Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 10: 2:27 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Zn.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 59 16 5752 3010 423 Max 92 60 17 5758 3046 428 Sum 6583 4293 1161 414339 218211 30613 bravais-lattice index = 14 lattice parameter (alat) = 17.2708 a.u. unit-cell volume = 5352.0243 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.270844 celldm(2)= 1.006302 celldm(3)= 1.160806 celldm(4)= -0.327940 celldm(5)= -0.314059 celldm(6)= -0.012880 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.012961 1.006219 0.000000 ) a(3) = ( -0.364561 -0.385403 1.032488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.012881 0.357899 ) b(2) = ( 0.000000 0.993819 0.370969 ) b(3) = ( 0.000000 0.000000 0.968535 ) PseudoPot. # 1 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 153 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 -0.4969097 -0.1854843), wk = 0.0065359 k( 2) = ( 0.0000000 -0.4707566 -0.1757220), wk = 0.0065359 k( 3) = ( 0.0000000 -0.4446034 -0.1659597), wk = 0.0065359 k( 4) = ( 0.0000000 -0.4184503 -0.1561973), wk = 0.0065359 k( 5) = ( 0.0000000 -0.3922971 -0.1464350), wk = 0.0065359 k( 6) = ( 0.0000000 -0.3661440 -0.1366727), wk = 0.0065359 k( 7) = ( 0.0000000 -0.3399909 -0.1269103), wk = 0.0065359 k( 8) = ( 0.0000000 -0.3138377 -0.1171480), wk = 0.0065359 k( 9) = ( 0.0000000 -0.2876846 -0.1073857), wk = 0.0065359 k( 10) = ( 0.0000000 -0.2615314 -0.0976233), wk = 0.0065359 k( 11) = ( 0.0000000 -0.2353783 -0.0878610), wk = 0.0065359 k( 12) = ( 0.0000000 -0.2092251 -0.0780987), wk = 0.0065359 k( 13) = ( 0.0000000 -0.1830720 -0.0683363), wk = 0.0065359 k( 14) = ( 0.0000000 -0.1569189 -0.0585740), wk = 0.0065359 k( 15) = ( 0.0000000 -0.1307657 -0.0488117), wk = 0.0065359 k( 16) = ( 0.0000000 -0.1046126 -0.0390493), wk = 0.0065359 k( 17) = ( 0.0000000 -0.0784594 -0.0292870), wk = 0.0065359 k( 18) = ( 0.0000000 -0.0523063 -0.0195247), wk = 0.0065359 k( 19) = ( 0.0000000 -0.0261531 -0.0097623), wk = 0.0065359 k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 22) = ( 0.0263158 0.0003390 0.0094184), wk = 0.0065359 k( 23) = ( 0.0526316 0.0006780 0.0188368), wk = 0.0065359 k( 24) = ( 0.0789474 0.0010169 0.0282552), wk = 0.0065359 k( 25) = ( 0.1052632 0.0013559 0.0376735), wk = 0.0065359 k( 26) = ( 0.1315790 0.0016949 0.0470919), wk = 0.0065359 k( 27) = ( 0.1578947 0.0020339 0.0565103), wk = 0.0065359 k( 28) = ( 0.1842105 0.0023728 0.0659287), wk = 0.0065359 k( 29) = ( 0.2105263 0.0027118 0.0753471), wk = 0.0065359 k( 30) = ( 0.2368421 0.0030508 0.0847655), wk = 0.0065359 k( 31) = ( 0.2631579 0.0033898 0.0941838), wk = 0.0065359 k( 32) = ( 0.2894737 0.0037287 0.1036022), wk = 0.0065359 k( 33) = ( 0.3157895 0.0040677 0.1130206), wk = 0.0065359 k( 34) = ( 0.3421053 0.0044067 0.1224390), wk = 0.0065359 k( 35) = ( 0.3684211 0.0047457 0.1318574), wk = 0.0065359 k( 36) = ( 0.3947368 0.0050847 0.1412758), wk = 0.0065359 k( 37) = ( 0.4210526 0.0054236 0.1506941), wk = 0.0065359 k( 38) = ( 0.4473684 0.0057626 0.1601125), wk = 0.0065359 k( 39) = ( 0.4736842 0.0061016 0.1695309), wk = 0.0065359 k( 40) = ( 0.5000000 0.0064406 0.1789493), wk = 0.0065359 k( 41) = ( 0.5000000 -0.4904692 -0.0065350), wk = 0.0065359 k( 42) = ( 0.4800000 -0.4708504 -0.0062736), wk = 0.0065359 k( 43) = ( 0.4600000 -0.4512316 -0.0060122), wk = 0.0065359 k( 44) = ( 0.4400000 -0.4316129 -0.0057508), wk = 0.0065359 k( 45) = ( 0.4200000 -0.4119941 -0.0054894), wk = 0.0065359 k( 46) = ( 0.4000000 -0.3923753 -0.0052280), wk = 0.0065359 k( 47) = ( 0.3800000 -0.3727566 -0.0049666), wk = 0.0065359 k( 48) = ( 0.3600000 -0.3531378 -0.0047052), wk = 0.0065359 k( 49) = ( 0.3400000 -0.3335190 -0.0044438), wk = 0.0065359 k( 50) = ( 0.3200000 -0.3139003 -0.0041824), wk = 0.0065359 k( 51) = ( 0.3000000 -0.2942815 -0.0039210), wk = 0.0065359 k( 52) = ( 0.2800000 -0.2746627 -0.0036596), wk = 0.0065359 k( 53) = ( 0.2600000 -0.2550440 -0.0033982), wk = 0.0065359 k( 54) = ( 0.2400000 -0.2354252 -0.0031368), wk = 0.0065359 k( 55) = ( 0.2200000 -0.2158064 -0.0028754), wk = 0.0065359 k( 56) = ( 0.2000000 -0.1961877 -0.0026140), wk = 0.0065359 k( 57) = ( 0.1800000 -0.1765689 -0.0023526), wk = 0.0065359 k( 58) = ( 0.1600000 -0.1569501 -0.0020912), wk = 0.0065359 k( 59) = ( 0.1400000 -0.1373314 -0.0018298), wk = 0.0065359 k( 60) = ( 0.1200000 -0.1177126 -0.0015684), wk = 0.0065359 k( 61) = ( 0.1000000 -0.0980938 -0.0013070), wk = 0.0065359 k( 62) = ( 0.0800000 -0.0784751 -0.0010456), wk = 0.0065359 k( 63) = ( 0.0600000 -0.0588563 -0.0007842), wk = 0.0065359 k( 64) = ( 0.0400000 -0.0392375 -0.0005228), wk = 0.0065359 k( 65) = ( 0.0200000 -0.0196188 -0.0002614), wk = 0.0065359 k( 66) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 67) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 68) = ( -0.0238095 -0.0003067 0.0145389), wk = 0.0065359 k( 69) = ( -0.0476191 -0.0006134 0.0290779), wk = 0.0065359 k( 70) = ( -0.0714286 -0.0009201 0.0436169), wk = 0.0065359 k( 71) = ( -0.0952381 -0.0012268 0.0581558), wk = 0.0065359 k( 72) = ( -0.1190476 -0.0015335 0.0726948), wk = 0.0065359 k( 73) = ( -0.1428571 -0.0018402 0.0872337), wk = 0.0065359 k( 74) = ( -0.1666667 -0.0021469 0.1017727), wk = 0.0065359 k( 75) = ( -0.1904762 -0.0024535 0.1163116), wk = 0.0065359 k( 76) = ( -0.2142857 -0.0027602 0.1308506), wk = 0.0065359 k( 77) = ( -0.2380952 -0.0030669 0.1453895), wk = 0.0065359 k( 78) = ( -0.2619048 -0.0033736 0.1599285), wk = 0.0065359 k( 79) = ( -0.2857143 -0.0036803 0.1744674), wk = 0.0065359 k( 80) = ( -0.3095238 -0.0039870 0.1890064), wk = 0.0065359 k( 81) = ( -0.3333333 -0.0042937 0.2035453), wk = 0.0065359 k( 82) = ( -0.3571429 -0.0046004 0.2180843), wk = 0.0065359 k( 83) = ( -0.3809524 -0.0049071 0.2326232), wk = 0.0065359 k( 84) = ( -0.4047619 -0.0052138 0.2471622), wk = 0.0065359 k( 85) = ( -0.4285714 -0.0055205 0.2617011), wk = 0.0065359 k( 86) = ( -0.4523810 -0.0058272 0.2762401), wk = 0.0065359 k( 87) = ( -0.4761905 -0.0061339 0.2907790), wk = 0.0065359 k( 88) = ( -0.5000000 -0.0064406 0.3053180), wk = 0.0065359 k( 89) = ( -0.5000000 -0.5033503 0.1198336), wk = 0.0065359 k( 90) = ( -0.4800000 -0.4832163 0.1150403), wk = 0.0065359 k( 91) = ( -0.4600000 -0.4630823 0.1102470), wk = 0.0065359 k( 92) = ( -0.4400000 -0.4429482 0.1054536), wk = 0.0065359 k( 93) = ( -0.4200000 -0.4228142 0.1006603), wk = 0.0065359 k( 94) = ( -0.4000000 -0.4026802 0.0958669), wk = 0.0065359 k( 95) = ( -0.3800000 -0.3825462 0.0910736), wk = 0.0065359 k( 96) = ( -0.3600000 -0.3624122 0.0862802), wk = 0.0065359 k( 97) = ( -0.3400000 -0.3422782 0.0814869), wk = 0.0065359 k( 98) = ( -0.3200000 -0.3221442 0.0766935), wk = 0.0065359 k( 99) = ( -0.3000000 -0.3020102 0.0719002), wk = 0.0065359 k( 100) = ( -0.2800000 -0.2818762 0.0671068), wk = 0.0065359 k( 101) = ( -0.2600000 -0.2617421 0.0623135), wk = 0.0065359 k( 102) = ( -0.2400000 -0.2416081 0.0575202), wk = 0.0065359 k( 103) = ( -0.2200000 -0.2214741 0.0527268), wk = 0.0065359 k( 104) = ( -0.2000000 -0.2013401 0.0479335), wk = 0.0065359 k( 105) = ( -0.1800000 -0.1812061 0.0431401), wk = 0.0065359 k( 106) = ( -0.1600000 -0.1610721 0.0383468), wk = 0.0065359 k( 107) = ( -0.1400000 -0.1409381 0.0335534), wk = 0.0065359 k( 108) = ( -0.1200000 -0.1208041 0.0287601), wk = 0.0065359 k( 109) = ( -0.1000000 -0.1006701 0.0239667), wk = 0.0065359 k( 110) = ( -0.0800000 -0.0805360 0.0191734), wk = 0.0065359 k( 111) = ( -0.0600000 -0.0604020 0.0143800), wk = 0.0065359 k( 112) = ( -0.0400000 -0.0402680 0.0095867), wk = 0.0065359 k( 113) = ( -0.0200000 -0.0201340 0.0047933), wk = 0.0065359 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 116) = ( 0.0000000 0.0000000 0.0284863), wk = 0.0065359 k( 117) = ( 0.0000000 0.0000000 0.0569726), wk = 0.0065359 k( 118) = ( 0.0000000 0.0000000 0.0854589), wk = 0.0065359 k( 119) = ( 0.0000000 0.0000000 0.1139452), wk = 0.0065359 k( 120) = ( 0.0000000 0.0000000 0.1424315), wk = 0.0065359 k( 121) = ( 0.0000000 0.0000000 0.1709179), wk = 0.0065359 k( 122) = ( 0.0000000 0.0000000 0.1994042), wk = 0.0065359 k( 123) = ( 0.0000000 0.0000000 0.2278905), wk = 0.0065359 k( 124) = ( 0.0000000 0.0000000 0.2563768), wk = 0.0065359 k( 125) = ( 0.0000000 0.0000000 0.2848631), wk = 0.0065359 k( 126) = ( 0.0000000 0.0000000 0.3133494), wk = 0.0065359 k( 127) = ( 0.0000000 0.0000000 0.3418357), wk = 0.0065359 k( 128) = ( 0.0000000 0.0000000 0.3703220), wk = 0.0065359 k( 129) = ( 0.0000000 0.0000000 0.3988083), wk = 0.0065359 k( 130) = ( 0.0000000 0.0000000 0.4272946), wk = 0.0065359 k( 131) = ( 0.0000000 0.0000000 0.4557810), wk = 0.0065359 k( 132) = ( 0.0000000 0.0000000 0.4842673), wk = 0.0065359 k( 133) = ( 0.0000000 -0.4969097 0.2987829), wk = 0.0065359 k( 134) = ( 0.0000000 -0.4720642 0.2838438), wk = 0.0065359 k( 135) = ( 0.0000000 -0.4472187 0.2689047), wk = 0.0065359 k( 136) = ( 0.0000000 -0.4223733 0.2539655), wk = 0.0065359 k( 137) = ( 0.0000000 -0.3975278 0.2390264), wk = 0.0065359 k( 138) = ( 0.0000000 -0.3726823 0.2240872), wk = 0.0065359 k( 139) = ( 0.0000000 -0.3478368 0.2091481), wk = 0.0065359 k( 140) = ( 0.0000000 -0.3229913 0.1942089), wk = 0.0065359 k( 141) = ( 0.0000000 -0.2981458 0.1792698), wk = 0.0065359 k( 142) = ( 0.0000000 -0.2733003 0.1643306), wk = 0.0065359 k( 143) = ( 0.0000000 -0.2484549 0.1493915), wk = 0.0065359 k( 144) = ( 0.0000000 -0.2236094 0.1344523), wk = 0.0065359 k( 145) = ( 0.0000000 -0.1987639 0.1195132), wk = 0.0065359 k( 146) = ( 0.0000000 -0.1739184 0.1045740), wk = 0.0065359 k( 147) = ( 0.0000000 -0.1490729 0.0896349), wk = 0.0065359 k( 148) = ( 0.0000000 -0.1242274 0.0746957), wk = 0.0065359 k( 149) = ( 0.0000000 -0.0993819 0.0597566), wk = 0.0065359 k( 150) = ( 0.0000000 -0.0745365 0.0448174), wk = 0.0065359 k( 151) = ( 0.0000000 -0.0496910 0.0298783), wk = 0.0065359 k( 152) = ( 0.0000000 -0.0248455 0.0149391), wk = 0.0065359 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 cryst. coord. k( 1) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0065359 k( 2) = ( 0.0000000 -0.4736842 0.0000000), wk = 0.0065359 k( 3) = ( 0.0000000 -0.4473684 0.0000000), wk = 0.0065359 k( 4) = ( 0.0000000 -0.4210526 -0.0000000), wk = 0.0065359 k( 5) = ( 0.0000000 -0.3947368 -0.0000000), wk = 0.0065359 k( 6) = ( 0.0000000 -0.3684211 -0.0000000), wk = 0.0065359 k( 7) = ( 0.0000000 -0.3421053 -0.0000000), wk = 0.0065359 k( 8) = ( 0.0000000 -0.3157895 0.0000000), wk = 0.0065359 k( 9) = ( 0.0000000 -0.2894737 -0.0000000), wk = 0.0065359 k( 10) = ( 0.0000000 -0.2631579 0.0000000), wk = 0.0065359 k( 11) = ( 0.0000000 -0.2368421 0.0000000), wk = 0.0065359 k( 12) = ( 0.0000000 -0.2105263 -0.0000000), wk = 0.0065359 k( 13) = ( 0.0000000 -0.1842105 -0.0000000), wk = 0.0065359 k( 14) = ( 0.0000000 -0.1578947 0.0000000), wk = 0.0065359 k( 15) = ( 0.0000000 -0.1315790 -0.0000000), wk = 0.0065359 k( 16) = ( 0.0000000 -0.1052632 -0.0000000), wk = 0.0065359 k( 17) = ( 0.0000000 -0.0789474 0.0000000), wk = 0.0065359 k( 18) = ( 0.0000000 -0.0526316 -0.0000000), wk = 0.0065359 k( 19) = ( 0.0000000 -0.0263158 -0.0000000), wk = 0.0065359 k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 22) = ( 0.0263158 -0.0000000 -0.0000000), wk = 0.0065359 k( 23) = ( 0.0526316 -0.0000000 -0.0000000), wk = 0.0065359 k( 24) = ( 0.0789474 -0.0000000 -0.0000000), wk = 0.0065359 k( 25) = ( 0.1052632 -0.0000000 -0.0000000), wk = 0.0065359 k( 26) = ( 0.1315790 -0.0000000 -0.0000000), wk = 0.0065359 k( 27) = ( 0.1578947 -0.0000000 -0.0000000), wk = 0.0065359 k( 28) = ( 0.1842105 -0.0000000 -0.0000000), wk = 0.0065359 k( 29) = ( 0.2105263 -0.0000000 -0.0000000), wk = 0.0065359 k( 30) = ( 0.2368421 -0.0000000 -0.0000000), wk = 0.0065359 k( 31) = ( 0.2631579 -0.0000000 -0.0000000), wk = 0.0065359 k( 32) = ( 0.2894737 -0.0000000 -0.0000000), wk = 0.0065359 k( 33) = ( 0.3157895 -0.0000000 -0.0000000), wk = 0.0065359 k( 34) = ( 0.3421053 -0.0000000 -0.0000000), wk = 0.0065359 k( 35) = ( 0.3684211 -0.0000000 -0.0000000), wk = 0.0065359 k( 36) = ( 0.3947368 -0.0000000 -0.0000000), wk = 0.0065359 k( 37) = ( 0.4210526 -0.0000000 -0.0000000), wk = 0.0065359 k( 38) = ( 0.4473684 0.0000000 -0.0000000), wk = 0.0065359 k( 39) = ( 0.4736842 -0.0000000 -0.0000000), wk = 0.0065359 k( 40) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0065359 k( 41) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0065359 k( 42) = ( 0.4800000 -0.4800000 -0.0000000), wk = 0.0065359 k( 43) = ( 0.4600000 -0.4600000 -0.0000000), wk = 0.0065359 k( 44) = ( 0.4400000 -0.4400000 -0.0000000), wk = 0.0065359 k( 45) = ( 0.4200000 -0.4200000 -0.0000000), wk = 0.0065359 k( 46) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0065359 k( 47) = ( 0.3800000 -0.3800000 -0.0000000), wk = 0.0065359 k( 48) = ( 0.3600000 -0.3600000 -0.0000000), wk = 0.0065359 k( 49) = ( 0.3400000 -0.3400000 -0.0000000), wk = 0.0065359 k( 50) = ( 0.3200000 -0.3200000 -0.0000000), wk = 0.0065359 k( 51) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0065359 k( 52) = ( 0.2800000 -0.2800000 -0.0000000), wk = 0.0065359 k( 53) = ( 0.2600000 -0.2600000 0.0000000), wk = 0.0065359 k( 54) = ( 0.2400000 -0.2400000 -0.0000000), wk = 0.0065359 k( 55) = ( 0.2200000 -0.2200000 -0.0000000), wk = 0.0065359 k( 56) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0065359 k( 57) = ( 0.1800000 -0.1800000 -0.0000000), wk = 0.0065359 k( 58) = ( 0.1600000 -0.1600000 -0.0000000), wk = 0.0065359 k( 59) = ( 0.1400000 -0.1400000 -0.0000000), wk = 0.0065359 k( 60) = ( 0.1200000 -0.1200000 -0.0000000), wk = 0.0065359 k( 61) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0065359 k( 62) = ( 0.0800000 -0.0800000 -0.0000000), wk = 0.0065359 k( 63) = ( 0.0600000 -0.0600000 -0.0000000), wk = 0.0065359 k( 64) = ( 0.0400000 -0.0400000 -0.0000000), wk = 0.0065359 k( 65) = ( 0.0200000 -0.0200000 -0.0000000), wk = 0.0065359 k( 66) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 67) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 68) = ( -0.0238095 0.0000000 0.0238095), wk = 0.0065359 k( 69) = ( -0.0476191 0.0000000 0.0476191), wk = 0.0065359 k( 70) = ( -0.0714286 0.0000000 0.0714286), wk = 0.0065359 k( 71) = ( -0.0952381 0.0000000 0.0952381), wk = 0.0065359 k( 72) = ( -0.1190476 0.0000000 0.1190476), wk = 0.0065359 k( 73) = ( -0.1428571 0.0000000 0.1428571), wk = 0.0065359 k( 74) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0065359 k( 75) = ( -0.1904762 0.0000000 0.1904762), wk = 0.0065359 k( 76) = ( -0.2142857 0.0000000 0.2142857), wk = 0.0065359 k( 77) = ( -0.2380952 0.0000000 0.2380952), wk = 0.0065359 k( 78) = ( -0.2619048 0.0000000 0.2619048), wk = 0.0065359 k( 79) = ( -0.2857143 0.0000000 0.2857143), wk = 0.0065359 k( 80) = ( -0.3095238 0.0000000 0.3095238), wk = 0.0065359 k( 81) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0065359 k( 82) = ( -0.3571429 0.0000000 0.3571429), wk = 0.0065359 k( 83) = ( -0.3809524 0.0000000 0.3809524), wk = 0.0065359 k( 84) = ( -0.4047619 0.0000000 0.4047619), wk = 0.0065359 k( 85) = ( -0.4285714 0.0000000 0.4285714), wk = 0.0065359 k( 86) = ( -0.4523810 0.0000000 0.4523810), wk = 0.0065359 k( 87) = ( -0.4761905 0.0000000 0.4761905), wk = 0.0065359 k( 88) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0065359 k( 89) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0065359 k( 90) = ( -0.4800000 -0.4800000 0.4800000), wk = 0.0065359 k( 91) = ( -0.4600000 -0.4600000 0.4600000), wk = 0.0065359 k( 92) = ( -0.4400000 -0.4400000 0.4400000), wk = 0.0065359 k( 93) = ( -0.4200000 -0.4200000 0.4200000), wk = 0.0065359 k( 94) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0065359 k( 95) = ( -0.3800000 -0.3800000 0.3800000), wk = 0.0065359 k( 96) = ( -0.3600000 -0.3600000 0.3600000), wk = 0.0065359 k( 97) = ( -0.3400000 -0.3400000 0.3400000), wk = 0.0065359 k( 98) = ( -0.3200000 -0.3200000 0.3200000), wk = 0.0065359 k( 99) = ( -0.3000000 -0.3000000 0.3000000), wk = 0.0065359 k( 100) = ( -0.2800000 -0.2800000 0.2800000), wk = 0.0065359 k( 101) = ( -0.2600000 -0.2600000 0.2600000), wk = 0.0065359 k( 102) = ( -0.2400000 -0.2400000 0.2400000), wk = 0.0065359 k( 103) = ( -0.2200000 -0.2200000 0.2200000), wk = 0.0065359 k( 104) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0065359 k( 105) = ( -0.1800000 -0.1800000 0.1800000), wk = 0.0065359 k( 106) = ( -0.1600000 -0.1600000 0.1600000), wk = 0.0065359 k( 107) = ( -0.1400000 -0.1400000 0.1400000), wk = 0.0065359 k( 108) = ( -0.1200000 -0.1200000 0.1200000), wk = 0.0065359 k( 109) = ( -0.1000000 -0.1000000 0.1000000), wk = 0.0065359 k( 110) = ( -0.0800000 -0.0800000 0.0800000), wk = 0.0065359 k( 111) = ( -0.0600000 -0.0600000 0.0600000), wk = 0.0065359 k( 112) = ( -0.0400000 -0.0400000 0.0400000), wk = 0.0065359 k( 113) = ( -0.0200000 -0.0200000 0.0200000), wk = 0.0065359 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 k( 116) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0065359 k( 117) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0065359 k( 118) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0065359 k( 119) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0065359 k( 120) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0065359 k( 121) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0065359 k( 122) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0065359 k( 123) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0065359 k( 124) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0065359 k( 125) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0065359 k( 126) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0065359 k( 127) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0065359 k( 128) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0065359 k( 129) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0065359 k( 130) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0065359 k( 131) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0065359 k( 132) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0065359 k( 133) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0065359 k( 134) = ( 0.0000000 -0.4750000 0.4750000), wk = 0.0065359 k( 135) = ( 0.0000000 -0.4500000 0.4500000), wk = 0.0065359 k( 136) = ( 0.0000000 -0.4250000 0.4250000), wk = 0.0065359 k( 137) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0065359 k( 138) = ( 0.0000000 -0.3750000 0.3750000), wk = 0.0065359 k( 139) = ( 0.0000000 -0.3500000 0.3500000), wk = 0.0065359 k( 140) = ( 0.0000000 -0.3250000 0.3250000), wk = 0.0065359 k( 141) = ( 0.0000000 -0.3000000 0.3000000), wk = 0.0065359 k( 142) = ( 0.0000000 -0.2750000 0.2750000), wk = 0.0065359 k( 143) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0065359 k( 144) = ( 0.0000000 -0.2250000 0.2250000), wk = 0.0065359 k( 145) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0065359 k( 146) = ( 0.0000000 -0.1750000 0.1750000), wk = 0.0065359 k( 147) = ( 0.0000000 -0.1500000 0.1500000), wk = 0.0065359 k( 148) = ( 0.0000000 -0.1250000 0.1250000), wk = 0.0065359 k( 149) = ( 0.0000000 -0.1000000 0.1000000), wk = 0.0065359 k( 150) = ( 0.0000000 -0.0750000 0.0750000), wk = 0.0065359 k( 151) = ( 0.0000000 -0.0500000 0.0500000), wk = 0.0065359 k( 152) = ( 0.0000000 -0.0250000 0.0250000), wk = 0.0065359 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0065359 Dense grid: 414339 G-vectors FFT dimensions: ( 96, 96, 108) Smooth grid: 218211 G-vectors FFT dimensions: ( 75, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 776, 20) NL pseudopotentials 0.20 Mb ( 388, 34) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5758) G-vector shells 0.04 Mb ( 5666) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 776, 80) Each subspace H/S matrix 0.00 Mb ( 13, 13) Each matrix 0.02 Mb ( 34, 2, 20) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Zn.save/charge-density.dat negative rho (up, down): 2.213E-03 0.000E+00 Starting wfc are 18 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.7 secs Computing kpt #: 6 total cpu time spent up to now is 6.5 secs Computing kpt #: 7 total cpu time spent up to now is 7.2 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.4 secs Computing kpt #: 10 total cpu time spent up to now is 9.0 secs Computing kpt #: 11 total cpu time spent up to now is 9.6 secs Computing kpt #: 12 total cpu time spent up to now is 10.1 secs Computing kpt #: 13 total cpu time spent up to now is 10.7 secs Computing kpt #: 14 total cpu time spent up to now is 11.4 secs Computing kpt #: 15 total cpu time spent up to now is 12.0 secs Computing kpt #: 16 total cpu time spent up to now is 12.5 secs Computing kpt #: 17 total cpu time spent up to now is 13.1 secs Computing kpt #: 18 total cpu time spent up to now is 13.7 secs Computing kpt #: 19 total cpu time spent up to now is 14.3 secs Computing kpt #: 20 total cpu time spent up to now is 14.8 secs Computing kpt #: 21 total cpu time spent up to now is 15.4 secs Computing kpt #: 22 total cpu time spent up to now is 16.0 secs Computing kpt #: 23 total cpu time spent up to now is 16.6 secs Computing kpt #: 24 total cpu time spent up to now is 17.3 secs Computing kpt #: 25 total cpu time spent up to now is 17.9 secs Computing kpt #: 26 total cpu time spent up to now is 18.7 secs Computing kpt #: 27 total cpu time spent up to now is 19.4 secs Computing kpt #: 28 total cpu time spent up to now is 20.0 secs Computing kpt #: 29 total cpu time spent up to now is 20.7 secs Computing kpt #: 30 total cpu time spent up to now is 21.4 secs Computing kpt #: 31 total cpu time spent up to now is 22.0 secs Computing kpt #: 32 total cpu time spent up to now is 22.7 secs Computing kpt #: 33 total cpu time spent up to now is 23.5 secs Computing kpt #: 34 total cpu time spent up to now is 24.4 secs Computing kpt #: 35 total cpu time spent up to now is 25.2 secs Computing kpt #: 36 total cpu time spent up to now is 26.0 secs Computing kpt #: 37 total cpu time spent up to now is 26.9 secs Computing kpt #: 38 total cpu time spent up to now is 27.9 secs Computing kpt #: 39 total cpu time spent up to now is 28.8 secs Computing kpt #: 40 total cpu time spent up to now is 29.9 secs Computing kpt #: 41 total cpu time spent up to now is 31.3 secs Computing kpt #: 42 total cpu time spent up to now is 32.4 secs Computing kpt #: 43 total cpu time spent up to now is 33.5 secs Computing kpt #: 44 total cpu time spent up to now is 34.4 secs Computing kpt #: 45 total cpu time spent up to now is 35.5 secs Computing kpt #: 46 total cpu time spent up to now is 36.4 secs Computing kpt #: 47 total cpu time spent up to now is 37.3 secs Computing kpt #: 48 total cpu time spent up to now is 38.2 secs Computing kpt #: 49 total cpu time spent up to now is 39.1 secs Computing kpt #: 50 total cpu time spent up to now is 40.0 secs Computing kpt #: 51 total cpu time spent up to now is 40.8 secs Computing kpt #: 52 total cpu time spent up to now is 41.6 secs Computing kpt #: 53 total cpu time spent up to now is 42.4 secs Computing kpt #: 54 total cpu time spent up to now is 43.2 secs Computing kpt #: 55 total cpu time spent up to now is 44.1 secs Computing kpt #: 56 total cpu time spent up to now is 44.8 secs Computing kpt #: 57 total cpu time spent up to now is 45.7 secs Computing kpt #: 58 total cpu time spent up to now is 46.5 secs Computing kpt #: 59 total cpu time spent up to now is 47.2 secs Computing kpt #: 60 total cpu time spent up to now is 48.1 secs Computing kpt #: 61 total cpu time spent up to now is 49.0 secs Computing kpt #: 62 total cpu time spent up to now is 49.8 secs Computing kpt #: 63 total cpu time spent up to now is 50.6 secs Computing kpt #: 64 total cpu time spent up to now is 51.5 secs Computing kpt #: 65 total cpu time spent up to now is 52.4 secs Computing kpt #: 66 total cpu time spent up to now is 53.2 secs Computing kpt #: 67 total cpu time spent up to now is 54.0 secs Computing kpt #: 68 total cpu time spent up to now is 55.0 secs Computing kpt #: 69 total cpu time spent up to now is 56.0 secs Computing kpt #: 70 total cpu time spent up to now is 56.8 secs Computing kpt #: 71 total cpu time spent up to now is 57.6 secs Computing kpt #: 72 total cpu time spent up to now is 58.6 secs Computing kpt #: 73 total cpu time spent up to now is 59.4 secs Computing kpt #: 74 total cpu time spent up to now is 60.2 secs Computing kpt #: 75 total cpu time spent up to now is 61.0 secs Computing kpt #: 76 total cpu time spent up to now is 61.9 secs Computing kpt #: 77 total cpu time spent up to now is 62.8 secs Computing kpt #: 78 total cpu time spent up to now is 64.0 secs Computing kpt #: 79 total cpu time spent up to now is 64.9 secs Computing kpt #: 80 total cpu time spent up to now is 65.8 secs Computing kpt #: 81 total cpu time spent up to now is 66.9 secs Computing kpt #: 82 total cpu time spent up to now is 68.0 secs Computing kpt #: 83 total cpu time spent up to now is 69.2 secs Computing kpt #: 84 total cpu time spent up to now is 70.5 secs Computing kpt #: 85 total cpu time spent up to now is 71.8 secs Computing kpt #: 86 total cpu time spent up to now is 73.0 secs Computing kpt #: 87 total cpu time spent up to now is 74.5 secs Computing kpt #: 88 total cpu time spent up to now is 75.8 secs Computing kpt #: 89 total cpu time spent up to now is 77.3 secs Computing kpt #: 90 total cpu time spent up to now is 78.9 secs Computing kpt #: 91 total cpu time spent up to now is 80.6 secs Computing kpt #: 92 total cpu time spent up to now is 82.3 secs Computing kpt #: 93 total cpu time spent up to now is 83.7 secs Computing kpt #: 94 total cpu time spent up to now is 85.1 secs Computing kpt #: 95 total cpu time spent up to now is 86.4 secs Computing kpt #: 96 total cpu time spent up to now is 87.7 secs Computing kpt #: 97 total cpu time spent up to now is 88.9 secs Computing kpt #: 98 total cpu time spent up to now is 90.2 secs Computing kpt #: 99 total cpu time spent up to now is 91.4 secs Computing kpt #: 100 total cpu time spent up to now is 92.6 secs Computing kpt #: 101 total cpu time spent up to now is 93.9 secs Computing kpt #: 102 total cpu time spent up to now is 95.1 secs Computing kpt #: 103 total cpu time spent up to now is 96.4 secs Computing kpt #: 104 total cpu time spent up to now is 97.7 secs Computing kpt #: 105 total cpu time spent up to now is 98.9 secs Computing kpt #: 106 total cpu time spent up to now is 100.1 secs Computing kpt #: 107 total cpu time spent up to now is 101.4 secs Computing kpt #: 108 total cpu time spent up to now is 102.8 secs Computing kpt #: 109 total cpu time spent up to now is 104.0 secs Computing kpt #: 110 total cpu time spent up to now is 105.4 secs Computing kpt #: 111 total cpu time spent up to now is 106.7 secs Computing kpt #: 112 total cpu time spent up to now is 108.0 secs Computing kpt #: 113 total cpu time spent up to now is 109.3 secs Computing kpt #: 114 total cpu time spent up to now is 110.6 secs Computing kpt #: 115 total cpu time spent up to now is 111.9 secs Computing kpt #: 116 total cpu time spent up to now is 113.5 secs Computing kpt #: 117 total cpu time spent up to now is 114.8 secs Computing kpt #: 118 total cpu time spent up to now is 116.2 secs Computing kpt #: 119 total cpu time spent up to now is 117.5 secs Computing kpt #: 120 total cpu time spent up to now is 119.0 secs Computing kpt #: 121 total cpu time spent up to now is 120.4 secs Computing kpt #: 122 total cpu time spent up to now is 121.9 secs Computing kpt #: 123 total cpu time spent up to now is 123.4 secs Computing kpt #: 124 total cpu time spent up to now is 124.9 secs Computing kpt #: 125 total cpu time spent up to now is 126.5 secs Computing kpt #: 126 total cpu time spent up to now is 128.6 secs Computing kpt #: 127 total cpu time spent up to now is 130.3 secs Computing kpt #: 128 total cpu time spent up to now is 132.1 secs Computing kpt #: 129 total cpu time spent up to now is 134.0 secs Computing kpt #: 130 total cpu time spent up to now is 135.9 secs Computing kpt #: 131 total cpu time spent up to now is 137.8 secs Computing kpt #: 132 total cpu time spent up to now is 139.8 secs Computing kpt #: 133 total cpu time spent up to now is 142.0 secs Computing kpt #: 134 total cpu time spent up to now is 144.2 secs Computing kpt #: 135 total cpu time spent up to now is 146.3 secs Computing kpt #: 136 total cpu time spent up to now is 148.4 secs Computing kpt #: 137 total cpu time spent up to now is 150.5 secs Computing kpt #: 138 total cpu time spent up to now is 152.5 secs Computing kpt #: 139 total cpu time spent up to now is 154.4 secs Computing kpt #: 140 total cpu time spent up to now is 156.1 secs Computing kpt #: 141 total cpu time spent up to now is 157.8 secs Computing kpt #: 142 total cpu time spent up to now is 159.5 secs Computing kpt #: 143 total cpu time spent up to now is 161.2 secs Computing kpt #: 144 total cpu time spent up to now is 162.9 secs Computing kpt #: 145 total cpu time spent up to now is 164.5 secs Computing kpt #: 146 total cpu time spent up to now is 166.1 secs Computing kpt #: 147 total cpu time spent up to now is 167.7 secs Computing kpt #: 148 total cpu time spent up to now is 169.4 secs Computing kpt #: 149 total cpu time spent up to now is 171.1 secs Computing kpt #: 150 total cpu time spent up to now is 173.4 secs Computing kpt #: 151 total cpu time spent up to now is 175.1 secs Computing kpt #: 152 total cpu time spent up to now is 176.8 secs Computing kpt #: 153 total cpu time spent up to now is 178.5 secs ethr = 8.33E-08, avg # of iterations = 21.3 total cpu time spent up to now is 178.5 secs End of band structure calculation k = 0.0000-0.4969-0.1855 ( 27286 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6869 -5.6869 -0.9388 -0.9388 -0.7961 -0.7961 -0.7134 -0.7134 0.3574 0.3574 k = 0.0000-0.4708-0.1757 ( 27279 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6869 -5.6869 -0.9379 -0.9379 -0.7961 -0.7961 -0.7135 -0.7135 0.3512 0.3512 k = 0.0000-0.4446-0.1660 ( 27293 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6869 -5.6869 -0.9351 -0.9351 -0.7960 -0.7960 -0.7138 -0.7138 0.3339 0.3339 k = 0.0000-0.4185-0.1562 ( 27299 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6870 -5.6870 -0.9305 -0.9305 -0.7957 -0.7957 -0.7142 -0.7142 0.3079 0.3079 k = 0.0000-0.3923-0.1464 ( 27310 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6871 -5.6871 -0.9242 -0.9242 -0.7954 -0.7954 -0.7148 -0.7148 0.2758 0.2758 k = 0.0000-0.3661-0.1367 ( 27297 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6872 -5.6872 -0.9163 -0.9163 -0.7949 -0.7949 -0.7155 -0.7155 0.2398 0.2398 k = 0.0000-0.3400-0.1269 ( 27294 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6873 -5.6873 -0.9068 -0.9068 -0.7943 -0.7943 -0.7163 -0.7163 0.2016 0.2016 k = 0.0000-0.3138-0.1171 ( 27304 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6874 -5.6874 -0.8961 -0.8961 -0.7934 -0.7934 -0.7172 -0.7172 0.1623 0.1623 k = 0.0000-0.2877-0.1074 ( 27297 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6875 -5.6875 -0.8843 -0.8843 -0.7921 -0.7921 -0.7181 -0.7181 0.1229 0.1229 k = 0.0000-0.2615-0.0976 ( 27300 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6876 -5.6876 -0.8719 -0.8719 -0.7904 -0.7904 -0.7190 -0.7190 0.0839 0.0839 k = 0.0000-0.2354-0.0879 ( 27296 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6878 -5.6878 -0.8593 -0.8593 -0.7879 -0.7879 -0.7199 -0.7199 0.0459 0.0459 k = 0.0000-0.2092-0.0781 ( 27302 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6879 -5.6879 -0.8472 -0.8472 -0.7844 -0.7844 -0.7206 -0.7206 0.0095 0.0095 k = 0.0000-0.1831-0.0683 ( 27302 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6880 -5.6880 -0.8366 -0.8366 -0.7794 -0.7794 -0.7212 -0.7212 -0.0249 -0.0249 k = 0.0000-0.1569-0.0586 ( 27309 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.8280 -0.8280 -0.7727 -0.7727 -0.7214 -0.7214 -0.0567 -0.0567 k = 0.0000-0.1308-0.0488 ( 27311 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8217 -0.8217 -0.7648 -0.7648 -0.7213 -0.7213 -0.0854 -0.0854 k = 0.0000-0.1046-0.0390 ( 27314 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8175 -0.8175 -0.7566 -0.7566 -0.7205 -0.7205 -0.1102 -0.1102 k = 0.0000-0.0785-0.0293 ( 27317 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8148 -0.8148 -0.7497 -0.7497 -0.7189 -0.7189 -0.1306 -0.1306 k = 0.0000-0.0523-0.0195 ( 27322 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8132 -0.8132 -0.7448 -0.7448 -0.7168 -0.7168 -0.1457 -0.1457 k = 0.0000-0.0262-0.0098 ( 27320 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8123 -0.8123 -0.7422 -0.7422 -0.7148 -0.7148 -0.1551 -0.1551 k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8120 -0.8120 -0.7414 -0.7414 -0.7141 -0.7141 -0.1583 -0.1583 k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8120 -0.8120 -0.7414 -0.7414 -0.7141 -0.7141 -0.1583 -0.1583 k = 0.0263 0.0003 0.0094 ( 27324 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8123 -0.8123 -0.7420 -0.7420 -0.7151 -0.7151 -0.1551 -0.1551 k = 0.0526 0.0007 0.0188 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8131 -0.8131 -0.7442 -0.7442 -0.7177 -0.7177 -0.1456 -0.1456 k = 0.0789 0.0010 0.0283 ( 27315 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8146 -0.8146 -0.7485 -0.7485 -0.7206 -0.7206 -0.1303 -0.1303 k = 0.1053 0.0014 0.0377 ( 27317 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8171 -0.8171 -0.7553 -0.7553 -0.7228 -0.7228 -0.1099 -0.1099 k = 0.1316 0.0017 0.0471 ( 27312 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8211 -0.8211 -0.7635 -0.7635 -0.7239 -0.7239 -0.0849 -0.0849 k = 0.1579 0.0020 0.0565 ( 27308 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.8272 -0.8272 -0.7717 -0.7717 -0.7241 -0.7241 -0.0562 -0.0562 k = 0.1842 0.0024 0.0659 ( 27310 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6880 -5.6880 -0.8358 -0.8358 -0.7786 -0.7786 -0.7239 -0.7239 -0.0243 -0.0243 k = 0.2105 0.0027 0.0753 ( 27317 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6879 -5.6879 -0.8467 -0.8467 -0.7837 -0.7837 -0.7233 -0.7233 0.0101 0.0101 k = 0.2368 0.0031 0.0848 ( 27311 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6877 -5.6877 -0.8590 -0.8590 -0.7872 -0.7872 -0.7225 -0.7225 0.0466 0.0466 k = 0.2632 0.0034 0.0942 ( 27301 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6876 -5.6876 -0.8719 -0.8719 -0.7895 -0.7895 -0.7216 -0.7216 0.0846 0.0846 k = 0.2895 0.0037 0.1036 ( 27301 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6874 -5.6874 -0.8847 -0.8847 -0.7910 -0.7910 -0.7206 -0.7206 0.1236 0.1236 k = 0.3158 0.0041 0.1130 ( 27289 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6873 -5.6873 -0.8968 -0.8968 -0.7921 -0.7921 -0.7196 -0.7196 0.1630 0.1630 k = 0.3421 0.0044 0.1224 ( 27292 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6872 -5.6872 -0.9079 -0.9079 -0.7928 -0.7928 -0.7186 -0.7186 0.2023 0.2023 k = 0.3684 0.0047 0.1319 ( 27297 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6871 -5.6871 -0.9176 -0.9176 -0.7933 -0.7933 -0.7177 -0.7177 0.2406 0.2406 k = 0.3947 0.0051 0.1413 ( 27302 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6870 -5.6870 -0.9258 -0.9258 -0.7936 -0.7936 -0.7170 -0.7170 0.2767 0.2767 k = 0.4211 0.0054 0.1507 ( 27291 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6869 -5.6869 -0.9323 -0.9323 -0.7938 -0.7938 -0.7164 -0.7164 0.3089 0.3089 k = 0.4474 0.0058 0.1601 ( 27294 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6868 -5.6868 -0.9370 -0.9370 -0.7940 -0.7940 -0.7159 -0.7159 0.3351 0.3351 k = 0.4737 0.0061 0.1695 ( 27302 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6868 -5.6868 -0.9398 -0.9398 -0.7941 -0.7941 -0.7156 -0.7156 0.3526 0.3526 k = 0.5000 0.0064 0.1789 ( 27302 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6868 -5.6868 -0.9408 -0.9408 -0.7941 -0.7941 -0.7155 -0.7155 0.3588 0.3588 k = 0.5000-0.4905-0.0065 ( 27234 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6853 -5.6853 -0.9137 -0.9137 -0.8646 -0.8646 -0.7753 -0.7753 0.6773 0.6773 k = 0.4800-0.4709-0.0063 ( 27251 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6853 -5.6853 -0.9134 -0.9134 -0.8641 -0.8641 -0.7753 -0.7753 0.6740 0.6740 k = 0.4600-0.4512-0.0060 ( 27244 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6853 -5.6853 -0.9126 -0.9126 -0.8629 -0.8629 -0.7753 -0.7753 0.6636 0.6636 k = 0.4400-0.4316-0.0058 ( 27252 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6854 -5.6854 -0.9112 -0.9112 -0.8609 -0.8609 -0.7753 -0.7753 0.6451 0.6451 k = 0.4200-0.4120-0.0055 ( 27259 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6855 -5.6855 -0.9092 -0.9092 -0.8580 -0.8580 -0.7753 -0.7753 0.6180 0.6180 k = 0.4000-0.3924-0.0052 ( 27256 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6856 -5.6856 -0.9066 -0.9066 -0.8544 -0.8544 -0.7753 -0.7753 0.5829 0.5829 k = 0.3800-0.3728-0.0050 ( 27260 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6857 -5.6857 -0.9034 -0.9034 -0.8499 -0.8499 -0.7753 -0.7753 0.5416 0.5416 k = 0.3600-0.3531-0.0047 ( 27263 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6858 -5.6858 -0.8995 -0.8995 -0.8448 -0.8448 -0.7752 -0.7752 0.4959 0.4959 k = 0.3400-0.3335-0.0044 ( 27260 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6860 -5.6860 -0.8950 -0.8950 -0.8390 -0.8390 -0.7750 -0.7750 0.4474 0.4474 k = 0.3200-0.3139-0.0042 ( 27262 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6862 -5.6862 -0.8898 -0.8898 -0.8326 -0.8326 -0.7747 -0.7747 0.3975 0.3975 k = 0.3000-0.2943-0.0039 ( 27266 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6864 -5.6864 -0.8840 -0.8840 -0.8258 -0.8258 -0.7743 -0.7743 0.3470 0.3470 k = 0.2800-0.2747-0.0037 ( 27265 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6866 -5.6866 -0.8774 -0.8774 -0.8187 -0.8187 -0.7736 -0.7736 0.2966 0.2966 k = 0.2600-0.2550-0.0034 ( 27283 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6868 -5.6868 -0.8703 -0.8703 -0.8113 -0.8113 -0.7724 -0.7724 0.2469 0.2469 k = 0.2400-0.2354-0.0031 ( 27274 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6870 -5.6870 -0.8626 -0.8626 -0.8041 -0.8041 -0.7707 -0.7707 0.1982 0.1982 k = 0.2200-0.2158-0.0029 ( 27274 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6872 -5.6872 -0.8547 -0.8547 -0.7970 -0.7970 -0.7682 -0.7682 0.1510 0.1510 k = 0.2000-0.1962-0.0026 ( 27279 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6874 -5.6874 -0.8467 -0.8467 -0.7904 -0.7904 -0.7647 -0.7647 0.1055 0.1055 k = 0.1800-0.1766-0.0024 ( 27286 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6876 -5.6876 -0.8390 -0.8390 -0.7842 -0.7842 -0.7600 -0.7600 0.0622 0.0622 k = 0.1600-0.1570-0.0021 ( 27296 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6877 -5.6877 -0.8319 -0.8319 -0.7782 -0.7782 -0.7544 -0.7544 0.0214 0.0214 k = 0.1400-0.1373-0.0018 ( 27311 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6879 -5.6879 -0.8260 -0.8260 -0.7720 -0.7720 -0.7481 -0.7481 -0.0165 -0.0165 k = 0.1200-0.1177-0.0016 ( 27298 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.8213 -0.8213 -0.7655 -0.7655 -0.7415 -0.7415 -0.0511 -0.0511 k = 0.1000-0.0981-0.0013 ( 27305 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8178 -0.8178 -0.7591 -0.7591 -0.7349 -0.7349 -0.0818 -0.0818 k = 0.0800-0.0785-0.0010 ( 27296 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8154 -0.8154 -0.7531 -0.7531 -0.7286 -0.7286 -0.1082 -0.1082 k = 0.0600-0.0589-0.0008 ( 27309 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8138 -0.8138 -0.7481 -0.7481 -0.7228 -0.7228 -0.1295 -0.1295 k = 0.0400-0.0392-0.0005 ( 27319 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8127 -0.8127 -0.7444 -0.7444 -0.7182 -0.7182 -0.1453 -0.1453 k = 0.0200-0.0196-0.0003 ( 27318 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8122 -0.8122 -0.7421 -0.7421 -0.7151 -0.7151 -0.1550 -0.1550 k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8120 -0.8120 -0.7414 -0.7414 -0.7141 -0.7141 -0.1583 -0.1583 k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8120 -0.8120 -0.7414 -0.7414 -0.7141 -0.7141 -0.1583 -0.1583 k =-0.0238-0.0003 0.0145 ( 27321 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8124 -0.8124 -0.7420 -0.7420 -0.7149 -0.7149 -0.1551 -0.1551 k =-0.0476-0.0006 0.0291 ( 27329 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8135 -0.8135 -0.7440 -0.7440 -0.7173 -0.7173 -0.1457 -0.1457 k =-0.0714-0.0009 0.0436 ( 27328 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8155 -0.8155 -0.7478 -0.7478 -0.7201 -0.7201 -0.1304 -0.1304 k =-0.0952-0.0012 0.0582 ( 27320 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8184 -0.8184 -0.7539 -0.7539 -0.7226 -0.7226 -0.1097 -0.1097 k =-0.1190-0.0015 0.0727 ( 27314 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8222 -0.8222 -0.7619 -0.7619 -0.7243 -0.7243 -0.0843 -0.0843 k =-0.1429-0.0018 0.0872 ( 27316 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.8273 -0.8273 -0.7709 -0.7709 -0.7253 -0.7253 -0.0548 -0.0548 k =-0.1667-0.0021 0.1018 ( 27310 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6880 -5.6880 -0.8336 -0.8336 -0.7800 -0.7800 -0.7257 -0.7257 -0.0217 -0.0217 k =-0.1905-0.0025 0.1163 ( 27295 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6879 -5.6879 -0.8414 -0.8414 -0.7885 -0.7885 -0.7258 -0.7258 0.0143 0.0143 k =-0.2143-0.0028 0.1309 ( 27283 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6877 -5.6877 -0.8504 -0.8504 -0.7960 -0.7960 -0.7257 -0.7257 0.0528 0.0528 k =-0.2381-0.0031 0.1454 ( 27280 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6876 -5.6876 -0.8603 -0.8603 -0.8024 -0.8024 -0.7253 -0.7253 0.0933 0.0933 k =-0.2619-0.0034 0.1599 ( 27276 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6875 -5.6875 -0.8707 -0.8707 -0.8078 -0.8078 -0.7249 -0.7249 0.1354 0.1354 k =-0.2857-0.0037 0.1745 ( 27272 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6873 -5.6873 -0.8810 -0.8810 -0.8124 -0.8124 -0.7244 -0.7244 0.1785 0.1785 k =-0.3095-0.0040 0.1890 ( 27270 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6872 -5.6872 -0.8909 -0.8909 -0.8164 -0.8164 -0.7238 -0.7238 0.2220 0.2220 k =-0.3333-0.0043 0.2035 ( 27262 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6870 -5.6870 -0.9001 -0.9001 -0.8198 -0.8198 -0.7232 -0.7232 0.2654 0.2654 k =-0.3571-0.0046 0.2181 ( 27257 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6869 -5.6869 -0.9084 -0.9084 -0.8228 -0.8228 -0.7227 -0.7227 0.3079 0.3079 k =-0.3810-0.0049 0.2326 ( 27250 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6868 -5.6868 -0.9156 -0.9156 -0.8252 -0.8252 -0.7222 -0.7222 0.3483 0.3483 k =-0.4048-0.0052 0.2472 ( 27247 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6867 -5.6867 -0.9216 -0.9216 -0.8272 -0.8272 -0.7217 -0.7217 0.3855 0.3855 k =-0.4286-0.0055 0.2617 ( 27260 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6867 -5.6867 -0.9264 -0.9264 -0.8288 -0.8288 -0.7213 -0.7213 0.4176 0.4176 k =-0.4524-0.0058 0.2762 ( 27260 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6866 -5.6866 -0.9298 -0.9298 -0.8299 -0.8299 -0.7211 -0.7211 0.4427 0.4427 k =-0.4762-0.0061 0.2908 ( 27266 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6866 -5.6866 -0.9319 -0.9319 -0.8306 -0.8306 -0.7209 -0.7209 0.4589 0.4589 k =-0.5000-0.0064 0.3053 ( 27266 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6866 -5.6866 -0.9326 -0.9326 -0.8308 -0.8308 -0.7208 -0.7208 0.4645 0.4645 k =-0.5000-0.5034 0.1198 ( 27262 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6851 -5.6851 -0.9104 -0.9104 -0.8613 -0.8613 -0.7926 -0.7926 0.7158 0.7158 k =-0.4800-0.4832 0.1150 ( 27267 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6851 -5.6851 -0.9101 -0.9101 -0.8609 -0.8609 -0.7926 -0.7926 0.7121 0.7121 k =-0.4600-0.4631 0.1102 ( 27269 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6852 -5.6852 -0.9094 -0.9094 -0.8597 -0.8597 -0.7924 -0.7924 0.7005 0.7005 k =-0.4400-0.4429 0.1055 ( 27278 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6852 -5.6852 -0.9081 -0.9081 -0.8578 -0.8578 -0.7921 -0.7921 0.6807 0.6807 k =-0.4200-0.4228 0.1007 ( 27267 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6853 -5.6853 -0.9063 -0.9063 -0.8550 -0.8550 -0.7917 -0.7917 0.6523 0.6523 k =-0.4000-0.4027 0.0959 ( 27268 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6855 -5.6855 -0.9039 -0.9039 -0.8515 -0.8515 -0.7912 -0.7912 0.6162 0.6162 k =-0.3800-0.3825 0.0911 ( 27273 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6856 -5.6856 -0.9010 -0.9010 -0.8472 -0.8472 -0.7906 -0.7906 0.5737 0.5737 k =-0.3600-0.3624 0.0863 ( 27287 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6857 -5.6857 -0.8975 -0.8975 -0.8422 -0.8422 -0.7898 -0.7898 0.5267 0.5267 k =-0.3400-0.3423 0.0815 ( 27291 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6859 -5.6859 -0.8933 -0.8933 -0.8365 -0.8365 -0.7888 -0.7888 0.4766 0.4766 k =-0.3200-0.3221 0.0767 ( 27300 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6861 -5.6861 -0.8885 -0.8885 -0.8303 -0.8303 -0.7877 -0.7877 0.4248 0.4248 k =-0.3000-0.3020 0.0719 ( 27290 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6863 -5.6863 -0.8831 -0.8831 -0.8237 -0.8237 -0.7862 -0.7862 0.3723 0.3723 k =-0.2800-0.2819 0.0671 ( 27286 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6865 -5.6865 -0.8769 -0.8769 -0.8167 -0.8167 -0.7844 -0.7844 0.3197 0.3197 k =-0.2600-0.2617 0.0623 ( 27283 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6867 -5.6867 -0.8702 -0.8702 -0.8097 -0.8097 -0.7820 -0.7820 0.2676 0.2676 k =-0.2400-0.2416 0.0575 ( 27287 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6869 -5.6869 -0.8629 -0.8629 -0.8029 -0.8029 -0.7789 -0.7789 0.2166 0.2166 k =-0.2200-0.2215 0.0527 ( 27293 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6871 -5.6871 -0.8553 -0.8553 -0.7965 -0.7965 -0.7748 -0.7748 0.1671 0.1671 k =-0.2000-0.2013 0.0479 ( 27292 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6873 -5.6873 -0.8475 -0.8475 -0.7907 -0.7907 -0.7695 -0.7695 0.1193 0.1193 k =-0.1800-0.1812 0.0431 ( 27305 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6875 -5.6875 -0.8400 -0.8400 -0.7851 -0.7851 -0.7633 -0.7633 0.0738 0.0738 k =-0.1600-0.1611 0.0383 ( 27317 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6877 -5.6877 -0.8331 -0.8331 -0.7793 -0.7793 -0.7565 -0.7565 0.0309 0.0309 k =-0.1400-0.1409 0.0336 ( 27321 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6879 -5.6879 -0.8272 -0.8272 -0.7731 -0.7731 -0.7495 -0.7495 -0.0090 -0.0090 k =-0.1200-0.1208 0.0288 ( 27321 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6880 -5.6880 -0.8223 -0.8223 -0.7665 -0.7665 -0.7424 -0.7424 -0.0453 -0.0453 k =-0.1000-0.1007 0.0240 ( 27320 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8187 -0.8187 -0.7598 -0.7598 -0.7355 -0.7355 -0.0777 -0.0777 k =-0.0800-0.0805 0.0192 ( 27313 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8160 -0.8160 -0.7536 -0.7536 -0.7289 -0.7289 -0.1054 -0.1054 k =-0.0600-0.0604 0.0144 ( 27320 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8141 -0.8141 -0.7484 -0.7484 -0.7230 -0.7230 -0.1279 -0.1279 k =-0.0400-0.0403 0.0096 ( 27321 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8129 -0.8129 -0.7445 -0.7445 -0.7183 -0.7183 -0.1446 -0.1446 k =-0.0200-0.0201 0.0048 ( 27315 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8122 -0.8122 -0.7421 -0.7421 -0.7152 -0.7152 -0.1548 -0.1548 k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8120 -0.8120 -0.7414 -0.7414 -0.7141 -0.7141 -0.1583 -0.1583 k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8120 -0.8120 -0.7414 -0.7414 -0.7141 -0.7141 -0.1583 -0.1583 k = 0.0000 0.0000 0.0285 ( 27316 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8130 -0.8130 -0.7418 -0.7418 -0.7142 -0.7142 -0.1553 -0.1553 k = 0.0000 0.0000 0.0570 ( 27324 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8158 -0.8158 -0.7429 -0.7429 -0.7144 -0.7144 -0.1463 -0.1463 k = 0.0000 0.0000 0.0855 ( 27312 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8205 -0.8205 -0.7446 -0.7446 -0.7149 -0.7149 -0.1317 -0.1317 k = 0.0000 0.0000 0.1139 ( 27306 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8269 -0.8269 -0.7467 -0.7467 -0.7154 -0.7154 -0.1120 -0.1120 k = 0.0000 0.0000 0.1424 ( 27306 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8347 -0.8347 -0.7488 -0.7488 -0.7161 -0.7161 -0.0877 -0.0877 k = 0.0000 0.0000 0.1709 ( 27305 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8435 -0.8435 -0.7508 -0.7508 -0.7168 -0.7168 -0.0595 -0.0595 k = 0.0000 0.0000 0.1994 ( 27294 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8530 -0.8530 -0.7527 -0.7527 -0.7176 -0.7176 -0.0281 -0.0281 k = 0.0000 0.0000 0.2279 ( 27294 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8627 -0.8627 -0.7544 -0.7544 -0.7184 -0.7184 0.0060 0.0060 k = 0.0000 0.0000 0.2564 ( 27284 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8723 -0.8723 -0.7560 -0.7560 -0.7192 -0.7192 0.0419 0.0419 k = 0.0000 0.0000 0.2849 ( 27273 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8814 -0.8814 -0.7574 -0.7574 -0.7199 -0.7199 0.0791 0.0791 k = 0.0000 0.0000 0.3133 ( 27278 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8897 -0.8897 -0.7585 -0.7585 -0.7207 -0.7207 0.1166 0.1166 k = 0.0000 0.0000 0.3418 ( 27290 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8971 -0.8971 -0.7596 -0.7596 -0.7213 -0.7213 0.1535 0.1535 k = 0.0000 0.0000 0.3703 ( 27288 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.9034 -0.9034 -0.7604 -0.7604 -0.7219 -0.7219 0.1884 0.1884 k = 0.0000 0.0000 0.3988 ( 27278 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.9084 -0.9084 -0.7610 -0.7610 -0.7223 -0.7223 0.2196 0.2196 k = 0.0000 0.0000 0.4273 ( 27281 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.9120 -0.9120 -0.7615 -0.7615 -0.7227 -0.7227 0.2449 0.2449 k = 0.0000 0.0000 0.4558 ( 27278 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.9143 -0.9143 -0.7618 -0.7618 -0.7229 -0.7229 0.2617 0.2617 k = 0.0000 0.0000 0.4843 ( 27280 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.9150 -0.9150 -0.7619 -0.7619 -0.7229 -0.7229 0.2676 0.2676 k = 0.0000-0.4969 0.2988 ( 27256 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6867 -5.6867 -0.9318 -0.9318 -0.8297 -0.8297 -0.7178 -0.7178 0.4528 0.4528 k = 0.0000-0.4721 0.2838 ( 27263 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6867 -5.6867 -0.9311 -0.9311 -0.8295 -0.8295 -0.7179 -0.7179 0.4467 0.4467 k = 0.0000-0.4472 0.2689 ( 27262 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6867 -5.6867 -0.9288 -0.9288 -0.8287 -0.8287 -0.7181 -0.7181 0.4292 0.4292 k = 0.0000-0.4224 0.2540 ( 27264 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6868 -5.6868 -0.9251 -0.9251 -0.8275 -0.8275 -0.7184 -0.7184 0.4022 0.4022 k = 0.0000-0.3975 0.2390 ( 27260 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6869 -5.6869 -0.9199 -0.9199 -0.8258 -0.8258 -0.7188 -0.7188 0.3680 0.3680 k = 0.0000-0.3727 0.2241 ( 27257 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6870 -5.6870 -0.9134 -0.9134 -0.8237 -0.8237 -0.7192 -0.7192 0.3288 0.3288 k = 0.0000-0.3478 0.2091 ( 27268 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6871 -5.6871 -0.9056 -0.9056 -0.8210 -0.8210 -0.7198 -0.7198 0.2864 0.2864 k = 0.0000-0.3230 0.1942 ( 27271 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6872 -5.6872 -0.8967 -0.8967 -0.8179 -0.8179 -0.7204 -0.7204 0.2422 0.2422 k = 0.0000-0.2981 0.1793 ( 27276 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6873 -5.6873 -0.8869 -0.8869 -0.8142 -0.8142 -0.7210 -0.7210 0.1974 0.1974 k = 0.0000-0.2733 0.1643 ( 27280 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6875 -5.6875 -0.8764 -0.8764 -0.8098 -0.8098 -0.7215 -0.7215 0.1526 0.1526 k = 0.0000-0.2485 0.1494 ( 27280 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6876 -5.6876 -0.8656 -0.8656 -0.8048 -0.8048 -0.7220 -0.7220 0.1086 0.1086 k = 0.0000-0.2236 0.1345 ( 27290 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6877 -5.6877 -0.8550 -0.8550 -0.7989 -0.7989 -0.7225 -0.7225 0.0661 0.0661 k = 0.0000-0.1988 0.1195 ( 27297 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6879 -5.6879 -0.8451 -0.8451 -0.7918 -0.7918 -0.7227 -0.7227 0.0255 0.0255 k = 0.0000-0.1739 0.1046 ( 27288 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6880 -5.6880 -0.8364 -0.8364 -0.7837 -0.7837 -0.7228 -0.7228 -0.0126 -0.0126 k = 0.0000-0.1491 0.0896 ( 27291 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6881 -5.6881 -0.8292 -0.8292 -0.7746 -0.7746 -0.7226 -0.7226 -0.0477 -0.0477 k = 0.0000-0.1242 0.0747 ( 27302 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6882 -5.6882 -0.8235 -0.8235 -0.7653 -0.7653 -0.7220 -0.7220 -0.0791 -0.0791 k = 0.0000-0.0994 0.0598 ( 27308 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6883 -5.6883 -0.8191 -0.8191 -0.7567 -0.7567 -0.7208 -0.7208 -0.1062 -0.1062 k = 0.0000-0.0745 0.0448 ( 27307 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6884 -5.6884 -0.8159 -0.8159 -0.7496 -0.7496 -0.7190 -0.7190 -0.1283 -0.1283 k = 0.0000-0.0497 0.0299 ( 27312 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8137 -0.8137 -0.7448 -0.7448 -0.7167 -0.7167 -0.1447 -0.1447 k = 0.0000-0.0248 0.0149 ( 27314 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8124 -0.8124 -0.7422 -0.7422 -0.7148 -0.7148 -0.1549 -0.1549 k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9902 -9.9902 -9.9902 -9.9902 -9.6347 -9.6347 -9.6346 -9.6346 -9.6346 -9.6346 -5.6885 -5.6885 -0.8120 -0.8120 -0.7414 -0.7414 -0.7141 -0.7141 -0.1583 -0.1583 Writing output data file Zn.save init_run : 0.62s CPU 0.81s WALL ( 1 calls) electrons : 175.62s CPU 176.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 175.62s CPU 176.72s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.09s CPU 0.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 153 calls) cegterg : 159.74s CPU 160.47s WALL ( 212 calls) Called by sum_band: Called by *egterg: h_psi : 124.31s CPU 124.95s WALL ( 3629 calls) s_psi : 0.42s CPU 0.44s WALL ( 3629 calls) g_psi : 0.12s CPU 0.12s WALL ( 3264 calls) cdiaghg : 36.10s CPU 36.34s WALL ( 3417 calls) cegterg:over : 4.84s CPU 4.79s WALL ( 3264 calls) cegterg:upda : 3.10s CPU 3.01s WALL ( 3264 calls) cegterg:last : 1.46s CPU 1.48s WALL ( 518 calls) cdiaghg:chol : 1.43s CPU 1.39s WALL ( 3417 calls) cdiaghg:inve : 0.37s CPU 0.38s WALL ( 3417 calls) cdiaghg:para : 6.15s CPU 6.29s WALL ( 6834 calls) Called by h_psi: h_psi:vloc : 122.49s CPU 123.18s WALL ( 3629 calls) h_psi:vnl : 1.73s CPU 1.67s WALL ( 3629 calls) add_vuspsi : 0.50s CPU 0.50s WALL ( 3629 calls) General routines calbec : 1.22s CPU 1.16s WALL ( 3629 calls) fft : 0.02s CPU 0.03s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 119.51s CPU 120.21s WALL ( 126716 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.12s CPU 0.22s WALL ( 306 calls) Parallel routines fft_scatter : 93.06s CPU 93.20s WALL ( 126739 calls) PWSCF : 3m21.73s CPU 3m33.56s WALL This run was terminated on: 10: 6: 1 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=