022 5.4768 5.4768 5.4768 5.4768 5.7980 5.7980 5.7984 5.7984 k = 0.3400 0.5658 0.3082 ( 13058 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5248 -9.5248 -9.5248 -9.5248 -4.4570 -4.4570 -4.4560 -4.4560 -4.3203 -4.3203 -4.3200 -4.3200 -3.5029 -3.5029 -3.5020 -3.5020 5.5015 5.5015 5.5015 5.5015 5.7706 5.7706 5.7711 5.7711 k = 0.3333 0.5774 0.3082 ( 13074 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5246 -9.5246 -9.5246 -9.5246 -4.4543 -4.4543 -4.4533 -4.4533 -4.3240 -4.3240 -4.3237 -4.3237 -3.5028 -3.5028 -3.5020 -3.5020 5.5108 5.5108 5.5108 5.5108 5.7604 5.7604 5.7609 5.7609 k = 0.3333 0.5774 0.3082 ( 13074 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5246 -9.5246 -9.5246 -9.5246 -4.4543 -4.4543 -4.4533 -4.4533 -4.3240 -4.3240 -4.3237 -4.3237 -3.5028 -3.5028 -3.5020 -3.5020 5.5108 5.5108 5.5108 5.5108 5.7604 5.7604 5.7609 5.7609 k = 0.3267 0.5658 0.3082 ( 13054 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5249 -9.5249 -9.5249 -9.5249 -4.4568 -4.4568 -4.4559 -4.4559 -4.3205 -4.3205 -4.3202 -4.3202 -3.5029 -3.5029 -3.5020 -3.5020 5.5017 5.5017 5.5018 5.5018 5.7704 5.7704 5.7709 5.7709 k = 0.3200 0.5543 0.3082 ( 13046 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5257 -9.5257 -9.5257 -9.5257 -4.4633 -4.4633 -4.4624 -4.4624 -4.3108 -4.3108 -4.3106 -4.3106 -3.5029 -3.5029 -3.5021 -3.5021 5.4783 5.4783 5.4784 5.4784 5.7966 5.7966 5.7971 5.7971 k = 0.3133 0.5427 0.3082 ( 13034 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5273 -9.5273 -9.5273 -9.5273 -4.4718 -4.4718 -4.4711 -4.4711 -4.2969 -4.2969 -4.2967 -4.2967 -3.5030 -3.5030 -3.5022 -3.5022 5.4472 5.4472 5.4473 5.4473 5.8323 5.8323 5.8327 5.8327 k = 0.3067 0.5312 0.3082 ( 13034 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5294 -9.5294 -9.5294 -9.5294 -4.4810 -4.4810 -4.4803 -4.4803 -4.2802 -4.2802 -4.2801 -4.2801 -3.5031 -3.5031 -3.5023 -3.5023 5.4128 5.4128 5.4129 5.4129 5.8727 5.8727 5.8731 5.8731 k = 0.3000 0.5196 0.3082 ( 13038 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5323 -9.5323 -9.5323 -9.5323 -4.4897 -4.4897 -4.4891 -4.4891 -4.2618 -4.2618 -4.2616 -4.2616 -3.5032 -3.5032 -3.5023 -3.5023 5.3775 5.3775 5.3776 5.3776 5.9149 5.9149 5.9153 5.9153 k = 0.2933 0.5081 0.3082 ( 13030 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5359 -9.5359 -9.5359 -9.5359 -4.4974 -4.4974 -4.4969 -4.4969 -4.2421 -4.2421 -4.2419 -4.2419 -3.5032 -3.5032 -3.5023 -3.5023 5.3427 5.3427 5.3428 5.3428 5.9571 5.9571 5.9574 5.9574 k = 0.2867 0.4965 0.3082 ( 13024 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5402 -9.5402 -9.5402 -9.5402 -4.5037 -4.5037 -4.5032 -4.5032 -4.2217 -4.2217 -4.2214 -4.2214 -3.5030 -3.5030 -3.5022 -3.5022 5.3090 5.3090 5.3091 5.3091 5.9974 5.9974 5.9978 5.9978 k = 0.2800 0.4850 0.3082 ( 13028 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5453 -9.5453 -9.5453 -9.5453 -4.5085 -4.5085 -4.5080 -4.5080 -4.2006 -4.2006 -4.2002 -4.2002 -3.5027 -3.5027 -3.5018 -3.5018 5.2768 5.2768 5.2770 5.2770 6.0344 6.0344 6.0347 6.0347 k = 0.2733 0.4734 0.3082 ( 13028 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5511 -9.5511 -9.5511 -9.5511 -4.5114 -4.5114 -4.5110 -4.5110 -4.1790 -4.1790 -4.1787 -4.1787 -3.5022 -3.5022 -3.5013 -3.5013 5.2465 5.2465 5.2466 5.2466 6.0662 6.0662 6.0665 6.0665 k = 0.2667 0.4619 0.3082 ( 13028 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5577 -9.5577 -9.5577 -9.5577 -4.5126 -4.5126 -4.5122 -4.5122 -4.1572 -4.1572 -4.1568 -4.1568 -3.5014 -3.5014 -3.5005 -3.5005 5.2180 5.2180 5.2182 5.2182 6.0913 6.0913 6.0915 6.0915 k = 0.2600 0.4503 0.3082 ( 13034 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5649 -9.5649 -9.5649 -9.5649 -4.5120 -4.5120 -4.5115 -4.5115 -4.1351 -4.1351 -4.1347 -4.1347 -3.5002 -3.5002 -3.4994 -3.4994 5.1915 5.1915 5.1917 5.1917 6.1090 6.1090 6.1092 6.1092 k = 0.2533 0.4388 0.3082 ( 13038 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5729 -9.5729 -9.5729 -9.5729 -4.5095 -4.5095 -4.5091 -4.5091 -4.1129 -4.1129 -4.1124 -4.1124 -3.4987 -3.4987 -3.4979 -3.4979 5.1670 5.1670 5.1672 5.1672 6.1196 6.1196 6.1198 6.1198 k = 0.2467 0.4272 0.3082 ( 13044 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5816 -9.5816 -9.5816 -9.5816 -4.5054 -4.5054 -4.5050 -4.5050 -4.0906 -4.0906 -4.0901 -4.0901 -3.4968 -3.4968 -3.4959 -3.4959 5.1445 5.1445 5.1447 5.1447 6.1244 6.1244 6.1246 6.1246 k = 0.2400 0.4157 0.3082 ( 13036 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5910 -9.5910 -9.5910 -9.5910 -4.4996 -4.4996 -4.4991 -4.4991 -4.0682 -4.0682 -4.0676 -4.0676 -3.4944 -3.4944 -3.4935 -3.4935 5.1240 5.1240 5.1241 5.1241 6.1251 6.1251 6.1252 6.1252 k = 0.2333 0.4041 0.3082 ( 13032 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6010 -9.6010 -9.6010 -9.6010 -4.4922 -4.4922 -4.4918 -4.4918 -4.0457 -4.0457 -4.0451 -4.0451 -3.4914 -3.4914 -3.4905 -3.4905 5.1052 5.1052 5.1054 5.1054 6.1228 6.1228 6.1229 6.1229 k = 0.2267 0.3926 0.3082 ( 13040 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6116 -9.6116 -9.6116 -9.6116 -4.4835 -4.4835 -4.4830 -4.4830 -4.0232 -4.0232 -4.0225 -4.0225 -3.4878 -3.4878 -3.4869 -3.4869 5.0883 5.0883 5.0884 5.0884 6.1188 6.1188 6.1189 6.1189 k = 0.2200 0.3811 0.3082 ( 13036 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6227 -9.6227 -9.6227 -9.6227 -4.4735 -4.4735 -4.4730 -4.4730 -4.0005 -4.0005 -3.9998 -3.9998 -3.4835 -3.4835 -3.4826 -3.4826 5.0730 5.0730 5.0731 5.0731 6.1138 6.1138 6.1139 6.1139 k = 0.2133 0.3695 0.3082 ( 13028 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6344 -9.6344 -9.6344 -9.6344 -4.4625 -4.4625 -4.4620 -4.4620 -3.9777 -3.9777 -3.9769 -3.9769 -3.4786 -3.4786 -3.4777 -3.4777 5.0592 5.0592 5.0593 5.0593 6.1081 6.1081 6.1082 6.1082 k = 0.2067 0.3580 0.3082 ( 13028 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6465 -9.6465 -9.6465 -9.6465 -4.4506 -4.4506 -4.4501 -4.4501 -3.9547 -3.9547 -3.9539 -3.9539 -3.4729 -3.4729 -3.4721 -3.4721 5.0467 5.0467 5.0469 5.0469 6.1021 6.1021 6.1023 6.1023 k = 0.2000 0.3464 0.3082 ( 13028 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6590 -9.6590 -9.6590 -9.6590 -4.4381 -4.4381 -4.4376 -4.4376 -3.9313 -3.9313 -3.9305 -3.9305 -3.4666 -3.4666 -3.4657 -3.4657 5.0354 5.0354 5.0356 5.0356 6.0961 6.0961 6.0963 6.0963 k = 0.1933 0.3349 0.3082 ( 13014 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6719 -9.6719 -9.6719 -9.6719 -4.4252 -4.4252 -4.4248 -4.4248 -3.9076 -3.9076 -3.9068 -3.9068 -3.4595 -3.4595 -3.4586 -3.4586 5.0252 5.0252 5.0253 5.0253 6.0902 6.0902 6.0903 6.0903 k = 0.1867 0.3233 0.3082 ( 13006 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6850 -9.6850 -9.6850 -9.6850 -4.4122 -4.4122 -4.4117 -4.4117 -3.8835 -3.8835 -3.8826 -3.8826 -3.4517 -3.4517 -3.4508 -3.4508 5.0157 5.0157 5.0158 5.0158 6.0844 6.0844 6.0845 6.0845 k = 0.1800 0.3118 0.3082 ( 13004 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6984 -9.6984 -9.6984 -9.6984 -4.3992 -4.3992 -4.3987 -4.3987 -3.8587 -3.8587 -3.8578 -3.8578 -3.4432 -3.4432 -3.4424 -3.4424 5.0068 5.0068 5.0069 5.0069 6.0788 6.0788 6.0789 6.0789 k = 0.1733 0.3002 0.3082 ( 13000 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.7119 -9.7119 -9.7119 -9.7119 -4.3866 -4.3866 -4.3861 -4.3861 -3.8333 -3.8333 -3.8324 -3.8324 -3.4341 -3.4341 -3.4333 -3.4333 4.9982 4.9982 4.9984 4.9984 6.0734 6.0734 6.0736 6.0736 k = 0.1667 0.2887 0.3082 ( 13004 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7255 -9.7255 -9.7255 -9.7255 -4.3744 -4.3744 -4.3739 -4.3739 -3.8071 -3.8071 -3.8062 -3.8062 -3.4244 -3.4244 -3.4236 -3.4236 4.9898 4.9898 4.9899 4.9899 6.0683 6.0683 6.0684 6.0684 k = 0.1600 0.2771 0.3082 ( 12996 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7392 -9.7392 -9.7392 -9.7392 -4.3628 -4.3628 -4.3623 -4.3623 -3.7800 -3.7800 -3.7792 -3.7792 -3.4142 -3.4142 -3.4135 -3.4135 4.9813 4.9813 4.9814 4.9814 6.0635 6.0635 6.0636 6.0636 k = 0.1533 0.2656 0.3082 ( 12996 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7528 -9.7528 -9.7528 -9.7528 -4.3520 -4.3520 -4.3515 -4.3515 -3.7522 -3.7522 -3.7513 -3.7513 -3.4036 -3.4036 -3.4029 -3.4029 4.9725 4.9725 4.9726 4.9726 6.0590 6.0590 6.0592 6.0592 k = 0.1467 0.2540 0.3082 ( 12972 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7663 -9.7663 -9.7663 -9.7663 -4.3421 -4.3421 -4.3417 -4.3417 -3.7235 -3.7235 -3.7226 -3.7226 -3.3927 -3.3927 -3.3920 -3.3920 4.9631 4.9631 4.9632 4.9632 6.0550 6.0550 6.0551 6.0551 k = 0.1400 0.2425 0.3082 ( 12970 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7797 -9.7797 -9.7797 -9.7797 -4.3332 -4.3332 -4.3327 -4.3327 -3.6940 -3.6940 -3.6932 -3.6932 -3.3815 -3.3815 -3.3808 -3.3808 4.9531 4.9531 4.9532 4.9532 6.0516 6.0516 6.0517 6.0517 k = 0.1333 0.2309 0.3082 ( 12982 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.7929 -9.7929 -9.7929 -9.7929 -4.3253 -4.3253 -4.3248 -4.3248 -3.6639 -3.6639 -3.6631 -3.6631 -3.3702 -3.3702 -3.3695 -3.3695 4.9422 4.9422 4.9423 4.9423 6.0489 6.0489 6.0490 6.0490 k = 0.1267 0.2194 0.3082 ( 12998 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8059 -9.8059 -9.8059 -9.8059 -4.3183 -4.3183 -4.3179 -4.3179 -3.6332 -3.6332 -3.6324 -3.6324 -3.3588 -3.3588 -3.3581 -3.3581 4.9304 4.9304 4.9305 4.9305 6.0470 6.0470 6.0472 6.0472 k = 0.1200 0.2078 0.3082 ( 13006 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8185 -9.8185 -9.8185 -9.8185 -4.3123 -4.3123 -4.3119 -4.3119 -3.6021 -3.6021 -3.6013 -3.6013 -3.3474 -3.3474 -3.3468 -3.3468 4.9176 4.9176 4.9177 4.9177 6.0462 6.0462 6.0463 6.0463 k = 0.1133 0.1963 0.3082 ( 13002 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8307 -9.8307 -9.8307 -9.8307 -4.3072 -4.3072 -4.3068 -4.3068 -3.5707 -3.5707 -3.5700 -3.5700 -3.3361 -3.3361 -3.3355 -3.3355 4.9038 4.9038 4.9039 4.9039 6.0464 6.0464 6.0466 6.0466 k = 0.1067 0.1848 0.3082 ( 13006 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8425 -9.8425 -9.8425 -9.8425 -4.3029 -4.3029 -4.3025 -4.3025 -3.5394 -3.5394 -3.5387 -3.5387 -3.3251 -3.3251 -3.3245 -3.3245 4.8890 4.8890 4.8891 4.8891 6.0478 6.0478 6.0480 6.0480 k = 0.1000 0.1732 0.3082 ( 13002 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8539 -9.8539 -9.8539 -9.8539 -4.2994 -4.2994 -4.2991 -4.2991 -3.5082 -3.5082 -3.5076 -3.5076 -3.3143 -3.3143 -3.3138 -3.3138 4.8733 4.8733 4.8734 4.8734 6.0504 6.0504 6.0505 6.0505 k = 0.0933 0.1617 0.3082 ( 13002 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8647 -9.8647 -9.8647 -9.8647 -4.2966 -4.2966 -4.2963 -4.2963 -3.4775 -3.4775 -3.4769 -3.4769 -3.3039 -3.3039 -3.3034 -3.3034 4.8569 4.8569 4.8570 4.8570 6.0540 6.0540 6.0541 6.0541 k = 0.0867 0.1501 0.3082 ( 13000 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8750 -9.8750 -9.8750 -9.8750 -4.2944 -4.2944 -4.2941 -4.2941 -3.4476 -3.4476 -3.4470 -3.4470 -3.2939 -3.2939 -3.2935 -3.2935 4.8399 4.8399 4.8400 4.8400 6.0586 6.0586 6.0588 6.0588 k = 0.0800 0.1386 0.3082 ( 13008 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8847 -9.8847 -9.8847 -9.8847 -4.2927 -4.2927 -4.2925 -4.2925 -3.4186 -3.4186 -3.4180 -3.4180 -3.2844 -3.2844 -3.2840 -3.2840 4.8226 4.8226 4.8227 4.8227 6.0641 6.0641 6.0642 6.0642 k = 0.0733 0.1270 0.3082 ( 12992 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.8937 -9.8937 -9.8937 -9.8937 -4.2915 -4.2915 -4.2913 -4.2913 -3.3908 -3.3908 -3.3903 -3.3903 -3.2755 -3.2755 -3.2751 -3.2751 4.8052 4.8052 4.8052 4.8052 6.0701 6.0701 6.0702 6.0702 k = 0.0667 0.1155 0.3082 ( 12994 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9021 -9.9021 -9.9021 -9.9021 -4.2906 -4.2906 -4.2904 -4.2904 -3.3644 -3.3644 -3.3640 -3.3640 -3.2671 -3.2671 -3.2668 -3.2668 4.7880 4.7880 4.7880 4.7880 6.0764 6.0764 6.0765 6.0765 k = 0.0600 0.1039 0.3082 ( 12994 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9097 -9.9097 -9.9097 -9.9097 -4.2901 -4.2901 -4.2899 -4.2899 -3.3397 -3.3397 -3.3393 -3.3393 -3.2594 -3.2594 -3.2591 -3.2591 4.7712 4.7712 4.7712 4.7712 6.0829 6.0829 6.0830 6.0830 k = 0.0533 0.0924 0.3082 ( 12990 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9167 -9.9167 -9.9167 -9.9167 -4.2897 -4.2897 -4.2896 -4.2896 -3.3170 -3.3170 -3.3166 -3.3166 -3.2525 -3.2525 -3.2522 -3.2522 4.7552 4.7552 4.7552 4.7552 6.0892 6.0892 6.0893 6.0893 k = 0.0467 0.0808 0.3082 ( 12986 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9228 -9.9228 -9.9228 -9.9228 -4.2896 -4.2896 -4.2894 -4.2894 -3.2964 -3.2964 -3.2960 -3.2960 -3.2462 -3.2462 -3.2460 -3.2460 4.7403 4.7403 4.7403 4.7403 6.0951 6.0951 6.0952 6.0952 k = 0.0400 0.0693 0.3082 ( 12978 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9282 -9.9282 -9.9282 -9.9282 -4.2895 -4.2895 -4.2894 -4.2894 -3.2781 -3.2781 -3.2778 -3.2778 -3.2407 -3.2407 -3.2405 -3.2405 4.7267 4.7267 4.7267 4.7267 6.1004 6.1004 6.1005 6.1005 k = 0.0333 0.0577 0.3082 ( 12972 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9328 -9.9328 -9.9328 -9.9328 -4.2896 -4.2896 -4.2895 -4.2895 -3.2623 -3.2623 -3.2620 -3.2620 -3.2360 -3.2360 -3.2359 -3.2359 4.7146 4.7146 4.7147 4.7147 6.1049 6.1049 6.1050 6.1050 k = 0.0267 0.0462 0.3082 ( 12976 PWs) bands (ev): -46.8930 -46.8930 -46.8929 -46.8929 -9.9366 -9.9366 -9.9366 -9.9366 -4.2896 -4.2896 -4.2896 -4.2896 -3.2491 -3.2491 -3.2489 -3.2489 -3.2321 -3.2321 -3.2320 -3.2320 4.7045 4.7045 4.7045 4.7045 6.1086 6.1086 6.1087 6.1087 k = 0.0200 0.0346 0.3082 ( 12960 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9396 -9.9396 -9.9396 -9.9396 -4.2897 -4.2897 -4.2897 -4.2897 -3.2388 -3.2388 -3.2386 -3.2386 -3.2291 -3.2291 -3.2290 -3.2290 4.6963 4.6963 4.6963 4.6963 6.1113 6.1113 6.1114 6.1114 k = 0.0133 0.0231 0.3082 ( 12964 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9417 -9.9417 -9.9417 -9.9417 -4.2898 -4.2898 -4.2898 -4.2898 -3.2313 -3.2313 -3.2313 -3.2313 -3.2268 -3.2268 -3.2268 -3.2268 4.6904 4.6904 4.6904 4.6904 6.1132 6.1132 6.1133 6.1133 k = 0.0067 0.0115 0.3082 ( 12962 PWs) bands (ev): -46.8929 -46.8929 -46.8929 -46.8929 -9.9430 -9.9430 -9.9430 -9.9430 -4.2899 -4.2899 -4.2898 -4.2898 -3.2270 -3.2270 -3.2270 -3.2270 -3.2253 -3.2253 -3.2253 -3.2253 4.6868 4.6868 4.6868 4.6868 6.1143 6.1143 6.1143 6.1143 k = 0.0000 0.0000 0.3082 ( 12978 PWs) bands (ev): -46.8930 -46.8930 -46.8930 -46.8930 -9.9434 -9.9434 -9.9434 -9.9434 -4.2899 -4.2899 -4.2899 -4.2899 -3.2258 -3.2258 -3.2258 -3.2258 -3.2245 -3.2245 -3.2245 -3.2245 4.6856 4.6856 4.6856 4.6856 6.1147 6.1147 6.1147 6.1147 k = 0.5000 0.2887 0.3082 ( 12972 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5756 -9.5756 -9.5756 -9.5756 -4.6768 -4.6768 -4.6768 -4.6768 -3.8667 -3.8667 -3.8667 -3.8667 -3.5312 -3.5312 -3.5312 -3.5312 4.8098 4.8098 4.8098 4.8098 5.7248 5.7248 5.7248 5.7248 k = 0.5000 0.2887 0.2948 ( 12970 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5812 -9.5812 -9.5699 -9.5699 -4.6867 -4.6867 -4.6658 -4.6658 -3.8833 -3.8833 -3.8515 -3.8515 -3.5419 -3.5419 -3.5204 -3.5204 4.7680 4.7680 4.8546 4.8546 5.6965 5.6965 5.7503 5.7503 k = 0.5000 0.2887 0.2814 ( 12978 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5868 -9.5868 -9.5643 -9.5643 -4.6954 -4.6954 -4.6538 -4.6538 -3.9012 -3.9012 -3.8376 -3.8376 -3.5526 -3.5526 -3.5096 -3.5096 4.7294 4.7294 4.9020 4.9020 5.6665 5.6665 5.7716 5.7716 k = 0.5000 0.2887 0.2680 ( 12986 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5924 -9.5924 -9.5587 -9.5587 -4.7029 -4.7029 -4.6408 -4.6408 -3.9202 -3.9202 -3.8252 -3.8252 -3.5630 -3.5630 -3.4989 -3.4989 4.6942 4.6942 4.9514 4.9514 5.6360 5.6360 5.7877 5.7877 k = 0.5000 0.2887 0.2546 ( 12998 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5978 -9.5978 -9.5532 -9.5532 -4.7092 -4.7092 -4.6269 -4.6269 -3.9403 -3.9403 -3.8143 -3.8143 -3.5733 -3.5733 -3.4883 -3.4883 4.6625 4.6625 5.0021 5.0021 5.6064 5.6064 5.7974 5.7974 k = 0.5000 0.2887 0.2412 ( 12992 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6032 -9.6032 -9.5478 -9.5478 -4.7142 -4.7142 -4.6121 -4.6121 -3.9613 -3.9613 -3.8050 -3.8050 -3.5834 -3.5834 -3.4778 -3.4778 4.6345 4.6345 5.0532 5.0532 5.5790 5.5790 5.8000 5.8000 k = 0.5000 0.2887 0.2278 ( 13012 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6084 -9.6084 -9.5425 -9.5425 -4.7180 -4.7180 -4.5966 -4.5966 -3.9830 -3.9830 -3.7972 -3.7972 -3.5932 -3.5932 -3.4675 -3.4675 4.6103 4.6103 5.1030 5.1030 5.5556 5.5556 5.7952 5.7952 k = 0.5000 0.2887 0.2144 ( 13000 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6135 -9.6135 -9.5373 -9.5373 -4.7205 -4.7205 -4.5805 -4.5805 -4.0055 -4.0055 -3.7909 -3.7909 -3.6026 -3.6026 -3.4575 -3.4575 4.5898 4.5898 5.1491 5.1491 5.5389 5.5389 5.7831 5.7831 k = 0.5000 0.2887 0.2010 ( 13008 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6184 -9.6184 -9.5324 -9.5324 -4.7218 -4.7218 -4.5639 -4.5639 -4.0284 -4.0284 -3.7862 -3.7862 -3.6117 -3.6117 -3.4478 -3.4478 4.5731 4.5731 5.1878 5.1878 5.5325 5.5325 5.7642 5.7642 k = 0.5000 0.2887 0.1876 ( 13002 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6231 -9.6231 -9.5276 -9.5276 -4.7219 -4.7219 -4.5470 -4.5470 -4.0516 -4.0516 -3.7829 -3.7829 -3.6204 -3.6204 -3.4385 -3.4385 4.5600 4.5600 5.2151 5.2151 5.5404 5.5404 5.7392 5.7392 k = 0.5000 0.2887 0.1742 ( 13000 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6275 -9.6275 -9.5230 -9.5230 -4.7209 -4.7209 -4.5298 -4.5298 -4.0750 -4.0750 -3.7809 -3.7809 -3.6286 -3.6286 -3.4295 -3.4295 4.5505 4.5505 5.2287 5.2287 5.5646 5.5646 5.7091 5.7091 k = 0.5000 0.2887 0.1608 ( 13010 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6317 -9.6317 -9.5187 -9.5187 -4.7188 -4.7188 -4.5125 -4.5125 -4.0984 -4.0984 -3.7803 -3.7803 -3.6364 -3.6364 -3.4211 -3.4211 4.5445 4.5445 5.2300 5.2300 5.6034 5.6034 5.6751 5.6751 k = 0.5000 0.2887 0.1474 ( 13010 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6357 -9.6357 -9.5147 -9.5147 -4.7156 -4.7156 -4.4954 -4.4954 -4.1215 -4.1215 -3.7808 -3.7808 -3.6437 -3.6437 -3.4131 -3.4131 4.5416 4.5416 5.2231 5.2231 5.6381 5.6381 5.6525 5.6525 k = 0.5000 0.2887 0.1340 ( 12992 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6393 -9.6393 -9.5109 -9.5109 -4.7116 -4.7116 -4.4786 -4.4786 -4.1442 -4.1442 -3.7823 -3.7823 -3.6504 -3.6504 -3.4056 -3.4056 4.5418 4.5418 5.2116 5.2116 5.5994 5.5994 5.7077 5.7077 k = 0.5000 0.2887 0.1206 ( 13004 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6427 -9.6427 -9.5075 -9.5075 -4.7068 -4.7068 -4.4623 -4.4623 -4.1662 -4.1662 -3.7846 -3.7846 -3.6566 -3.6566 -3.3987 -3.3987 4.5447 4.5447 5.1981 5.1981 5.5598 5.5598 5.7659 5.7659 k = 0.5000 0.2887 0.1072 ( 12974 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6457 -9.6457 -9.5043 -9.5043 -4.7014 -4.7014 -4.4468 -4.4468 -4.1873 -4.1873 -3.7876 -3.7876 -3.6622 -3.6622 -3.3925 -3.3925 4.5498 4.5498 5.1840 5.1840 5.5204 5.5204 5.8248 5.8248 k = 0.5000 0.2887 0.0938 ( 12994 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6485 -9.6485 -9.5015 -9.5015 -4.6956 -4.6956 -4.4322 -4.4322 -4.2071 -4.2071 -3.7911 -3.7911 -3.6672 -3.6672 -3.3869 -3.3869 4.5568 4.5568 5.1705 5.1705 5.4822 5.4822 5.8828 5.8828 k = 0.5000 0.2887 0.0804 ( 12998 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6508 -9.6508 -9.4991 -9.4991 -4.6896 -4.6896 -4.4189 -4.4189 -4.2254 -4.2254 -3.7947 -3.7947 -3.6715 -3.6715 -3.3820 -3.3820 4.5650 4.5650 5.1581 5.1581 5.4461 5.4461 5.9381 5.9381 k = 0.5000 0.2887 0.0670 ( 12996 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.6529 -9.6529 -9.4970 -9.4970 -4.6837 -4.6837 -4.4070 -4.4070 -4.2417 -4.2417 -3.7984 -3.7984 -3.6752 -3.6752 -3.3777 -3.3777 4.5739 4.5739 5.1472 5.1472 5.4132 5.4132 5.9892 5.9892 k = 0.5000 0.2887 0.0536 ( 12986 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6546 -9.6546 -9.4952 -9.4952 -4.6783 -4.6783 -4.3969 -4.3969 -4.2559 -4.2559 -3.8018 -3.8018 -3.6783 -3.6783 -3.3743 -3.3743 4.5827 4.5827 5.1379 5.1379 5.3843 5.3843 6.0345 6.0345 k = 0.5000 0.2887 0.0402 ( 12994 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6559 -9.6559 -9.4939 -9.4939 -4.6736 -4.6736 -4.3887 -4.3887 -4.2674 -4.2674 -3.8047 -3.8047 -3.6807 -3.6807 -3.3715 -3.3715 4.5907 4.5907 5.1306 5.1306 5.3605 5.3605 6.0724 6.0724 k = 0.5000 0.2887 0.0268 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6568 -9.6568 -9.4929 -9.4929 -4.6700 -4.6700 -4.3827 -4.3827 -4.2759 -4.2759 -3.8069 -3.8069 -3.6824 -3.6824 -3.3696 -3.3696 4.5971 4.5971 5.1254 5.1254 5.3428 5.3428 6.1011 6.1011 k = 0.5000 0.2887 0.0134 ( 12976 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6574 -9.6574 -9.4923 -9.4923 -4.6677 -4.6677 -4.3791 -4.3791 -4.2811 -4.2811 -3.8083 -3.8083 -3.6834 -3.6834 -3.3684 -3.3684 4.6012 4.6012 5.1222 5.1222 5.3317 5.3317 6.1190 6.1190 k = 0.5000 0.2887-0.0000 ( 12984 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.6576 -9.6576 -9.4921 -9.4921 -4.6669 -4.6669 -4.3778 -4.3778 -4.2829 -4.2829 -3.8088 -3.8088 -3.6838 -3.6838 -3.3680 -3.3680 4.6026 4.6026 5.1211 5.1211 5.3280 5.3280 6.1252 6.1252 k = 0.3333 0.5774-0.0000 ( 13005 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5259 -9.5259 -9.5259 -9.5259 -4.6906 -4.6906 -4.1874 -4.1874 -4.1651 -4.1643 -4.1643 -4.1638 -3.6995 -3.6981 -3.6978 -3.6978 4.7522 4.7522 5.6476 5.6477 5.6478 5.6478 6.5437 6.5441 k = 0.3333 0.5774 0.0134 ( 13002 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5259 -9.5259 -9.5259 -9.5259 -4.6901 -4.6901 -4.1880 -4.1880 -4.1661 -4.1653 -4.1653 -4.1649 -3.6983 -3.6969 -3.6966 -3.6966 4.7545 4.7545 5.6471 5.6472 5.6473 5.6473 6.5427 6.5431 k = 0.3333 0.5774 0.0268 ( 13020 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5259 -9.5259 -9.5259 -9.5259 -4.6885 -4.6885 -4.1900 -4.1900 -4.1692 -4.1684 -4.1684 -4.1680 -3.6947 -3.6933 -3.6931 -3.6931 4.7615 4.7615 5.6455 5.6456 5.6457 5.6457 6.5397 6.5401 k = 0.3333 0.5774 0.0402 ( 12996 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5259 -9.5259 -9.5259 -9.5259 -4.6859 -4.6859 -4.1933 -4.1933 -4.1742 -4.1733 -4.1733 -4.1730 -3.6889 -3.6875 -3.6873 -3.6873 4.7731 4.7731 5.6428 5.6429 5.6430 5.6430 6.5347 6.5351 k = 0.3333 0.5774 0.0536 ( 12996 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5258 -9.5258 -9.5258 -9.5258 -4.6822 -4.6822 -4.1979 -4.1979 -4.1808 -4.1800 -4.1800 -4.1797 -3.6811 -3.6798 -3.6795 -3.6795 4.7894 4.7894 5.6392 5.6392 5.6393 5.6393 6.5281 6.5284 k = 0.3333 0.5774 0.0670 ( 13014 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5258 -9.5258 -9.5258 -9.5258 -4.6776 -4.6776 -4.2037 -4.2037 -4.1888 -4.1880 -4.1880 -4.1878 -3.6716 -3.6703 -3.6700 -3.6700 4.8101 4.8101 5.6345 5.6346 5.6346 5.6346 6.5197 6.5201 k = 0.3333 0.5774 0.0804 ( 13017 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5257 -9.5257 -9.5257 -9.5257 -4.6719 -4.6719 -4.2108 -4.2108 -4.1980 -4.1972 -4.1972 -4.1970 -3.6607 -3.6595 -3.6592 -3.6592 4.8353 4.8353 5.6289 5.6289 5.6290 5.6290 6.5101 6.5104 k = 0.3333 0.5774 0.0938 ( 13014 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5256 -9.5256 -9.5256 -9.5256 -4.6653 -4.6653 -4.2190 -4.2190 -4.2079 -4.2072 -4.2072 -4.2070 -3.6487 -3.6476 -3.6473 -3.6473 4.8647 4.8647 5.6223 5.6224 5.6225 5.6225 6.4994 6.4997 k = 0.3333 0.5774 0.1072 ( 13026 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5256 -9.5256 -9.5256 -9.5256 -4.6577 -4.6577 -4.2284 -4.2284 -4.2185 -4.2177 -4.2177 -4.2176 -3.6360 -3.6350 -3.6346 -3.6346 4.8984 4.8984 5.6150 5.6151 5.6151 5.6151 6.4879 6.4882 k = 0.3333 0.5774 0.1206 ( 13014 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5255 -9.5255 -9.5255 -9.5255 -4.6491 -4.6491 -4.2388 -4.2388 -4.2293 -4.2286 -4.2286 -4.2285 -3.6228 -3.6219 -3.6215 -3.6215 4.9362 4.9362 5.6070 5.6070 5.6071 5.6071 6.4759 6.4763 k = 0.3333 0.5774 0.1340 ( 13008 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5254 -9.5254 -9.5254 -9.5254 -4.6397 -4.6397 -4.2502 -4.2502 -4.2402 -4.2395 -4.2395 -4.2395 -3.6095 -3.6086 -3.6082 -3.6082 4.9778 4.9778 5.5983 5.5984 5.5984 5.5984 6.4620 6.4620 k = 0.3333 0.5774 0.1474 ( 13023 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5253 -9.5253 -9.5253 -9.5253 -4.6293 -4.6293 -4.2625 -4.2625 -4.2509 -4.2503 -4.2503 -4.2503 -3.5962 -3.5954 -3.5950 -3.5950 5.0231 5.0231 5.5893 5.5893 5.5893 5.5893 6.4275 6.4275 k = 0.3333 0.5774 0.1608 ( 13011 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5252 -9.5252 -9.5252 -9.5252 -4.6181 -4.6181 -4.2757 -4.2757 -4.2613 -4.2608 -4.2607 -4.2607 -3.5832 -3.5825 -3.5820 -3.5820 5.0719 5.0719 5.5799 5.5799 5.5800 5.5800 6.3892 6.3892 k = 0.3333 0.5774 0.1742 ( 13038 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5251 -9.5251 -9.5251 -9.5251 -4.6062 -4.6062 -4.2897 -4.2897 -4.2713 -4.2708 -4.2707 -4.2707 -3.5707 -3.5701 -3.5695 -3.5695 5.1240 5.1240 5.5704 5.5704 5.5705 5.5705 6.3471 6.3471 k = 0.3333 0.5774 0.1876 ( 13056 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5250 -9.5250 -9.5250 -9.5250 -4.5935 -4.5935 -4.3044 -4.3044 -4.2807 -4.2802 -4.2801 -4.2801 -3.5589 -3.5583 -3.5578 -3.5578 5.1791 5.1791 5.5610 5.5610 5.5611 5.5611 6.3013 6.3013 k = 0.3333 0.5774 0.2010 ( 13059 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5249 -9.5249 -9.5249 -9.5249 -4.5800 -4.5800 -4.3196 -4.3196 -4.2893 -4.2889 -4.2888 -4.2888 -3.5479 -3.5474 -3.5468 -3.5468 5.2369 5.2369 5.5519 5.5519 5.5519 5.5519 6.2520 6.2520 k = 0.3333 0.5774 0.2144 ( 13053 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5249 -9.5249 -9.5249 -9.5249 -4.5659 -4.5659 -4.3354 -4.3354 -4.2972 -4.2968 -4.2967 -4.2967 -3.5378 -3.5374 -3.5368 -3.5368 5.2973 5.2973 5.5433 5.5433 5.5433 5.5433 6.1992 6.1992 k = 0.3333 0.5774 0.2278 ( 13041 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5248 -9.5248 -9.5248 -9.5248 -4.5512 -4.5512 -4.3517 -4.3517 -4.3041 -4.3038 -4.3037 -4.3037 -3.5289 -3.5285 -3.5279 -3.5279 5.3598 5.3598 5.5353 5.5353 5.5353 5.5353 6.1434 6.1434 k = 0.3333 0.5774 0.2412 ( 13047 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5247 -9.5247 -9.5247 -9.5247 -4.5360 -4.5360 -4.3683 -4.3683 -4.3101 -4.3099 -4.3097 -4.3097 -3.5211 -3.5208 -3.5201 -3.5201 5.4241 5.4241 5.5282 5.5282 5.5283 5.5283 6.0846 6.0846 k = 0.3333 0.5774 0.2546 ( 13050 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5247 -9.5247 -9.5247 -9.5247 -4.5203 -4.5203 -4.3852 -4.3852 -4.3151 -4.3149 -4.3147 -4.3147 -3.5147 -3.5144 -3.5137 -3.5137 5.4899 5.4899 5.5222 5.5222 5.5222 5.5222 6.0233 6.0233 k = 0.3333 0.5774 0.2680 ( 13041 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5246 -9.5246 -9.5246 -9.5246 -4.5041 -4.5041 -4.4023 -4.4023 -4.3190 -4.3189 -4.3186 -4.3186 -3.5095 -3.5094 -3.5086 -3.5086 5.5173 5.5173 5.5173 5.5173 5.5569 5.5569 5.9599 5.9599 k = 0.3333 0.5774 0.2814 ( 13047 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5246 -9.5246 -9.5246 -9.5246 -4.4876 -4.4876 -4.4194 -4.4194 -4.3218 -4.3217 -4.3214 -4.3214 -3.5058 -3.5057 -3.5049 -3.5049 5.5137 5.5137 5.5138 5.5138 5.6246 5.6246 5.8947 5.8947 k = 0.3333 0.5774 0.2948 ( 13074 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5246 -9.5246 -9.5246 -9.5246 -4.4708 -4.4708 -4.4366 -4.4366 -4.3235 -4.3234 -4.3231 -4.3231 -3.5036 -3.5035 -3.5027 -3.5027 5.5116 5.5116 5.5116 5.5116 5.6926 5.6926 5.8281 5.8281 k = 0.3333 0.5774 0.3082 ( 13074 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.5246 -9.5246 -9.5246 -9.5246 -4.4543 -4.4543 -4.4533 -4.4533 -4.3240 -4.3240 -4.3237 -4.3237 -3.5028 -3.5028 -3.5020 -3.5020 5.5108 5.5108 5.5108 5.5108 5.7604 5.7604 5.7609 5.7609 Writing output data file LiBH4.save init_run : 0.53s CPU 0.35s WALL ( 1 calls) electrons : 280.90s CPU 183.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.11s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 280.89s CPU 183.35s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.59s WALL ( 314 calls) cegterg : 227.01s CPU 151.05s WALL ( 357 calls) Called by sum_band: Called by *egterg: h_psi : 213.52s CPU 130.31s WALL ( 6306 calls) s_psi : 3.60s CPU 2.34s WALL ( 6306 calls) g_psi : 0.56s CPU 0.37s WALL ( 5635 calls) cdiaghg : 30.77s CPU 25.01s WALL ( 5949 calls) cegterg:over : 7.81s CPU 5.95s WALL ( 5635 calls) cegterg:upda : 9.86s CPU 7.73s WALL ( 5635 calls) cegterg:last : 3.80s CPU 2.95s WALL ( 1056 calls) cdiaghg:chol : 2.07s CPU 1.60s WALL ( 5949 calls) cdiaghg:inve : 0.66s CPU 0.53s WALL ( 5949 calls) cdiaghg:para : 1.93s CPU 1.55s WALL ( 11898 calls) Called by h_psi: h_psi:vloc : 203.40s CPU 123.59s WALL ( 6306 calls) h_psi:vnl : 9.57s CPU 6.39s WALL ( 6306 calls) add_vuspsi : 4.24s CPU 2.70s WALL ( 6306 calls) General routines calbec : 5.29s CPU 3.67s WALL ( 6306 calls) fft : 0.07s CPU 0.04s WALL ( 15 calls) fftw : 194.60s CPU 117.83s WALL ( 408988 calls) davcio : 0.27s CPU 1.56s WALL ( 628 calls) Parallel routines fft_scatter : 63.02s CPU 41.47s WALL ( 409003 calls) PWSCF : 4m59.78s CPU 3m34.13s WALL This run was terminated on: 18:21:39 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=