Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BH3.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 41 11 2926 1241 190 Max 74 42 12 2930 1264 196 Sum 2641 1487 431 105397 44939 6977 bravais-lattice index = 14 lattice parameter (alat) = 12.2832 a.u. unit-cell volume = 1065.8560 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.283219 celldm(2)= 0.676923 celldm(3)= 0.960346 celldm(4)= 0.466165 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.676923 0.000000 ) a(3) = ( 0.000000 0.447679 0.849616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.477273 -0.778404 ) b(3) = ( 0.000000 0.000000 1.177002 ) 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 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) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2238396 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4248080 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2238396 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4248080 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 268 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0000000 0.0000000 0.0202931), wk = 0.0037313 k( 3) = ( 0.0000000 0.0000000 0.0405863), wk = 0.0037313 k( 4) = ( 0.0000000 0.0000000 0.0608794), wk = 0.0037313 k( 5) = ( 0.0000000 0.0000000 0.0811726), wk = 0.0037313 k( 6) = ( 0.0000000 0.0000000 0.1014657), wk = 0.0037313 k( 7) = ( 0.0000000 0.0000000 0.1217589), wk = 0.0037313 k( 8) = ( 0.0000000 0.0000000 0.1420520), wk = 0.0037313 k( 9) = ( 0.0000000 0.0000000 0.1623452), wk = 0.0037313 k( 10) = ( 0.0000000 0.0000000 0.1826383), wk = 0.0037313 k( 11) = ( 0.0000000 0.0000000 0.2029315), wk = 0.0037313 k( 12) = ( 0.0000000 0.0000000 0.2232246), wk = 0.0037313 k( 13) = ( 0.0000000 0.0000000 0.2435177), wk = 0.0037313 k( 14) = ( 0.0000000 0.0000000 0.2638109), wk = 0.0037313 k( 15) = ( 0.0000000 0.0000000 0.2841040), wk = 0.0037313 k( 16) = ( 0.0000000 0.0000000 0.3043972), wk = 0.0037313 k( 17) = ( 0.0000000 0.0000000 0.3246903), wk = 0.0037313 k( 18) = ( 0.0000000 0.0000000 0.3449835), wk = 0.0037313 k( 19) = ( 0.0000000 0.0000000 0.3652766), wk = 0.0037313 k( 20) = ( 0.0000000 0.0000000 0.3855698), wk = 0.0037313 k( 21) = ( 0.0000000 0.0000000 0.4058629), wk = 0.0037313 k( 22) = ( 0.0000000 0.0000000 0.4261561), wk = 0.0037313 k( 23) = ( 0.0000000 0.0000000 0.4464492), wk = 0.0037313 k( 24) = ( 0.0000000 0.0000000 0.4667423), wk = 0.0037313 k( 25) = ( 0.0000000 0.0000000 0.4870355), wk = 0.0037313 k( 26) = ( 0.0000000 0.0000000 0.5073286), wk = 0.0037313 k( 27) = ( 0.0000000 0.0000000 0.5276218), wk = 0.0037313 k( 28) = ( 0.0000000 0.0000000 0.5479149), wk = 0.0037313 k( 29) = ( 0.0000000 0.0000000 0.5682081), wk = 0.0037313 k( 30) = ( 0.0000000 0.0000000 0.5885012), wk = 0.0037313 k( 31) = ( 0.0000000 0.0000000 0.5885012), wk = 0.0037313 k( 32) = ( 0.0000000 0.0204394 0.5885012), wk = 0.0037313 k( 33) = ( 0.0000000 0.0408788 0.5885012), wk = 0.0037313 k( 34) = ( 0.0000000 0.0613182 0.5885012), wk = 0.0037313 k( 35) = ( 0.0000000 0.0817576 0.5885012), wk = 0.0037313 k( 36) = ( 0.0000000 0.1021970 0.5885012), wk = 0.0037313 k( 37) = ( 0.0000000 0.1226364 0.5885012), wk = 0.0037313 k( 38) = ( 0.0000000 0.1430759 0.5885012), wk = 0.0037313 k( 39) = ( 0.0000000 0.1635153 0.5885012), wk = 0.0037313 k( 40) = ( 0.0000000 0.1839547 0.5885012), wk = 0.0037313 k( 41) = ( 0.0000000 0.2043941 0.5885012), wk = 0.0037313 k( 42) = ( 0.0000000 0.2248335 0.5885012), wk = 0.0037313 k( 43) = ( 0.0000000 0.2452729 0.5885012), wk = 0.0037313 k( 44) = ( 0.0000000 0.2657123 0.5885012), wk = 0.0037313 k( 45) = ( 0.0000000 0.2861517 0.5885012), wk = 0.0037313 k( 46) = ( 0.0000000 0.3065911 0.5885012), wk = 0.0037313 k( 47) = ( 0.0000000 0.3270305 0.5885012), wk = 0.0037313 k( 48) = ( 0.0000000 0.3474699 0.5885012), wk = 0.0037313 k( 49) = ( 0.0000000 0.3679094 0.5885012), wk = 0.0037313 k( 50) = ( 0.0000000 0.3883487 0.5885012), wk = 0.0037313 k( 51) = ( 0.0000000 0.4087882 0.5885012), wk = 0.0037313 k( 52) = ( 0.0000000 0.4292276 0.5885012), wk = 0.0037313 k( 53) = ( 0.0000000 0.4496670 0.5885012), wk = 0.0037313 k( 54) = ( 0.0000000 0.4701064 0.5885012), wk = 0.0037313 k( 55) = ( 0.0000000 0.4905458 0.5885012), wk = 0.0037313 k( 56) = ( 0.0000000 0.5109852 0.5885012), wk = 0.0037313 k( 57) = ( 0.0000000 0.5314246 0.5885012), wk = 0.0037313 k( 58) = ( 0.0000000 0.5518640 0.5885012), wk = 0.0037313 k( 59) = ( 0.0000000 0.5723034 0.5885012), wk = 0.0037313 k( 60) = ( 0.0000000 0.5927428 0.5885012), wk = 0.0037313 k( 61) = ( 0.0000000 0.6131822 0.5885012), wk = 0.0037313 k( 62) = ( 0.0000000 0.6336217 0.5885012), wk = 0.0037313 k( 63) = ( 0.0000000 0.6336217 0.5885012), wk = 0.0037313 k( 64) = ( 0.0000000 0.6388724 0.5690411), wk = 0.0037313 k( 65) = ( 0.0000000 0.6441231 0.5495810), wk = 0.0037313 k( 66) = ( 0.0000000 0.6493739 0.5301209), wk = 0.0037313 k( 67) = ( 0.0000000 0.6546246 0.5106609), wk = 0.0037313 k( 68) = ( 0.0000000 0.6598753 0.4912008), wk = 0.0037313 k( 69) = ( 0.0000000 0.6651261 0.4717407), wk = 0.0037313 k( 70) = ( 0.0000000 0.6703768 0.4522806), wk = 0.0037313 k( 71) = ( 0.0000000 0.6756275 0.4328205), wk = 0.0037313 k( 72) = ( 0.0000000 0.6808783 0.4133604), wk = 0.0037313 k( 73) = ( 0.0000000 0.6861290 0.3939003), wk = 0.0037313 k( 74) = ( 0.0000000 0.6913797 0.3744402), wk = 0.0037313 k( 75) = ( 0.0000000 0.6966305 0.3549801), wk = 0.0037313 k( 76) = ( 0.0000000 0.7018812 0.3355200), wk = 0.0037313 k( 77) = ( 0.0000000 0.7071320 0.3160599), wk = 0.0037313 k( 78) = ( 0.0000000 0.7123827 0.2965998), wk = 0.0037313 k( 79) = ( 0.0000000 0.7176334 0.2771398), wk = 0.0037313 k( 80) = ( 0.0000000 0.7228842 0.2576797), wk = 0.0037313 k( 81) = ( 0.0000000 0.7281349 0.2382196), wk = 0.0037313 k( 82) = ( 0.0000000 0.7333856 0.2187595), wk = 0.0037313 k( 83) = ( 0.0000000 0.7386364 0.1992994), wk = 0.0037313 k( 84) = ( 0.0000000 0.7386364 0.1992994), wk = 0.0037313 k( 85) = ( 0.0200000 0.7386364 0.1992994), wk = 0.0037313 k( 86) = ( 0.0400000 0.7386364 0.1992994), wk = 0.0037313 k( 87) = ( 0.0600000 0.7386364 0.1992994), wk = 0.0037313 k( 88) = ( 0.0800000 0.7386364 0.1992994), wk = 0.0037313 k( 89) = ( 0.1000000 0.7386364 0.1992994), wk = 0.0037313 k( 90) = ( 0.1200000 0.7386364 0.1992994), wk = 0.0037313 k( 91) = ( 0.1400000 0.7386364 0.1992994), wk = 0.0037313 k( 92) = ( 0.1600000 0.7386364 0.1992994), wk = 0.0037313 k( 93) = ( 0.1800000 0.7386364 0.1992994), wk = 0.0037313 k( 94) = ( 0.2000000 0.7386364 0.1992994), wk = 0.0037313 k( 95) = ( 0.2200000 0.7386364 0.1992994), wk = 0.0037313 k( 96) = ( 0.2400000 0.7386364 0.1992994), wk = 0.0037313 k( 97) = ( 0.2600000 0.7386364 0.1992994), wk = 0.0037313 k( 98) = ( 0.2800000 0.7386364 0.1992994), wk = 0.0037313 k( 99) = ( 0.3000000 0.7386364 0.1992994), wk = 0.0037313 k( 100) = ( 0.3200000 0.7386364 0.1992994), wk = 0.0037313 k( 101) = ( 0.3400000 0.7386364 0.1992994), wk = 0.0037313 k( 102) = ( 0.3600000 0.7386364 0.1992994), wk = 0.0037313 k( 103) = ( 0.3800000 0.7386364 0.1992994), wk = 0.0037313 k( 104) = ( 0.4000000 0.7386364 0.1992994), wk = 0.0037313 k( 105) = ( 0.4200000 0.7386364 0.1992994), wk = 0.0037313 k( 106) = ( 0.4400000 0.7386364 0.1992994), wk = 0.0037313 k( 107) = ( 0.4600000 0.7386364 0.1992994), wk = 0.0037313 k( 108) = ( 0.4800000 0.7386364 0.1992994), wk = 0.0037313 k( 109) = ( 0.5000000 0.7386364 0.1992994), wk = 0.0037313 k( 110) = ( 0.5000000 0.7386364 0.1992994), wk = 0.0037313 k( 111) = ( 0.5000000 0.7438871 0.1798393), wk = 0.0037313 k( 112) = ( 0.5000000 0.7491378 0.1603792), wk = 0.0037313 k( 113) = ( 0.5000000 0.7543886 0.1409191), wk = 0.0037313 k( 114) = ( 0.5000000 0.7596393 0.1214590), wk = 0.0037313 k( 115) = ( 0.5000000 0.7648900 0.1019989), wk = 0.0037313 k( 116) = ( 0.5000000 0.7701408 0.0825388), wk = 0.0037313 k( 117) = ( 0.5000000 0.7753915 0.0630787), wk = 0.0037313 k( 118) = ( 0.5000000 0.7806422 0.0436187), wk = 0.0037313 k( 119) = ( 0.5000000 0.7858930 0.0241586), wk = 0.0037313 k( 120) = ( 0.5000000 0.7911437 0.0046985), wk = 0.0037313 k( 121) = ( 0.5000000 0.7963945 -0.0147616), wk = 0.0037313 k( 122) = ( 0.5000000 0.8016452 -0.0342217), wk = 0.0037313 k( 123) = ( 0.5000000 0.8068959 -0.0536818), wk = 0.0037313 k( 124) = ( 0.5000000 0.8121467 -0.0731419), wk = 0.0037313 k( 125) = ( 0.5000000 0.8173974 -0.0926020), wk = 0.0037313 k( 126) = ( 0.5000000 0.8226481 -0.1120621), wk = 0.0037313 k( 127) = ( 0.5000000 0.8278989 -0.1315222), wk = 0.0037313 k( 128) = ( 0.5000000 0.8331496 -0.1509823), wk = 0.0037313 k( 129) = ( 0.5000000 0.8384003 -0.1704424), wk = 0.0037313 k( 130) = ( 0.5000000 0.8436511 -0.1899024), wk = 0.0037313 k( 131) = ( 0.5000000 0.8436511 -0.1899024), wk = 0.0037313 k( 132) = ( 0.5000000 0.8341043 -0.2080206), wk = 0.0037313 k( 133) = ( 0.5000000 0.8245575 -0.2261387), wk = 0.0037313 k( 134) = ( 0.5000000 0.8150107 -0.2442568), wk = 0.0037313 k( 135) = ( 0.5000000 0.8054639 -0.2623750), wk = 0.0037313 k( 136) = ( 0.5000000 0.7959171 -0.2804931), wk = 0.0037313 k( 137) = ( 0.5000000 0.7863703 -0.2986112), wk = 0.0037313 k( 138) = ( 0.5000000 0.7768235 -0.3167293), wk = 0.0037313 k( 139) = ( 0.5000000 0.7672767 -0.3348475), wk = 0.0037313 k( 140) = ( 0.5000000 0.7577300 -0.3529656), wk = 0.0037313 k( 141) = ( 0.5000000 0.7481832 -0.3710837), wk = 0.0037313 k( 142) = ( 0.5000000 0.7386364 -0.3892018), wk = 0.0037313 k( 143) = ( 0.5000000 0.7386364 -0.3892018), wk = 0.0037313 k( 144) = ( 0.4800000 0.7386364 -0.3892018), wk = 0.0037313 k( 145) = ( 0.4600000 0.7386364 -0.3892018), wk = 0.0037313 k( 146) = ( 0.4400000 0.7386364 -0.3892018), wk = 0.0037313 k( 147) = ( 0.4200000 0.7386364 -0.3892018), wk = 0.0037313 k( 148) = ( 0.4000000 0.7386364 -0.3892018), wk = 0.0037313 k( 149) = ( 0.3800000 0.7386364 -0.3892018), wk = 0.0037313 k( 150) = ( 0.3600000 0.7386364 -0.3892018), wk = 0.0037313 k( 151) = ( 0.3400000 0.7386364 -0.3892018), wk = 0.0037313 k( 152) = ( 0.3200000 0.7386364 -0.3892018), wk = 0.0037313 k( 153) = ( 0.3000000 0.7386364 -0.3892018), wk = 0.0037313 k( 154) = ( 0.2800000 0.7386364 -0.3892018), wk = 0.0037313 k( 155) = ( 0.2600000 0.7386364 -0.3892018), wk = 0.0037313 k( 156) = ( 0.2400000 0.7386364 -0.3892018), wk = 0.0037313 k( 157) = ( 0.2200000 0.7386364 -0.3892018), wk = 0.0037313 k( 158) = ( 0.2000000 0.7386364 -0.3892018), wk = 0.0037313 k( 159) = ( 0.1800000 0.7386364 -0.3892018), wk = 0.0037313 k( 160) = ( 0.1600000 0.7386364 -0.3892018), wk = 0.0037313 k( 161) = ( 0.1400000 0.7386364 -0.3892018), wk = 0.0037313 k( 162) = ( 0.1200000 0.7386364 -0.3892018), wk = 0.0037313 k( 163) = ( 0.1000000 0.7386364 -0.3892018), wk = 0.0037313 k( 164) = ( 0.0800000 0.7386364 -0.3892018), wk = 0.0037313 k( 165) = ( 0.0600000 0.7386364 -0.3892018), wk = 0.0037313 k( 166) = ( 0.0400000 0.7386364 -0.3892018), wk = 0.0037313 k( 167) = ( 0.0200000 0.7386364 -0.3892018), wk = 0.0037313 k( 168) = ( 0.0000000 0.7386364 -0.3892018), wk = 0.0037313 k( 169) = ( 0.0000000 0.7386364 -0.3892018), wk = 0.0037313 k( 170) = ( 0.0000000 0.7481832 -0.3710837), wk = 0.0037313 k( 171) = ( 0.0000000 0.7577300 -0.3529656), wk = 0.0037313 k( 172) = ( 0.0000000 0.7672767 -0.3348475), wk = 0.0037313 k( 173) = ( 0.0000000 0.7768235 -0.3167293), wk = 0.0037313 k( 174) = ( 0.0000000 0.7863703 -0.2986112), wk = 0.0037313 k( 175) = ( 0.0000000 0.7959171 -0.2804931), wk = 0.0037313 k( 176) = ( 0.0000000 0.8054639 -0.2623750), wk = 0.0037313 k( 177) = ( 0.0000000 0.8150107 -0.2442568), wk = 0.0037313 k( 178) = ( 0.0000000 0.8245575 -0.2261387), wk = 0.0037313 k( 179) = ( 0.0000000 0.8341043 -0.2080206), wk = 0.0037313 k( 180) = ( 0.0000000 0.8436511 -0.1899024), wk = 0.0037313 k( 181) = ( 0.5000000 0.6336217 0.5885012), wk = 0.0037313 k( 182) = ( 0.5000000 0.6131822 0.5885012), wk = 0.0037313 k( 183) = ( 0.5000000 0.5927428 0.5885012), wk = 0.0037313 k( 184) = ( 0.5000000 0.5723034 0.5885012), wk = 0.0037313 k( 185) = ( 0.5000000 0.5518640 0.5885012), wk = 0.0037313 k( 186) = ( 0.5000000 0.5314246 0.5885012), wk = 0.0037313 k( 187) = ( 0.5000000 0.5109852 0.5885012), wk = 0.0037313 k( 188) = ( 0.5000000 0.4905458 0.5885012), wk = 0.0037313 k( 189) = ( 0.5000000 0.4701064 0.5885012), wk = 0.0037313 k( 190) = ( 0.5000000 0.4496670 0.5885012), wk = 0.0037313 k( 191) = ( 0.5000000 0.4292276 0.5885012), wk = 0.0037313 k( 192) = ( 0.5000000 0.4087882 0.5885012), wk = 0.0037313 k( 193) = ( 0.5000000 0.3883487 0.5885012), wk = 0.0037313 k( 194) = ( 0.5000000 0.3679094 0.5885012), wk = 0.0037313 k( 195) = ( 0.5000000 0.3474699 0.5885012), wk = 0.0037313 k( 196) = ( 0.5000000 0.3270305 0.5885012), wk = 0.0037313 k( 197) = ( 0.5000000 0.3065911 0.5885012), wk = 0.0037313 k( 198) = ( 0.5000000 0.2861517 0.5885012), wk = 0.0037313 k( 199) = ( 0.5000000 0.2657123 0.5885012), wk = 0.0037313 k( 200) = ( 0.5000000 0.2452729 0.5885012), wk = 0.0037313 k( 201) = ( 0.5000000 0.2248335 0.5885012), wk = 0.0037313 k( 202) = ( 0.5000000 0.2043941 0.5885012), wk = 0.0037313 k( 203) = ( 0.5000000 0.1839547 0.5885012), wk = 0.0037313 k( 204) = ( 0.5000000 0.1635153 0.5885012), wk = 0.0037313 k( 205) = ( 0.5000000 0.1430759 0.5885012), wk = 0.0037313 k( 206) = ( 0.5000000 0.1226364 0.5885012), wk = 0.0037313 k( 207) = ( 0.5000000 0.1021970 0.5885012), wk = 0.0037313 k( 208) = ( 0.5000000 0.0817576 0.5885012), wk = 0.0037313 k( 209) = ( 0.5000000 0.0613182 0.5885012), wk = 0.0037313 k( 210) = ( 0.5000000 0.0408788 0.5885012), wk = 0.0037313 k( 211) = ( 0.5000000 0.0204394 0.5885012), wk = 0.0037313 k( 212) = ( 0.5000000 -0.0000000 0.5885012), wk = 0.0037313 k( 213) = ( 0.5000000 -0.0000000 0.5885012), wk = 0.0037313 k( 214) = ( 0.5000000 -0.0000000 0.5682081), wk = 0.0037313 k( 215) = ( 0.5000000 -0.0000000 0.5479149), wk = 0.0037313 k( 216) = ( 0.5000000 -0.0000000 0.5276218), wk = 0.0037313 k( 217) = ( 0.5000000 -0.0000000 0.5073286), wk = 0.0037313 k( 218) = ( 0.5000000 -0.0000000 0.4870355), wk = 0.0037313 k( 219) = ( 0.5000000 -0.0000000 0.4667423), wk = 0.0037313 k( 220) = ( 0.5000000 -0.0000000 0.4464492), wk = 0.0037313 k( 221) = ( 0.5000000 -0.0000000 0.4261561), wk = 0.0037313 k( 222) = ( 0.5000000 -0.0000000 0.4058629), wk = 0.0037313 k( 223) = ( 0.5000000 -0.0000000 0.3855698), wk = 0.0037313 k( 224) = ( 0.5000000 -0.0000000 0.3652766), wk = 0.0037313 k( 225) = ( 0.5000000 -0.0000000 0.3449835), wk = 0.0037313 k( 226) = ( 0.5000000 -0.0000000 0.3246903), wk = 0.0037313 k( 227) = ( 0.5000000 -0.0000000 0.3043972), wk = 0.0037313 k( 228) = ( 0.5000000 -0.0000000 0.2841040), wk = 0.0037313 k( 229) = ( 0.5000000 -0.0000000 0.2638109), wk = 0.0037313 k( 230) = ( 0.5000000 -0.0000000 0.2435177), wk = 0.0037313 k( 231) = ( 0.5000000 -0.0000000 0.2232246), wk = 0.0037313 k( 232) = ( 0.5000000 -0.0000000 0.2029315), wk = 0.0037313 k( 233) = ( 0.5000000 -0.0000000 0.1826383), wk = 0.0037313 k( 234) = ( 0.5000000 -0.0000000 0.1623452), wk = 0.0037313 k( 235) = ( 0.5000000 -0.0000000 0.1420520), wk = 0.0037313 k( 236) = ( 0.5000000 -0.0000000 0.1217589), wk = 0.0037313 k( 237) = ( 0.5000000 -0.0000000 0.1014657), wk = 0.0037313 k( 238) = ( 0.5000000 -0.0000000 0.0811726), wk = 0.0037313 k( 239) = ( 0.5000000 -0.0000000 0.0608794), wk = 0.0037313 k( 240) = ( 0.5000000 -0.0000000 0.0405863), wk = 0.0037313 k( 241) = ( 0.5000000 -0.0000000 0.0202931), wk = 0.0037313 k( 242) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0037313 k( 243) = ( 0.0000000 0.0000000 0.5885012), wk = 0.0037313 k( 244) = ( 0.0200000 -0.0000000 0.5885012), wk = 0.0037313 k( 245) = ( 0.0400000 -0.0000000 0.5885012), wk = 0.0037313 k( 246) = ( 0.0600000 -0.0000000 0.5885012), wk = 0.0037313 k( 247) = ( 0.0800000 -0.0000000 0.5885012), wk = 0.0037313 k( 248) = ( 0.1000000 -0.0000000 0.5885012), wk = 0.0037313 k( 249) = ( 0.1200000 -0.0000000 0.5885012), wk = 0.0037313 k( 250) = ( 0.1400000 -0.0000000 0.5885012), wk = 0.0037313 k( 251) = ( 0.1600000 -0.0000000 0.5885012), wk = 0.0037313 k( 252) = ( 0.1800000 -0.0000000 0.5885012), wk = 0.0037313 k( 253) = ( 0.2000000 -0.0000000 0.5885012), wk = 0.0037313 k( 254) = ( 0.2200000 -0.0000000 0.5885012), wk = 0.0037313 k( 255) = ( 0.2400000 -0.0000000 0.5885012), wk = 0.0037313 k( 256) = ( 0.2600000 -0.0000000 0.5885012), wk = 0.0037313 k( 257) = ( 0.2800000 -0.0000000 0.5885012), wk = 0.0037313 k( 258) = ( 0.3000000 -0.0000000 0.5885012), wk = 0.0037313 k( 259) = ( 0.3200000 -0.0000000 0.5885012), wk = 0.0037313 k( 260) = ( 0.3400000 -0.0000000 0.5885012), wk = 0.0037313 k( 261) = ( 0.3600000 -0.0000000 0.5885012), wk = 0.0037313 k( 262) = ( 0.3800000 -0.0000000 0.5885012), wk = 0.0037313 k( 263) = ( 0.4000000 -0.0000000 0.5885012), wk = 0.0037313 k( 264) = ( 0.4200000 -0.0000000 0.5885012), wk = 0.0037313 k( 265) = ( 0.4400000 -0.0000000 0.5885012), wk = 0.0037313 k( 266) = ( 0.4600000 -0.0000000 0.5885012), wk = 0.0037313 k( 267) = ( 0.4800000 -0.0000000 0.5885012), wk = 0.0037313 k( 268) = ( 0.5000000 -0.0000000 0.5885012), wk = 0.0037313 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0037313 k( 3) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0037313 k( 4) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0037313 k( 5) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0037313 k( 6) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0037313 k( 7) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0037313 k( 8) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0037313 k( 9) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0037313 k( 10) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0037313 k( 11) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0037313 k( 12) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0037313 k( 13) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0037313 k( 14) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0037313 k( 15) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0037313 k( 16) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0037313 k( 17) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0037313 k( 18) = ( 0.0000000 0.0000000 0.2931034), wk = 0.0037313 k( 19) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0037313 k( 20) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0037313 k( 21) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0037313 k( 22) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0037313 k( 23) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0037313 k( 24) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0037313 k( 25) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0037313 k( 26) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0037313 k( 27) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0037313 k( 28) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0037313 k( 29) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0037313 k( 30) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037313 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037313 k( 32) = ( 0.0000000 0.0138359 0.5091503), wk = 0.0037313 k( 33) = ( 0.0000000 0.0276718 0.5183006), wk = 0.0037313 k( 34) = ( 0.0000000 0.0415077 0.5274509), wk = 0.0037313 k( 35) = ( 0.0000000 0.0553436 0.5366012), wk = 0.0037313 k( 36) = ( 0.0000000 0.0691795 0.5457515), wk = 0.0037313 k( 37) = ( 0.0000000 0.0830154 0.5549018), wk = 0.0037313 k( 38) = ( 0.0000000 0.0968514 0.5640521), wk = 0.0037313 k( 39) = ( 0.0000000 0.1106873 0.5732024), wk = 0.0037313 k( 40) = ( 0.0000000 0.1245232 0.5823527), wk = 0.0037313 k( 41) = ( 0.0000000 0.1383591 0.5915030), wk = 0.0037313 k( 42) = ( 0.0000000 0.1521950 0.6006533), wk = 0.0037313 k( 43) = ( 0.0000000 0.1660309 0.6098035), wk = 0.0037313 k( 44) = ( 0.0000000 0.1798668 0.6189538), wk = 0.0037313 k( 45) = ( 0.0000000 0.1937027 0.6281041), wk = 0.0037313 k( 46) = ( 0.0000000 0.2075386 0.6372544), wk = 0.0037313 k( 47) = ( 0.0000000 0.2213745 0.6464047), wk = 0.0037313 k( 48) = ( 0.0000000 0.2352104 0.6555550), wk = 0.0037313 k( 49) = ( 0.0000000 0.2490463 0.6647053), wk = 0.0037313 k( 50) = ( 0.0000000 0.2628822 0.6738556), wk = 0.0037313 k( 51) = ( 0.0000000 0.2767181 0.6830059), wk = 0.0037313 k( 52) = ( 0.0000000 0.2905541 0.6921562), wk = 0.0037313 k( 53) = ( 0.0000000 0.3043900 0.7013065), wk = 0.0037313 k( 54) = ( 0.0000000 0.3182259 0.7104568), wk = 0.0037313 k( 55) = ( 0.0000000 0.3320618 0.7196071), wk = 0.0037313 k( 56) = ( 0.0000000 0.3458977 0.7287574), wk = 0.0037313 k( 57) = ( 0.0000000 0.3597336 0.7379077), wk = 0.0037313 k( 58) = ( 0.0000000 0.3735695 0.7470580), wk = 0.0037313 k( 59) = ( 0.0000000 0.3874054 0.7562083), wk = 0.0037313 k( 60) = ( 0.0000000 0.4012413 0.7653586), wk = 0.0037313 k( 61) = ( 0.0000000 0.4150772 0.7745089), wk = 0.0037313 k( 62) = ( 0.0000000 0.4289131 0.7836592), wk = 0.0037313 k( 63) = ( 0.0000000 0.4289131 0.7836592), wk = 0.0037313 k( 64) = ( 0.0000000 0.4324675 0.7694762), wk = 0.0037313 k( 65) = ( 0.0000000 0.4360218 0.7552933), wk = 0.0037313 k( 66) = ( 0.0000000 0.4395762 0.7411103), wk = 0.0037313 k( 67) = ( 0.0000000 0.4431305 0.7269273), wk = 0.0037313 k( 68) = ( 0.0000000 0.4466848 0.7127444), wk = 0.0037313 k( 69) = ( 0.0000000 0.4502392 0.6985614), wk = 0.0037313 k( 70) = ( 0.0000000 0.4537935 0.6843785), wk = 0.0037313 k( 71) = ( 0.0000000 0.4573479 0.6701955), wk = 0.0037313 k( 72) = ( 0.0000000 0.4609022 0.6560126), wk = 0.0037313 k( 73) = ( 0.0000000 0.4644566 0.6418296), wk = 0.0037313 k( 74) = ( 0.0000000 0.4680109 0.6276466), wk = 0.0037313 k( 75) = ( 0.0000000 0.4715652 0.6134637), wk = 0.0037313 k( 76) = ( 0.0000000 0.4751196 0.5992807), wk = 0.0037313 k( 77) = ( 0.0000000 0.4786739 0.5850977), wk = 0.0037313 k( 78) = ( 0.0000000 0.4822283 0.5709148), wk = 0.0037313 k( 79) = ( 0.0000000 0.4857826 0.5567318), wk = 0.0037313 k( 80) = ( 0.0000000 0.4893370 0.5425489), wk = 0.0037313 k( 81) = ( 0.0000000 0.4928913 0.5283659), wk = 0.0037313 k( 82) = ( 0.0000000 0.4964457 0.5141830), wk = 0.0037313 k( 83) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0037313 k( 84) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0037313 k( 85) = ( 0.0200000 0.5000000 0.5000000), wk = 0.0037313 k( 86) = ( 0.0400000 0.5000000 0.5000000), wk = 0.0037313 k( 87) = ( 0.0600000 0.5000000 0.5000000), wk = 0.0037313 k( 88) = ( 0.0800000 0.5000000 0.5000000), wk = 0.0037313 k( 89) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0037313 k( 90) = ( 0.1200000 0.5000000 0.5000000), wk = 0.0037313 k( 91) = ( 0.1400000 0.5000000 0.5000000), wk = 0.0037313 k( 92) = ( 0.1600000 0.5000000 0.5000000), wk = 0.0037313 k( 93) = ( 0.1800000 0.5000000 0.5000000), wk = 0.0037313 k( 94) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0037313 k( 95) = ( 0.2200000 0.5000000 0.5000000), wk = 0.0037313 k( 96) = ( 0.2400000 0.5000000 0.5000000), wk = 0.0037313 k( 97) = ( 0.2600000 0.5000000 0.5000000), wk = 0.0037313 k( 98) = ( 0.2800000 0.5000000 0.5000000), wk = 0.0037313 k( 99) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0037313 k( 100) = ( 0.3200000 0.5000000 0.5000000), wk = 0.0037313 k( 101) = ( 0.3400000 0.5000000 0.5000000), wk = 0.0037313 k( 102) = ( 0.3600000 0.5000000 0.5000000), wk = 0.0037313 k( 103) = ( 0.3800000 0.5000000 0.5000000), wk = 0.0037313 k( 104) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0037313 k( 105) = ( 0.4200000 0.5000000 0.5000000), wk = 0.0037313 k( 106) = ( 0.4400000 0.5000000 0.5000000), wk = 0.0037313 k( 107) = ( 0.4600000 0.5000000 0.5000000), wk = 0.0037313 k( 108) = ( 0.4800000 0.5000000 0.5000000), wk = 0.0037313 k( 109) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 110) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 111) = ( 0.5000000 0.5035543 0.4858170), wk = 0.0037313 k( 112) = ( 0.5000000 0.5071087 0.4716341), wk = 0.0037313 k( 113) = ( 0.5000000 0.5106630 0.4574511), wk = 0.0037313 k( 114) = ( 0.5000000 0.5142174 0.4432682), wk = 0.0037313 k( 115) = ( 0.5000000 0.5177717 0.4290852), wk = 0.0037313 k( 116) = ( 0.5000000 0.5213261 0.4149022), wk = 0.0037313 k( 117) = ( 0.5000000 0.5248804 0.4007193), wk = 0.0037313 k( 118) = ( 0.5000000 0.5284347 0.3865363), wk = 0.0037313 k( 119) = ( 0.5000000 0.5319891 0.3723534), wk = 0.0037313 k( 120) = ( 0.5000000 0.5355434 0.3581704), wk = 0.0037313 k( 121) = ( 0.5000000 0.5390978 0.3439874), wk = 0.0037313 k( 122) = ( 0.5000000 0.5426521 0.3298045), wk = 0.0037313 k( 123) = ( 0.5000000 0.5462065 0.3156215), wk = 0.0037313 k( 124) = ( 0.5000000 0.5497608 0.3014386), wk = 0.0037313 k( 125) = ( 0.5000000 0.5533152 0.2872556), wk = 0.0037313 k( 126) = ( 0.5000000 0.5568695 0.2730727), wk = 0.0037313 k( 127) = ( 0.5000000 0.5604238 0.2588897), wk = 0.0037313 k( 128) = ( 0.5000000 0.5639782 0.2447067), wk = 0.0037313 k( 129) = ( 0.5000000 0.5675325 0.2305238), wk = 0.0037313 k( 130) = ( 0.5000000 0.5710869 0.2163408), wk = 0.0037313 k( 131) = ( 0.5000000 0.5710869 0.2163408), wk = 0.0037313 k( 132) = ( 0.5000000 0.5646244 0.1966735), wk = 0.0037313 k( 133) = ( 0.5000000 0.5581620 0.1770061), wk = 0.0037313 k( 134) = ( 0.5000000 0.5516996 0.1573388), wk = 0.0037313 k( 135) = ( 0.5000000 0.5452371 0.1376714), wk = 0.0037313 k( 136) = ( 0.5000000 0.5387747 0.1180041), wk = 0.0037313 k( 137) = ( 0.5000000 0.5323122 0.0983367), wk = 0.0037313 k( 138) = ( 0.5000000 0.5258498 0.0786694), wk = 0.0037313 k( 139) = ( 0.5000000 0.5193873 0.0590020), wk = 0.0037313 k( 140) = ( 0.5000000 0.5129249 0.0393347), wk = 0.0037313 k( 141) = ( 0.5000000 0.5064624 0.0196674), wk = 0.0037313 k( 142) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037313 k( 143) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037313 k( 144) = ( 0.4800000 0.5000000 -0.0000000), wk = 0.0037313 k( 145) = ( 0.4600000 0.5000000 -0.0000000), wk = 0.0037313 k( 146) = ( 0.4400000 0.5000000 0.0000000), wk = 0.0037313 k( 147) = ( 0.4200000 0.5000000 0.0000000), wk = 0.0037313 k( 148) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0037313 k( 149) = ( 0.3800000 0.5000000 0.0000000), wk = 0.0037313 k( 150) = ( 0.3600000 0.5000000 0.0000000), wk = 0.0037313 k( 151) = ( 0.3400000 0.5000000 0.0000000), wk = 0.0037313 k( 152) = ( 0.3200000 0.5000000 0.0000000), wk = 0.0037313 k( 153) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0037313 k( 154) = ( 0.2800000 0.5000000 -0.0000000), wk = 0.0037313 k( 155) = ( 0.2600000 0.5000000 -0.0000000), wk = 0.0037313 k( 156) = ( 0.2400000 0.5000000 -0.0000000), wk = 0.0037313 k( 157) = ( 0.2200000 0.5000000 -0.0000000), wk = 0.0037313 k( 158) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0037313 k( 159) = ( 0.1800000 0.5000000 -0.0000000), wk = 0.0037313 k( 160) = ( 0.1600000 0.5000000 -0.0000000), wk = 0.0037313 k( 161) = ( 0.1400000 0.5000000 -0.0000000), wk = 0.0037313 k( 162) = ( 0.1200000 0.5000000 -0.0000000), wk = 0.0037313 k( 163) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0037313 k( 164) = ( 0.0800000 0.5000000 -0.0000000), wk = 0.0037313 k( 165) = ( 0.0600000 0.5000000 -0.0000000), wk = 0.0037313 k( 166) = ( 0.0400000 0.5000000 -0.0000000), wk = 0.0037313 k( 167) = ( 0.0200000 0.5000000 -0.0000000), wk = 0.0037313 k( 168) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037313 k( 169) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037313 k( 170) = ( 0.0000000 0.5064624 0.0196673), wk = 0.0037313 k( 171) = ( 0.0000000 0.5129249 0.0393347), wk = 0.0037313 k( 172) = ( 0.0000000 0.5193873 0.0590020), wk = 0.0037313 k( 173) = ( 0.0000000 0.5258498 0.0786694), wk = 0.0037313 k( 174) = ( 0.0000000 0.5323122 0.0983367), wk = 0.0037313 k( 175) = ( 0.0000000 0.5387747 0.1180041), wk = 0.0037313 k( 176) = ( 0.0000000 0.5452371 0.1376714), wk = 0.0037313 k( 177) = ( 0.0000000 0.5516996 0.1573388), wk = 0.0037313 k( 178) = ( 0.0000000 0.5581620 0.1770061), wk = 0.0037313 k( 179) = ( 0.0000000 0.5646244 0.1966735), wk = 0.0037313 k( 180) = ( 0.0000000 0.5710869 0.2163408), wk = 0.0037313 k( 181) = ( 0.5000000 0.4289131 0.7836592), wk = 0.0037313 k( 182) = ( 0.5000000 0.4150772 0.7745089), wk = 0.0037313 k( 183) = ( 0.5000000 0.4012413 0.7653586), wk = 0.0037313 k( 184) = ( 0.5000000 0.3874054 0.7562083), wk = 0.0037313 k( 185) = ( 0.5000000 0.3735695 0.7470580), wk = 0.0037313 k( 186) = ( 0.5000000 0.3597336 0.7379077), wk = 0.0037313 k( 187) = ( 0.5000000 0.3458977 0.7287574), wk = 0.0037313 k( 188) = ( 0.5000000 0.3320618 0.7196071), wk = 0.0037313 k( 189) = ( 0.5000000 0.3182259 0.7104568), wk = 0.0037313 k( 190) = ( 0.5000000 0.3043900 0.7013065), wk = 0.0037313 k( 191) = ( 0.5000000 0.2905541 0.6921562), wk = 0.0037313 k( 192) = ( 0.5000000 0.2767181 0.6830059), wk = 0.0037313 k( 193) = ( 0.5000000 0.2628822 0.6738556), wk = 0.0037313 k( 194) = ( 0.5000000 0.2490463 0.6647053), wk = 0.0037313 k( 195) = ( 0.5000000 0.2352104 0.6555550), wk = 0.0037313 k( 196) = ( 0.5000000 0.2213745 0.6464047), wk = 0.0037313 k( 197) = ( 0.5000000 0.2075386 0.6372544), wk = 0.0037313 k( 198) = ( 0.5000000 0.1937027 0.6281041), wk = 0.0037313 k( 199) = ( 0.5000000 0.1798668 0.6189539), wk = 0.0037313 k( 200) = ( 0.5000000 0.1660309 0.6098035), wk = 0.0037313 k( 201) = ( 0.5000000 0.1521950 0.6006533), wk = 0.0037313 k( 202) = ( 0.5000000 0.1383591 0.5915030), wk = 0.0037313 k( 203) = ( 0.5000000 0.1245232 0.5823527), wk = 0.0037313 k( 204) = ( 0.5000000 0.1106873 0.5732024), wk = 0.0037313 k( 205) = ( 0.5000000 0.0968513 0.5640521), wk = 0.0037313 k( 206) = ( 0.5000000 0.0830154 0.5549018), wk = 0.0037313 k( 207) = ( 0.5000000 0.0691795 0.5457515), wk = 0.0037313 k( 208) = ( 0.5000000 0.0553436 0.5366012), wk = 0.0037313 k( 209) = ( 0.5000000 0.0415077 0.5274509), wk = 0.0037313 k( 210) = ( 0.5000000 0.0276718 0.5183006), wk = 0.0037313 k( 211) = ( 0.5000000 0.0138359 0.5091503), wk = 0.0037313 k( 212) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037313 k( 213) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037313 k( 214) = ( 0.5000000 0.0000000 0.4827586), wk = 0.0037313 k( 215) = ( 0.5000000 0.0000000 0.4655172), wk = 0.0037313 k( 216) = ( 0.5000000 0.0000000 0.4482759), wk = 0.0037313 k( 217) = ( 0.5000000 0.0000000 0.4310345), wk = 0.0037313 k( 218) = ( 0.5000000 0.0000000 0.4137931), wk = 0.0037313 k( 219) = ( 0.5000000 0.0000000 0.3965517), wk = 0.0037313 k( 220) = ( 0.5000000 0.0000000 0.3793103), wk = 0.0037313 k( 221) = ( 0.5000000 0.0000000 0.3620690), wk = 0.0037313 k( 222) = ( 0.5000000 0.0000000 0.3448276), wk = 0.0037313 k( 223) = ( 0.5000000 0.0000000 0.3275862), wk = 0.0037313 k( 224) = ( 0.5000000 0.0000000 0.3103448), wk = 0.0037313 k( 225) = ( 0.5000000 0.0000000 0.2931034), wk = 0.0037313 k( 226) = ( 0.5000000 0.0000000 0.2758621), wk = 0.0037313 k( 227) = ( 0.5000000 0.0000000 0.2586207), wk = 0.0037313 k( 228) = ( 0.5000000 0.0000000 0.2413793), wk = 0.0037313 k( 229) = ( 0.5000000 0.0000000 0.2241379), wk = 0.0037313 k( 230) = ( 0.5000000 0.0000000 0.2068966), wk = 0.0037313 k( 231) = ( 0.5000000 0.0000000 0.1896552), wk = 0.0037313 k( 232) = ( 0.5000000 0.0000000 0.1724138), wk = 0.0037313 k( 233) = ( 0.5000000 0.0000000 0.1551724), wk = 0.0037313 k( 234) = ( 0.5000000 0.0000000 0.1379310), wk = 0.0037313 k( 235) = ( 0.5000000 0.0000000 0.1206897), wk = 0.0037313 k( 236) = ( 0.5000000 0.0000000 0.1034483), wk = 0.0037313 k( 237) = ( 0.5000000 0.0000000 0.0862069), wk = 0.0037313 k( 238) = ( 0.5000000 0.0000000 0.0689655), wk = 0.0037313 k( 239) = ( 0.5000000 0.0000000 0.0517241), wk = 0.0037313 k( 240) = ( 0.5000000 0.0000000 0.0344828), wk = 0.0037313 k( 241) = ( 0.5000000 0.0000000 0.0172414), wk = 0.0037313 k( 242) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0037313 k( 243) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037313 k( 244) = ( 0.0200000 0.0000000 0.5000000), wk = 0.0037313 k( 245) = ( 0.0400000 0.0000000 0.5000000), wk = 0.0037313 k( 246) = ( 0.0600000 -0.0000000 0.5000000), wk = 0.0037313 k( 247) = ( 0.0800000 0.0000000 0.5000000), wk = 0.0037313 k( 248) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0037313 k( 249) = ( 0.1200000 -0.0000000 0.5000000), wk = 0.0037313 k( 250) = ( 0.1400000 -0.0000000 0.5000000), wk = 0.0037313 k( 251) = ( 0.1600000 0.0000000 0.5000000), wk = 0.0037313 k( 252) = ( 0.1800000 -0.0000000 0.5000000), wk = 0.0037313 k( 253) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0037313 k( 254) = ( 0.2200000 0.0000000 0.5000000), wk = 0.0037313 k( 255) = ( 0.2400000 -0.0000000 0.5000000), wk = 0.0037313 k( 256) = ( 0.2600000 0.0000000 0.5000000), wk = 0.0037313 k( 257) = ( 0.2800000 -0.0000000 0.5000000), wk = 0.0037313 k( 258) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0037313 k( 259) = ( 0.3200000 0.0000000 0.5000000), wk = 0.0037313 k( 260) = ( 0.3400000 0.0000000 0.5000000), wk = 0.0037313 k( 261) = ( 0.3600000 -0.0000000 0.5000000), wk = 0.0037313 k( 262) = ( 0.3800000 0.0000000 0.5000000), wk = 0.0037313 k( 263) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0037313 k( 264) = ( 0.4200000 0.0000000 0.5000000), wk = 0.0037313 k( 265) = ( 0.4400000 0.0000000 0.5000000), wk = 0.0037313 k( 266) = ( 0.4600000 0.0000000 0.5000000), wk = 0.0037313 k( 267) = ( 0.4800000 -0.0000000 0.5000000), wk = 0.0037313 k( 268) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037313 Dense grid: 105397 G-vectors FFT dimensions: ( 72, 48, 72) Smooth grid: 44939 G-vectors FFT dimensions: ( 54, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 314, 32) NL pseudopotentials 0.19 Mb ( 157, 80) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2930) G-vector shells 0.02 Mb ( 2865) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 314, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 80, 2, 32) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./BH3.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.2 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.2 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.3 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.9 secs Computing kpt #: 16 total cpu time spent up to now is 5.2 secs Computing kpt #: 17 total cpu time spent up to now is 5.5 secs Computing kpt #: 18 total cpu time spent up to now is 5.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.1 secs Computing kpt #: 20 total cpu time spent up to now is 6.4 secs Computing kpt #: 21 total cpu time spent up to now is 6.6 secs Computing kpt #: 22 total cpu time spent up to now is 6.9 secs Computing kpt #: 23 total cpu time spent up to now is 7.1 secs Computing kpt #: 24 total cpu time spent up to now is 7.4 secs Computing kpt #: 25 total cpu time spent up to now is 7.6 secs Computing kpt #: 26 total cpu time spent up to now is 7.9 secs Computing kpt #: 27 total cpu time spent up to now is 8.2 secs Computing kpt #: 28 total cpu time spent up to now is 8.4 secs Computing kpt #: 29 total cpu time spent up to now is 8.6 secs Computing kpt #: 30 total cpu time spent up to now is 8.9 secs Computing kpt #: 31 total cpu time spent up to now is 9.1 secs Computing kpt #: 32 total cpu time spent up to now is 9.4 secs Computing kpt #: 33 total cpu time spent up to now is 9.6 secs Computing kpt #: 34 total cpu time spent up to now is 9.9 secs Computing kpt #: 35 total cpu time spent up to now is 10.1 secs Computing kpt #: 36 total cpu time spent up to now is 10.3 secs Computing kpt #: 37 total cpu time spent up to now is 10.6 secs Computing kpt #: 38 total cpu time spent up to now is 10.8 secs Computing kpt #: 39 total cpu time spent up to now is 11.1 secs Computing kpt #: 40 total cpu time spent up to now is 11.3 secs Computing kpt #: 41 total cpu time spent up to now is 11.6 secs Computing kpt #: 42 total cpu time spent up to now is 11.9 secs Computing kpt #: 43 total cpu time spent up to now is 12.1 secs Computing kpt #: 44 total cpu time spent up to now is 12.4 secs Computing kpt #: 45 total cpu time spent up to now is 12.7 secs Computing kpt #: 46 total cpu time spent up to now is 12.9 secs Computing kpt #: 47 total cpu time spent up to now is 13.2 secs Computing kpt #: 48 total cpu time spent up to now is 13.5 secs Computing kpt #: 49 total cpu time spent up to now is 13.7 secs Computing kpt #: 50 total cpu time spent up to now is 14.0 secs Computing kpt #: 51 total cpu time spent up to now is 14.3 secs Computing kpt #: 52 total cpu time spent up to now is 14.6 secs Computing kpt #: 53 total cpu time spent up to now is 14.9 secs Computing kpt #: 54 total cpu time spent up to now is 15.2 secs Computing kpt #: 55 total cpu time spent up to now is 15.5 secs Computing kpt #: 56 total cpu time spent up to now is 15.8 secs Computing kpt #: 57 total cpu time spent up to now is 16.1 secs Computing kpt #: 58 total cpu time spent up to now is 16.5 secs Computing kpt #: 59 total cpu time spent up to now is 16.8 secs Computing kpt #: 60 total cpu time spent up to now is 17.1 secs Computing kpt #: 61 total cpu time spent up to now is 17.4 secs Computing kpt #: 62 total cpu time spent up to now is 17.7 secs Computing kpt #: 63 total cpu time spent up to now is 18.0 secs Computing kpt #: 64 total cpu time spent up to now is 18.3 secs Computing kpt #: 65 total cpu time spent up to now is 18.5 secs Computing kpt #: 66 total cpu time spent up to now is 18.8 secs Computing kpt #: 67 total cpu time spent up to now is 19.1 secs Computing kpt #: 68 total cpu time spent up to now is 19.4 secs Computing kpt #: 69 total cpu time spent up to now is 19.6 secs Computing kpt #: 70 total cpu time spent up to now is 19.9 secs Computing kpt #: 71 total cpu time spent up to now is 20.2 secs Computing kpt #: 72 total cpu time spent up to now is 20.4 secs Computing kpt #: 73 total cpu time spent up to now is 20.7 secs Computing kpt #: 74 total cpu time spent up to now is 21.0 secs Computing kpt #: 75 total cpu time spent up to now is 21.2 secs Computing kpt #: 76 total cpu time spent up to now is 21.5 secs Computing kpt #: 77 total cpu time spent up to now is 21.8 secs Computing kpt #: 78 total cpu time spent up to now is 22.0 secs Computing kpt #: 79 total cpu time spent up to now is 22.3 secs Computing kpt #: 80 total cpu time spent up to now is 22.6 secs Computing kpt #: 81 total cpu time spent up to now is 22.8 secs Computing kpt #: 82 total cpu time spent up to now is 23.1 secs Computing kpt #: 83 total cpu time spent up to now is 23.4 secs Computing kpt #: 84 total cpu time spent up to now is 23.6 secs Computing kpt #: 85 total cpu time spent up to now is 23.9 secs Computing kpt #: 86 total cpu time spent up to now is 24.2 secs Computing kpt #: 87 total cpu time spent up to now is 24.4 secs Computing kpt #: 88 total cpu time spent up to now is 24.7 secs Computing kpt #: 89 total cpu time spent up to now is 25.0 secs Computing kpt #: 90 total cpu time spent up to now is 25.2 secs Computing kpt #: 91 total cpu time spent up to now is 25.5 secs Computing kpt #: 92 total cpu time spent up to now is 25.8 secs Computing kpt #: 93 total cpu time spent up to now is 26.0 secs Computing kpt #: 94 total cpu time spent up to now is 26.3 secs Computing kpt #: 95 total cpu time spent up to now is 26.6 secs Computing kpt #: 96 total cpu time spent up to now is 26.8 secs Computing kpt #: 97 total cpu time spent up to now is 27.1 secs Computing kpt #: 98 total cpu time spent up to now is 27.4 secs Computing kpt #: 99 total cpu time spent up to now is 27.6 secs Computing kpt #: 100 total cpu time spent up to now is 27.9 secs Computing kpt #: 101 total cpu time spent up to now is 28.2 secs Computing kpt #: 102 total cpu time spent up to now is 28.4 secs Computing kpt #: 103 total cpu time spent up to now is 28.7 secs Computing kpt #: 104 total cpu time spent up to now is 29.0 secs Computing kpt #: 105 total cpu time spent up to now is 29.2 secs Computing kpt #: 106 total cpu time spent up to now is 29.5 secs Computing kpt #: 107 total cpu time spent up to now is 29.7 secs Computing kpt #: 108 total cpu time spent up to now is 30.0 secs Computing kpt #: 109 total cpu time spent up to now is 30.2 secs Computing kpt #: 110 total cpu time spent up to now is 30.5 secs Computing kpt #: 111 total cpu time spent up to now is 30.7 secs Computing kpt #: 112 total cpu time spent up to now is 31.0 secs Computing kpt #: 113 total cpu time spent up to now is 31.2 secs Computing kpt #: 114 total cpu time spent up to now is 31.5 secs Computing kpt #: 115 total cpu time spent up to now is 31.7 secs Computing kpt #: 116 total cpu time spent up to now is 32.0 secs Computing kpt #: 117 total cpu time spent up to now is 32.2 secs Computing kpt #: 118 total cpu time spent up to now is 32.5 secs Computing kpt #: 119 total cpu time spent up to now is 32.7 secs Computing kpt #: 120 total cpu time spent up to now is 33.0 secs Computing kpt #: 121 total cpu time spent up to now is 33.2 secs Computing kpt #: 122 total cpu time spent up to now is 33.5 secs Computing kpt #: 123 total cpu time spent up to now is 33.7 secs Computing kpt #: 124 total cpu time spent up to now is 34.0 secs Computing kpt #: 125 total cpu time spent up to now is 34.2 secs Computing kpt #: 126 total cpu time spent up to now is 34.5 secs Computing kpt #: 127 total cpu time spent up to now is 34.8 secs Computing kpt #: 128 total cpu time spent up to now is 35.0 secs Computing kpt #: 129 total cpu time spent up to now is 35.3 secs Computing kpt #: 130 total cpu time spent up to now is 35.5 secs Computing kpt #: 131 total cpu time spent up to now is 35.8 secs Computing kpt #: 132 total cpu time spent up to now is 36.0 secs Computing kpt #: 133 total cpu time spent up to now is 36.3 secs Computing kpt #: 134 total cpu time spent up to now is 36.6 secs Computing kpt #: 135 total cpu time spent up to now is 36.8 secs Computing kpt #: 136 total cpu time spent up to now is 37.1 secs Computing kpt #: 137 total cpu time spent up to now is 37.3 secs Computing kpt #: 138 total cpu time spent up to now is 37.6 secs Computing kpt #: 139 total cpu time spent up to now is 37.8 secs Computing kpt #: 140 total cpu time spent up to now is 38.1 secs Computing kpt #: 141 total cpu time spent up to now is 38.3 secs Computing kpt #: 142 total cpu time spent up to now is 38.6 secs Computing kpt #: 143 total cpu time spent up to now is 38.8 secs Computing kpt #: 144 total cpu time spent up to now is 39.1 secs Computing kpt #: 145 total cpu time spent up to now is 39.3 secs Computing kpt #: 146 total cpu time spent up to now is 39.6 secs Computing kpt #: 147 total cpu time spent up to now is 39.8 secs Computing kpt #: 148 total cpu time spent up to now is 40.1 secs Computing kpt #: 149 total cpu time spent up to now is 40.4 secs Computing kpt #: 150 total cpu time spent up to now is 40.6 secs Computing kpt #: 151 total cpu time spent up to now is 40.9 secs Computing kpt #: 152 total cpu time spent up to now is 41.2 secs Computing kpt #: 153 total cpu time spent up to now is 41.4 secs Computing kpt #: 154 total cpu time spent up to now is 41.7 secs Computing kpt #: 155 total cpu time spent up to now is 42.0 secs Computing kpt #: 156 total cpu time spent up to now is 42.2 secs Computing kpt #: 157 total cpu time spent up to now is 42.5 secs Computing kpt #: 158 total cpu time spent up to now is 42.8 secs Computing kpt #: 159 total cpu time spent up to now is 43.1 secs Computing kpt #: 160 total cpu time spent up to now is 43.4 secs Computing kpt #: 161 total cpu time spent up to now is 43.6 secs Computing kpt #: 162 total cpu time spent up to now is 43.9 secs Computing kpt #: 163 total cpu time spent up to now is 44.2 secs Computing kpt #: 164 total cpu time spent up to now is 44.5 secs Computing kpt #: 165 total cpu time spent up to now is 44.8 secs Computing kpt #: 166 total cpu time spent up to now is 45.1 secs Computing kpt #: 167 total cpu time spent up to now is 45.4 secs Computing kpt #: 168 total cpu time spent up to now is 45.7 secs Computing kpt #: 169 total cpu time spent up to now is 46.0 secs Computing kpt #: 170 total cpu time spent up to now is 46.3 secs Computing kpt #: 171 total cpu time spent up to now is 46.6 secs Computing kpt #: 172 total cpu time spent up to now is 46.9 secs Computing kpt #: 173 total cpu time spent up to now is 47.2 secs Computing kpt #: 174 total cpu time spent up to now is 47.5 secs Computing kpt #: 175 total cpu time spent up to now is 47.8 secs Computing kpt #: 176 total cpu time spent up to now is 48.1 secs Computing kpt #: 177 total cpu time spent up to now is 48.4 secs Computing kpt #: 178 total cpu time spent up to now is 48.7 secs Computing kpt #: 179 total cpu time spent up to now is 48.9 secs Computing kpt #: 180 total cpu time spent up to now is 49.2 secs Computing kpt #: 181 total cpu time spent up to now is 49.5 secs Computing kpt #: 182 total cpu time spent up to now is 49.8 secs Computing kpt #: 183 total cpu time spent up to now is 50.0 secs Computing kpt #: 184 total cpu time spent up to now is 50.3 secs Computing kpt #: 185 total cpu time spent up to now is 50.5 secs Computing kpt #: 186 total cpu time spent up to now is 50.8 secs Computing kpt #: 187 total cpu time spent up to now is 51.1 secs Computing kpt #: 188 total cpu time spent up to now is 51.3 secs Computing kpt #: 189 total cpu time spent up to now is 51.6 secs Computing kpt #: 190 total cpu time spent up to now is 51.9 secs Computing kpt #: 191 total cpu time spent up to now is 52.1 secs Computing kpt #: 192 total cpu time spent up to now is 52.4 secs Computing kpt #: 193 total cpu time spent up to now is 52.7 secs Computing kpt #: 194 total cpu time spent up to now is 52.9 secs Computing kpt #: 195 total cpu time spent up to now is 53.2 secs Computing kpt #: 196 total cpu time spent up to now is 53.5 secs Computing kpt #: 197 total cpu time spent up to now is 53.8 secs Computing kpt #: 198 total cpu time spent up to now is 54.1 secs Computing kpt #: 199 total cpu time spent up to now is 54.4 secs Computing kpt #: 200 total cpu time spent up to now is 54.7 secs Computing kpt #: 201 total cpu time spent up to now is 55.0 secs Computing kpt #: 202 total cpu time spent up to now is 55.3 secs Computing kpt #: 203 total cpu time spent up to now is 55.6 secs Computing kpt #: 204 total cpu time spent up to now is 55.9 secs Computing kpt #: 205 total cpu time spent up to now is 56.2 secs Computing kpt #: 206 total cpu time spent up to now is 56.5 secs Computing kpt #: 207 total cpu time spent up to now is 56.8 secs Computing kpt #: 208 total cpu time spent up to now is 57.1 secs Computing kpt #: 209 total cpu time spent up to now is 57.4 secs Computing kpt #: 210 total cpu time spent up to now is 57.7 secs Computing kpt #: 211 total cpu time spent up to now is 58.0 secs Computing kpt #: 212 total cpu time spent up to now is 58.2 secs Computing kpt #: 213 total cpu time spent up to now is 58.5 secs Computing kpt #: 214 total cpu time spent up to now is 58.8 secs Computing kpt #: 215 total cpu time spent up to now is 59.1 secs Computing kpt #: 216 total cpu time spent up to now is 59.4 secs Computing kpt #: 217 total cpu time spent up to now is 59.7 secs Computing kpt #: 218 total cpu time spent up to now is 60.1 secs Computing kpt #: 219 total cpu time spent up to now is 60.4 secs Computing kpt #: 220 total cpu time spent up to now is 60.7 secs Computing kpt #: 221 total cpu time spent up to now is 61.1 secs Computing kpt #: 222 total cpu time spent up to now is 61.4 secs Computing kpt #: 223 total cpu time spent up to now is 61.7 secs Computing kpt #: 224 total cpu time spent up to now is 62.0 secs Computing kpt #: 225 total cpu time spent up to now is 62.4 secs Computing kpt #: 226 total cpu time spent up to now is 62.7 secs Computing kpt #: 227 total cpu time spent up to now is 63.0 secs Computing kpt #: 228 total cpu time spent up to now is 63.3 secs Computing kpt #: 229 total cpu time spent up to now is 63.6 secs Computing kpt #: 230 total cpu time spent up to now is 63.9 secs Computing kpt #: 231 total cpu time spent up to now is 64.2 secs Computing kpt #: 232 total cpu time spent up to now is 64.4 secs Computing kpt #: 233 total cpu time spent up to now is 64.7 secs Computing kpt #: 234 total cpu time spent up to now is 65.0 secs Computing kpt #: 235 total cpu time spent up to now is 65.3 secs Computing kpt #: 236 total cpu time spent up to now is 65.5 secs Computing kpt #: 237 total cpu time spent up to now is 65.8 secs Computing kpt #: 238 total cpu time spent up to now is 66.1 secs Computing kpt #: 239 total cpu time spent up to now is 66.3 secs Computing kpt #: 240 total cpu time spent up to now is 66.6 secs Computing kpt #: 241 total cpu time spent up to now is 66.9 secs Computing kpt #: 242 total cpu time spent up to now is 67.1 secs Computing kpt #: 243 total cpu time spent up to now is 67.4 secs Computing kpt #: 244 total cpu time spent up to now is 67.6 secs Computing kpt #: 245 total cpu time spent up to now is 67.9 secs Computing kpt #: 246 total cpu time spent up to now is 68.1 secs Computing kpt #: 247 total cpu time spent up to now is 68.3 secs Computing kpt #: 248 total cpu time spent up to now is 68.6 secs Computing kpt #: 249 total cpu time spent up to now is 68.8 secs Computing kpt #: 250 total cpu time spent up to now is 69.1 secs Computing kpt #: 251 total cpu time spent up to now is 69.3 secs Computing kpt #: 252 total cpu time spent up to now is 69.6 secs Computing kpt #: 253 total cpu time spent up to now is 69.8 secs Computing kpt #: 254 total cpu time spent up to now is 70.1 secs Computing kpt #: 255 total cpu time spent up to now is 70.5 secs Computing kpt #: 256 total cpu time spent up to now is 70.7 secs Computing kpt #: 257 total cpu time spent up to now is 71.0 secs Computing kpt #: 258 total cpu time spent up to now is 71.3 secs Computing kpt #: 259 total cpu time spent up to now is 71.5 secs Computing kpt #: 260 total cpu time spent up to now is 71.8 secs Computing kpt #: 261 total cpu time spent up to now is 72.1 secs Computing kpt #: 262 total cpu time spent up to now is 72.3 secs Computing kpt #: 263 total cpu time spent up to now is 72.6 secs Computing kpt #: 264 total cpu time spent up to now is 72.9 secs Computing kpt #: 265 total cpu time spent up to now is 73.2 secs Computing kpt #: 266 total cpu time spent up to now is 73.5 secs Computing kpt #: 267 total cpu time spent up to now is 73.8 secs Computing kpt #: 268 total cpu time spent up to now is 74.1 secs ethr = 4.17E-08, avg # of iterations = 17.6 total cpu time spent up to now is 74.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5619 PWs) bands (ev): -13.5096 -13.5096 -13.2415 -13.2415 -7.8406 -7.8406 -7.6253 -7.6253 -6.8521 -6.8521 -6.4815 -6.4815 -6.0133 -6.0133 -5.8201 -5.8201 -5.7031 -5.7031 -5.6819 -5.6819 -4.4092 -4.4092 -4.1773 -4.1773 1.7506 1.7506 2.6371 2.6371 4.3932 4.3932 4.8182 4.8182 k = 0.0000 0.0000 0.0203 ( 5615 PWs) bands (ev): -13.5093 -13.5093 -13.2416 -13.2416 -7.8414 -7.8414 -7.6261 -7.6261 -6.8529 -6.8529 -6.4818 -6.4818 -6.0113 -6.0113 -5.8203 -5.8203 -5.7029 -5.7029 -5.6807 -5.6807 -4.4090 -4.4090 -4.1774 -4.1774 1.7510 1.7510 2.6362 2.6362 4.3927 4.3927 4.8195 4.8195 k = 0.0000 0.0000 0.0406 ( 5609 PWs) bands (ev): -13.5086 -13.5086 -13.2420 -13.2420 -7.8438 -7.8438 -7.6285 -7.6285 -6.8554 -6.8554 -6.4826 -6.4826 -6.0055 -6.0055 -5.8209 -5.8209 -5.7023 -5.7023 -5.6769 -5.6769 -4.4084 -4.4084 -4.1777 -4.1777 1.7522 1.7522 2.6337 2.6337 4.3910 4.3910 4.8236 4.8236 k = 0.0000 0.0000 0.0609 ( 5610 PWs) bands (ev): -13.5074 -13.5074 -13.2427 -13.2427 -7.8476 -7.8476 -7.6326 -7.6326 -6.8592 -6.8592 -6.4840 -6.4840 -5.9961 -5.9961 -5.8219 -5.8219 -5.7013 -5.7013 -5.6708 -5.6708 -4.4074 -4.4074 -4.1782 -4.1782 1.7542 1.7542 2.6295 2.6295 4.3882 4.3882 4.8303 4.8303 k = 0.0000 0.0000 0.0812 ( 5612 PWs) bands (ev): -13.5057 -13.5057 -13.2437 -13.2437 -7.8529 -7.8529 -7.6382 -7.6382 -6.8641 -6.8641 -6.4860 -6.4860 -5.9836 -5.9836 -5.8232 -5.8232 -5.6997 -5.6997 -5.6624 -5.6624 -4.4059 -4.4059 -4.1789 -4.1789 1.7570 1.7570 2.6237 2.6237 4.3845 4.3845 4.8398 4.8398 k = 0.0000 0.0000 0.1015 ( 5612 PWs) bands (ev): -13.5035 -13.5035 -13.2449 -13.2449 -7.8595 -7.8595 -7.6455 -7.6455 -6.8698 -6.8698 -6.4886 -6.4886 -5.9684 -5.9684 -5.8248 -5.8248 -5.6975 -5.6975 -5.6518 -5.6518 -4.4041 -4.4041 -4.1798 -4.1798 1.7607 1.7607 2.6162 2.6162 4.3801 4.3801 4.8520 4.8520 k = 0.0000 0.0000 0.1218 ( 5608 PWs) bands (ev): -13.5009 -13.5009 -13.2464 -13.2464 -7.8673 -7.8673 -7.6544 -7.6544 -6.8758 -6.8758 -6.4917 -6.4917 -5.9513 -5.9513 -5.8266 -5.8266 -5.6944 -5.6944 -5.6394 -5.6394 -4.4018 -4.4018 -4.1810 -4.1810 1.7653 1.7653 2.6073 2.6073 4.3751 4.3751 4.8668 4.8668 k = 0.0000 0.0000 0.1421 ( 5602 PWs) bands (ev): -13.4978 -13.4978 -13.2482 -13.2482 -7.8761 -7.8761 -7.6648 -7.6648 -6.8817 -6.8817 -6.4955 -6.4955 -5.9329 -5.9329 -5.8287 -5.8287 -5.6901 -5.6901 -5.6251 -5.6251 -4.3991 -4.3991 -4.1822 -4.1822 1.7708 1.7708 2.5968 2.5968 4.3697 4.3697 4.8843 4.8843 k = 0.0000 0.0000 0.1623 ( 5598 PWs) bands (ev): -13.4943 -13.4943 -13.2503 -13.2503 -7.8858 -7.8858 -7.6767 -7.6767 -6.8872 -6.8872 -6.4999 -6.4999 -5.9142 -5.9142 -5.8309 -5.8309 -5.6843 -5.6843 -5.6094 -5.6094 -4.3959 -4.3959 -4.1837 -4.1837 1.7771 1.7771 2.5850 2.5850 4.3641 4.3641 4.9044 4.9044 k = 0.0000 0.0000 0.1826 ( 5591 PWs) bands (ev): -13.4903 -13.4903 -13.2527 -13.2527 -7.8961 -7.8961 -7.6900 -7.6900 -6.8920 -6.8920 -6.5050 -6.5050 -5.8960 -5.8960 -5.8333 -5.8333 -5.6766 -5.6766 -5.5925 -5.5925 -4.3923 -4.3923 -4.1854 -4.1854 1.7845 1.7845 2.5718 2.5718 4.3586 4.3586 4.9271 4.9271 k = 0.0000 0.0000 0.2029 ( 5583 PWs) bands (ev): -13.4860 -13.4860 -13.2553 -13.2553 -7.9070 -7.9070 -7.7046 -7.7046 -6.8957 -6.8957 -6.5107 -6.5107 -5.8791 -5.8791 -5.8357 -5.8357 -5.6667 -5.6667 -5.5746 -5.5746 -4.3883 -4.3883 -4.1872 -4.1872 1.7928 1.7928 2.5573 2.5573 4.3532 4.3532 4.9524 4.9524 k = 0.0000 0.0000 0.2232 ( 5590 PWs) bands (ev): -13.4812 -13.4812 -13.2582 -13.2582 -7.9181 -7.9181 -7.7204 -7.7204 -6.8982 -6.8982 -6.5172 -6.5172 -5.8641 -5.8641 -5.8381 -5.8381 -5.6542 -5.6542 -5.5559 -5.5559 -4.3839 -4.3839 -4.1892 -4.1892 1.8020 1.8020 2.5417 2.5417 4.3482 4.3482 4.9802 4.9802 k = 0.0000 0.0000 0.2435 ( 5592 PWs) bands (ev): -13.4761 -13.4761 -13.2615 -13.2615 -7.9294 -7.9294 -7.7371 -7.7371 -6.8994 -6.8994 -6.5244 -6.5244 -5.8516 -5.8516 -5.8404 -5.8404 -5.6390 -5.6390 -5.5369 -5.5369 -4.3790 -4.3790 -4.1913 -4.1913 1.8124 1.8124 2.5250 2.5250 4.3438 4.3438 5.0105 5.0105 k = 0.0000 0.0000 0.2638 ( 5594 PWs) bands (ev): -13.4707 -13.4707 -13.2650 -13.2650 -7.9406 -7.9406 -7.7547 -7.7547 -6.8991 -6.8991 -6.5322 -6.5322 -5.8427 -5.8427 -5.8416 -5.8416 -5.6214 -5.6214 -5.5176 -5.5176 -4.3737 -4.3737 -4.1936 -4.1936 1.8238 1.8238 2.5073 2.5073 4.3400 4.3400 5.0430 5.0430 k = 0.0000 0.0000 0.2841 ( 5588 PWs) bands (ev): -13.4649 -13.4649 -13.2688 -13.2688 -7.9515 -7.9515 -7.7728 -7.7728 -6.8974 -6.8974 -6.5408 -6.5408 -5.8448 -5.8448 -5.8342 -5.8342 -5.6016 -5.6016 -5.4984 -5.4984 -4.3680 -4.3680 -4.1961 -4.1961 1.8362 1.8362 2.4886 2.4886 4.3371 4.3371 5.0777 5.0777 k = 0.0000 0.0000 0.3044 ( 5586 PWs) bands (ev): -13.4588 -13.4588 -13.2729 -13.2729 -7.9620 -7.9620 -7.7914 -7.7914 -6.8942 -6.8942 -6.5502 -6.5502 -5.8467 -5.8467 -5.8288 -5.8288 -5.5804 -5.5804 -5.4796 -5.4796 -4.3619 -4.3619 -4.1987 -4.1987 1.8497 1.8497 2.4690 2.4690 4.3353 4.3353 5.1137 5.1137 k = 0.0000 0.0000 0.3247 ( 5590 PWs) bands (ev): -13.4525 -13.4525 -13.2773 -13.2773 -7.9720 -7.9720 -7.8103 -7.8103 -6.8896 -6.8896 -6.5602 -6.5602 -5.8483 -5.8483 -5.8253 -5.8253 -5.5582 -5.5582 -5.4613 -5.4613 -4.3555 -4.3555 -4.2015 -4.2015 1.8644 1.8644 2.4487 2.4487 4.3346 4.3346 5.1476 5.1476 k = 0.0000 0.0000 0.3450 ( 5586 PWs) bands (ev): -13.4459 -13.4459 -13.2820 -13.2820 -7.9812 -7.9812 -7.8291 -7.8291 -6.8836 -6.8836 -6.5709 -6.5709 -5.8497 -5.8497 -5.8233 -5.8233 -5.5358 -5.5358 -5.4439 -5.4439 -4.3488 -4.3488 -4.2045 -4.2045 1.8801 1.8801 2.4276 2.4276 4.3352 4.3352 5.1437 5.1437 k = 0.0000 0.0000 0.3653 ( 5583 PWs) bands (ev): -13.4390 -13.4390 -13.2869 -13.2869 -7.9896 -7.9896 -7.8478 -7.8478 -6.8763 -6.8763 -6.5823 -6.5823 -5.8508 -5.8508 -5.8224 -5.8224 -5.5134 -5.5134 -5.4274 -5.4274 -4.3417 -4.3417 -4.2077 -4.2077 1.8968 1.8968 2.4058 2.4058 4.3373 4.3373 5.0859 5.0859 k = 0.0000 0.0000 0.3856 ( 5582 PWs) bands (ev): -13.4320 -13.4320 -13.2922 -13.2922 -7.9970 -7.9970 -7.8662 -7.8662 -6.8679 -6.8679 -6.5944 -6.5944 -5.8516 -5.8516 -5.8224 -5.8224 -5.4916 -5.4916 -5.4122 -5.4122 -4.3345 -4.3345 -4.2111 -4.2111 1.9146 1.9146 2.3834 2.3834 4.3412 4.3412 5.0220 5.0220 k = 0.0000 0.0000 0.4059 ( 5580 PWs) bands (ev): -13.4248 -13.4248 -13.2976 -13.2976 -8.0033 -8.0033 -7.8840 -7.8840 -6.8583 -6.8583 -6.6070 -6.6070 -5.8520 -5.8520 -5.8232 -5.8232 -5.4707 -5.4707 -5.3983 -5.3983 -4.3270 -4.3270 -4.2147 -4.2147 1.9335 1.9335 2.3604 2.3604 4.3470 4.3470 4.9588 4.9588 k = 0.0000 0.0000 0.4262 ( 5573 PWs) bands (ev): -13.4175 -13.4175 -13.3034 -13.3034 -8.0084 -8.0084 -7.9011 -7.9011 -6.8476 -6.8476 -6.6202 -6.6202 -5.8521 -5.8521 -5.8244 -5.8244 -5.4510 -5.4510 -5.3860 -5.3860 -4.3194 -4.3194 -4.2186 -4.2186 1.9533 1.9533 2.3369 2.3369 4.3549 4.3549 4.8977 4.8977 k = 0.0000 0.0000 0.4464 ( 5584 PWs) bands (ev): -13.4100 -13.4100 -13.3094 -13.3094 -8.0123 -8.0123 -7.9175 -7.9175 -6.8361 -6.8361 -6.6340 -6.6340 -5.8518 -5.8518 -5.8261 -5.8261 -5.4326 -5.4326 -5.3754 -5.3754 -4.3117 -4.3117 -4.2227 -4.2227 1.9740 1.9740 2.3129 2.3129 4.3651 4.3651 4.8390 4.8390 k = 0.0000 0.0000 0.4667 ( 5582 PWs) bands (ev): -13.4025 -13.4025 -13.3157 -13.3157 -8.0148 -8.0148 -7.9328 -7.9328 -6.8238 -6.8238 -6.6481 -6.6481 -5.8512 -5.8512 -5.8280 -5.8280 -5.4158 -5.4158 -5.3665 -5.3665 -4.3040 -4.3040 -4.2272 -4.2272 1.9956 1.9956 2.2885 2.2885 4.3779 4.3779 4.7832 4.7832 k = 0.0000 0.0000 0.4870 ( 5571 PWs) bands (ev): -13.3949 -13.3949 -13.3221 -13.3221 -8.0159 -8.0159 -7.9471 -7.9471 -6.8107 -6.8107 -6.6627 -6.6627 -5.8503 -5.8503 -5.8302 -5.8302 -5.4007 -5.4007 -5.3594 -5.3594 -4.2964 -4.2964 -4.2319 -4.2319 2.0179 2.0179 2.2638 2.2638 4.3934 4.3934 4.7305 4.7305 k = 0.0000 0.0000 0.5073 ( 5570 PWs) bands (ev): -13.3873 -13.3873 -13.3288 -13.3288 -8.0156 -8.0156 -7.9603 -7.9603 -6.7971 -6.7971 -6.6775 -6.6775 -5.8491 -5.8491 -5.8325 -5.8325 -5.3875 -5.3875 -5.3543 -5.3543 -4.2888 -4.2888 -4.2369 -4.2369 2.0410 2.0410 2.2389 2.2389 4.4119 4.4119 4.6810 4.6810 k = 0.0000 0.0000 0.5276 ( 5575 PWs) bands (ev): -13.3797 -13.3797 -13.3356 -13.3356 -8.0139 -8.0139 -7.9722 -7.9722 -6.7829 -6.7829 -6.6926 -6.6926 -5.8476 -5.8476 -5.8349 -5.8349 -5.3762 -5.3762 -5.3513 -5.3513 -4.2814 -4.2814 -4.2423 -4.2423 2.0646 2.0646 2.2138 2.2138 4.4335 4.4335 4.6350 4.6350 k = 0.0000 0.0000 0.5479 ( 5575 PWs) bands (ev): -13.3721 -13.3721 -13.3427 -13.3427 -8.0106 -8.0106 -7.9827 -7.9827 -6.7683 -6.7683 -6.7078 -6.7078 -5.8459 -5.8459 -5.8373 -5.8373 -5.3669 -5.3669 -5.3502 -5.3502 -4.2742 -4.2742 -4.2481 -4.2481 2.0888 2.0888 2.1886 2.1886 4.4583 4.4583 4.5926 4.5926 k = 0.0000 0.0000 0.5682 ( 5582 PWs) bands (ev): -13.3646 -13.3646 -13.3499 -13.3499 -8.0058 -8.0058 -7.9919 -7.9919 -6.7534 -6.7534 -6.7231 -6.7231 -5.8440 -5.8440 -5.8396 -5.8396 -5.3596 -5.3596 -5.3513 -5.3513 -4.2672 -4.2672 -4.2541 -4.2541 2.1134 2.1134 2.1634 2.1634 4.4866 4.4866 4.5537 4.5537 k = 0.0000 0.0000 0.5885 ( 5590 PWs) bands (ev): -13.3572 -13.3572 -13.3572 -13.3572 -7.9996 -7.9996 -7.9996 -7.9996 -6.7383 -6.7383 -6.7383 -6.7383 -5.8418 -5.8418 -5.8418 -5.8418 -5.3544 -5.3544 -5.3544 -5.3544 -4.2605 -4.2605 -4.2605 -4.2605 2.1383 2.1383 2.1383 2.1383 4.5183 4.5183 4.5183 4.5183 k = 0.0000 0.0000 0.5885 ( 5590 PWs) bands (ev): -13.3572 -13.3572 -13.3572 -13.3572 -7.9996 -7.9996 -7.9996 -7.9996 -6.7383 -6.7383 -6.7383 -6.7383 -5.8418 -5.8418 -5.8418 -5.8418 -5.3544 -5.3544 -5.3544 -5.3544 -4.2605 -4.2605 -4.2605 -4.2605 2.1383 2.1383 2.1383 2.1383 4.5183 4.5183 4.5183 4.5183 k = 0.0000 0.0204 0.5885 ( 5572 PWs) bands (ev): -13.3575 -13.3575 -13.3565 -13.3565 -8.0023 -8.0023 -7.9962 -7.9962 -6.7413 -6.7413 -6.7351 -6.7351 -5.8430 -5.8430 -5.8426 -5.8426 -5.3583 -5.3583 -5.3503 -5.3503 -4.2628 -4.2628 -4.2591 -4.2591 2.1329 2.1329 2.1427 2.1427 4.5068 4.5068 4.5324 4.5324 k = 0.0000 0.0409 0.5885 ( 5576 PWs) bands (ev): -13.3576 -13.3576 -13.3555 -13.3555 -8.0046 -8.0046 -7.9924 -7.9924 -6.7441 -6.7441 -6.7317 -6.7317 -5.8460 -5.8460 -5.8453 -5.8453 -5.3620 -5.3620 -5.3460 -5.3460 -4.2660 -4.2660 -4.2585 -4.2585 2.1266 2.1266 2.1461 2.1461 4.4980 4.4980 4.5487 4.5487 k = 0.0000 0.0613 0.5885 ( 5584 PWs) bands (ev): -13.3574 -13.3574 -13.3542 -13.3542 -8.0063 -8.0063 -7.9880 -7.9880 -6.7468 -6.7468 -6.7280 -6.7280 -5.8508 -5.8508 -5.8499 -5.8499 -5.3655 -5.3655 -5.3416 -5.3416 -4.2700 -4.2700 -4.2588 -4.2588 2.1192 2.1192 2.1486 2.1486 4.4922 4.4922 4.5669 4.5669 k = 0.0000 0.0818 0.5885 ( 5588 PWs) bands (ev): -13.3568 -13.3568 -13.3526 -13.3526 -8.0075 -8.0075 -7.9830 -7.9830 -6.7493 -6.7493 -6.7242 -6.7242 -5.8572 -5.8572 -5.8563 -5.8563 -5.3688 -5.3688 -5.3371 -5.3371 -4.2748 -4.2748 -4.2600 -4.2600 2.1108 2.1108 2.1502 2.1502 4.4896 4.4896 4.5867 4.5867 k = 0.0000 0.1022 0.5885 ( 5592 PWs) bands (ev): -13.3560 -13.3560 -13.3507 -13.3507 -8.0082 -8.0082 -7.9775 -7.9775 -6.7517 -6.7517 -6.7201 -6.7201 -5.8651 -5.8651 -5.8646 -5.8646 -5.3720 -5.3720 -5.3325 -5.3325 -4.2804 -4.2804 -4.2621 -4.2621 2.1015 2.1015 2.1509 2.1509 4.4902 4.4902 4.6077 4.6077 k = 0.0000 0.1226 0.5885 ( 5591 PWs) bands (ev): -13.3549 -13.3549 -13.3484 -13.3484 -8.0085 -8.0085 -7.9715 -7.9715 -6.7540 -6.7540 -6.7158 -6.7158 -5.8746 -5.8746 -5.8744 -5.8744 -5.3751 -5.3751 -5.3280 -5.3280 -4.2868 -4.2868 -4.2651 -4.2651 2.0911 2.0911 2.1508 2.1508 4.4943 4.4943 4.6295 4.6295 k = 0.0000 0.1431 0.5885 ( 5591 PWs) bands (ev): -13.3536 -13.3536 -13.3459 -13.3459 -8.0083 -8.0083 -7.9650 -7.9650 -6.7562 -6.7562 -6.7113 -6.7113 -5.8861 -5.8861 -5.8848 -5.8848 -5.3781 -5.3781 -5.3235 -5.3235 -4.2939 -4.2939 -4.2689 -4.2689 2.0799 2.0799 2.1499 2.1499 4.5019 4.5019 4.6518 4.6518 k = 0.0000 0.1635 0.5885 ( 5594 PWs) bands (ev): -13.3520 -13.3520 -13.3430 -13.3430 -8.0076 -8.0076 -7.9579 -7.9579 -6.7584 -6.7584 -6.7065 -6.7065 -5.8992 -5.8992 -5.8962 -5.8962 -5.3811 -5.3811 -5.3192 -5.3192 -4.3018 -4.3018 -4.2735 -4.2735 2.0677 2.0677 2.1481 2.1481 4.5128 4.5128 4.6739 4.6739 k = 0.0000 0.1840 0.5885 ( 5598 PWs) bands (ev): -13.3503 -13.3503 -13.3399 -13.3399 -8.0066 -8.0066 -7.9504 -7.9504 -6.7606 -6.7606 -6.7016 -6.7016 -5.9135 -5.9135 -5.9084 -5.9084 -5.3841 -5.3841 -5.3151 -5.3151 -4.3105 -4.3105 -4.2790 -4.2790 2.0547 2.0547 2.1456 2.1456 4.5273 4.5273 4.6956 4.6956 k = 0.0000 0.2044 0.5885 ( 5610 PWs) bands (ev): -13.3483 -13.3483 -13.3365 -13.3365 -8.0051 -8.0051 -7.9425 -7.9425 -6.7628 -6.7628 -6.6966 -6.6966 -5.9290 -5.9290 -5.9211 -5.9211 -5.3873 -5.3873 -5.3112 -5.3112 -4.3198 -4.3198 -4.2853 -4.2853 2.0410 2.0410 2.1423 2.1423 4.5450 4.5450 4.7164 4.7164 k = 0.0000 0.2248 0.5885 ( 5603 PWs) bands (ev): -13.3462 -13.3462 -13.3328 -13.3328 -8.0033 -8.0033 -7.9341 -7.9341 -6.7650 -6.7650 -6.6913 -6.6913 -5.9455 -5.9455 -5.9343 -5.9343 -5.3905 -5.3905 -5.3077 -5.3077 -4.3298 -4.3298 -4.2923 -4.2923 2.0266 2.0266 2.1383 2.1383 4.5660 4.5660 4.7357 4.7357 k = 0.0000 0.2453 0.5885 ( 5605 PWs) bands (ev): -13.3440 -13.3440 -13.3290 -13.3290 -8.0011 -8.0011 -7.9254 -7.9254 -6.7673 -6.7673 -6.6859 -6.6859 -5.9627 -5.9627 -5.9476 -5.9476 -5.3939 -5.3939 -5.3044 -5.3044 -4.3404 -4.3404 -4.3000 -4.3000 2.0117 2.0117 2.1336 2.1336 4.5900 4.5900 4.7532 4.7532 k = 0.0000 0.2657 0.5885 ( 5607 PWs) bands (ev): -13.3416 -13.3416 -13.3249 -13.3249 -7.9987 -7.9987 -7.9163 -7.9163 -6.7697 -6.7697 -6.6805 -6.6805 -5.9806 -5.9806 -5.9610 -5.9610 -5.3974 -5.3974 -5.3016 -5.3016 -4.3515 -4.3515 -4.3084 -4.3084 1.9963 1.9963 2.1282 2.1282 4.6169 4.6169 4.7684 4.7684 k = 0.0000 0.2862 0.5885 ( 5610 PWs) bands (ev): -13.3391 -13.3391 -13.3206 -13.3206 -7.9960 -7.9960 -7.9068 -7.9068 -6.7722 -6.7722 -6.6750 -6.6750 -5.9990 -5.9990 -5.9743 -5.9743 -5.4012 -5.4012 -5.2991 -5.2991 -4.3632 -4.3632 -4.3173 -4.3173 1.9806 1.9806 2.1222 2.1222 4.6462 4.6462 4.7808 4.7808 k = 0.0000 0.3066 0.5885 ( 5612 PWs) bands (ev): -13.3366 -13.3366 -13.3161 -13.3161 -7.9931 -7.9931 -7.8971 -7.8971 -6.7748 -6.7748 -6.6695 -6.6695 -6.0176 -6.0176 -5.9874 -5.9874 -5.4052 -5.4052 -5.2970 -5.2970 -4.3753 -4.3753 -4.3268 -4.3268 1.9647 1.9647 2.1155 2.1155 4.6778 4.6778 4.7901 4.7901 k = 0.0000 0.3270 0.5885 ( 5608 PWs) bands (ev): -13.3341 -13.3341 -13.3115 -13.3115 -7.9899 -7.9899 -7.8872 -7.8872 -6.7775 -6.7775 -6.6640 -6.6640 -6.0364 -6.0364 -6.0000 -6.0000 -5.4094 -5.4094 -5.2953 -5.2953 -4.3879 -4.3879 -4.3367 -4.3367 1.9488 1.9488 2.1082 2.1082 4.7112 4.7112 4.7960 4.7960 k = 0.0000 0.3475 0.5885 ( 5614 PWs) bands (ev): -13.3316 -13.3316 -13.3068 -13.3068 -7.9865 -7.9865 -7.8771 -7.8771 -6.7803 -6.7803 -6.6587 -6.6587 -6.0550 -6.0550 -6.0122 -6.0122 -5.4138 -5.4138 -5.2941 -5.2941 -4.4008 -4.4008 -4.3470 -4.3470 1.9329 1.9329 2.1004 2.1004 4.7460 4.7460 4.7983 4.7983 k = 0.0000 0.3679 0.5885 ( 5621 PWs) bands (ev): -13.3292 -13.3292 -13.3019 -13.3019 -7.9830 -7.9830 -7.8669 -7.8669 -6.7833 -6.7833 -6.6535 -6.6535 -6.0733 -6.0733 -6.0239 -6.0239 -5.4185 -5.4185 -5.2933 -5.2933 -4.4139 -4.4139 -4.3576 -4.3576 1.9172 1.9172 2.0920 2.0920 4.7817 4.7817 4.7967 4.7967 k = 0.0000 0.3883 0.5885 ( 5618 PWs) bands (ev): -13.3268 -13.3268 -13.2970 -13.2970 -7.9792 -7.9792 -7.8567 -7.8567 -6.7864 -6.7864 -6.6485 -6.6485 -6.0912 -6.0912 -6.0349 -6.0349 -5.4233 -5.4233 -5.2929 -5.2929 -4.4273 -4.4273 -4.3683 -4.3683 1.9019 1.9019 2.0831 2.0831 4.7914 4.7914 4.8177 4.8177 k = 0.0000 0.4088 0.5885 ( 5618 PWs) bands (ev): -13.3245 -13.3245 -13.2920 -13.2920 -7.9753 -7.9753 -7.8464 -7.8464 -6.7895 -6.7895 -6.6438 -6.6438 -6.1084 -6.1084 -6.0452 -6.0452 -5.4283 -5.4283 -5.2929 -5.2929 -4.4407 -4.4407 -4.3792 -4.3792 1.8871 1.8871 2.0736 2.0736 4.7826 4.7826 4.8531 4.8531 k = 0.0000 0.4292 0.5885 ( 5613 PWs) bands (ev): -13.3223 -13.3223 -13.2870 -13.2870 -7.9713 -7.9713 -7.8362 -7.8362 -6.7928 -6.7928 -6.6394 -6.6394 -6.1248 -6.1248 -6.0548 -6.0548 -5.4335 -5.4335 -5.2934 -5.2934 -4.4542 -4.4542 -4.3900 -4.3900 1.8729 1.8729 2.0638 2.0638 4.7704 4.7704 4.8874 4.8874 k = 0.0000 0.4497 0.5885 ( 5612 PWs) bands (ev): -13.3204 -13.3204 -13.2820 -13.2820 -7.9670 -7.9670 -7.8261 -7.8261 -6.7961 -6.7961 -6.6355 -6.6355 -6.1401 -6.1401 -6.0637 -6.0637 -5.4388 -5.4388 -5.2942 -5.2942 -4.4676 -4.4676 -4.4008 -4.4008 1.8594 1.8594 2.0535 2.0535 4.7553 4.7553 4.9194 4.9194 k = 0.0000 0.4701 0.5885 ( 5616 PWs) bands (ev): -13.3186 -13.3186 -13.2770 -13.2770 -7.9627 -7.9627 -7.8162 -7.8162 -6.7996 -6.7996 -6.6320 -6.6320 -6.1543 -6.1543 -6.0719 -6.0719 -5.4443 -5.4443 -5.2955 -5.2955 -4.4809 -4.4809 -4.4113 -4.4113 1.8468 1.8468 2.0428 2.0428 4.7377 4.7377 4.9482 4.9482 k = 0.0000 0.4905 0.5885 ( 5623 PWs) bands (ev): -13.3171 -13.3171 -13.2721 -13.2721 -7.9582 -7.9582 -7.8066 -7.8066 -6.8031 -6.8031 -6.6290 -6.6290 -6.1672 -6.1672 -6.0794 -6.0794 -5.4499 -5.4499 -5.2972 -5.2972 -4.4940 -4.4940 -4.4215 -4.4215 1.8352 1.8352 2.0317 2.0317 4.7183 4.7183 4.9728 4.9728 k = 0.0000 0.5110 0.5885 ( 5627 PWs) bands (ev): -13.3158 -13.3158 -13.2673 -13.2673 -7.9536 -7.9536 -7.7972 -7.7972 -6.8066 -6.8066 -6.6266 -6.6266 -6.1787 -6.1787 -6.0861 -6.0861 -5.4556 -5.4556 -5.2993 -5.2993 -4.5067 -4.5067 -4.4313 -4.4313 1.8246 1.8246 2.0203 2.0203 4.6975 4.6975 4.9922 4.9922 k = 0.0000 0.5314 0.5885 ( 5620 PWs) bands (ev): -13.3148 -13.3148 -13.2625 -13.2625 -7.9487 -7.9487 -7.7882 -7.7882 -6.8102 -6.8102 -6.6246 -6.6246 -6.1887 -6.1887 -6.0921 -6.0921 -5.4613 -5.4613 -5.3017 -5.3017 -4.5190 -4.5190 -4.4406 -4.4406 1.8152 1.8152 2.0087 2.0087 4.6758 4.6758 5.0056 5.0056 k = 0.0000 0.5519 0.5885 ( 5624 PWs) bands (ev): -13.3140 -13.3140 -13.2579 -13.2579 -7.9436 -7.9436 -7.7796 -7.7796 -6.8139 -6.8139 -6.6233 -6.6233 -6.1970 -6.1970 -6.0975 -6.0975 -5.4670 -5.4670 -5.3045 -5.3045 -4.5308 -4.5308 -4.4493 -4.4493 1.8071 1.8071 1.9968 1.9968 4.6539 4.6539 5.0127 5.0127 k = 0.0000 0.5723 0.5885 ( 5624 PWs) bands (ev): -13.3136 -13.3136 -13.2535 -13.2535 -7.9384 -7.9384 -7.7716 -7.7716 -6.8176 -6.8176 -6.6224 -6.6224 -6.2038 -6.2038 -6.1022 -6.1022 -5.4728 -5.4728 -5.3077 -5.3077 -4.5421 -4.5421 -4.4573 -4.4573 1.8003 1.8003 1.9846 1.9846 4.6321 4.6321 5.0135 5.0135 k = 0.0000 0.5927 0.5885 ( 5624 PWs) bands (ev): -13.3136 -13.3136 -13.2492 -13.2492 -7.9328 -7.9328 -7.7641 -7.7641 -6.8215 -6.8215 -6.6220 -6.6220 -6.2089 -6.2089 -6.1063 -6.1063 -5.4785 -5.4785 -5.3112 -5.3112 -4.5526 -4.5526 -4.4646 -4.4646 1.7949 1.7949 1.9723 1.9723 4.6109 4.6109 5.0083 5.0083 k = 0.0000 0.6132 0.5885 ( 5622 PWs) bands (ev): -13.3139 -13.3139 -13.2452 -13.2452 -7.9270 -7.9270 -7.7571 -7.7571 -6.8254 -6.8254 -6.6220 -6.6220 -6.2124 -6.2124 -6.1098 -6.1098 -5.4843 -5.4843 -5.3150 -5.3150 -4.5624 -4.5624 -4.4709 -4.4709 1.7911 1.7911 1.9599 1.9599 4.5908 4.5908 4.9977 4.9977 k = 0.0000 0.6336 0.5885 ( 5628 PWs) bands (ev): -13.3146 -13.3146 -13.2413 -13.2413 -7.9210 -7.9210 -7.7509 -7.7509 -6.8294 -6.8294 -6.6223 -6.6223 -6.2144 -6.2144 -6.1127 -6.1127 -5.4900 -5.4900 -5.3191 -5.3191 -4.5714 -4.5714 -4.4764 -4.4764 1.7888 1.7888 1.9474 1.9474 4.5720 4.5720 4.9827 4.9827 k = 0.0000 0.6336 0.5885 ( 5628 PWs) bands (ev): -13.3146 -13.3146 -13.2413 -13.2413 -7.9210 -7.9210 -7.7509 -7.7509 -6.8294 -6.8294 -6.6223 -6.6223 -6.2144 -6.2144 -6.1127 -6.1127 -5.4900 -5.4900 -5.3191 -5.3191 -4.5714 -4.5714 -4.4764 -4.4764 1.7888 1.7888 1.9474 1.9474 4.5720 4.5720 4.9827 4.9827 k = 0.0000 0.6389 0.5690 ( 5626 PWs) bands (ev): -13.3127 -13.3127 -13.2437 -13.2437 -7.9098 -7.9098 -7.7414 -7.7414 -6.8292 -6.8292 -6.6280 -6.6280 -6.2245 -6.2245 -6.1226 -6.1226 -5.4938 -5.4938 -5.3316 -5.3316 -4.5592 -4.5592 -4.4689 -4.4689 1.7848 1.7848 1.9545 1.9545 4.5445 4.5445 4.9535 4.9535 k = 0.0000 0.6441 0.5496 ( 5627 PWs) bands (ev): -13.3109 -13.3109 -13.2460 -13.2460 -7.8972 -7.8972 -7.7314 -7.7314 -6.8293 -6.8293 -6.6342 -6.6342 -6.2346 -6.2346 -6.1328 -6.1328 -5.4983 -5.4983 -5.3451 -5.3451 -4.5465 -4.5465 -4.4610 -4.4610 1.7819 1.7819 1.9610 1.9610 4.5171 4.5171 4.9204 4.9204 k = 0.0000 0.6494 0.5301 ( 5622 PWs) bands (ev): -13.3092 -13.3092 -13.2485 -13.2485 -7.8833 -7.8833 -7.7209 -7.7209 -6.8297 -6.8297 -6.6408 -6.6408 -6.2445 -6.2445 -6.1431 -6.1431 -5.5033 -5.5033 -5.3595 -5.3595 -4.5334 -4.5334 -4.4528 -4.4528 1.7801 1.7801 1.9669 1.9669 4.4904 4.4904 4.8844 4.8844 k = 0.0000 0.6546 0.5107 ( 5619 PWs) bands (ev): -13.3076 -13.3076 -13.2509 -13.2509 -7.8683 -7.8683 -7.7100 -7.7100 -6.8304 -6.8304 -6.6481 -6.6481 -6.2542 -6.2542 -6.1536 -6.1536 -5.5088 -5.5088 -5.3745 -5.3745 -4.5200 -4.5200 -4.4444 -4.4444 1.7795 1.7795 1.9721 1.9721 4.4646 4.4646 4.8467 4.8467 k = 0.0000 0.6599 0.4912 ( 5620 PWs) bands (ev): -13.3061 -13.3061 -13.2533 -13.2533 -7.8522 -7.8522 -7.6989 -7.6989 -6.8313 -6.8313 -6.6559 -6.6559 -6.2634 -6.2634 -6.1642 -6.1642 -5.5146 -5.5146 -5.3901 -5.3901 -4.5065 -4.5065 -4.4359 -4.4359 1.7801 1.7801 1.9765 1.9765 4.4403 4.4403 4.8081 4.8081 k = 0.0000 0.6651 0.4717 ( 5627 PWs) bands (ev): -13.3046 -13.3046 -13.2558 -13.2558 -7.8353 -7.8353 -7.6878 -7.6878 -6.8325 -6.8325 -6.6643 -6.6643 -6.2721 -6.2721 -6.1747 -6.1747 -5.5208 -5.5208 -5.4060 -5.4060 -4.4931 -4.4931 -4.4274 -4.4274 1.7821 1.7821 1.9800 1.9800 4.4176 4.4176 4.7690 4.7690 k = 0.0000 0.6704 0.4523 ( 5621 PWs) bands (ev): -13.3032 -13.3032 -13.2582 -13.2582 -7.8176 -7.8176 -7.6767 -7.6767 -6.8337 -6.8337 -6.6733 -6.6733 -6.2801 -6.2801 -6.1852 -6.1852 -5.5271 -5.5271 -5.4221 -5.4221 -4.4798 -4.4798 -4.4191 -4.4191 1.7853 1.7853 1.9826 1.9826 4.3968 4.3968 4.7302 4.7302 k = 0.0000 0.6756 0.4328 ( 5632 PWs) bands (ev): -13.3019 -13.3019 -13.2607 -13.2607 -7.7995 -7.7995 -7.6658 -7.6658 -6.8349 -6.8349 -6.6830 -6.6830 -6.2873 -6.2873 -6.1956 -6.1956 -5.5334 -5.5334 -5.4380 -5.4380 -4.4667 -4.4667 -4.4110 -4.4110 1.7899 1.7899 1.9841 1.9841 4.3783 4.3783 4.6920 4.6920 k = 0.0000 0.6809 0.4134 ( 5638 PWs) bands (ev): -13.3005 -13.3005 -13.2631 -13.2631 -7.7809 -7.7809 -7.6554 -7.6554 -6.8360 -6.8360 -6.6932 -6.6932 -6.2936 -6.2936 -6.2059 -6.2059 -5.5396 -5.5396 -5.4537 -5.4537 -4.4541 -4.4541 -4.4033 -4.4033 1.7957 1.7957 1.9845 1.9845 4.3622 4.3622 4.6548 4.6548 k = 0.0000 0.6861 0.3939 ( 5632 PWs) bands (ev): -13.2993 -13.2993 -13.2654 -13.2654 -7.7623 -7.7623 -7.6455 -7.6455 -6.8369 -6.8369 -6.7039 -6.7039 -6.2990 -6.2990 -6.2160 -6.2160 -5.5457 -5.5457 -5.4690 -5.4690 -4.4419 -4.4419 -4.3960 -4.3960 1.8027 1.8027 1.9837 1.9837 4.3487 4.3487 4.6189 4.6189 k = 0.0000 0.6914 0.3744 ( 5630 PWs) bands (ev): -13.2980 -13.2980 -13.2677 -13.2677 -7.7437 -7.7437 -7.6364 -7.6364 -6.8375 -6.8375 -6.7151 -6.7151 -6.3033 -6.3033 -6.2258 -6.2258 -5.5513 -5.5513 -5.4836 -5.4836 -4.4303 -4.4303 -4.3893 -4.3893 1.8108 1.8108 1.9817 1.9817 4.3378 4.3378 4.5844 4.5844 k = 0.0000 0.6966 0.3550 ( 5624 PWs) bands (ev): -13.2967 -13.2967 -13.2700 -13.2700 -7.7255 -7.7255 -7.6283 -7.6283 -6.8376 -6.8376 -6.7265 -6.7265 -6.3065 -6.3065 -6.2353 -6.2353 -5.5566 -5.5566 -5.4974 -5.4974 -4.4195 -4.4195 -4.3832 -4.3832 1.8200 1.8200 1.9784 1.9784 4.3298 4.3298 4.5517 4.5517 k = 0.0000 0.7019 0.3355 ( 5630 PWs) bands (ev): -13.2954 -13.2954 -13.2722 -13.2722 -7.7078 -7.7078 -7.6213 -7.6213 -6.8372 -6.8372 -6.7382 -6.7382 -6.3087 -6.3087 -6.2445 -6.2445 -5.5612 -5.5612 -5.5104 -5.5104 -4.4094 -4.4094 -4.3779 -4.3779 1.8300 1.8300 1.9739 1.9739 4.3245 4.3245 4.5209 4.5209 k = 0.0000 0.7071 0.3161 ( 5630 PWs) bands (ev): -13.2941 -13.2941 -13.2743 -13.2743 -7.6909 -7.6909 -7.6157 -7.6157 -6.8362 -6.8362 -6.7499 -6.7499 -6.3098 -6.3098 -6.2533 -6.2533 -5.5651 -5.5651 -5.5223 -5.5223 -4.4003 -4.4003 -4.3733 -4.3733 1.8408 1.8408 1.9682 1.9682 4.3221 4.3221 4.4920 4.4920 k = 0.0000 0.7124 0.2966 ( 5634 PWs) bands (ev): -13.2928 -13.2928 -13.2763 -13.2763 -7.6751 -7.6751 -7.6117 -7.6117 -6.8343 -6.8343 -6.7614 -6.7614 -6.3098 -6.3098 -6.2617 -6.2617 -5.5681 -5.5681 -5.5330 -5.5330 -4.3921 -4.3921 -4.3697 -4.3697 1.8523 1.8523 1.9613 1.9613 4.3225 4.3225 4.4652 4.4652 k = 0.0000 0.7176 0.2771 ( 5639 PWs) bands (ev): -13.2914 -13.2914 -13.2783 -13.2783 -7.6605 -7.6605 -7.6093 -7.6093 -6.8315 -6.8315 -6.7725 -6.7725 -6.3088 -6.3088 -6.2697 -6.2697 -5.5702 -5.5702 -5.5425 -5.5425 -4.3849 -4.3849 -4.3671 -4.3671 1.8641 1.8641 1.9533 1.9533 4.3256 4.3256 4.4405 4.4405 k = 0.0000 0.7229 0.2577 ( 5634 PWs) bands (ev): -13.2900 -13.2900 -13.2802 -13.2802 -7.6475 -7.6475 -7.6088 -7.6088 -6.8278 -6.8278 -6.7831 -6.7831 -6.3068 -6.3068 -6.2770 -6.2770 -5.5712 -5.5712 -5.5507 -5.5507 -4.3787 -4.3787 -4.3654 -4.3654 1.8762 1.8762 1.9443 1.9443 4.3314 4.3314 4.4180 4.4180 k = 0.0000 0.7281 0.2382 ( 5640 PWs) bands (ev): -13.2886 -13.2886 -13.2820 -13.2820 -7.6362 -7.6362 -7.6102 -7.6102 -6.8230 -6.8230 -6.7930 -6.7930 -6.3039 -6.3039 -6.2838 -6.2838 -5.5711 -5.5711 -5.5575 -5.5575 -4.3737 -4.3737 -4.3649 -4.3649 1.8884 1.8884 1.9344 1.9344 4.3398 4.3398 4.3977 4.3977 k = 0.0000 0.7334 0.2188 ( 5642 PWs) bands (ev): -13.2870 -13.2870 -13.2838 -13.2838 -7.6267 -7.6267 -7.6136 -7.6136 -6.8171 -6.8171 -6.8020 -6.8020 -6.3000 -6.3000 -6.2899 -6.2899 -5.5697 -5.5697 -5.5629 -5.5629 -4.3698 -4.3698 -4.3654 -4.3654 1.9005 1.9005 1.9236 1.9236 4.3507 4.3507 4.3797 4.3797 k = 0.0000 0.7386 0.1993 ( 5638 PWs) bands (ev): -13.2854 -13.2854 -13.2854 -13.2854 -7.6191 -7.6191 -7.6191 -7.6191 -6.8101 -6.8101 -6.8101 -6.8101 -6.2954 -6.2954 -6.2954 -6.2954 -5.5669 -5.5669 -5.5669 -5.5669 -4.3670 -4.3670 -4.3670 -4.3670 1.9123 1.9123 1.9123 1.9123 4.3640 4.3640 4.3640 4.3640 k = 0.0000 0.7386 0.1993 ( 5638 PWs) bands (ev): -13.2854 -13.2854 -13.2854 -13.2854 -7.6191 -7.6191 -7.6191 -7.6191 -6.8101 -6.8101 -6.8101 -6.8101 -6.2954 -6.2954 -6.2954 -6.2954 -5.5669 -5.5669 -5.5669 -5.5669 -4.3670 -4.3670 -4.3670 -4.3670 1.9123 1.9123 1.9123 1.9123 4.3640 4.3640 4.3640 4.3640 k = 0.0200 0.7386 0.1993 ( 5642 PWs) bands (ev): -13.2854 -13.2854 -13.2854 -13.2854 -7.6192 -7.6192 -7.6192 -7.6192 -6.8109 -6.8109 -6.8108 -6.8108 -6.2942 -6.2942 -6.2942 -6.2942 -5.5673 -5.5673 -5.5672 -5.5672 -4.3671 -4.3671 -4.3671 -4.3671 1.9125 1.9125 1.9125 1.9125 4.3647 4.3647 4.3647 4.3647 k = 0.0400 0.7386 0.1993 ( 5638 PWs) bands (ev): -13.2854 -13.2854 -13.2854 -13.2854 -7.6194 -7.6194 -7.6194 -7.6194 -6.8133 -6.8133 -6.8132 -6.8132 -6.2907 -6.2907 -6.2906 -6.2906 -5.5681 -5.5681 -5.5681 -5.5681 -4.3672 -4.3672 -4.3672 -4.3672 1.9130 1.9130 1.9130 1.9130 4.3669 4.3669 4.3669 4.3669 k = 0.0600 0.7386 0.1993 ( 5642 PWs) bands (ev): -13.2853 -13.2853 -13.2853 -13.2853 -7.6198 -7.6198 -7.6198 -7.6198 -6.8171 -6.8171 -6.8171 -6.8171 -6.2849 -6.2849 -6.2848 -6.2848 -5.5696 -5.5696 -5.5696 -5.5696 -4.3674 -4.3674 -4.3673 -4.3673 1.9139 1.9139 1.9139 1.9139 4.3705 4.3705 4.3705 4.3705 k = 0.0800 0.7386 0.1993 ( 5640 PWs) bands (ev): -13.2853 -13.2853 -13.2853 -13.2853 -7.6203 -7.6203 -7.6203 -7.6203 -6.8223 -6.8223 -6.8222 -6.8222 -6.2771 -6.2771 -6.2770 -6.2770 -5.5716 -5.5716 -5.5716 -5.5716 -4.3676 -4.3676 -4.3676 -4.3676 1.9151 1.9151 1.9151 1.9151 4.3755 4.3755 4.3755 4.3755 k = 0.1000 0.7386 0.1993 ( 5634 PWs) bands (ev): -13.2852 -13.2852 -13.2852 -13.2852 -7.6210 -7.6210 -7.6210 -7.6210 -6.8286 -6.8286 -6.8285 -6.8285 -6.2674 -6.2674 -6.2672 -6.2672 -5.5742 -5.5742 -5.5741 -5.5741 -4.3679 -4.3679 -4.3678 -4.3678 1.9167 1.9167 1.9167 1.9167 4.3821 4.3821 4.3821 4.3821 k = 0.1200 0.7386 0.1993 ( 5636 PWs) bands (ev): -13.2850 -13.2850 -13.2850 -13.2850 -7.6218 -7.6218 -7.6217 -7.6217 -6.8359 -6.8359 -6.8357 -6.8357 -6.2560 -6.2560 -6.2559 -6.2559 -5.5773 -5.5773 -5.5772 -5.5772 -4.3682 -4.3682 -4.3682 -4.3682 1.9185 1.9185 1.9185 1.9185 4.3901 4.3901 4.3902 4.3902 k = 0.1400 0.7386 0.1993 ( 5634 PWs) bands (ev): -13.2849 -13.2849 -13.2849 -13.2849 -7.6227 -7.6227 -7.6226 -7.6226 -6.8438 -6.8438 -6.8436 -6.8436 -6.2433 -6.2433 -6.2432 -6.2432 -5.5809 -5.5809 -5.5809 -5.5809 -4.3686 -4.3686 -4.3686 -4.3686 1.9206 1.9206 1.9206 1.9206 4.3997 4.3997 4.3997 4.3997 k = 0.1600 0.7386 0.1993 ( 5630 PWs) bands (ev): -13.2847 -13.2847 -13.2847 -13.2847 -7.6237 -7.6237 -7.6237 -7.6237 -6.8522 -6.8522 -6.8520 -6.8520 -6.2295 -6.2295 -6.2294 -6.2294 -5.5850 -5.5850 -5.5850 -5.5850 -4.3691 -4.3691 -4.3690 -4.3690 1.9230 1.9230 1.9230 1.9230 4.4108 4.4108 4.4109 4.4109 k = 0.1800 0.7386 0.1993 ( 5620 PWs) bands (ev): -13.2845 -13.2845 -13.2845 -13.2845 -7.6248 -7.6248 -7.6248 -7.6248 -6.8610 -6.8610 -6.8608 -6.8608 -6.2148 -6.2148 -6.2146 -6.2146 -5.5896 -5.5896 -5.5895 -5.5895 -4.3695 -4.3695 -4.3695 -4.3695 1.9255 1.9255 1.9255 1.9255 4.4234 4.4234 4.4235 4.4235 k = 0.2000 0.7386 0.1993 ( 5620 PWs) bands (ev): -13.2843 -13.2843 -13.2843 -13.2843 -7.6260 -7.6260 -7.6260 -7.6260 -6.8698 -6.8698 -6.8696 -6.8696 -6.1994 -6.1994 -6.1993 -6.1993 -5.5946 -5.5946 -5.5946 -5.5946 -4.3701 -4.3701 -4.3700 -4.3700 1.9282 1.9282 1.9282 1.9282 4.4375 4.4375 4.4375 4.4375 k = 0.2200 0.7386 0.1993 ( 5618 PWs) bands (ev): -13.2841 -13.2841 -13.2841 -13.2841 -7.6273 -7.6273 -7.6272 -7.6272 -6.8787 -6.8787 -6.8784 -6.8784 -6.1837 -6.1837 -6.1835 -6.1835 -5.6000 -5.6000 -5.5999 -5.5999 -4.3706 -4.3706 -4.3705 -4.3705 1.9311 1.9311 1.9311 1.9311 4.4529 4.4529 4.4529 4.4529 k = 0.2400 0.7386 0.1993 ( 5620 PWs) bands (ev): -13.2839 -13.2839 -13.2839 -13.2839 -7.6286 -7.6286 -7.6286 -7.6286 -6.8873 -6.8873 -6.8870 -6.8870 -6.1677 -6.1677 -6.1675 -6.1675 -5.6057 -5.6057 -5.6056 -5.6056 -4.3711 -4.3711 -4.3711 -4.3711 1.9340 1.9340 1.9341 1.9341 4.4696 4.4696 4.4696 4.4696 k = 0.2600 0.7386 0.1993 ( 5618 PWs) bands (ev): -13.2837 -13.2837 -13.2837 -13.2837 -7.6300 -7.6300 -7.6299 -7.6299 -6.8956 -6.8956 -6.8954 -6.8954 -6.1517 -6.1517 -6.1515 -6.1515 -5.6117 -5.6117 -5.6116 -5.6116 -4.3717 -4.3717 -4.3716 -4.3716 1.9370 1.9370 1.9370 1.9370 4.4873 4.4873 4.4874 4.4874 k = 0.2800 0.7386 0.1993 ( 5616 PWs) bands (ev): -13.2835 -13.2835 -13.2835 -13.2835 -7.6313 -7.6313 -7.6313 -7.6313 -6.9036 -6.9036 -6.9033 -6.9033 -6.1359 -6.1359 -6.1357 -6.1357 -5.6179 -5.6179 -5.6178 -5.6178 -4.3722 -4.3722 -4.3722 -4.3722 1.9400 1.9400 1.9400 1.9400 4.5060 4.5060 4.5060 4.5060 k = 0.3000 0.7386 0.1993 ( 5614 PWs) bands (ev): -13.2834 -13.2834 -13.2834 -13.2834 -7.6326 -7.6326 -7.6326 -7.6326 -6.9110 -6.9110 -6.9107 -6.9107 -6.1206 -6.1206 -6.1203 -6.1203 -5.6242 -5.6242 -5.6241 -5.6241 -4.3728 -4.3728 -4.3727 -4.3727 1.9430 1.9430 1.9430 1.9430 4.5253 4.5253 4.5253 4.5253 k = 0.3200 0.7386 0.1993 ( 5622 PWs) bands (ev): -13.2832 -13.2832 -13.2832 -13.2832 -7.6340 -7.6340 -7.6339 -7.6339 -6.9179 -6.9179 -6.9176 -6.9176 -6.1058 -6.1058 -6.1055 -6.1055 -5.6305 -5.6305 -5.6305 -5.6305 -4.3733 -4.3733 -4.3732 -4.3732 1.9458 1.9458 1.9458 1.9458 4.5448 4.5448 4.5449 4.5449 k = 0.3400 0.7386 0.1993 ( 5622 PWs) bands (ev): -13.2830 -13.2830 -13.2830 -13.2830 -7.6352 -7.6352 -7.6351 -7.6351 -6.9242 -6.9242 -6.9239 -6.9239 -6.0918 -6.0918 -6.0915 -6.0915 -5.6368 -5.6368 -5.6367 -5.6367 -4.3738 -4.3738 -4.3737 -4.3737 1.9485 1.9485 1.9485 1.9485 4.5644 4.5644 4.5644 4.5644 k = 0.3600 0.7386 0.1993 ( 5624 PWs) bands (ev): -13.2829 -13.2829 -13.2829 -13.2829 -7.6363 -7.6363 -7.6363 -7.6363 -6.9298 -6.9298 -6.9295 -6.9295 -6.0787 -6.0787 -6.0785 -6.0785 -5.6428 -5.6428 -5.6427 -5.6427 -4.3742 -4.3742 -4.3741 -4.3741 1.9510 1.9510 1.9510 1.9510 4.5834 4.5834 4.5835 4.5835 k = 0.3800 0.7386 0.1993 ( 5622 PWs) bands (ev): -13.2827 -13.2827 -13.2827 -13.2827 -7.6374 -7.6374 -7.6373 -7.6373 -6.9347 -6.9347 -6.9344 -6.9344 -6.0668 -6.0668 -6.0666 -6.0666 -5.6485 -5.6485 -5.6484 -5.6484 -4.3746 -4.3746 -4.3745 -4.3745 1.9533 1.9533 1.9533 1.9533 4.6015 4.6015 4.6015 4.6015 k = 0.4000 0.7386 0.1993 ( 5620 PWs) bands (ev): -13.2826 -13.2826 -13.2826 -13.2826 -7.6383 -7.6383 -7.6382 -7.6382 -6.9389 -6.9389 -6.9387 -6.9387 -6.0563 -6.0563 -6.0560 -6.0560 -5.6537 -5.6537 -5.6536 -5.6536 -4.3749 -4.3749 -4.3748 -4.3748 1.9552 1.9552 1.9552 1.9552 4.6181 4.6181 4.6181 4.6181 k = 0.4200 0.7386 0.1993 ( 5618 PWs) bands (ev): -13.2825 -13.2825 -13.2825 -13.2825 -7.6391 -7.6391 -7.6390 -7.6390 -6.9424 -6.9424 -6.9421 -6.9421 -6.0473 -6.0473 -6.0471 -6.0471 -5.6582 -5.6582 -5.6581 -5.6581 -4.3752 -4.3752 -4.3751 -4.3751 1.9569 1.9569 1.9569 1.9569 4.6326 4.6326 4.6327 4.6327 k = 0.4400 0.7386 0.1993 ( 5612 PWs) bands (ev): -13.2824 -13.2824 -13.2824 -13.2824 -7.6397 -7.6397 -7.6396 -7.6396 -6.9451 -6.9451 -6.9448 -6.9448 -6.0401 -6.0401 -6.0399 -6.0399 -5.6619 -5.6619 -5.6618 -5.6618 -4.3755 -4.3755 -4.3754 -4.3754 1.9583 1.9583 1.9583 1.9583 4.6447 4.6447 4.6447 4.6447 k = 0.4600 0.7386 0.1993 ( 5608 PWs) bands (ev): -13.2823 -13.2823 -13.2823 -13.2823 -7.6402 -7.6402 -7.6401 -7.6401 -6.9471 -6.9471 -6.9468 -6.9468 -6.0349 -6.0349 -6.0346 -6.0346 -5.6647 -5.6647 -5.6645 -5.6645 -4.3756 -4.3756 -4.3755 -4.3755 1.9592 1.9592 1.9592 1.9592 4.6536 4.6536 4.6537 4.6537 k = 0.4800 0.7386 0.1993 ( 5606 PWs) bands (ev): -13.2823 -13.2823 -13.2823 -13.2823 -7.6405 -7.6405 -7.6404 -7.6404 -6.9482 -6.9482 -6.9479 -6.9479 -6.0316 -6.0316 -6.0314 -6.0314 -5.6664 -5.6664 -5.6663 -5.6663 -4.3757 -4.3757 -4.3756 -4.3756 1.9598 1.9598 1.9598 1.9598 4.6592 4.6592 4.6593 4.6593 k = 0.5000 0.7386 0.1993 ( 5612 PWs) bands (ev): -13.2823 -13.2823 -13.2823 -13.2823 -7.6405 -7.6405 -7.6405 -7.6405 -6.9486 -6.9486 -6.9483 -6.9483 -6.0306 -6.0306 -6.0303 -6.0303 -5.6670 -5.6670 -5.6669 -5.6669 -4.3758 -4.3758 -4.3757 -4.3757 1.9600 1.9600 1.9600 1.9600 4.6611 4.6611 4.6612 4.6612 k = 0.5000 0.7386 0.1993 ( 5612 PWs) bands (ev): -13.2823 -13.2823 -13.2823 -13.2823 -7.6405 -7.6405 -7.6405 -7.6405 -6.9486 -6.9486 -6.9483 -6.9483 -6.0306 -6.0306 -6.0303 -6.0303 -5.6670 -5.6670 -5.6669 -5.6669 -4.3758 -4.3758 -4.3757 -4.3757 1.9600 1.9600 1.9600 1.9600 4.6611 4.6611 4.6612 4.6612 k = 0.5000 0.7439 0.1798 ( 5606 PWs) bands (ev): -13.2822 -13.2822 -13.2822 -13.2822 -7.6413 -7.6413 -7.6412 -7.6412 -6.9484 -6.9484 -6.9481 -6.9481 -6.0309 -6.0309 -6.0306 -6.0306 -5.6657 -5.6657 -5.6656 -5.6656 -4.3760 -4.3760 -4.3759 -4.3759 1.9599 1.9599 1.9599 1.9599 4.6599 4.6599 4.6600 4.6600 k = 0.5000 0.7491 0.1604 ( 5616 PWs) bands (ev): -13.2822 -13.2822 -13.2822 -13.2822 -7.6436 -7.6436 -7.6435 -7.6435 -6.9477 -6.9477 -6.9474 -6.9474 -6.0319 -6.0319 -6.0316 -6.0316 -5.6621 -5.6621 -5.6620 -5.6620 -4.3768 -4.3768 -4.3767 -4.3767 1.9597 1.9597 1.9597 1.9597 4.6563 4.6563 4.6564 4.6564 k = 0.5000 0.7544 0.1409 ( 5614 PWs) bands (ev): -13.2820 -13.2820 -13.2820 -13.2820 -7.6473 -7.6473 -7.6472 -7.6472 -6.9465 -6.9465 -6.9462 -6.9462 -6.0335 -6.0335 -6.0332 -6.0332 -5.6562 -5.6562 -5.6561 -5.6561 -4.3782 -4.3782 -4.3781 -4.3781 1.9593 1.9593 1.9593 1.9593 4.6507 4.6507 4.6508 4.6508 k = 0.5000 0.7596 0.1215 ( 5610 PWs) bands (ev): -13.2818 -13.2818 -13.2818 -13.2818 -7.6524 -7.6524 -7.6523 -7.6523 -6.9448 -6.9448 -6.9445 -6.9445 -6.0357 -6.0357 -6.0355 -6.0355 -5.6480 -5.6480 -5.6479 -5.6479 -4.3800 -4.3800 -4.3799 -4.3799 1.9588 1.9588 1.9588 1.9588 4.6435 4.6435 4.6436 4.6436 k = 0.5000 0.7649 0.1020 ( 5614 PWs) bands (ev): -13.2815 -13.2815 -13.2815 -13.2815 -7.6588 -7.6588 -7.6587 -7.6587 -6.9425 -6.9425 -6.9422 -6.9422 -6.0386 -6.0386 -6.0383 -6.0383 -5.6377 -5.6377 -5.6376 -5.6376 -4.3823 -4.3823 -4.3822 -4.3822 1.9583 1.9583 1.9583 1.9583 4.6350 4.6350 4.6350 4.6350 k = 0.5000 0.7701 0.0825 ( 5626 PWs) bands (ev): -13.2812 -13.2812 -13.2812 -13.2812 -7.6665 -7.6665 -7.6664 -7.6664 -6.9397 -6.9397 -6.9394 -6.9394 -6.0420 -6.0420 -6.0418 -6.0418 -5.6256 -5.6256 -5.6255 -5.6255 -4.3851 -4.3851 -4.3850 -4.3850 1.9577 1.9577 1.9577 1.9577 4.6257 4.6257 4.6258 4.6258 k = 0.5000 0.7754 0.0631 ( 5626 PWs) bands (ev): -13.2808 -13.2808 -13.2808 -13.2808 -7.6753 -7.6753 -7.6752 -7.6752 -6.9362 -6.9362 -6.9359 -6.9359 -6.0460 -6.0460 -6.0458 -6.0458 -5.6118 -5.6118 -5.6117 -5.6117 -4.3884 -4.3884 -4.3883 -4.3883 1.9572 1.9572 1.9573 1.9573 4.6161 4.6161 4.6162 4.6162 k = 0.5000 0.7806 0.0436 ( 5624 PWs) bands (ev): -13.2804 -13.2804 -13.2804 -13.2804 -7.6850 -7.6850 -7.6850 -7.6850 -6.9321 -6.9321 -6.9319 -6.9319 -6.0505 -6.0505 -6.0503 -6.0503 -5.5966 -5.5966 -5.5965 -5.5965 -4.3920 -4.3920 -4.3919 -4.3919 1.9569 1.9569 1.9569 1.9569 4.6065 4.6065 4.6066 4.6066 k = 0.5000 0.7859 0.0242 ( 5614 PWs) bands (ev): -13.2799 -13.2799 -13.2799 -13.2799 -7.6956 -7.6956 -7.6956 -7.6956 -6.9274 -6.9274 -6.9271 -6.9271 -6.0555 -6.0555 -6.0552 -6.0552 -5.5802 -5.5802 -5.5801 -5.5801 -4.3960 -4.3960 -4.3959 -4.3959 1.9568 1.9568 1.9568 1.9568 4.5974 4.5974 4.5975 4.5975 k = 0.5000 0.7911 0.0047 ( 5610 PWs) bands (ev): -13.2794 -13.2794 -13.2794 -13.2794 -7.7069 -7.7069 -7.7069 -7.7069 -6.9220 -6.9220 -6.9218 -6.9218 -6.0609 -6.0609 -6.0607 -6.0607 -5.5628 -5.5628 -5.5627 -5.5627 -4.4004 -4.4004 -4.4003 -4.4003 1.9569 1.9569 1.9569 1.9569 4.5889 4.5889 4.5890 4.5890 k = 0.5000 0.7964-0.0148 ( 5612 PWs) bands (ev): -13.2789 -13.2789 -13.2789 -13.2789 -7.7188 -7.7188 -7.7187 -7.7187 -6.9160 -6.9160 -6.9158 -6.9158 -6.0667 -6.0667 -6.0665 -6.0665 -5.5448 -5.5448 -5.5447 -5.5447 -4.4051 -4.4051 -4.4050 -4.4050 1.9574 1.9574 1.9574 1.9574 4.5813 4.5813 4.5814 4.5814 k = 0.5000 0.8016-0.0342 ( 5616 PWs) bands (ev): -13.2785 -13.2785 -13.2785 -13.2785 -7.7310 -7.7310 -7.7309 -7.7309 -6.9094 -6.9094 -6.9091 -6.9091 -6.0729 -6.0729 -6.0727 -6.0727 -5.5263 -5.5263 -5.5262 -5.5262 -4.4100 -4.4100 -4.4099 -4.4099 1.9582 1.9582 1.9583 1.9583 4.5746 4.5746 4.5747 4.5747 k = 0.5000 0.8069-0.0537 ( 5614 PWs) bands (ev): -13.2780 -13.2780 -13.2780 -13.2780 -7.7434 -7.7434 -7.7433 -7.7433 -6.9022 -6.9022 -6.9019 -6.9019 -6.0794 -6.0794 -6.0792 -6.0792 -5.5076 -5.5076 -5.5076 -5.5076 -4.4151 -4.4151 -4.4150 -4.4150 1.9595 1.9595 1.9596 1.9596 4.5691 4.5691 4.5692 4.5692 k = 0.5000 0.8121-0.0731 ( 5612 PWs) bands (ev): -13.2775 -13.2775 -13.2775 -13.2775 -7.7558 -7.7558 -7.7558 -7.7558 -6.8944 -6.8944 -6.8942 -6.8942 -6.0862 -6.0862 -6.0860 -6.0860 -5.4890 -5.4890 -5.4890 -5.4890 -4.4204 -4.4204 -4.4203 -4.4203 1.9613 1.9613 1.9613 1.9613 4.5647 4.5647 4.5648 4.5648 k = 0.5000 0.8174-0.0926 ( 5616 PWs) bands (ev): -13.2771 -13.2771 -13.2771 -13.2771 -7.7681 -7.7681 -7.7681 -7.7681 -6.8862 -6.8862 -6.8860 -6.8860 -6.0931 -6.0931 -6.0929 -6.0929 -5.4707 -5.4707 -5.4706 -5.4706 -4.4258 -4.4258 -4.4258 -4.4258 1.9636 1.9636 1.9636 1.9636 4.5615 4.5615 4.5616 4.5616 k = 0.5000 0.8226-0.1121 ( 5628 PWs) bands (ev): -13.2767 -13.2767 -13.2767 -13.2767 -7.7802 -7.7802 -7.7802 -7.7802 -6.8776 -6.8776 -6.8774 -6.8774 -6.1002 -6.1002 -6.1000 -6.1000 -5.4529 -5.4529 -5.4528 -5.4528 -4.4313 -4.4313 -4.4312 -4.4312 1.9663 1.9663 1.9664 1.9664 4.5596 4.5596 4.5597 4.5597 k = 0.5000 0.8279-0.1315 ( 5632 PWs) bands (ev): -13.2764 -13.2764 -13.2764 -13.2764 -7.7918 -7.7918 -7.7918 -7.7918 -6.8687 -6.8687 -6.8685 -6.8685 -6.1073 -6.1073 -6.1071 -6.1071 -5.4357 -5.4357 -5.4357 -5.4357 -4.4368 -4.4368 -4.4368 -4.4368 1.9696 1.9696 1.9696 1.9696 4.5588 4.5588 4.5589 4.5589 k = 0.5000 0.8331-0.1510 ( 5638 PWs) bands (ev): -13.2761 -13.2761 -13.2761 -13.2761 -7.8029 -7.8029 -7.8028 -7.8028 -6.8596 -6.8596 -6.8595 -6.8595 -6.1144 -6.1144 -6.1142 -6.1142 -5.4195 -5.4195 -5.4195 -5.4195 -4.4423 -4.4423 -4.4422 -4.4422 1.9733 1.9733 1.9733 1.9733 4.5592 4.5592 4.5593 4.5593 k = 0.5000 0.8384-0.1704 ( 5632 PWs) bands (ev): -13.2758 -13.2758 -13.2758 -13.2758 -7.8132 -7.8132 -7.8132 -7.8132 -6.8504 -6.8504 -6.8502 -6.8502 -6.1214 -6.1214 -6.1212 -6.1212 -5.4044 -5.4044 -5.4043 -5.4043 -4.4476 -4.4476 -4.4476 -4.4476 1.9774 1.9774 1.9774 1.9774 4.5608 4.5608 4.5609 4.5609 k = 0.5000 0.8437-0.1899 ( 5634 PWs) bands (ev): -13.2757 -13.2757 -13.2757 -13.2757 -7.8227 -7.8227 -7.8227 -7.8227 -6.8412 -6.8412 -6.8410 -6.8410 -6.1281 -6.1281 -6.1280 -6.1280 -5.3904 -5.3904 -5.3904 -5.3904 -4.4529 -4.4529 -4.4529 -4.4529 1.9818 1.9818 1.9819 1.9819 4.5635 4.5635 4.5635 4.5635 k = 0.5000 0.8437-0.1899 ( 5634 PWs) bands (ev): -13.2757 -13.2757 -13.2757 -13.2757 -7.8227 -7.8227 -7.8227 -7.8227 -6.8412 -6.8412 -6.8410 -6.8410 -6.1281 -6.1281 -6.1280 -6.1280 -5.3904 -5.3904 -5.3904 -5.3904 -4.4529 -4.4529 -4.4529 -4.4529 1.9818 1.9818 1.9819 1.9819 4.5635 4.5635 4.5635 4.5635 k = 0.5000 0.8341-0.2080 ( 5632 PWs) bands (ev): -13.2747 -13.2747 -13.2747 -13.2747 -7.8239 -7.8239 -7.8239 -7.8239 -6.8372 -6.8372 -6.8371 -6.8371 -6.1376 -6.1376 -6.1374 -6.1374 -5.3810 -5.3810 -5.3809 -5.3809 -4.4616 -4.4616 -4.4616 -4.4616 1.9875 1.9875 1.9875 1.9875 4.5620 4.5620 4.5621 4.5621 k = 0.5000 0.8246-0.2261 ( 5630 PWs) bands (ev): -13.2739 -13.2739 -13.2739 -13.2739 -7.8249 -7.8249 -7.8249 -7.8249 -6.8331 -6.8331 -6.8330 -6.8330 -6.1467 -6.1467 -6.1466 -6.1466 -5.3722 -5.3722 -5.3722 -5.3722 -4.4698 -4.4698 -4.4698 -4.4698 1.9931 1.9931 1.9931 1.9931 4.5613 4.5613 4.5614 4.5614 k = 0.5000 0.8150-0.2443 ( 5624 PWs) bands (ev): -13.2731 -13.2731 -13.2731 -13.2731 -7.8258 -7.8258 -7.8257 -7.8257 -6.8290 -6.8290 -6.8288 -6.8288 -6.1554 -6.1554 -6.1553 -6.1553 -5.3643 -5.3643 -5.3643 -5.3643 -4.4775 -4.4775 -4.4774 -4.4774 1.9985 1.9985 1.9986 1.9986 4.5611 4.5611 4.5611 4.5611 k = 0.5000 0.8055-0.2624 ( 5624 PWs) bands (ev): -13.2724 -13.2724 -13.2724 -13.2724 -7.8264 -7.8264 -7.8264 -7.8264 -6.8249 -6.8249 -6.8248 -6.8248 -6.1636 -6.1636 -6.1635 -6.1635 -5.3571 -5.3571 -5.3571 -5.3571 -4.4844 -4.4844 -4.4844 -4.4844 2.0037 2.0037 2.0037 2.0037 4.5612 4.5612 4.5613 4.5613 k = 0.5000 0.7959-0.2805 ( 5614 PWs) bands (ev): -13.2718 -13.2718 -13.2718 -13.2718 -7.8269 -7.8269 -7.8269 -7.8269 -6.8211 -6.8211 -6.8210 -6.8210 -6.1711 -6.1711 -6.1709 -6.1709 -5.3509 -5.3509 -5.3509 -5.3509 -4.4906 -4.4906 -4.4906 -4.4906 2.0084 2.0084 2.0084 2.0084 4.5617 4.5617 4.5617 4.5617 k = 0.5000 0.7864-0.2986 ( 5612 PWs) bands (ev): -13.2713 -13.2713 -13.2713 -13.2713 -7.8273 -7.8273 -7.8273 -7.8273 -6.8176 -6.8176 -6.8175 -6.8175 -6.1777 -6.1777 -6.1776 -6.1776 -5.3455 -5.3455 -5.3455 -5.3455 -4.4960 -4.4960 -4.4959 -4.4959 2.0126 2.0126 2.0126 2.0126 4.5622 4.5622 4.5623 4.5623 k = 0.5000 0.7768-0.3167 ( 5618 PWs) bands (ev): -13.2709 -13.2709 -13.2709 -13.2709 -7.8277 -7.8277 -7.8277 -7.8277 -6.8145 -6.8145 -6.8145 -6.8145 -6.1833 -6.1833 -6.1832 -6.1832 -5.3411 -5.3411 -5.3411 -5.3411 -4.5005 -4.5005 -4.5004 -4.5004 2.0161 2.0161 2.0161 2.0161 4.5629 4.5629 4.5629 4.5629 k = 0.5000 0.7673-0.3348 ( 5612 PWs) bands (ev): -13.2706 -13.2706 -13.2706 -13.2706 -7.8279 -7.8279 -7.8279 -7.8279 -6.8120 -6.8120 -6.8120 -6.8120 -6.1878 -6.1878 -6.1877 -6.1877 -5.3377 -5.3377 -5.3376 -5.3376 -4.5040 -4.5040 -4.5040 -4.5040 2.0190 2.0190 2.0190 2.0190 4.5634 4.5634 4.5635 4.5635 k = 0.5000 0.7577-0.3530 ( 5610 PWs) bands (ev): -13.2703 -13.2703 -13.2703 -13.2703 -7.8281 -7.8281 -7.8281 -7.8281 -6.8101 -6.8101 -6.8101 -6.8101 -6.1911 -6.1911 -6.1911 -6.1911 -5.3352 -5.3352 -5.3352 -5.3352 -4.5066 -4.5066 -4.5065 -4.5065 2.0211 2.0211 2.0211 2.0211 4.5639 4.5639 4.5639 4.5639 k = 0.5000 0.7482-0.3711 ( 5608 PWs) bands (ev): -13.2702 -13.2702 -13.2702 -13.2702 -7.8281 -7.8281 -7.8281 -7.8281 -6.8090 -6.8090 -6.8090 -6.8090 -6.1931 -6.1931 -6.1931 -6.1931 -5.3337 -5.3337 -5.3337 -5.3337 -4.5081 -4.5081 -4.5081 -4.5081 2.0224 2.0224 2.0224 2.0224 4.5642 4.5642 4.5642 4.5642 k = 0.5000 0.7386-0.3892 ( 5616 PWs) bands (ev): -13.2702 -13.2702 -13.2702 -13.2702 -7.8282 -7.8282 -7.8282 -7.8282 -6.8086 -6.8086 -6.8086 -6.8086 -6.1938 -6.1938 -6.1938 -6.1938 -5.3332 -5.3332 -5.3332 -5.3332 -4.5086 -4.5086 -4.5086 -4.5086 2.0228 2.0228 2.0228 2.0228 4.5643 4.5643 4.5643 4.5643 k = 0.5000 0.7386-0.3892 ( 5616 PWs) bands (ev): -13.2702 -13.2702 -13.2702 -13.2702 -7.8282 -7.8282 -7.8282 -7.8282 -6.8086 -6.8086 -6.8086 -6.8086 -6.1938 -6.1938 -6.1938 -6.1938 -5.3332 -5.3332 -5.3332 -5.3332 -4.5086 -4.5086 -4.5086 -4.5086 2.0228 2.0228 2.0228 2.0228 4.5643 4.5643 4.5643 4.5643 k = 0.4800 0.7386-0.3892 ( 5614 PWs) bands (ev): -13.2738 -13.2738 -13.2666 -13.2666 -7.8342 -7.8342 -7.8225 -7.8225 -6.8159 -6.8159 -6.8006 -6.8006 -6.1977 -6.1977 -6.1893 -6.1893 -5.3398 -5.3398 -5.3269 -5.3269 -4.5134 -4.5134 -4.5046 -4.5046 2.0182 2.0182 2.0259 2.0259 4.5434 4.5434 4.5872 4.5872 k = 0.4600 0.7386-0.3892 ( 5618 PWs) bands (ev): -13.2774 -13.2774 -13.2630 -13.2630 -7.8404 -7.8404 -7.8171 -7.8171 -6.8226 -6.8226 -6.7920 -6.7920 -6.2009 -6.2009 -6.1842 -6.1842 -5.3468 -5.3468 -5.3211 -5.3211 -4.5189 -4.5189 -4.5015 -4.5015 2.0121 2.0121 2.0273 2.0273 4.5248 4.5248 4.6117 4.6117 k = 0.4400 0.7386-0.3892 ( 5622 PWs) bands (ev): -13.2810 -13.2810 -13.2594 -13.2594 -7.8469 -7.8469 -7.8120 -7.8120 -6.8285 -6.8285 -6.7827 -6.7827 -6.2034 -6.2034 -6.1786 -6.1786 -5.3541 -5.3541 -5.3156 -5.3156 -4.5253 -4.5253 -4.4991 -4.4991 2.0047 2.0047 2.0271 2.0271 4.5087 4.5087 4.6374 4.6374 k = 0.4200 0.7386-0.3892 ( 5622 PWs) bands (ev): -13.2846 -13.2846 -13.2559 -13.2559 -7.8535 -7.8535 -7.8073 -7.8073 -6.8338 -6.8338 -6.7729 -6.7729 -6.2052 -6.2052 -6.1724 -6.1724 -5.3618 -5.3618 -5.3105 -5.3105 -4.5322 -4.5322 -4.4975 -4.4975 1.9961 1.9961 2.0252 2.0252 4.4956 4.4956 4.6640 4.6640 k = 0.4000 0.7386-0.3892 ( 5616 PWs) bands (ev): -13.2881 -13.2881 -13.2525 -13.2525 -7.8603 -7.8603 -7.8030 -7.8030 -6.8384 -6.8384 -6.7626 -6.7626 -6.2063 -6.2063 -6.1658 -6.1658 -5.3698 -5.3698 -5.3059 -5.3059 -4.5398 -4.5398 -4.4967 -4.4967 1.9865 1.9865 2.0216 2.0216 4.4854 4.4854 4.6911 4.6911 k = 0.3800 0.7386-0.3892 ( 5620 PWs) bands (ev): -13.2915 -13.2915 -13.2492 -13.2492 -7.8672 -7.8672 -7.7990 -7.7990 -6.8423 -6.8423 -6.7520 -6.7520 -6.2068 -6.2068 -6.1589 -6.1589 -5.3780 -5.3780 -5.3015 -5.3015 -4.5479 -4.5479 -4.4967 -4.4967 1.9760 1.9760 2.0165 2.0165 4.4784 4.4784 4.7184 4.7184 k = 0.3600 0.7386-0.3892 ( 5622 PWs) bands (ev): -13.2949 -13.2949 -13.2459 -13.2459 -7.8741 -7.8741 -7.7953 -7.7953 -6.8455 -6.8455 -6.7409 -6.7409 -6.2065 -6.2065 -6.1516 -6.1516 -5.3865 -5.3865 -5.2976 -5.2976 -4.5565 -4.5565 -4.4974 -4.4974 1.9648 1.9648 2.0098 2.0098 4.4746 4.4746 4.7455 4.7455 k = 0.3400 0.7386-0.3892 ( 5624 PWs) bands (ev): -13.2982 -13.2982 -13.2428 -13.2428 -7.8809 -7.8809 -7.7921 -7.7921 -6.8482 -6.8482 -6.7296 -6.7296 -6.2056 -6.2056 -6.1441 -6.1441 -5.3952 -5.3952 -5.2940 -5.2940 -4.5654 -4.5654 -4.4988 -4.4988 1.9530 1.9530 2.0018 2.0018 4.4741 4.4741 4.7722 4.7722 k = 0.3200 0.7386-0.3892 ( 5616 PWs) bands (ev): -13.3014 -13.3014 -13.2398 -13.2398 -7.8877 -7.8877 -7.7892 -7.7892 -6.8502 -6.8502 -6.7181 -6.7181 -6.2041 -6.2041 -6.1364 -6.1364 -5.4040 -5.4040 -5.2908 -5.2908 -4.5747 -4.5747 -4.5007 -4.5007 1.9410 1.9410 1.9926 1.9926 4.4768 4.4768 4.7983 4.7983 k = 0.3000 0.7386-0.3892 ( 5614 PWs) bands (ev): -13.3044 -13.3044 -13.2368 -13.2368 -7.8944 -7.8944 -7.7866 -7.7866 -6.8518 -6.8518 -6.7065 -6.7065 -6.2021 -6.2021 -6.1287 -6.1287 -5.4129 -5.4129 -5.2879 -5.2879 -4.5841 -4.5841 -4.5032 -4.5032 1.9287 1.9287 1.9824 1.9824 4.4825 4.4825 4.8237 4.8237 k = 0.2800 0.7386-0.3892 ( 5614 PWs) bands (ev): -13.3073 -13.3073 -13.2341 -13.2341 -7.9009 -7.9009 -7.7843 -7.7843 -6.8528 -6.8528 -6.6950 -6.6950 -6.1995 -6.1995 -6.1210 -6.1210 -5.4219 -5.4219 -5.2854 -5.2854 -4.5936 -4.5936 -4.5062 -4.5062 1.9164 1.9164 1.9715 1.9715 4.4912 4.4912 4.8483 4.8483 k = 0.2600 0.7386-0.3892 ( 5610 PWs) bands (ev): -13.3101 -13.3101 -13.2315 -13.2315 -7.9073 -7.9073 -7.7824 -7.7824 -6.8535 -6.8535 -6.6836 -6.6836 -6.1965 -6.1965 -6.1133 -6.1133 -5.4308 -5.4308 -5.2831 -5.2831 -4.6030 -4.6030 -4.5095 -4.5095 1.9043 1.9043 1.9599 1.9599 4.5025 4.5025 4.8719 4.8719 k = 0.2400 0.7386-0.3892 ( 5608 PWs) bands (ev): -13.3127 -13.3127 -13.2290 -13.2290 -7.9133 -7.9133 -7.7807 -7.7807 -6.8538 -6.8538 -6.6725 -6.6725 -6.1931 -6.1931 -6.1058 -6.1058 -5.4395 -5.4395 -5.2812 -5.2812 -4.6124 -4.6124 -4.5131 -4.5131 1.8924 1.8924 1.9480 1.9480 4.5163 4.5163 4.8946 4.8946 k = 0.2200 0.7386-0.3892 ( 5620 PWs) bands (ev): -13.3152 -13.3152 -13.2267 -13.2267 -7.9191 -7.9191 -7.7792 -7.7792 -6.8537 -6.8537 -6.6617 -6.6617 -6.1895 -6.1895 -6.0986 -6.0986 -5.4481 -5.4481 -5.2795 -5.2795 -4.6215 -4.6215 -4.5169 -4.5169 1.8810 1.8810 1.9360 1.9360 4.5322 4.5322 4.9163 4.9163 k = 0.2000 0.7386-0.3892 ( 5632 PWs) bands (ev): -13.3175 -13.3175 -13.2246 -13.2246 -7.9245 -7.9245 -7.7781 -7.7781 -6.8535 -6.8535 -6.6514 -6.6514 -6.1857 -6.1857 -6.0917 -6.0917 -5.4565 -5.4565 -5.2781 -5.2781 -4.6302 -4.6302 -4.5209 -4.5209 1.8701 1.8701 1.9242 1.9242 4.5497 4.5497 4.9370 4.9370 k = 0.1800 0.7386-0.3892 ( 5644 PWs) bands (ev): -13.3197 -13.3197 -13.2227 -13.2227 -7.9295 -7.9295 -7.7771 -7.7771 -6.8530 -6.8530 -6.6417 -6.6417 -6.1819 -6.1819 -6.0851 -6.0851 -5.4644 -5.4644 -5.2769 -5.2769 -4.6385 -4.6385 -4.5247 -4.5247 1.8599 1.8599 1.9127 1.9127 4.5685 4.5685 4.9566 4.9566 k = 0.1600 0.7386-0.3892 ( 5644 PWs) bands (ev): -13.3216 -13.3216 -13.2209 -13.2209 -7.9341 -7.9341 -7.7763 -7.7763 -6.8524 -6.8524 -6.6327 -6.6327 -6.1780 -6.1780 -6.0791 -6.0791 -5.4718 -5.4718 -5.2759 -5.2759 -4.6462 -4.6462 -4.5285 -4.5285 1.8505 1.8505 1.9017 1.9017 4.5881 4.5881 4.9750 4.9750 k = 0.1400 0.7386-0.3892 ( 5646 PWs) bands (ev): -13.3233 -13.3233 -13.2193 -13.2193 -7.9382 -7.9382 -7.7756 -7.7756 -6.8517 -6.8517 -6.6245 -6.6245 -6.1743 -6.1743 -6.0735 -6.0735 -5.4787 -5.4787 -5.2750 -5.2750 -4.6533 -4.6533 -4.5321 -4.5321 1.8419 1.8419 1.8916 1.8916 4.6078 4.6078 4.9920 4.9920 k = 0.1200 0.7386-0.3892 ( 5642 PWs) bands (ev): -13.3248 -13.3248 -13.2180 -13.2180 -7.9418 -7.9418 -7.7751 -7.7751 -6.8510 -6.8510 -6.6171 -6.6171 -6.1708 -6.1708 -6.0686 -6.0686 -5.4849 -5.4849 -5.2743 -5.2743 -4.6595 -4.6595 -4.5354 -4.5354 1.8343 1.8343 1.8824 1.8824 4.6270 4.6270 5.0076 5.0076 k = 0.1000 0.7386-0.3892 ( 5650 PWs) bands (ev): -13.3260 -13.3260 -13.2168 -13.2168 -7.9450 -7.9450 -7.7747 -7.7747 -6.8503 -6.8503 -6.6108 -6.6108 -6.1676 -6.1676 -6.0643 -6.0643 -5.4903 -5.4903 -5.2738 -5.2738 -4.6650 -4.6650 -4.5384 -4.5384 1.8278 1.8278 1.8744 1.8744 4.6451 4.6451 5.0214 5.0214 k = 0.0800 0.7386-0.3892 ( 5646 PWs) bands (ev): -13.3271 -13.3271 -13.2158 -13.2158 -7.9475 -7.9475 -7.7744 -7.7744 -6.8497 -6.8497 -6.6054 -6.6054 -6.1649 -6.1649 -6.0607 -6.0607 -5.4949 -5.4949 -5.2734 -5.2734 -4.6696 -4.6696 -4.5409 -4.5409 1.8224 1.8224 1.8676 1.8676 4.6613 4.6613 5.0333 5.0333 k = 0.0600 0.7386-0.3892 ( 5646 PWs) bands (ev): -13.3279 -13.3279 -13.2151 -13.2151 -7.9496 -7.9496 -7.7741 -7.7741 -6.8492 -6.8492 -6.6012 -6.6012 -6.1627 -6.1627 -6.0579 -6.0579 -5.4985 -5.4985 -5.2731 -5.2731 -4.6732 -4.6732 -4.5429 -4.5429 1.8181 1.8181 1.8622 1.8622 4.6749 4.6749 5.0429 5.0429 k = 0.0400 0.7386-0.3892 ( 5646 PWs) bands (ev): -13.3285 -13.3285 -13.2145 -13.2145 -7.9510 -7.9510 -7.7740 -7.7740 -6.8488 -6.8488 -6.5982 -6.5982 -6.1610 -6.1610 -6.0559 -6.0559 -5.5012 -5.5012 -5.2729 -5.2729 -4.6759 -4.6759 -4.5444 -4.5444 1.8150 1.8150 1.8583 1.8583 4.6852 4.6852 5.0499 5.0499 k = 0.0200 0.7386-0.3892 ( 5650 PWs) bands (ev): -13.3289 -13.3289 -13.2142 -13.2142 -7.9519 -7.9519 -7.7739 -7.7739 -6.8485 -6.8485 -6.5963 -6.5963 -6.1600 -6.1600 -6.0547 -6.0547 -5.5028 -5.5028 -5.2728 -5.2728 -4.6774 -4.6774 -4.5453 -4.5453 1.8131 1.8131 1.8559 1.8559 4.6916 4.6916 5.0543 5.0543 k = 0.0000 0.7386-0.3892 ( 5658 PWs) bands (ev): -13.3290 -13.3290 -13.2141 -13.2141 -7.9522 -7.9522 -7.7739 -7.7739 -6.8485 -6.8485 -6.5957 -6.5957 -6.1597 -6.1597 -6.0543 -6.0543 -5.5033 -5.5033 -5.2727 -5.2727 -4.6780 -4.6780 -4.5456 -4.5456 1.8125 1.8125 1.8551 1.8551 4.6938 4.6938 5.0558 5.0558 k = 0.0000 0.7386-0.3892 ( 5658 PWs) bands (ev): -13.3290 -13.3290 -13.2141 -13.2141 -7.9522 -7.9522 -7.7739 -7.7739 -6.8485 -6.8485 -6.5957 -6.5957 -6.1597 -6.1597 -6.0543 -6.0543 -5.5033 -5.5033 -5.2727 -5.2727 -4.6780 -4.6780 -4.5456 -4.5456 1.8125 1.8125 1.8551 1.8551 4.6938 4.6938 5.0558 5.0558 k = 0.0000 0.7482-0.3711 ( 5653 PWs) bands (ev): -13.3289 -13.3289 -13.2143 -13.2143 -7.9519 -7.9519 -7.7737 -7.7737 -6.8483 -6.8483 -6.5959 -6.5959 -6.1602 -6.1602 -6.0550 -6.0550 -5.5031 -5.5031 -5.2731 -5.2731 -4.6770 -4.6770 -4.5449 -4.5449 1.8122 1.8122 1.8560 1.8560 4.6922 4.6922 5.0551 5.0551 k = 0.0000 0.7577-0.3530 ( 5657 PWs) bands (ev): -13.3285 -13.3285 -13.2150 -13.2150 -7.9511 -7.9511 -7.7731 -7.7731 -6.8478 -6.8478 -6.5966 -6.5966 -6.1618 -6.1618 -6.0569 -6.0569 -5.5025 -5.5025 -5.2743 -5.2743 -4.6740 -4.6740 -4.5429 -4.5429 1.8115 1.8115 1.8584 1.8584 4.6873 4.6873 5.0533 5.0533 k = 0.0000 0.7673-0.3348 ( 5650 PWs) bands (ev): -13.3279 -13.3279 -13.2162 -13.2162 -7.9497 -7.9497 -7.7722 -7.7722 -6.8470 -6.8470 -6.5977 -6.5977 -6.1644 -6.1644 -6.0601 -6.0601 -5.5015 -5.5015 -5.2763 -5.2763 -4.6691 -4.6691 -4.5395 -4.5395 1.8102 1.8102 1.8624 1.8624 4.6796 4.6796 5.0502 5.0502 k = 0.0000 0.7768-0.3167 ( 5640 PWs) bands (ev): -13.3270 -13.3270 -13.2178 -13.2178 -7.9478 -7.9478 -7.7709 -7.7709 -6.8458 -6.8458 -6.5992 -6.5992 -6.1679 -6.1679 -6.0645 -6.0645 -5.5002 -5.5002 -5.2791 -5.2791 -4.6624 -4.6624 -4.5348 -4.5348 1.8084 1.8084 1.8681 1.8681 4.6694 4.6694 5.0458 5.0458 k = 0.0000 0.7864-0.2986 ( 5641 PWs) bands (ev): -13.3259 -13.3259 -13.2199 -13.2199 -7.9454 -7.9454 -7.7693 -7.7693 -6.8444 -6.8444 -6.6012 -6.6012 -6.1724 -6.1724 -6.0698 -6.0698 -5.4987 -5.4987 -5.2827 -5.2827 -4.6538 -4.6538 -4.5289 -4.5289 1.8063 1.8063 1.8752 1.8752 4.6572 4.6572 5.0402 5.0402 k = 0.0000 0.7959-0.2805 ( 5635 PWs) bands (ev): -13.3246 -13.3246 -13.2224 -13.2224 -7.9425 -7.9425 -7.7672 -7.7672 -6.8426 -6.8426 -6.6036 -6.6036 -6.1778 -6.1778 -6.0760 -6.0760 -5.4970 -5.4970 -5.2870 -5.2870 -4.6435 -4.6435 -4.5220 -4.5220 1.8038 1.8038 1.8839 1.8839 4.6437 4.6437 5.0335 5.0335 k = 0.0000 0.8055-0.2624 ( 5633 PWs) bands (ev): -13.3230 -13.3230 -13.2254 -13.2254 -7.9391 -7.9391 -7.7648 -7.7648 -6.8406 -6.8406 -6.6065 -6.6065 -6.1839 -6.1839 -6.0828 -6.0828 -5.4953 -5.4953 -5.2920 -5.2920 -4.6317 -4.6317 -4.5142 -4.5142 1.8011 1.8011 1.8940 1.8940 4.6292 4.6292 5.0255 5.0255 k = 0.0000 0.8150-0.2443 ( 5629 PWs) bands (ev): -13.3212 -13.3212 -13.2287 -13.2287 -7.9352 -7.9352 -7.7620 -7.7620 -6.8382 -6.8382 -6.6097 -6.6097 -6.1907 -6.1907 -6.0901 -6.0901 -5.4936 -5.4936 -5.2978 -5.2978 -4.6184 -4.6184 -4.5055 -4.5055 1.7981 1.7981 1.9055 1.9055 4.6144 4.6144 5.0164 5.0164 k = 0.0000 0.8246-0.2261 ( 5628 PWs) bands (ev): -13.3192 -13.3192 -13.2325 -13.2325 -7.9308 -7.9308 -7.7587 -7.7587 -6.8356 -6.8356 -6.6135 -6.6135 -6.1982 -6.1982 -6.0976 -6.0976 -5.4922 -5.4922 -5.3043 -5.3043 -4.6038 -4.6038 -4.4963 -4.4963 1.7950 1.7950 1.9183 1.9183 4.5997 4.5997 5.0062 5.0062 k = 0.0000 0.8341-0.2080 ( 5632 PWs) bands (ev): -13.3170 -13.3170 -13.2367 -13.2367 -7.9261 -7.9261 -7.7550 -7.7550 -6.8327 -6.8327 -6.6177 -6.6177 -6.2061 -6.2061 -6.1052 -6.1052 -5.4909 -5.4909 -5.3114 -5.3114 -4.5881 -4.5881 -4.4865 -4.4865 1.7919 1.7919 1.9323 1.9323 4.5855 4.5855 4.9949 4.9949 k = 0.0000 0.8437-0.1899 ( 5628 PWs) bands (ev): -13.3146 -13.3146 -13.2413 -13.2413 -7.9210 -7.9210 -7.7509 -7.7509 -6.8294 -6.8294 -6.6223 -6.6223 -6.2144 -6.2144 -6.1127 -6.1127 -5.4900 -5.4900 -5.3191 -5.3191 -4.5714 -4.5714 -4.4764 -4.4764 1.7888 1.7888 1.9474 1.9474 4.5720 4.5720 4.9827 4.9827 k = 0.5000 0.6336 0.5885 ( 5634 PWs) bands (ev): -13.2757 -13.2757 -13.2757 -13.2757 -7.8227 -7.8227 -7.8227 -7.8227 -6.8412 -6.8412 -6.8410 -6.8410 -6.1281 -6.1281 -6.1280 -6.1280 -5.3904 -5.3904 -5.3904 -5.3904 -4.4529 -4.4529 -4.4529 -4.4529 1.9818 1.9818 1.9819 1.9819 4.5635 4.5635 4.5635 4.5635 k = 0.5000 0.6132 0.5885 ( 5632 PWs) bands (ev): -13.2772 -13.2772 -13.2772 -13.2772 -7.8332 -7.8332 -7.8332 -7.8332 -6.8341 -6.8341 -6.8339 -6.8339 -6.1230 -6.1230 -6.1228 -6.1228 -5.3869 -5.3869 -5.3869 -5.3869 -4.4469 -4.4469 -4.4468 -4.4468 1.9800 1.9800 1.9801 1.9801 4.5718 4.5718 4.5719 4.5719 k = 0.5000 0.5927 0.5885 ( 5626 PWs) bands (ev): -13.2789 -13.2789 -13.2789 -13.2789 -7.8443 -7.8443 -7.8443 -7.8443 -6.8258 -6.8258 -6.8257 -6.8257 -6.1171 -6.1171 -6.1169 -6.1169 -5.3836 -5.3836 -5.3836 -5.3836 -4.4404 -4.4404 -4.4403 -4.4403 1.9786 1.9786 1.9786 1.9786 4.5831 4.5831 4.5832 4.5832 k = 0.5000 0.5723 0.5885 ( 5632 PWs) bands (ev): -13.2810 -13.2810 -13.2810 -13.2810 -7.8560 -7.8560 -7.8560 -7.8560 -6.8166 -6.8166 -6.8165 -6.8165 -6.1105 -6.1105 -6.1104 -6.1104 -5.3806 -5.3806 -5.3806 -5.3806 -4.4335 -4.4335 -4.4335 -4.4335 1.9774 1.9774 1.9774 1.9774 4.5974 4.5974 4.5975 4.5975 k = 0.5000 0.5519 0.5885 ( 5628 PWs) bands (ev): -13.2833 -13.2833 -13.2833 -13.2833 -7.8683 -7.8683 -7.8683 -7.8683 -6.8063 -6.8063 -6.8062 -6.8062 -6.1033 -6.1033 -6.1031 -6.1031 -5.3779 -5.3779 -5.3779 -5.3779 -4.4263 -4.4263 -4.4263 -4.4263 1.9766 1.9766 1.9766 1.9766 4.6146 4.6146 4.6146 4.6146 k = 0.5000 0.5314 0.5885 ( 5630 PWs) bands (ev): -13.2858 -13.2858 -13.2858 -13.2858 -7.8810 -7.8810 -7.8810 -7.8810 -6.7953 -6.7953 -6.7952 -6.7952 -6.0953 -6.0953 -6.0952 -6.0952 -5.3756 -5.3756 -5.3756 -5.3756 -4.4189 -4.4189 -4.4189 -4.4189 1.9761 1.9761 1.9762 1.9762 4.6345 4.6345 4.6346 4.6346 k = 0.5000 0.5110 0.5885 ( 5628 PWs) bands (ev): -13.2886 -13.2886 -13.2886 -13.2886 -7.8940 -7.8940 -7.8940 -7.8940 -6.7834 -6.7834 -6.7834 -6.7834 -6.0866 -6.0866 -6.0865 -6.0865 -5.3736 -5.3736 -5.3735 -5.3735 -4.4113 -4.4113 -4.4113 -4.4113 1.9760 1.9760 1.9760 1.9760 4.6572 4.6572 4.6573 4.6573 k = 0.5000 0.4905 0.5885 ( 5636 PWs) bands (ev): -13.2916 -13.2916 -13.2916 -13.2916 -7.9074 -7.9074 -7.9074 -7.9074 -6.7710 -6.7710 -6.7710 -6.7710 -6.0772 -6.0772 -6.0771 -6.0771 -5.3719 -5.3719 -5.3719 -5.3719 -4.4036 -4.4036 -4.4036 -4.4036 1.9762 1.9762 1.9762 1.9762 4.6824 4.6824 4.6825 4.6825 k = 0.5000 0.4701 0.5885 ( 5636 PWs) bands (ev): -13.2947 -13.2947 -13.2947 -13.2947 -7.9209 -7.9209 -7.9209 -7.9209 -6.7581 -6.7581 -6.7581 -6.7581 -6.0671 -6.0671 -6.0670 -6.0670 -5.3706 -5.3706 -5.3706 -5.3706 -4.3958 -4.3958 -4.3958 -4.3958 1.9767 1.9767 1.9767 1.9767 4.7100 4.7100 4.7101 4.7101 k = 0.5000 0.4497 0.5885 ( 5626 PWs) bands (ev): -13.2979 -13.2979 -13.2979 -13.2979 -7.9345 -7.9345 -7.9345 -7.9345 -6.7448 -6.7448 -6.7448 -6.7448 -6.0562 -6.0562 -6.0561 -6.0561 -5.3697 -5.3697 -5.3697 -5.3697 -4.3880 -4.3880 -4.3880 -4.3880 1.9775 1.9775 1.9775 1.9775 4.7398 4.7398 4.7399 4.7399 k = 0.5000 0.4292 0.5885 ( 5624 PWs) bands (ev): -13.3013 -13.3013 -13.3013 -13.3013 -7.9482 -7.9482 -7.9482 -7.9482 -6.7313 -6.7313 -6.7313 -6.7313 -6.0446 -6.0446 -6.0446 -6.0446 -5.3693 -5.3693 -5.3693 -5.3693 -4.3802 -4.3802 -4.3802 -4.3802 1.9786 1.9786 1.9786 1.9786 4.7715 4.7715 4.7716 4.7716 k = 0.5000 0.4088 0.5885 ( 5634 PWs) bands (ev): -13.3048 -13.3048 -13.3048 -13.3048 -7.9618 -7.9618 -7.9618 -7.9618 -6.7178 -6.7178 -6.7178 -6.7178 -6.0323 -6.0323 -6.0323 -6.0323 -5.3693 -5.3693 -5.3693 -5.3693 -4.3726 -4.3726 -4.3726 -4.3726 1.9800 1.9800 1.9800 1.9800 4.8048 4.8048 4.8049 4.8049 k = 0.5000 0.3883 0.5885 ( 5638 PWs) bands (ev): -13.3083 -13.3083 -13.3083 -13.3083 -7.9752 -7.9752 -7.9752 -7.9752 -6.7044 -6.7044 -6.7043 -6.7043 -6.0193 -6.0193 -6.0192 -6.0192 -5.3697 -5.3697 -5.3697 -5.3697 -4.3652 -4.3652 -4.3652 -4.3652 1.9816 1.9816 1.9816 1.9816 4.8394 4.8394 4.8395 4.8395 k = 0.5000 0.3679 0.5885 ( 5630 PWs) bands (ev): -13.3119 -13.3119 -13.3119 -13.3119 -7.9884 -7.9884 -7.9884 -7.9884 -6.6911 -6.6911 -6.6911 -6.6911 -6.0056 -6.0056 -6.0055 -6.0055 -5.3705 -5.3705 -5.3705 -5.3705 -4.3580 -4.3580 -4.3580 -4.3580 1.9834 1.9834 1.9835 1.9835 4.8750 4.8750 4.8751 4.8751 k = 0.5000 0.3475 0.5885 ( 5630 PWs) bands (ev): -13.3154 -13.3154 -13.3154 -13.3154 -8.0013 -8.0013 -8.0013 -8.0013 -6.6781 -6.6781 -6.6781 -6.6781 -5.9912 -5.9912 -5.9912 -5.9912 -5.3718 -5.3718 -5.3718 -5.3718 -4.3511 -4.3511 -4.3511 -4.3511 1.9854 1.9854 1.9855 1.9855 4.9110 4.9110 4.9111 4.9111 k = 0.5000 0.3270 0.5885 ( 5626 PWs) bands (ev): -13.3190 -13.3190 -13.3190 -13.3190 -8.0138 -8.0138 -8.0138 -8.0138 -6.6656 -6.6656 -6.6656 -6.6656 -5.9762 -5.9762 -5.9762 -5.9762 -5.3735 -5.3735 -5.3735 -5.3735 -4.3445 -4.3445 -4.3445 -4.3445 1.9876 1.9876 1.9877 1.9877 4.9471 4.9471 4.9472 4.9472 k = 0.5000 0.3066 0.5885 ( 5628 PWs) bands (ev): -13.3225 -13.3225 -13.3225 -13.3225 -8.0259 -8.0259 -8.0259 -8.0259 -6.6536 -6.6536 -6.6536 -6.6536 -5.9607 -5.9607 -5.9607 -5.9607 -5.3757 -5.3757 -5.3757 -5.3757 -4.3382 -4.3382 -4.3382 -4.3382 1.9899 1.9899 1.9900 1.9900 4.9827 4.9827 4.9828 4.9828 k = 0.5000 0.2862 0.5885 ( 5630 PWs) bands (ev): -13.3259 -13.3259 -13.3259 -13.3259 -8.0375 -8.0375 -8.0375 -8.0375 -6.6423 -6.6423 -6.6422 -6.6422 -5.9448 -5.9448 -5.9448 -5.9448 -5.3783 -5.3783 -5.3783 -5.3783 -4.3324 -4.3324 -4.3324 -4.3324 1.9923 1.9923 1.9924 1.9924 5.0174 5.0174 5.0175 5.0175 k = 0.5000 0.2657 0.5885 ( 5628 PWs) bands (ev): -13.3291 -13.3291 -13.3291 -13.3291 -8.0486 -8.0486 -8.0486 -8.0486 -6.6316 -6.6316 -6.6315 -6.6315 -5.9286 -5.9286 -5.9286 -5.9286 -5.3814 -5.3814 -5.3814 -5.3814 -4.3269 -4.3269 -4.3269 -4.3269 1.9948 1.9948 1.9948 1.9948 5.0507 5.0507 5.0508 5.0508 k = 0.5000 0.2453 0.5885 ( 5624 PWs) bands (ev): -13.3323 -13.3323 -13.3323 -13.3323 -8.0590 -8.0590 -8.0590 -8.0590 -6.6216 -6.6216 -6.6216 -6.6216 -5.9122 -5.9122 -5.9122 -5.9122 -5.3848 -5.3848 -5.3848 -5.3848 -4.3219 -4.3219 -4.3219 -4.3219 1.9972 1.9972 1.9973 1.9973 5.0822 5.0822 5.0822 5.0822 k = 0.5000 0.2248 0.5885 ( 5620 PWs) bands (ev): -13.3353 -13.3353 -13.3353 -13.3353 -8.0688 -8.0688 -8.0688 -8.0688 -6.6124 -6.6124 -6.6124 -6.6124 -5.8958 -5.8958 -5.8958 -5.8958 -5.3886 -5.3886 -5.3885 -5.3885 -4.3173 -4.3173 -4.3173 -4.3173 1.9996 1.9996 1.9997 1.9997 5.1116 5.1116 5.1117 5.1117 k = 0.5000 0.2044 0.5885 ( 5624 PWs) bands (ev): -13.3381 -13.3381 -13.3381 -13.3381 -8.0779 -8.0779 -8.0779 -8.0779 -6.6040 -6.6040 -6.6040 -6.6040 -5.8796 -5.8796 -5.8796 -5.8796 -5.3926 -5.3926 -5.3926 -5.3926 -4.3132 -4.3132 -4.3132 -4.3132 2.0019 2.0019 2.0020 2.0020 5.1389 5.1389 5.1389 5.1389 k = 0.5000 0.1840 0.5885 ( 5622 PWs) bands (ev): -13.3407 -13.3407 -13.3407 -13.3407 -8.0862 -8.0862 -8.0862 -8.0862 -6.5965 -6.5965 -6.5964 -6.5964 -5.8638 -5.8638 -5.8638 -5.8638 -5.3969 -5.3969 -5.3969 -5.3969 -4.3095 -4.3095 -4.3095 -4.3095 2.0042 2.0042 2.0042 2.0042 5.1641 5.1641 5.1641 5.1641 k = 0.5000 0.1635 0.5885 ( 5614 PWs) bands (ev): -13.3431 -13.3431 -13.3431 -13.3431 -8.0938 -8.0938 -8.0938 -8.0938 -6.5897 -6.5897 -6.5897 -6.5897 -5.8486 -5.8486 -5.8485 -5.8485 -5.4013 -5.4013 -5.4013 -5.4013 -4.3063 -4.3063 -4.3063 -4.3063 2.0063 2.0063 2.0063 2.0063 5.1873 5.1873 5.1874 5.1874 k = 0.5000 0.1431 0.5885 ( 5616 PWs) bands (ev): -13.3452 -13.3452 -13.3452 -13.3452 -8.1005 -8.1005 -8.1005 -8.1005 -6.5838 -6.5838 -6.5838 -6.5838 -5.8342 -5.8342 -5.8341 -5.8341 -5.4058 -5.4058 -5.4058 -5.4058 -4.3035 -4.3035 -4.3035 -4.3035 2.0082 2.0082 2.0082 2.0082 5.2089 5.2089 5.2090 5.2090 k = 0.5000 0.1226 0.5885 ( 5606 PWs) bands (ev): -13.3471 -13.3471 -13.3471 -13.3471 -8.1064 -8.1064 -8.1064 -8.1064 -6.5787 -6.5787 -6.5786 -6.5786 -5.8209 -5.8209 -5.8209 -5.8209 -5.4102 -5.4102 -5.4101 -5.4101 -4.3011 -4.3011 -4.3011 -4.3011 2.0099 2.0099 2.0099 2.0099 5.2292 5.2292 5.2292 5.2292 k = 0.5000 0.1022 0.5885 ( 5610 PWs) bands (ev): -13.3487 -13.3487 -13.3487 -13.3487 -8.1115 -8.1115 -8.1115 -8.1115 -6.5744 -6.5744 -6.5744 -6.5744 -5.8091 -5.8091 -5.8090 -5.8090 -5.4143 -5.4143 -5.4143 -5.4143 -4.2991 -4.2991 -4.2991 -4.2991 2.0113 2.0113 2.0114 2.0114 5.2484 5.2484 5.2484 5.2484 k = 0.5000 0.0818 0.5885 ( 5606 PWs) bands (ev): -13.3501 -13.3501 -13.3501 -13.3501 -8.1156 -8.1156 -8.1156 -8.1156 -6.5709 -6.5709 -6.5709 -6.5709 -5.7989 -5.7989 -5.7988 -5.7988 -5.4180 -5.4180 -5.4179 -5.4179 -4.2974 -4.2974 -4.2974 -4.2974 2.0126 2.0126 2.0127 2.0127 5.2664 5.2664 5.2664 5.2664 k = 0.5000 0.0613 0.5885 ( 5596 PWs) bands (ev): -13.3511 -13.3511 -13.3511 -13.3511 -8.1188 -8.1188 -8.1188 -8.1188 -6.5682 -6.5682 -6.5681 -6.5681 -5.7906 -5.7906 -5.7905 -5.7905 -5.4211 -5.4211 -5.4210 -5.4210 -4.2962 -4.2962 -4.2962 -4.2962 2.0136 2.0136 2.0136 2.0136 5.2829 5.2829 5.2829 5.2829 k = 0.5000 0.0409 0.5885 ( 5600 PWs) bands (ev): -13.3519 -13.3519 -13.3519 -13.3519 -8.1211 -8.1211 -8.1211 -8.1211 -6.5663 -6.5663 -6.5662 -6.5662 -5.7845 -5.7845 -5.7844 -5.7844 -5.4234 -5.4234 -5.4234 -5.4234 -4.2953 -4.2953 -4.2953 -4.2953 2.0143 2.0143 2.0143 2.0143 5.2972 5.2972 5.2972 5.2972 k = 0.5000 0.0204 0.5885 ( 5594 PWs) bands (ev): -13.3524 -13.3524 -13.3524 -13.3524 -8.1225 -8.1225 -8.1225 -8.1225 -6.5651 -6.5651 -6.5651 -6.5651 -5.7808 -5.7808 -5.7807 -5.7807 -5.4249 -5.4249 -5.4249 -5.4249 -4.2948 -4.2948 -4.2948 -4.2948 2.0147 2.0147 2.0148 2.0148 5.3073 5.3073 5.3073 5.3073 k = 0.5000-0.0000 0.5885 ( 5596 PWs) bands (ev): -13.3525 -13.3525 -13.3525 -13.3525 -8.1230 -8.1230 -8.1230 -8.1230 -6.5648 -6.5648 -6.5647 -6.5647 -5.7795 -5.7795 -5.7794 -5.7794 -5.4254 -5.4254 -5.4254 -5.4254 -4.2946 -4.2946 -4.2946 -4.2946 2.0148 2.0148 2.0149 2.0149 5.3111 5.3111 5.3111 5.3111 k = 0.5000-0.0000 0.5885 ( 5596 PWs) bands (ev): -13.3525 -13.3525 -13.3525 -13.3525 -8.1230 -8.1230 -8.1230 -8.1230 -6.5648 -6.5648 -6.5647 -6.5647 -5.7795 -5.7795 -5.7794 -5.7794 -5.4254 -5.4254 -5.4254 -5.4254 -4.2946 -4.2946 -4.2946 -4.2946 2.0148 2.0148 2.0149 2.0149 5.3111 5.3111 5.3111 5.3111 k = 0.5000-0.0000 0.5682 ( 5590 PWs) bands (ev): -13.3526 -13.3526 -13.3526 -13.3526 -8.1221 -8.1221 -8.1220 -8.1220 -6.5652 -6.5652 -6.5651 -6.5651 -5.7798 -5.7798 -5.7798 -5.7798 -5.4258 -5.4258 -5.4258 -5.4258 -4.2947 -4.2947 -4.2947 -4.2947 2.0151 2.0151 2.0151 2.0151 5.3076 5.3076 5.3076 5.3076 k = 0.5000-0.0000 0.5479 ( 5590 PWs) bands (ev): -13.3528 -13.3528 -13.3528 -13.3528 -8.1192 -8.1192 -8.1192 -8.1192 -6.5665 -6.5665 -6.5664 -6.5664 -5.7808 -5.7808 -5.7807 -5.7807 -5.4270 -5.4270 -5.4270 -5.4270 -4.2948 -4.2948 -4.2948 -4.2948 2.0157 2.0157 2.0158 2.0158 5.2981 5.2981 5.2981 5.2981 k = 0.5000-0.0000 0.5276 ( 5592 PWs) bands (ev): -13.3532 -13.3532 -13.3532 -13.3532 -8.1145 -8.1145 -8.1145 -8.1145 -6.5687 -6.5687 -6.5686 -6.5686 -5.7825 -5.7825 -5.7824 -5.7824 -5.4290 -5.4290 -5.4290 -5.4290 -4.2951 -4.2951 -4.2950 -4.2950 2.0168 2.0168 2.0169 2.0169 5.2844 5.2844 5.2844 5.2844 k = 0.5000-0.0000 0.5073 ( 5586 PWs) bands (ev): -13.3537 -13.3537 -13.3537 -13.3537 -8.1080 -8.1080 -8.1080 -8.1080 -6.5717 -6.5717 -6.5717 -6.5717 -5.7847 -5.7847 -5.7847 -5.7847 -5.4318 -5.4318 -5.4318 -5.4318 -4.2953 -4.2953 -4.2953 -4.2953 2.0184 2.0184 2.0185 2.0185 5.2679 5.2679 5.2679 5.2679 k = 0.5000-0.0000 0.4870 ( 5594 PWs) bands (ev): -13.3544 -13.3544 -13.3544 -13.3544 -8.0997 -8.0997 -8.0997 -8.0997 -6.5757 -6.5757 -6.5756 -6.5756 -5.7877 -5.7877 -5.7876 -5.7876 -5.4354 -5.4354 -5.4353 -5.4353 -4.2957 -4.2957 -4.2957 -4.2957 2.0204 2.0204 2.0205 2.0205 5.2492 5.2492 5.2492 5.2492 k = 0.5000-0.0000 0.4667 ( 5600 PWs) bands (ev): -13.3552 -13.3552 -13.3552 -13.3552 -8.0896 -8.0896 -8.0896 -8.0896 -6.5805 -6.5805 -6.5805 -6.5805 -5.7911 -5.7911 -5.7911 -5.7911 -5.4396 -5.4396 -5.4396 -5.4396 -4.2961 -4.2961 -4.2961 -4.2961 2.0229 2.0229 2.0230 2.0230 5.2285 5.2285 5.2285 5.2285 k = 0.5000-0.0000 0.4464 ( 5602 PWs) bands (ev): -13.3561 -13.3561 -13.3561 -13.3561 -8.0778 -8.0778 -8.0778 -8.0778 -6.5863 -6.5863 -6.5862 -6.5862 -5.7952 -5.7952 -5.7951 -5.7951 -5.4445 -5.4445 -5.4445 -5.4445 -4.2964 -4.2964 -4.2964 -4.2964 2.0259 2.0259 2.0259 2.0259 5.2060 5.2060 5.2060 5.2060 k = 0.5000-0.0000 0.4262 ( 5598 PWs) bands (ev): -13.3571 -13.3571 -13.3571 -13.3571 -8.0644 -8.0644 -8.0644 -8.0644 -6.5929 -6.5929 -6.5928 -6.5928 -5.7998 -5.7998 -5.7997 -5.7997 -5.4501 -5.4501 -5.4501 -5.4501 -4.2968 -4.2968 -4.2968 -4.2968 2.0294 2.0294 2.0294 2.0294 5.1817 5.1817 5.1817 5.1817 k = 0.5000-0.0000 0.4059 ( 5590 PWs) bands (ev): -13.3582 -13.3582 -13.3582 -13.3582 -8.0494 -8.0494 -8.0494 -8.0494 -6.6004 -6.6004 -6.6003 -6.6003 -5.8048 -5.8048 -5.8047 -5.8047 -5.4562 -5.4562 -5.4562 -5.4562 -4.2971 -4.2971 -4.2970 -4.2970 2.0333 2.0333 2.0334 2.0334 5.1557 5.1557 5.1557 5.1557 k = 0.5000-0.0000 0.3856 ( 5596 PWs) bands (ev): -13.3594 -13.3594 -13.3594 -13.3594 -8.0331 -8.0331 -8.0331 -8.0331 -6.6088 -6.6088 -6.6088 -6.6088 -5.8102 -5.8102 -5.8102 -5.8102 -5.4628 -5.4628 -5.4628 -5.4628 -4.2973 -4.2973 -4.2973 -4.2973 2.0378 2.0378 2.0378 2.0378 5.1281 5.1281 5.1281 5.1281 k = 0.5000-0.0000 0.3653 ( 5592 PWs) bands (ev): -13.3606 -13.3606 -13.3606 -13.3606 -8.0153 -8.0153 -8.0153 -8.0153 -6.6181 -6.6181 -6.6181 -6.6181 -5.8161 -5.8161 -5.8160 -5.8160 -5.4698 -5.4698 -5.4698 -5.4698 -4.2974 -4.2974 -4.2974 -4.2974 2.0427 2.0427 2.0427 2.0427 5.0991 5.0991 5.0991 5.0991 k = 0.5000-0.0000 0.3450 ( 5594 PWs) bands (ev): -13.3619 -13.3619 -13.3619 -13.3619 -7.9964 -7.9964 -7.9964 -7.9964 -6.6283 -6.6283 -6.6283 -6.6283 -5.8222 -5.8222 -5.8221 -5.8221 -5.4772 -5.4772 -5.4771 -5.4771 -4.2974 -4.2974 -4.2974 -4.2974 2.0480 2.0480 2.0481 2.0481 5.0689 5.0689 5.0689 5.0689 k = 0.5000-0.0000 0.3247 ( 5602 PWs) bands (ev): -13.3633 -13.3633 -13.3633 -13.3633 -7.9765 -7.9765 -7.9765 -7.9765 -6.6394 -6.6394 -6.6393 -6.6393 -5.8286 -5.8286 -5.8285 -5.8285 -5.4847 -5.4847 -5.4847 -5.4847 -4.2973 -4.2973 -4.2973 -4.2973 2.0538 2.0538 2.0538 2.0538 5.0377 5.0377 5.0377 5.0377 k = 0.5000-0.0000 0.3044 ( 5604 PWs) bands (ev): -13.3647 -13.3647 -13.3647 -13.3647 -7.9556 -7.9556 -7.9556 -7.9556 -6.6512 -6.6512 -6.6512 -6.6512 -5.8351 -5.8351 -5.8351 -5.8351 -5.4924 -5.4924 -5.4924 -5.4924 -4.2970 -4.2970 -4.2970 -4.2970 2.0599 2.0599 2.0599 2.0599 5.0060 5.0060 5.0060 5.0060 k = 0.5000-0.0000 0.2841 ( 5612 PWs) bands (ev): -13.3660 -13.3660 -13.3660 -13.3660 -7.9340 -7.9340 -7.9340 -7.9340 -6.6638 -6.6638 -6.6637 -6.6637 -5.8418 -5.8418 -5.8417 -5.8417 -5.5001 -5.5001 -5.5001 -5.5001 -4.2967 -4.2967 -4.2967 -4.2967 2.0662 2.0662 2.0663 2.0663 4.9739 4.9739 4.9739 4.9739 k = 0.5000-0.0000 0.2638 ( 5608 PWs) bands (ev): -13.3674 -13.3674 -13.3674 -13.3674 -7.9118 -7.9118 -7.9118 -7.9118 -6.6770 -6.6770 -6.6769 -6.6769 -5.8485 -5.8485 -5.8484 -5.8484 -5.5077 -5.5077 -5.5077 -5.5077 -4.2962 -4.2962 -4.2962 -4.2962 2.0729 2.0729 2.0729 2.0729 4.9418 4.9418 4.9418 4.9418 k = 0.5000-0.0000 0.2435 ( 5614 PWs) bands (ev): -13.3687 -13.3687 -13.3687 -13.3687 -7.8894 -7.8894 -7.8893 -7.8893 -6.6907 -6.6907 -6.6907 -6.6907 -5.8551 -5.8551 -5.8550 -5.8550 -5.5151 -5.5151 -5.5151 -5.5151 -4.2956 -4.2956 -4.2956 -4.2956 2.0796 2.0796 2.0797 2.0797 4.9102 4.9102 4.9102 4.9102 k = 0.5000-0.0000 0.2232 ( 5606 PWs) bands (ev): -13.3700 -13.3700 -13.3700 -13.3700 -7.8668 -7.8668 -7.8668 -7.8668 -6.7049 -6.7049 -6.7048 -6.7048 -5.8615 -5.8615 -5.8615 -5.8615 -5.5223 -5.5223 -5.5223 -5.5223 -4.2949 -4.2949 -4.2949 -4.2949 2.0864 2.0864 2.0865 2.0865 4.8794 4.8794 4.8794 4.8794 k = 0.5000-0.0000 0.2029 ( 5608 PWs) bands (ev): -13.3713 -13.3713 -13.3713 -13.3713 -7.8445 -7.8445 -7.8445 -7.8445 -6.7192 -6.7192 -6.7192 -6.7192 -5.8678 -5.8678 -5.8677 -5.8677 -5.5291 -5.5291 -5.5291 -5.5291 -4.2942 -4.2942 -4.2942 -4.2942 2.0932 2.0932 2.0932 2.0932 4.8497 4.8497 4.8497 4.8497 k = 0.5000-0.0000 0.1826 ( 5614 PWs) bands (ev): -13.3724 -13.3724 -13.3724 -13.3724 -7.8227 -7.8227 -7.8227 -7.8227 -6.7336 -6.7336 -6.7335 -6.7335 -5.8737 -5.8737 -5.8737 -5.8737 -5.5355 -5.5355 -5.5355 -5.5355 -4.2935 -4.2935 -4.2935 -4.2935 2.0997 2.0997 2.0998 2.0998 4.8216 4.8216 4.8216 4.8216 k = 0.5000-0.0000 0.1623 ( 5604 PWs) bands (ev): -13.3735 -13.3735 -13.3735 -13.3735 -7.8017 -7.8017 -7.8017 -7.8017 -6.7477 -6.7477 -6.7476 -6.7476 -5.8793 -5.8793 -5.8792 -5.8792 -5.5413 -5.5413 -5.5413 -5.5413 -4.2927 -4.2927 -4.2927 -4.2927 2.1060 2.1060 2.1060 2.1060 4.7953 4.7953 4.7953 4.7954 k = 0.5000-0.0000 0.1421 ( 5606 PWs) bands (ev): -13.3745 -13.3745 -13.3745 -13.3745 -7.7819 -7.7819 -7.7819 -7.7819 -6.7613 -6.7613 -6.7612 -6.7612 -5.8844 -5.8844 -5.8843 -5.8843 -5.5467 -5.5467 -5.5467 -5.5467 -4.2919 -4.2919 -4.2919 -4.2919 2.1119 2.1119 2.1119 2.1119 4.7713 4.7713 4.7713 4.7713 k = 0.5000-0.0000 0.1218 ( 5598 PWs) bands (ev): -13.3754 -13.3754 -13.3754 -13.3754 -7.7637 -7.7637 -7.7637 -7.7637 -6.7740 -6.7740 -6.7740 -6.7740 -5.8889 -5.8889 -5.8889 -5.8889 -5.5513 -5.5513 -5.5513 -5.5513 -4.2912 -4.2912 -4.2912 -4.2912 2.1173 2.1173 2.1173 2.1173 4.7499 4.7499 4.7499 4.7499 k = 0.5000-0.0000 0.1015 ( 5604 PWs) bands (ev): -13.3761 -13.3761 -13.3761 -13.3761 -7.7474 -7.7474 -7.7474 -7.7474 -6.7857 -6.7857 -6.7856 -6.7856 -5.8929 -5.8929 -5.8928 -5.8928 -5.5554 -5.5554 -5.5554 -5.5554 -4.2905 -4.2905 -4.2905 -4.2905 2.1220 2.1220 2.1220 2.1220 4.7312 4.7312 4.7312 4.7312 k = 0.5000-0.0000 0.0812 ( 5610 PWs) bands (ev): -13.3768 -13.3768 -13.3768 -13.3768 -7.7334 -7.7334 -7.7334 -7.7334 -6.7958 -6.7958 -6.7958 -6.7958 -5.8962 -5.8962 -5.8962 -5.8962 -5.5588 -5.5588 -5.5588 -5.5588 -4.2900 -4.2900 -4.2900 -4.2900 2.1261 2.1261 2.1261 2.1261 4.7156 4.7156 4.7156 4.7156 k = 0.5000-0.0000 0.0609 ( 5614 PWs) bands (ev): -13.3773 -13.3773 -13.3773 -13.3773 -7.7221 -7.7221 -7.7221 -7.7221 -6.8040 -6.8040 -6.8040 -6.8040 -5.8988 -5.8988 -5.8988 -5.8988 -5.5614 -5.5614 -5.5614 -5.5614 -4.2895 -4.2895 -4.2895 -4.2895 2.1293 2.1293 2.1293 2.1293 4.7032 4.7032 4.7032 4.7032 k = 0.5000-0.0000 0.0406 ( 5614 PWs) bands (ev): -13.3777 -13.3777 -13.3777 -13.3777 -7.7137 -7.7137 -7.7137 -7.7137 -6.8102 -6.8102 -6.8102 -6.8102 -5.9007 -5.9007 -5.9007 -5.9007 -5.5633 -5.5633 -5.5633 -5.5633 -4.2892 -4.2892 -4.2892 -4.2892 2.1317 2.1317 2.1317 2.1317 4.6943 4.6943 4.6943 4.6943 k = 0.5000-0.0000 0.0203 ( 5612 PWs) bands (ev): -13.3779 -13.3779 -13.3779 -13.3779 -7.7086 -7.7086 -7.7086 -7.7086 -6.8140 -6.8140 -6.8140 -6.8140 -5.9019 -5.9019 -5.9019 -5.9019 -5.5644 -5.5644 -5.5644 -5.5644 -4.2890 -4.2890 -4.2890 -4.2890 2.1331 2.1331 2.1331 2.1331 4.6888 4.6888 4.6888 4.6888 k = 0.5000-0.0000-0.0000 ( 5610 PWs) bands (ev): -13.3780 -13.3780 -13.3780 -13.3780 -7.7069 -7.7069 -7.7069 -7.7069 -6.8153 -6.8153 -6.8153 -6.8153 -5.9023 -5.9023 -5.9023 -5.9023 -5.5648 -5.5648 -5.5648 -5.5648 -4.2889 -4.2889 -4.2889 -4.2889 2.1336 2.1336 2.1336 2.1336 4.6870 4.6870 4.6870 4.6870 k = 0.0000 0.0000 0.5885 ( 5590 PWs) bands (ev): -13.3572 -13.3572 -13.3572 -13.3572 -7.9996 -7.9996 -7.9996 -7.9996 -6.7383 -6.7383 -6.7383 -6.7383 -5.8418 -5.8418 -5.8418 -5.8418 -5.3544 -5.3544 -5.3544 -5.3544 -4.2605 -4.2605 -4.2605 -4.2605 2.1383 2.1383 2.1383 2.1383 4.5183 4.5183 4.5183 4.5183 k = 0.0200-0.0000 0.5885 ( 5578 PWs) bands (ev): -13.3572 -13.3572 -13.3572 -13.3572 -8.0001 -8.0001 -8.0001 -8.0001 -6.7375 -6.7375 -6.7375 -6.7375 -5.8417 -5.8417 -5.8416 -5.8416 -5.3546 -5.3546 -5.3546 -5.3546 -4.2607 -4.2607 -4.2607 -4.2607 2.1377 2.1377 2.1378 2.1378 4.5200 4.5200 4.5200 4.5200 k = 0.0400-0.0000 0.5885 ( 5578 PWs) bands (ev): -13.3571 -13.3571 -13.3571 -13.3571 -8.0018 -8.0018 -8.0018 -8.0018 -6.7353 -6.7353 -6.7353 -6.7353 -5.8411 -5.8411 -5.8411 -5.8411 -5.3553 -5.3553 -5.3553 -5.3553 -4.2610 -4.2610 -4.2610 -4.2610 2.1362 2.1362 2.1362 2.1362 4.5250 4.5250 4.5250 4.5250 k = 0.0600-0.0000 0.5885 ( 5582 PWs) bands (ev): -13.3570 -13.3570 -13.3570 -13.3570 -8.0044 -8.0044 -8.0044 -8.0044 -6.7317 -6.7317 -6.7317 -6.7317 -5.8402 -5.8402 -5.8402 -5.8402 -5.3564 -5.3564 -5.3564 -5.3564 -4.2617 -4.2617 -4.2617 -4.2617 2.1336 2.1336 2.1336 2.1336 4.5333 4.5333 4.5333 4.5333 k = 0.0800-0.0000 0.5885 ( 5590 PWs) bands (ev): -13.3569 -13.3569 -13.3569 -13.3569 -8.0081 -8.0081 -8.0081 -8.0081 -6.7267 -6.7267 -6.7267 -6.7267 -5.8389 -5.8389 -5.8389 -5.8389 -5.3579 -5.3579 -5.3579 -5.3579 -4.2626 -4.2626 -4.2626 -4.2626 2.1301 2.1301 2.1301 2.1301 4.5449 4.5449 4.5449 4.5449 k = 0.1000-0.0000 0.5885 ( 5586 PWs) bands (ev): -13.3568 -13.3568 -13.3568 -13.3568 -8.0127 -8.0127 -8.0127 -8.0127 -6.7204 -6.7204 -6.7204 -6.7204 -5.8372 -5.8372 -5.8372 -5.8372 -5.3598 -5.3598 -5.3598 -5.3598 -4.2638 -4.2638 -4.2638 -4.2638 2.1256 2.1256 2.1256 2.1256 4.5596 4.5596 4.5596 4.5596 k = 0.1200-0.0000 0.5885 ( 5588 PWs) bands (ev): -13.3566 -13.3566 -13.3566 -13.3566 -8.0181 -8.0181 -8.0181 -8.0181 -6.7131 -6.7131 -6.7130 -6.7130 -5.8353 -5.8353 -5.8352 -5.8352 -5.3622 -5.3622 -5.3622 -5.3622 -4.2651 -4.2651 -4.2651 -4.2651 2.1204 2.1204 2.1204 2.1204 4.5775 4.5775 4.5775 4.5775 k = 0.1400-0.0000 0.5885 ( 5588 PWs) bands (ev): -13.3564 -13.3564 -13.3563 -13.3563 -8.0242 -8.0242 -8.0242 -8.0242 -6.7047 -6.7047 -6.7046 -6.7046 -5.8329 -5.8329 -5.8329 -5.8329 -5.3649 -5.3649 -5.3649 -5.3649 -4.2667 -4.2667 -4.2667 -4.2667 2.1144 2.1144 2.1145 2.1145 4.5985 4.5985 4.5985 4.5985 k = 0.1600-0.0000 0.5885 ( 5590 PWs) bands (ev): -13.3561 -13.3561 -13.3561 -13.3561 -8.0308 -8.0308 -8.0308 -8.0308 -6.6955 -6.6955 -6.6954 -6.6954 -5.8303 -5.8303 -5.8303 -5.8303 -5.3680 -5.3680 -5.3680 -5.3680 -4.2684 -4.2684 -4.2684 -4.2684 2.1079 2.1079 2.1079 2.1079 4.6224 4.6224 4.6224 4.6224 k = 0.1800-0.0000 0.5885 ( 5594 PWs) bands (ev): -13.3559 -13.3559 -13.3559 -13.3559 -8.0380 -8.0380 -8.0380 -8.0380 -6.6856 -6.6856 -6.6855 -6.6855 -5.8274 -5.8274 -5.8273 -5.8273 -5.3714 -5.3714 -5.3714 -5.3714 -4.2703 -4.2703 -4.2703 -4.2703 2.1009 2.1009 2.1009 2.1009 4.6492 4.6492 4.6492 4.6492 k = 0.2000-0.0000 0.5885 ( 5596 PWs) bands (ev): -13.3556 -13.3556 -13.3556 -13.3556 -8.0454 -8.0454 -8.0454 -8.0454 -6.6752 -6.6752 -6.6751 -6.6751 -5.8242 -5.8242 -5.8241 -5.8241 -5.3752 -5.3752 -5.3752 -5.3752 -4.2723 -4.2723 -4.2723 -4.2723 2.0935 2.0935 2.0935 2.0935 4.6787 4.6787 4.6787 4.6787 k = 0.2200-0.0000 0.5885 ( 5600 PWs) bands (ev): -13.3553 -13.3553 -13.3553 -13.3553 -8.0531 -8.0531 -8.0531 -8.0531 -6.6644 -6.6644 -6.6644 -6.6644 -5.8207 -5.8207 -5.8207 -5.8207 -5.3791 -5.3791 -5.3791 -5.3791 -4.2743 -4.2743 -4.2743 -4.2743 2.0858 2.0858 2.0859 2.0859 4.7108 4.7108 4.7108 4.7108 k = 0.2400-0.0000 0.5885 ( 5598 PWs) bands (ev): -13.3550 -13.3550 -13.3550 -13.3550 -8.0609 -8.0609 -8.0609 -8.0609 -6.6536 -6.6536 -6.6535 -6.6535 -5.8171 -5.8171 -5.8170 -5.8170 -5.3833 -5.3833 -5.3833 -5.3833 -4.2764 -4.2764 -4.2764 -4.2764 2.0781 2.0781 2.0781 2.0781 4.7455 4.7455 4.7455 4.7455 k = 0.2600-0.0000 0.5885 ( 5596 PWs) bands (ev): -13.3547 -13.3547 -13.3547 -13.3547 -8.0686 -8.0686 -8.0686 -8.0686 -6.6427 -6.6427 -6.6426 -6.6426 -5.8133 -5.8133 -5.8132 -5.8132 -5.3877 -5.3877 -5.3877 -5.3877 -4.2786 -4.2786 -4.2786 -4.2786 2.0704 2.0704 2.0704 2.0704 4.7826 4.7826 4.7826 4.7826 k = 0.2800-0.0000 0.5885 ( 5596 PWs) bands (ev): -13.3544 -13.3544 -13.3544 -13.3544 -8.0761 -8.0761 -8.0761 -8.0761 -6.6320 -6.6320 -6.6320 -6.6320 -5.8093 -5.8093 -5.8093 -5.8093 -5.3922 -5.3922 -5.3922 -5.3922 -4.2807 -4.2807 -4.2807 -4.2807 2.0628 2.0628 2.0628 2.0628 4.8219 4.8219 4.8219 4.8219 k = 0.3000-0.0000 0.5885 ( 5600 PWs) bands (ev): -13.3542 -13.3542 -13.3542 -13.3542 -8.0834 -8.0834 -8.0834 -8.0834 -6.6217 -6.6217 -6.6217 -6.6217 -5.8054 -5.8054 -5.8053 -5.8053 -5.3967 -5.3967 -5.3967 -5.3967 -4.2828 -4.2828 -4.2828 -4.2828 2.0554 2.0554 2.0555 2.0555 4.8633 4.8633 4.8633 4.8633 k = 0.3200-0.0000 0.5885 ( 5606 PWs) bands (ev): -13.3539 -13.3539 -13.3539 -13.3539 -8.0903 -8.0903 -8.0903 -8.0903 -6.6119 -6.6119 -6.6118 -6.6118 -5.8014 -5.8014 -5.8014 -5.8014 -5.4011 -5.4011 -5.4011 -5.4011 -4.2848 -4.2848 -4.2848 -4.2848 2.0484 2.0484 2.0485 2.0485 4.9067 4.9067 4.9067 4.9067 k = 0.3400-0.0000 0.5885 ( 5614 PWs) bands (ev): -13.3536 -13.3536 -13.3536 -13.3536 -8.0967 -8.0967 -8.0967 -8.0967 -6.6027 -6.6027 -6.6027 -6.6027 -5.7976 -5.7976 -5.7975 -5.7975 -5.4055 -5.4055 -5.4055 -5.4055 -4.2867 -4.2867 -4.2867 -4.2867 2.0419 2.0419 2.0419 2.0419 4.9520 4.9520 4.9520 4.9520 k = 0.3600-0.0000 0.5885 ( 5612 PWs) bands (ev): -13.3534 -13.3534 -13.3534 -13.3534 -8.1026 -8.1026 -8.1026 -8.1026 -6.5943 -6.5943 -6.5943 -6.5943 -5.7939 -5.7939 -5.7938 -5.7938 -5.4096 -5.4096 -5.4096 -5.4096 -4.2884 -4.2884 -4.2884 -4.2884 2.0359 2.0359 2.0360 2.0360 4.9988 4.9988 4.9988 4.9988 k = 0.3800-0.0000 0.5885 ( 5608 PWs) bands (ev): -13.3532 -13.3532 -13.3532 -13.3532 -8.1078 -8.1078 -8.1078 -8.1078 -6.5868 -6.5868 -6.5867 -6.5867 -5.7904 -5.7904 -5.7903 -5.7903 -5.4134 -5.4134 -5.4134 -5.4134 -4.2900 -4.2900 -4.2900 -4.2900 2.0305 2.0305 2.0306 2.0306 5.0471 5.0471 5.0471 5.0471 k = 0.4000-0.0000 0.5885 ( 5608 PWs) bands (ev): -13.3530 -13.3530 -13.3530 -13.3530 -8.1124 -8.1124 -8.1123 -8.1123 -6.5802 -6.5802 -6.5802 -6.5802 -5.7873 -5.7873 -5.7872 -5.7872 -5.4168 -5.4168 -5.4168 -5.4168 -4.2914 -4.2914 -4.2914 -4.2914 2.0259 2.0259 2.0259 2.0259 5.0966 5.0966 5.0966 5.0966 k = 0.4200-0.0000 0.5885 ( 5600 PWs) bands (ev): -13.3528 -13.3528 -13.3528 -13.3528 -8.1161 -8.1161 -8.1161 -8.1161 -6.5748 -6.5748 -6.5747 -6.5747 -5.7846 -5.7846 -5.7845 -5.7845 -5.4198 -5.4198 -5.4198 -5.4198 -4.2925 -4.2925 -4.2925 -4.2925 2.0220 2.0220 2.0220 2.0220 5.1468 5.1468 5.1468 5.1468 k = 0.4400-0.0000 0.5885 ( 5600 PWs) bands (ev): -13.3527 -13.3527 -13.3527 -13.3527 -8.1191 -8.1191 -8.1191 -8.1191 -6.5704 -6.5704 -6.5704 -6.5704 -5.7824 -5.7824 -5.7824 -5.7824 -5.4222 -5.4222 -5.4222 -5.4222 -4.2934 -4.2934 -4.2934 -4.2934 2.0189 2.0189 2.0189 2.0189 5.1971 5.1971 5.1971 5.1971 k = 0.4600-0.0000 0.5885 ( 5600 PWs) bands (ev): -13.3526 -13.3526 -13.3526 -13.3526 -8.1213 -8.1213 -8.1213 -8.1213 -6.5673 -6.5673 -6.5672 -6.5672 -5.7808 -5.7808 -5.7807 -5.7807 -5.4240 -5.4240 -5.4240 -5.4240 -4.2941 -4.2941 -4.2941 -4.2941 2.0167 2.0167 2.0167 2.0167 5.2461 5.2461 5.2461 5.2461 k = 0.4800-0.0000 0.5885 ( 5596 PWs) bands (ev): -13.3525 -13.3525 -13.3525 -13.3525 -8.1226 -8.1226 -8.1226 -8.1226 -6.5654 -6.5654 -6.5653 -6.5653 -5.7798 -5.7798 -5.7798 -5.7798 -5.4250 -5.4250 -5.4250 -5.4250 -4.2945 -4.2945 -4.2945 -4.2945 2.0153 2.0153 2.0154 2.0154 5.2896 5.2896 5.2896 5.2896 k = 0.5000-0.0000 0.5885 ( 5596 PWs) bands (ev): -13.3525 -13.3525 -13.3525 -13.3525 -8.1230 -8.1230 -8.1230 -8.1230 -6.5648 -6.5648 -6.5647 -6.5647 -5.7795 -5.7795 -5.7794 -5.7794 -5.4254 -5.4254 -5.4254 -5.4254 -4.2946 -4.2946 -4.2946 -4.2946 2.0148 2.0148 2.0149 2.0149 5.3111 5.3111 5.3111 5.3111 Writing output data file BH3.save init_run : 0.15s CPU 0.28s WALL ( 1 calls) electrons : 71.86s CPU 73.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 71.86s CPU 73.18s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 268 calls) cegterg : 62.87s CPU 63.80s WALL ( 294 calls) Called by sum_band: Called by *egterg: h_psi : 44.64s CPU 45.28s WALL ( 5273 calls) s_psi : 0.80s CPU 0.91s WALL ( 5273 calls) g_psi : 0.14s CPU 0.14s WALL ( 4711 calls) cdiaghg : 18.60s CPU 18.78s WALL ( 4979 calls) cegterg:over : 2.16s CPU 2.27s WALL ( 4711 calls) cegterg:upda : 1.91s CPU 2.00s WALL ( 4711 calls) cegterg:last : 1.31s CPU 1.25s WALL ( 830 calls) cdiaghg:chol : 0.95s CPU 1.04s WALL ( 4979 calls) cdiaghg:inve : 0.49s CPU 0.45s WALL ( 4979 calls) cdiaghg:para : 1.16s CPU 1.10s WALL ( 9958 calls) Called by h_psi: h_psi:vloc : 41.70s CPU 42.32s WALL ( 5273 calls) h_psi:vnl : 2.83s CPU 2.84s WALL ( 5273 calls) add_vuspsi : 1.17s CPU 1.07s WALL ( 5273 calls) General routines calbec : 1.64s CPU 1.76s WALL ( 5273 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.03s CPU 39.76s WALL ( 379492 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.18s WALL ( 536 calls) Parallel routines fft_scatter : 13.64s CPU 13.79s WALL ( 379515 calls) PWSCF : 1m21.60s CPU 1m32.50s WALL This run was terminated on: 14:25:22 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=