Program PWSCF v.4.2.1 starts on 1Aug2010 at 19:55:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO 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 Waiting for input... file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized bravais-lattice index = 0 lattice parameter (a_0) = 5.2432 a.u. unit-cell volume = 361.7185 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 36.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 50 celldm(1)= 5.243186 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.647490 0.000000 ) a(3) = ( 0.000000 0.000000 1.523218 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.606984 0.000000 ) b(3) = ( 0.000000 0.000000 0.656505 ) PseudoPot. # 1 for Ti read from file Ti.pbe-sp-van_ak.UPF Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.90000 Ti( 1.00) Ni 10.00 58.70000 Ni( 1.00) 8 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ti tau( 1) = ( 0.0000000 0.0504303 0.0000000 ) 2 Ni tau( 2) = ( 0.5000000 -0.1041838 0.7616088 ) 3 Ti tau( 3) = ( 0.0000000 0.7733149 0.7616088 ) 4 Ni tau( 4) = ( 0.5000000 0.9279290 0.0000000 ) number of k points= 288 gaussian broad. (Ry)= 0.0500 ngauss = 1 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 250.6879 ( 41755 G-vectors) FFT grid: ( 32, 54, 50) G cutoff = 100.2751 ( 10519 G-vectors) smooth grid: ( 24, 36, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 1350, 30) NL pseudopotentials 1.48 Mb ( 1350, 72) Each V/rho on FFT grid 1.32 Mb ( 86400) Each G-vector array 0.32 Mb ( 41755) G-vector shells 0.04 Mb ( 5794) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 1350, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.03 Mb ( 72, 30) Arrays for rho mixing 10.55 Mb ( 86400, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 41.99899, renormalised to 44.00000 Starting wfc are 32 atomic wfcs total cpu time spent up to now is 20.97 secs per-process dynamical memory: 24.5 Mb Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 96.35 secs total energy = -380.28104150 Ry Harris-Foulkes estimate = -408.91690745 Ry estimated scf accuracy < 59.43813070 Ry iteration # 2 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 198.78 secs total energy = -407.60529815 Ry Harris-Foulkes estimate = -418.01221511 Ry estimated scf accuracy < 35.18241309 Ry iteration # 3 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 268.94 secs total energy = -406.39660920 Ry Harris-Foulkes estimate = -408.94896994 Ry estimated scf accuracy < 13.04648069 Ry iteration # 4 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 319.44 secs total energy = -403.24709430 Ry Harris-Foulkes estimate = -406.60692513 Ry estimated scf accuracy < 7.06620178 Ry iteration # 5 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 399.13 secs total energy = -399.55852491 Ry Harris-Foulkes estimate = -406.96513805 Ry estimated scf accuracy < 45.30704296 Ry iteration # 6 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 468.25 secs total energy = -405.28466523 Ry Harris-Foulkes estimate = -405.88227263 Ry estimated scf accuracy < 3.92091287 Ry iteration # 7 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.91E-03, avg # of iterations = 1.0 total cpu time spent up to now is 517.69 secs total energy = -405.34335053 Ry Harris-Foulkes estimate = -405.36500001 Ry estimated scf accuracy < 1.54585243 Ry iteration # 8 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 1.0 total cpu time spent up to now is 568.76 secs total energy = -405.33388895 Ry Harris-Foulkes estimate = -405.34951500 Ry estimated scf accuracy < 1.41803101 Ry iteration # 9 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 1.0 total cpu time spent up to now is 623.09 secs total energy = -405.38446097 Ry Harris-Foulkes estimate = -405.33769589 Ry estimated scf accuracy < 1.25145629 Ry iteration # 10 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 672.44 secs total energy = -404.90255250 Ry Harris-Foulkes estimate = -405.38804186 Ry estimated scf accuracy < 1.48394362 Ry iteration # 11 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 2.8 total cpu time spent up to now is 740.74 secs total energy = -405.26809233 Ry Harris-Foulkes estimate = -405.29371079 Ry estimated scf accuracy < 1.75777865 Ry iteration # 12 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 797.40 secs total energy = -405.16167615 Ry Harris-Foulkes estimate = -405.27766197 Ry estimated scf accuracy < 1.32246583 Ry iteration # 13 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 847.35 secs total energy = -405.20045684 Ry Harris-Foulkes estimate = -405.20688288 Ry estimated scf accuracy < 0.09481785 Ry iteration # 14 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 1.7 total cpu time spent up to now is 898.96 secs total energy = -405.22264541 Ry Harris-Foulkes estimate = -405.20292239 Ry estimated scf accuracy < 0.03380639 Ry iteration # 15 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-05, avg # of iterations = 3.5 total cpu time spent up to now is 968.61 secs total energy = -405.19649055 Ry Harris-Foulkes estimate = -405.25757293 Ry estimated scf accuracy < 0.94685153 Ry iteration # 16 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1027.55 secs total energy = -405.21247540 Ry Harris-Foulkes estimate = -405.21447098 Ry estimated scf accuracy < 0.18454338 Ry iteration # 17 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1082.34 secs total energy = -405.18499822 Ry Harris-Foulkes estimate = -405.21722409 Ry estimated scf accuracy < 0.09159105 Ry iteration # 18 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1160.74 secs total energy = -405.20016665 Ry Harris-Foulkes estimate = -405.20301219 Ry estimated scf accuracy < 0.01379093 Ry iteration # 19 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 2.8 total cpu time spent up to now is 1218.04 secs total energy = -405.20181499 Ry Harris-Foulkes estimate = -405.20189611 Ry estimated scf accuracy < 0.00265829 Ry iteration # 20 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-06, avg # of iterations = 2.7 total cpu time spent up to now is 1276.94 secs total energy = -405.20056093 Ry Harris-Foulkes estimate = -405.20206032 Ry estimated scf accuracy < 0.00463333 Ry iteration # 21 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1355.62 secs total energy = -405.20070150 Ry Harris-Foulkes estimate = -405.20191980 Ry estimated scf accuracy < 0.00321491 Ry iteration # 22 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1415.80 secs total energy = -405.20099428 Ry Harris-Foulkes estimate = -405.20104384 Ry estimated scf accuracy < 0.00022289 Ry iteration # 23 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 2.4 total cpu time spent up to now is 1479.85 secs total energy = -405.20100347 Ry Harris-Foulkes estimate = -405.20110384 Ry estimated scf accuracy < 0.00094625 Ry iteration # 24 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1529.46 secs total energy = -405.20101315 Ry Harris-Foulkes estimate = -405.20103316 Ry estimated scf accuracy < 0.00012342 Ry iteration # 25 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 2.6 total cpu time spent up to now is 1586.05 secs total energy = -405.20102560 Ry Harris-Foulkes estimate = -405.20102572 Ry estimated scf accuracy < 0.00000112 Ry iteration # 26 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.4 total cpu time spent up to now is 1658.58 secs total energy = -405.20102420 Ry Harris-Foulkes estimate = -405.20102429 Ry estimated scf accuracy < 0.00000054 Ry iteration # 27 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 1.3 total cpu time spent up to now is 1708.97 secs total energy = -405.20102424 Ry Harris-Foulkes estimate = -405.20102424 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 3.8 total cpu time spent up to now is 1786.31 secs total energy = -405.20102427 Ry Harris-Foulkes estimate = -405.20102426 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1836.61 secs total energy = -405.20102427 Ry Harris-Foulkes estimate = -405.20102427 Ry estimated scf accuracy < 6.5E-09 Ry iteration # 30 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 3.2 total cpu time spent up to now is 1913.38 secs total energy = -405.20102427 Ry Harris-Foulkes estimate = -405.20102427 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 31 ecut= 36.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1973.89 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1301 PWs) bands (ev): -42.2997 -42.2502 -18.6687 -18.6582 -18.4634 -18.4521 -18.2547 -18.2189 7.0241 10.3592 10.9561 10.9659 10.9816 12.3926 12.5817 12.5890 12.9594 13.0377 13.2309 13.4408 14.2899 14.7484 15.0061 15.0591 15.4611 17.1468 17.2883 17.3696 17.5254 17.5289 k = 0.0000 0.0000 0.0657 ( 1303 PWs) bands (ev): -42.2985 -42.2514 -18.6674 -18.6555 -18.4680 -18.4540 -18.2542 -18.2198 7.1225 10.3421 10.8870 11.0152 11.1342 12.4285 12.5380 12.5747 12.9938 13.0254 13.0951 13.3980 14.4364 14.6738 14.7273 15.1862 15.4232 17.1545 17.2260 17.3983 17.4522 17.5203 k = 0.0000 0.0000 0.1313 ( 1309 PWs) bands (ev): -42.2948 -42.2547 -18.6631 -18.6488 -18.4785 -18.4622 -18.2517 -18.2226 7.4118 10.2923 10.8678 11.1060 11.3959 12.3500 12.5267 12.5695 12.9039 12.9932 13.0708 13.2437 14.1853 14.5325 14.8336 15.2718 15.3208 17.0546 17.0843 17.1748 17.3095 17.5280 k = 0.0000 0.0000 0.1970 ( 1307 PWs) bands (ev): -42.2891 -42.2600 -18.6551 -18.6400 -18.4907 -18.4742 -18.2482 -18.2269 7.8735 10.1411 10.8837 11.2180 11.6625 12.0624 12.5854 12.6511 12.8015 12.9475 12.9632 13.1400 13.9180 14.4128 15.0859 15.1925 15.3565 16.5181 16.9241 17.0394 17.2312 17.4890 k = 0.0000 0.0000 0.2626 ( 1314 PWs) bands (ev): -42.2821 -42.2668 -18.6457 -18.6355 -18.4989 -18.4873 -18.2432 -18.2324 8.4709 9.7472 10.9761 11.2601 11.8027 11.8426 12.6255 12.7120 12.7322 12.7419 12.9994 13.1559 13.9475 14.2647 15.1665 15.2633 15.4062 15.9180 16.7972 16.8412 17.2848 17.4260 k = 0.0000 0.0000-0.3283 ( 1300 PWs) bands (ev): -42.2744 -42.2744 -18.6372 -18.6372 -18.4967 -18.4967 -18.2377 -18.2377 9.1366 9.1366 11.1395 11.1395 11.8044 11.8044 12.6791 12.6791 12.7037 12.7037 13.0976 13.0976 14.1064 14.1064 15.3025 15.3025 15.4793 15.4793 16.7587 16.7587 17.3533 17.3533 k = 0.0000 0.0607 0.0000 ( 1295 PWs) bands (ev): -42.2990 -42.2509 -18.6658 -18.6546 -18.4660 -18.4561 -18.2545 -18.2195 7.1065 10.3617 10.9557 10.9930 11.0165 12.4017 12.5578 12.6077 12.9508 13.0494 13.1620 13.3586 14.2119 14.7323 15.0048 15.0535 15.3925 17.1110 17.2805 17.3348 17.4643 17.5602 k = 0.0000 0.0607 0.0657 ( 1307 PWs) bands (ev): -42.2978 -42.2520 -18.6693 -18.6482 -18.4754 -18.4539 -18.2539 -18.2203 7.2042 10.3507 10.9116 11.0360 11.1444 12.4370 12.5054 12.5991 12.9850 13.0147 13.0397 13.3904 14.1899 14.7070 14.7718 15.1791 15.3993 17.1018 17.2213 17.2372 17.4564 17.5585 k = 0.0000 0.0607 0.1313 ( 1305 PWs) bands (ev): -42.2942 -42.2553 -18.6708 -18.6380 -18.4888 -18.4552 -18.2516 -18.2231 7.4916 10.3154 10.8947 11.1255 11.3919 12.3205 12.5334 12.5918 12.8351 13.0019 13.0722 13.3029 13.9427 14.5595 14.7621 15.2260 15.4275 16.9423 16.9988 17.1851 17.2937 17.5282 k = 0.0000 0.0607 0.1970 ( 1316 PWs) bands (ev): -42.2887 -42.2604 -18.6671 -18.6321 -18.4993 -18.4634 -18.2482 -18.2276 7.9500 10.1837 10.9033 11.2332 11.6489 12.0523 12.6037 12.6580 12.7187 12.9755 13.0305 13.1421 13.7683 14.4031 14.8669 15.1964 15.4933 16.4706 16.8368 17.0336 17.2324 17.4929 k = 0.0000 0.0607 0.2626 ( 1304 PWs) bands (ev): -42.2819 -42.2670 -18.6577 -18.6349 -18.4989 -18.4755 -18.2431 -18.2323 8.5430 9.8053 10.9864 11.2664 11.7796 11.8652 12.6421 12.6522 12.7209 12.8092 13.0102 13.1601 13.8544 14.2382 14.9425 15.1880 15.5404 15.9508 16.7215 16.8243 17.2906 17.4334 k = 0.0000 0.0607-0.3283 ( 1302 PWs) bands (ev): -42.2744 -42.2744 -18.6452 -18.6452 -18.4891 -18.4891 -18.2380 -18.2380 9.2030 9.2030 11.1434 11.1434 11.8103 11.8103 12.6926 12.6926 12.6944 12.6944 13.1045 13.1045 14.0535 14.0535 15.0804 15.0804 15.6310 15.6310 16.7108 16.7108 17.3611 17.3611 k = 0.0000 0.1214 0.0000 ( 1317 PWs) bands (ev): -42.2970 -42.2528 -18.6585 -18.6450 -18.4752 -18.4701 -18.2534 -18.2215 7.3486 10.3006 10.9830 11.0839 11.1002 12.4269 12.4478 12.6793 12.9266 12.9695 13.0792 13.1708 14.0853 14.6929 14.9678 15.0347 15.2631 16.8859 17.0132 17.2605 17.3098 17.6225 k = 0.0000 0.1214 0.0657 ( 1312 PWs) bands (ev): -42.2959 -42.2538 -18.6680 -18.6347 -18.4900 -18.4576 -18.2530 -18.2222 7.4443 10.3137 10.9801 11.0992 11.1921 12.3982 12.4609 12.6647 12.8457 12.9664 13.0721 13.2655 13.9364 14.6616 14.7919 15.1058 15.3623 16.8343 16.9920 17.1399 17.3793 17.5728 k = 0.0000 0.1214 0.1313 ( 1304 PWs) bands (ev): -42.2926 -42.2568 -18.6780 -18.6261 -18.5018 -18.4499 -18.2505 -18.2244 7.7257 10.3359 10.9735 11.1761 11.3866 12.2411 12.5531 12.6495 12.6972 13.0182 13.0837 13.3502 13.5665 14.5390 14.6493 15.0830 15.5513 16.6542 16.8579 17.0556 17.3356 17.5197 k = 0.0000 0.1214 0.1970 ( 1313 PWs) bands (ev): -42.2875 -42.2615 -18.6812 -18.6310 -18.5012 -18.4507 -18.2474 -18.2284 8.1741 10.2808 10.9586 11.2652 11.6081 12.0361 12.5857 12.6489 12.6796 13.0081 13.1317 13.1504 13.4530 14.3498 14.6399 15.0079 15.6665 16.3275 16.6820 16.9217 17.2771 17.4932 k = 0.0000 0.1214 0.2626 ( 1302 PWs) bands (ev): -42.2812 -42.2675 -18.6763 -18.6461 -18.4878 -18.4585 -18.2427 -18.2329 8.7529 9.9648 11.0084 11.2699 11.7487 11.9020 12.5560 12.6847 12.7435 12.8451 13.0407 13.1736 13.6345 14.1506 14.6734 14.9122 15.6864 15.9569 16.5761 16.7263 17.3110 17.4430 k = 0.0000 0.1214-0.3283 ( 1298 PWs) bands (ev): -42.2743 -42.2743 -18.6632 -18.6632 -18.4719 -18.4719 -18.2380 -18.2380 9.3935 9.3935 11.1459 11.1459 11.8290 11.8290 12.6588 12.6588 12.7269 12.7269 13.1250 13.1250 13.9073 13.9073 14.7707 14.7707 15.7372 15.7372 16.5910 16.5910 17.3761 17.3761 k = 0.0000 0.1821 0.0000 ( 1308 PWs) bands (ev): -42.2943 -42.2554 -18.6472 -18.6294 -18.4891 -18.4862 -18.2520 -18.2233 7.7342 10.0356 11.0882 11.1682 11.2674 12.2779 12.4623 12.6981 12.7780 12.8927 13.0258 13.1120 14.0029 14.6509 14.8920 15.0105 15.1646 16.3794 16.8880 17.1288 17.2397 17.6348 k = 0.0000 0.1821 0.0657 ( 1302 PWs) bands (ev): -42.2933 -42.2563 -18.6611 -18.6216 -18.5037 -18.4673 -18.2507 -18.2241 7.8265 10.0829 11.0950 11.1915 11.3081 12.2484 12.4942 12.6215 12.7463 12.9508 13.0721 13.1067 13.8697 14.6082 14.7424 14.9833 15.3314 16.3702 16.8693 16.9841 17.3377 17.5868 k = 0.0000 0.1821 0.1313 ( 1314 PWs) bands (ev): -42.2904 -42.2589 -18.6789 -18.6247 -18.5048 -18.4521 -18.2493 -18.2265 8.0973 10.2028 11.0928 11.2482 11.4252 12.1561 12.4952 12.5809 12.7177 13.0336 13.1071 13.1085 13.5859 14.4700 14.5455 14.8797 15.5913 16.2948 16.7134 16.8805 17.3760 17.5019 k = 0.0000 0.1821 0.1970 ( 1299 PWs) bands (ev): -42.2859 -42.2630 -18.6893 -18.6428 -18.4895 -18.4438 -18.2459 -18.2295 8.5273 10.3102 11.0329 11.2934 11.5904 12.0299 12.4110 12.6876 12.7223 13.0169 13.0506 13.1661 13.3837 14.2411 14.4699 14.7425 15.7372 16.1087 16.5233 16.7643 17.3297 17.4797 k = 0.0000 0.1821 0.2626 ( 1303 PWs) bands (ev): -42.2803 -42.2683 -18.6910 -18.6647 -18.4704 -18.4454 -18.2421 -18.2337 9.0785 10.1686 11.0030 11.2531 11.7474 11.9361 12.4354 12.7353 12.7697 12.7915 13.0840 13.1955 13.4598 13.9985 14.4530 14.6030 15.7307 15.8707 16.4201 16.5871 17.3375 17.4435 k = 0.0000 0.1821-0.3283 ( 1304 PWs) bands (ev): -42.2742 -42.2742 -18.6823 -18.6823 -18.4546 -18.4546 -18.2379 -18.2379 9.6775 9.6775 11.1218 11.1218 11.8606 11.8606 12.5787 12.5787 12.7669 12.7669 13.1565 13.1565 13.7147 13.7147 14.4947 14.4947 15.7314 15.7314 16.4467 16.4467 17.3882 17.3882 k = 0.0000 0.2428 0.0000 ( 1310 PWs) bands (ev): -42.2918 -42.2578 -18.6372 -18.6128 -18.5092 -18.4966 -18.2503 -18.2252 8.2235 9.5659 11.2097 11.2493 11.4610 12.1525 12.4217 12.4956 12.8606 12.8704 12.9606 13.1312 13.9666 14.6237 14.8160 14.9889 15.1133 15.9714 16.7772 16.9911 17.2228 17.6446 k = 0.0000 0.2428 0.0657 ( 1312 PWs) bands (ev): -42.2909 -42.2586 -18.6509 -18.6158 -18.5096 -18.4817 -18.2497 -18.2261 8.3104 9.6356 11.2239 11.2670 11.4805 12.1449 12.3579 12.5255 12.7972 12.9622 12.9768 13.1265 13.8759 14.5702 14.6768 14.8774 15.3090 15.9994 16.7670 16.8480 17.3138 17.5950 k = 0.0000 0.2428 0.1313 ( 1306 PWs) bands (ev): -42.2883 -42.2608 -18.6728 -18.6342 -18.4946 -18.4612 -18.2475 -18.2278 8.5645 9.8307 11.2078 11.3305 11.5474 12.1049 12.2390 12.6069 12.7634 12.9680 13.0627 13.1234 13.6860 14.3837 14.4835 14.6772 15.5965 15.9983 16.6034 16.7424 17.3988 17.4881 k = 0.0000 0.2428 0.1970 ( 1301 PWs) bands (ev): -42.2844 -42.2644 -18.6904 -18.6593 -18.4726 -18.4460 -18.2449 -18.2307 8.9644 10.0990 11.0953 11.3723 11.6599 11.9957 12.2173 12.7108 12.7612 12.8649 13.0928 13.1806 13.5129 14.0808 14.3662 14.5054 15.7513 15.9023 16.4024 16.6372 17.3700 17.4587 k = 0.0000 0.2428 0.2626 ( 1299 PWs) bands (ev): -42.2795 -42.2690 -18.6987 -18.6815 -18.4540 -18.4388 -18.2416 -18.2341 9.4667 10.2672 10.9372 11.2656 11.7917 11.9422 12.2966 12.6747 12.7739 12.7887 13.1254 13.2179 13.4521 13.7973 14.3078 14.3759 15.7152 15.7587 16.2998 16.4710 17.3586 17.4386 k = 0.0000 0.2428-0.3283 ( 1310 PWs) bands (ev): -42.2742 -42.2742 -18.6958 -18.6958 -18.4423 -18.4423 -18.2382 -18.2382 9.9823 9.9823 11.0488 11.0488 11.8972 11.8972 12.4624 12.4624 12.7965 12.7965 13.1880 13.1880 13.5630 13.5630 14.3089 14.3089 15.6767 15.6767 16.3303 16.3303 17.3946 17.3946 k = 0.0000-0.3035 0.0000 ( 1300 PWs) bands (ev): -42.2907 -42.2588 -18.6329 -18.6045 -18.5184 -18.5007 -18.2484 -18.2261 8.5980 9.1840 11.2512 11.2951 11.5706 12.1125 12.2810 12.5101 12.8466 12.9109 12.9426 13.1347 13.9589 14.6170 14.7833 14.9807 15.0981 15.8113 16.7315 16.9428 17.2166 17.6495 k = 0.0000-0.3035 0.0657 ( 1310 PWs) bands (ev): -42.2899 -42.2596 -18.6447 -18.6163 -18.5071 -18.4912 -18.2487 -18.2267 8.6783 9.2649 11.2825 11.2952 11.5867 12.1145 12.2153 12.5390 12.8062 12.9523 12.9813 13.1297 13.8867 14.5586 14.6463 14.8315 15.3017 15.8580 16.7258 16.7979 17.3060 17.5986 k = 0.0000-0.3035 0.1313 ( 1304 PWs) bands (ev): -42.2874 -42.2617 -18.6669 -18.6420 -18.4833 -18.4711 -18.2472 -18.2285 8.9120 9.4970 11.2574 11.3639 11.6547 12.0539 12.1241 12.6181 12.7764 12.9335 13.0896 13.1181 13.7390 14.3352 14.4732 14.5784 15.5984 15.8832 16.5612 16.6902 17.4047 17.4840 k = 0.0000-0.3035 0.1970 ( 1306 PWs) bands (ev): -42.2837 -42.2650 -18.6877 -18.6690 -18.4606 -18.4527 -18.2446 -18.2312 9.2752 9.8422 11.1221 11.4293 11.7821 11.8768 12.1531 12.7198 12.7742 12.8199 13.1139 13.1844 13.6094 13.9620 14.3369 14.4105 15.7630 15.8071 16.3569 16.5885 17.3884 17.4446 k = 0.0000-0.3035 0.2626 ( 1306 PWs) bands (ev): -42.2791 -42.2693 -18.6996 -18.6896 -18.4447 -18.4411 -18.2415 -18.2342 9.7198 10.1884 10.9172 11.2895 11.8491 11.9032 12.2301 12.6208 12.7903 12.7930 13.1434 13.2274 13.5220 13.6508 14.2583 14.2955 15.6926 15.7188 16.2545 16.4259 17.3669 17.4346 k = 0.0000-0.3035-0.3283 ( 1300 PWs) bands (ev): -42.2742 -42.2742 -18.7005 -18.7005 -18.4373 -18.4373 -18.2381 -18.2381 10.1378 10.1378 10.9877 10.9877 11.9159 11.9159 12.3995 12.3995 12.8071 12.8071 13.2017 13.2017 13.5102 13.5102 14.2442 14.2442 15.6487 15.6487 16.2860 16.2860 17.3973 17.3973 k = 0.0714 0.0000 0.0000 ( 1300 PWs) bands (ev): -42.2962 -42.2468 -18.6654 -18.6548 -18.4605 -18.4487 -18.2832 -18.2463 7.1398 10.4503 10.9889 11.0301 11.0382 12.3674 12.5291 12.5955 12.9357 13.0034 13.2230 13.4724 14.1871 14.8139 14.9309 15.0985 15.2761 17.1551 17.2677 17.3579 17.5710 17.6617 k = 0.0714 0.0000 0.0657 ( 1313 PWs) bands (ev): -42.2949 -42.2480 -18.6643 -18.6523 -18.4650 -18.4515 -18.2828 -18.2477 7.2370 10.4323 10.9421 11.0721 11.1762 12.3967 12.5191 12.5435 12.9626 12.9913 13.0977 13.4208 14.3390 14.6137 14.7934 15.2055 15.3077 17.0391 17.3122 17.3147 17.4199 17.5794 k = 0.0714 0.0000 0.1313 ( 1318 PWs) bands (ev): -42.2913 -42.2514 -18.6595 -18.6455 -18.4755 -18.4598 -18.2804 -18.2505 7.5231 10.3824 10.9303 11.1647 11.4311 12.3334 12.4735 12.5369 12.8831 12.9605 13.0613 13.2250 14.1907 14.5253 14.8246 15.2669 15.3194 16.8042 17.1481 17.1590 17.2963 17.4553 k = 0.0714 0.0000 0.1970 ( 1323 PWs) bands (ev): -42.2857 -42.2567 -18.6517 -18.6372 -18.4878 -18.4715 -18.2767 -18.2550 7.9799 10.2334 10.9487 11.2814 11.6976 12.0516 12.5524 12.5648 12.7819 12.8687 12.9492 13.1160 14.0015 14.4602 15.0402 15.2465 15.3597 16.4055 16.9445 16.9935 17.1351 17.3569 k = 0.0714 0.0000 0.2626 ( 1313 PWs) bands (ev): -42.2787 -42.2634 -18.6420 -18.6319 -18.4953 -18.4843 -18.2715 -18.2598 8.5718 9.8416 11.0395 11.3281 11.8366 11.8426 12.5705 12.5950 12.7074 12.7324 12.9519 13.1149 14.0356 14.3175 15.2277 15.2716 15.3958 15.9354 16.7787 16.8058 17.1139 17.2611 k = 0.0714 0.0000-0.3283 ( 1308 PWs) bands (ev): -42.2710 -42.2710 -18.6340 -18.6340 -18.4938 -18.4938 -18.2655 -18.2655 9.2330 9.2330 11.2028 11.2028 11.8244 11.8244 12.5753 12.5753 12.7184 12.7184 13.0377 13.0377 14.1658 14.1658 15.3229 15.3229 15.5360 15.5360 16.7219 16.7219 17.1718 17.1718 k = 0.0714 0.0607 0.0000 ( 1305 PWs) bands (ev): -42.2955 -42.2475 -18.6627 -18.6515 -18.4634 -18.4534 -18.2831 -18.2472 7.2212 10.4529 11.0216 11.0244 11.0719 12.3759 12.5460 12.5591 12.9250 13.0169 13.1522 13.3752 14.1516 14.7997 14.9342 15.0948 15.2534 17.0714 17.1837 17.2623 17.5378 17.5804 k = 0.0714 0.0607 0.0657 ( 1313 PWs) bands (ev): -42.2943 -42.2486 -18.6661 -18.6452 -18.4724 -18.4511 -18.2821 -18.2482 7.3178 10.4407 10.9695 11.0932 11.1828 12.4013 12.4994 12.5463 12.9519 12.9996 13.0188 13.4150 14.1280 14.7223 14.7783 15.2076 15.2833 17.0011 17.1076 17.3082 17.3941 17.6106 k = 0.0714 0.0607 0.1313 ( 1317 PWs) bands (ev): -42.2907 -42.2519 -18.6675 -18.6348 -18.4862 -18.4527 -18.2801 -18.2510 7.6018 10.4043 10.9586 11.1854 11.4235 12.2972 12.4868 12.5501 12.8223 12.9657 13.0341 13.3149 13.9369 14.5811 14.7800 15.2610 15.3488 16.7730 16.9719 17.1596 17.3954 17.4211 k = 0.0714 0.0607 0.1970 ( 1316 PWs) bands (ev): -42.2852 -42.2571 -18.6634 -18.6287 -18.4959 -18.4604 -18.2762 -18.2553 8.0550 10.2738 10.9694 11.2981 11.6785 12.0394 12.5566 12.5719 12.7045 12.9263 12.9716 13.1428 13.8466 14.4560 14.8794 15.2408 15.4390 16.3913 16.7923 17.0989 17.1088 17.3813 k = 0.0714 0.0607 0.2626 ( 1309 PWs) bands (ev): -42.2784 -42.2636 -18.6542 -18.6316 -18.4957 -18.4727 -18.2711 -18.2598 8.6422 9.8972 11.0498 11.3342 11.7969 11.8769 12.5471 12.6054 12.6794 12.7860 12.9634 13.1197 13.9389 14.2926 14.9890 15.2181 15.5180 15.9711 16.6664 16.8402 17.1293 17.2986 k = 0.0714 0.0607-0.3283 ( 1306 PWs) bands (ev): -42.2710 -42.2710 -18.6418 -18.6418 -18.4861 -18.4861 -18.2656 -18.2656 9.2972 9.2972 11.2059 11.2059 11.8292 11.8292 12.5735 12.5735 12.7238 12.7238 13.0455 13.0455 14.1116 14.1116 15.1238 15.1238 15.6619 15.6619 16.6789 16.6789 17.2045 17.2045 k = 0.0714 0.1214 0.0000 ( 1308 PWs) bands (ev): -42.2935 -42.2494 -18.6549 -18.6413 -18.4721 -18.4668 -18.2817 -18.2486 7.4607 10.3938 11.0508 11.1279 11.1384 12.3994 12.4299 12.5986 12.8818 12.9736 13.0473 13.1672 14.1094 14.7653 14.9423 15.0608 15.2020 16.7774 17.0736 17.0846 17.3476 17.5285 k = 0.0714 0.1214 0.0657 ( 1309 PWs) bands (ev): -42.2924 -42.2504 -18.6646 -18.6312 -18.4868 -18.4546 -18.2809 -18.2496 7.5551 10.4049 11.0460 11.1547 11.2208 12.3615 12.4442 12.5912 12.8331 12.9281 13.0396 13.2724 13.9582 14.7342 14.7876 15.1158 15.3004 16.7297 16.9766 17.1259 17.3050 17.5410 k = 0.0714 0.1214 0.1313 ( 1311 PWs) bands (ev): -42.2891 -42.2534 -18.6745 -18.6230 -18.4988 -18.4473 -18.2785 -18.2521 7.8327 10.4227 11.0424 11.2381 11.4069 12.2111 12.5105 12.5809 12.6918 12.9657 13.0333 13.3895 13.5848 14.5839 14.6971 15.1090 15.4675 16.5841 16.7840 17.1198 17.2724 17.4827 k = 0.0714 0.1214 0.1970 ( 1314 PWs) bands (ev): -42.2841 -42.2581 -18.6777 -18.6276 -18.4980 -18.4477 -18.2752 -18.2559 8.2753 10.3645 11.0291 11.3321 11.6211 12.0226 12.5072 12.5927 12.6561 12.9604 13.0146 13.2178 13.5243 14.4082 14.6896 15.0475 15.5805 16.3054 16.6174 17.0288 17.1760 17.4110 k = 0.0714 0.1214 0.2626 ( 1314 PWs) bands (ev): -42.2778 -42.2641 -18.6726 -18.6428 -18.4853 -18.4557 -18.2709 -18.2607 8.8471 10.0492 11.0734 11.3342 11.7578 11.9124 12.4803 12.6182 12.6883 12.8443 12.9934 13.1268 13.7105 14.2044 14.7344 14.9548 15.6422 15.9827 16.5358 16.7845 17.1889 17.3509 k = 0.0714 0.1214-0.3283 ( 1304 PWs) bands (ev): -42.2709 -42.2709 -18.6597 -18.6597 -18.4689 -18.4689 -18.2657 -18.2657 9.4815 9.4815 11.2061 11.2061 11.8452 11.8452 12.5561 12.5561 12.7418 12.7418 13.0641 13.0641 13.9599 13.9599 14.8326 14.8326 15.7507 15.7507 16.5904 16.5904 17.2666 17.2666 k = 0.0714 0.1821 0.0000 ( 1311 PWs) bands (ev): -42.2908 -42.2520 -18.6443 -18.6260 -18.4859 -18.4835 -18.2797 -18.2509 7.8422 10.1315 11.1549 11.2243 11.2886 12.2493 12.4317 12.6576 12.6697 12.8821 13.0140 13.0747 14.1104 14.7273 14.9515 14.9913 15.1521 16.3595 16.8957 17.0241 17.1203 17.5249 k = 0.0714 0.1821 0.0657 ( 1315 PWs) bands (ev): -42.2898 -42.2529 -18.6580 -18.6183 -18.5008 -18.4651 -18.2791 -18.2518 7.9329 10.1765 11.1636 11.2491 11.3251 12.2158 12.4627 12.6062 12.6448 12.8983 13.0594 13.0785 13.9776 14.6852 14.7809 14.9841 15.3187 16.3442 16.8588 16.9156 17.2104 17.5035 k = 0.0714 0.1821 0.1313 ( 1311 PWs) bands (ev): -42.2869 -42.2555 -18.6749 -18.6212 -18.5014 -18.4494 -18.2772 -18.2538 8.1993 10.2898 11.1663 11.3078 11.4344 12.1282 12.4457 12.5647 12.6414 12.9500 13.0507 13.1312 13.6875 14.5190 14.6186 14.9130 15.5411 16.2767 16.6437 16.9308 17.2478 17.4556 k = 0.0714 0.1821 0.1970 ( 1308 PWs) bands (ev): -42.2824 -42.2596 -18.6858 -18.6394 -18.4866 -18.4412 -18.2739 -18.2572 8.6225 10.3874 11.1096 11.3517 11.5946 12.0191 12.3529 12.6217 12.6768 12.9654 13.0426 13.1098 13.4729 14.2958 14.5478 14.7975 15.6544 16.1254 16.4882 16.8624 17.2318 17.4079 k = 0.0714 0.1821 0.2626 ( 1311 PWs) bands (ev): -42.2769 -42.2649 -18.6871 -18.6611 -18.4676 -18.4426 -18.2703 -18.2613 9.1651 10.2416 11.0722 11.3072 11.7553 11.9426 12.3772 12.6164 12.7199 12.8638 13.0288 13.1033 13.5320 14.0468 14.5345 14.6744 15.6855 15.9150 16.4266 16.6640 17.2528 17.3743 k = 0.0714 0.1821-0.3283 ( 1312 PWs) bands (ev): -42.2708 -42.2708 -18.6784 -18.6784 -18.4518 -18.4518 -18.2659 -18.2659 9.7556 9.7556 11.1793 11.1793 11.8736 11.8736 12.5027 12.5027 12.7674 12.7674 13.0794 13.0794 13.7624 13.7624 14.5792 14.5792 15.7536 15.7536 16.4817 16.4817 17.3161 17.3161 k = 0.0714 0.2428 0.0000 ( 1319 PWs) bands (ev): -42.2883 -42.2544 -18.6344 -18.6095 -18.5059 -18.4940 -18.2782 -18.2532 8.3262 9.6644 11.2704 11.3130 11.4745 12.1233 12.3982 12.4694 12.7013 12.8454 12.9487 13.0822 14.1457 14.7018 14.9195 14.9582 15.1193 16.0070 16.7558 16.9529 16.9929 17.5224 k = 0.0714 0.2428 0.0657 ( 1314 PWs) bands (ev): -42.2874 -42.2552 -18.6474 -18.6126 -18.5065 -18.4788 -18.2775 -18.2537 8.4113 9.7316 11.2894 11.3284 11.4910 12.1150 12.3380 12.4999 12.6811 12.8731 12.9748 13.0782 14.0570 14.6433 14.7490 14.8761 15.3252 16.0288 16.7398 16.7593 17.1554 17.4913 k = 0.0714 0.2428 0.1313 ( 1312 PWs) bands (ev): -42.2849 -42.2574 -18.6693 -18.6306 -18.4915 -18.4584 -18.2756 -18.2555 8.6603 9.9192 11.2749 11.3948 11.5525 12.0826 12.2084 12.5824 12.6632 12.9207 12.9949 13.0707 13.8601 14.4124 14.5715 14.7310 15.5859 16.0241 16.5256 16.7486 17.2560 17.4215 k = 0.0714 0.2428 0.1970 ( 1309 PWs) bands (ev): -42.2809 -42.2610 -18.6867 -18.6557 -18.4699 -18.4433 -18.2730 -18.2581 9.0519 10.1755 11.1597 11.4406 11.6604 11.9847 12.1763 12.6507 12.6961 12.8741 13.0322 13.0629 13.6480 14.1154 14.4610 14.5907 15.7000 15.9447 16.4027 16.6803 17.2807 17.3734 k = 0.0714 0.2428 0.2626 ( 1309 PWs) bands (ev): -42.2761 -42.2656 -18.6948 -18.6780 -18.4512 -18.4364 -18.2696 -18.2617 9.5436 10.3302 11.0022 11.3223 11.7962 11.9462 12.2568 12.5952 12.7460 12.8168 13.0579 13.0728 13.5376 13.8430 14.4071 14.4781 15.7033 15.8240 16.3414 16.5182 17.3006 17.3667 k = 0.0714 0.2428-0.3283 ( 1308 PWs) bands (ev): -42.2708 -42.2708 -18.6917 -18.6917 -18.4394 -18.4394 -18.2656 -18.2656 10.0485 10.0485 11.1061 11.1061 11.9062 11.9062 12.4187 12.4187 12.7861 12.7861 13.0780 13.0780 13.6174 13.6174 14.4147 14.4147 15.7327 15.7327 16.3663 16.3663 17.3422 17.3422 k = 0.0714-0.3035 0.0000 ( 1322 PWs) bands (ev): -42.2873 -42.2554 -18.6303 -18.6010 -18.5157 -18.4985 -18.2777 -18.2539 8.6951 9.2866 11.3087 11.3634 11.5792 12.0843 12.2668 12.4793 12.7164 12.8307 12.9326 13.0803 14.1698 14.6941 14.8882 14.9607 15.1080 15.8660 16.7021 16.8919 16.9832 17.5212 k = 0.0714-0.3035 0.0657 ( 1316 PWs) bands (ev): -42.2864 -42.2562 -18.6411 -18.6131 -18.5042 -18.4884 -18.2768 -18.2544 8.7736 9.3650 11.3415 11.3639 11.5935 12.0854 12.2027 12.5100 12.6924 12.8633 12.9515 13.0776 14.1030 14.6230 14.7348 14.8284 15.3278 15.9064 16.6928 16.6980 17.1385 17.4881 k = 0.0714-0.3035 0.1313 ( 1312 PWs) bands (ev): -42.2840 -42.2583 -18.6635 -18.6387 -18.4805 -18.4682 -18.2751 -18.2561 9.0018 9.5894 11.3213 11.4288 11.6622 12.0371 12.0939 12.5927 12.6699 12.8999 12.9741 13.0723 13.9640 14.3330 14.5645 14.6473 15.6087 15.9218 16.4796 16.6770 17.2584 17.4091 k = 0.0714-0.3035 0.1970 ( 1308 PWs) bands (ev): -42.2803 -42.2616 -18.6838 -18.6653 -18.4575 -18.4499 -18.2724 -18.2586 9.3565 9.9222 11.1791 11.5089 11.7931 11.8456 12.1230 12.6670 12.7007 12.8195 13.0289 13.0703 13.8207 13.9343 14.4338 14.5131 15.7388 15.8493 16.3760 16.5991 17.3158 17.3399 k = 0.0714-0.3035 0.2626 ( 1310 PWs) bands (ev): -42.2757 -42.2659 -18.6958 -18.6857 -18.4419 -18.4380 -18.2692 -18.2620 9.7899 10.2518 10.9758 11.3535 11.8383 11.9153 12.2012 12.5772 12.7575 12.7852 13.0669 13.0715 13.6390 13.6747 14.3630 14.4105 15.7362 15.7595 16.3123 16.4457 17.3264 17.3515 k = 0.0714-0.3035-0.3283 ( 1304 PWs) bands (ev): -42.2708 -42.2708 -18.6962 -18.6962 -18.4348 -18.4348 -18.2657 -18.2657 10.1968 10.1968 11.0470 11.0470 11.9221 11.9221 12.3720 12.3720 12.7917 12.7917 13.0726 13.0726 13.5724 13.5724 14.3583 14.3583 15.7255 15.7255 16.3124 16.3124 17.3490 17.3490 k = 0.1429 0.0000 0.0000 ( 1320 PWs) bands (ev): -42.2863 -42.2374 -18.6567 -18.6457 -18.4536 -18.4415 -18.3634 -18.3217 7.4797 10.7150 11.0817 11.1912 11.1991 12.3000 12.3920 12.6032 12.8718 12.9206 13.1968 13.5497 13.9425 14.4472 14.9934 15.1448 15.3867 16.9340 16.9567 17.1624 17.5694 18.1837 k = 0.1429 0.0000 0.0657 ( 1316 PWs) bands (ev): -42.2851 -42.2386 -18.6548 -18.6429 -18.4573 -18.4441 -18.3622 -18.3227 7.5733 10.6938 11.0841 11.2261 11.2959 12.3156 12.3885 12.5335 12.8840 12.9087 13.1027 13.4494 14.0920 14.3436 14.9797 15.1550 15.4287 16.7940 16.9317 17.1701 17.4334 18.2384 k = 0.1429 0.0000 0.1313 ( 1323 PWs) bands (ev): -42.2815 -42.2419 -18.6500 -18.6364 -18.4675 -18.4521 -18.3594 -18.3254 7.8490 10.6431 11.0993 11.3227 11.5216 12.2757 12.3480 12.4579 12.8069 12.8764 13.0676 13.1226 14.2228 14.3376 14.9603 15.1803 15.4920 16.5358 16.8566 17.0117 17.2777 17.7903 k = 0.1429 0.0000 0.1970 ( 1315 PWs) bands (ev): -42.2759 -42.2472 -18.6417 -18.6280 -18.4788 -18.4635 -18.3545 -18.3298 8.2899 10.5005 11.1258 11.4524 11.7865 12.0225 12.3713 12.4644 12.6882 12.7074 12.8750 13.0822 14.2192 14.4534 15.0198 15.2340 15.5298 16.2712 16.7399 16.8107 17.0862 17.3659 k = 0.1429 0.0000 0.2626 ( 1320 PWs) bands (ev): -42.2690 -42.2539 -18.6322 -18.6228 -18.4866 -18.4761 -18.3488 -18.3360 8.8634 10.1122 11.2098 11.5127 11.8437 11.9339 12.3794 12.4465 12.5539 12.6686 12.8464 13.0207 14.2699 14.4058 15.1774 15.3554 15.5319 16.0096 16.6352 16.6880 16.8850 17.0542 k = 0.1429 0.0000-0.3283 ( 1320 PWs) bands (ev): -42.2614 -42.2614 -18.6247 -18.6247 -18.4853 -18.4853 -18.3424 -18.3424 9.5093 9.5093 11.3689 11.3689 11.8879 11.8879 12.4010 12.4010 12.6493 12.6493 12.8886 12.8886 14.3290 14.3290 15.3386 15.3386 15.7088 15.7088 16.6230 16.6230 16.8719 16.8719 k = 0.1429 0.0607 0.0000 ( 1316 PWs) bands (ev): -42.2856 -42.2381 -18.6538 -18.6421 -18.4565 -18.4459 -18.3626 -18.3222 7.5582 10.7179 11.1132 11.1957 11.2210 12.3069 12.3976 12.5438 12.8564 12.9412 13.1176 13.3907 14.0270 14.5025 14.9858 15.1447 15.3787 16.8205 16.8849 17.1593 17.4935 17.9849 k = 0.1429 0.0607 0.0657 ( 1317 PWs) bands (ev): -42.2844 -42.2392 -18.6567 -18.6357 -18.4644 -18.4437 -18.3617 -18.3232 7.6510 10.7015 11.1150 11.2490 11.2935 12.3142 12.3911 12.4906 12.8702 12.9182 13.0078 13.4499 13.9533 14.4811 14.9685 15.1626 15.4115 16.7520 16.7924 17.1907 17.3576 18.1209 k = 0.1429 0.0607 0.1313 ( 1319 PWs) bands (ev): -42.2809 -42.2425 -18.6579 -18.6256 -18.4776 -18.4450 -18.3588 -18.3261 7.9241 10.6608 11.1287 11.3465 11.5043 12.2252 12.3719 12.4528 12.7667 12.8693 12.9706 13.2974 13.9070 14.5087 14.9369 15.2092 15.4564 16.5163 16.6975 17.0431 17.2840 17.8737 k = 0.1429 0.0607 0.1970 ( 1317 PWs) bands (ev): -42.2755 -42.2476 -18.6535 -18.6195 -18.4872 -18.4525 -18.3544 -18.3303 8.3606 10.5325 11.1464 11.4729 11.7443 12.0105 12.3836 12.4376 12.6400 12.7738 12.8853 13.1235 14.0079 14.5026 14.9529 15.2970 15.4562 16.2906 16.5532 16.8875 17.1832 17.3943 k = 0.1429 0.0607 0.2626 ( 1318 PWs) bands (ev): -42.2688 -42.2541 -18.6443 -18.6222 -18.4871 -18.4646 -18.3487 -18.3360 8.9281 10.1586 11.2172 11.5136 11.8159 11.9458 12.3745 12.4209 12.5962 12.6827 12.8560 13.0303 14.1407 14.3969 15.0552 15.3728 15.4722 16.0585 16.4744 16.8517 16.9205 17.0873 k = 0.1429 0.0607-0.3283 ( 1318 PWs) bands (ev): -42.2614 -42.2614 -18.6323 -18.6323 -18.4776 -18.4776 -18.3425 -18.3425 9.5661 9.5661 11.3653 11.3653 11.8925 11.8925 12.3981 12.3981 12.6573 12.6573 12.9009 12.9009 14.2666 14.2666 15.2181 15.2181 15.7471 15.7471 16.6146 16.6146 16.9366 16.9366 k = 0.1429 0.1214 0.0000 ( 1309 PWs) bands (ev): -42.2837 -42.2400 -18.6459 -18.6317 -18.4645 -18.4587 -18.3605 -18.3237 7.7891 10.6628 11.2047 11.2272 11.2852 12.3258 12.3658 12.4195 12.7888 12.9481 12.9726 13.1389 14.1658 14.6276 14.9653 15.1428 15.3462 16.5574 16.7630 17.0595 17.3873 17.5848 k = 0.1429 0.1214 0.0657 ( 1316 PWs) bands (ev): -42.2826 -42.2410 -18.6553 -18.6220 -18.4788 -18.4475 -18.3598 -18.3247 7.8793 10.6682 11.2068 11.2904 11.3215 12.2672 12.3805 12.4282 12.7809 12.8489 12.9722 13.2562 13.9822 14.6263 14.9425 15.1585 15.3793 16.5131 16.6706 17.1288 17.2273 17.7360 k = 0.1429 0.1214 0.1313 ( 1319 PWs) bands (ev): -42.2793 -42.2440 -18.6647 -18.6138 -18.4904 -18.4396 -18.3574 -18.3276 8.1446 10.6720 11.2189 11.4050 11.4542 12.1345 12.4013 12.4244 12.6613 12.8451 12.9565 13.4277 13.5883 14.5940 14.8919 15.1968 15.4223 16.4121 16.4939 17.0528 17.2216 17.8081 k = 0.1429 0.1214 0.1970 ( 1319 PWs) bands (ev): -42.2744 -42.2486 -18.6673 -18.6182 -18.4893 -18.4401 -18.3534 -18.3315 8.5678 10.6012 11.2106 11.5067 11.6365 12.0045 12.3458 12.4206 12.6235 12.8195 12.9099 13.2331 13.6368 14.4956 14.8597 15.2145 15.4406 16.2963 16.3484 16.9543 17.2364 17.4627 k = 0.1429 0.1214 0.2626 ( 1317 PWs) bands (ev): -42.2681 -42.2546 -18.6620 -18.6331 -18.4769 -18.4474 -18.3482 -18.3367 9.1161 10.2841 11.2361 11.4810 11.7866 11.9656 12.3319 12.4165 12.6424 12.7376 12.8791 13.0486 13.8627 14.3115 14.8943 15.1387 15.5433 16.0670 16.3925 16.9416 17.0130 17.1698 k = 0.1429 0.1214-0.3283 ( 1314 PWs) bands (ev): -42.2613 -42.2613 -18.6496 -18.6496 -18.4609 -18.4609 -18.3423 -18.3423 9.7282 9.7282 11.3470 11.3470 11.9089 11.9089 12.3864 12.3864 12.6819 12.6819 12.9255 12.9255 14.0902 14.0902 15.0032 15.0032 15.7766 15.7766 16.6180 16.6180 17.0556 17.0556 k = 0.1429 0.1821 0.0000 ( 1314 PWs) bands (ev): -42.2810 -42.2425 -18.6351 -18.6165 -18.4780 -18.4757 -18.3582 -18.3261 8.1572 10.4064 11.3240 11.3462 11.3762 12.1770 12.3500 12.4077 12.5924 12.8485 12.9606 12.9966 14.3272 14.7576 14.9409 15.1402 15.2883 16.2940 16.6303 16.8728 17.1852 17.3170 k = 0.1429 0.1821 0.0657 ( 1314 PWs) bands (ev): -42.2801 -42.2434 -18.6482 -18.6090 -18.4925 -18.4571 -18.3574 -18.3271 8.2429 10.4439 11.3376 11.3649 11.4089 12.1369 12.3780 12.4056 12.5685 12.8121 12.9766 13.0429 14.1642 14.7146 14.9155 15.1045 15.3762 16.2648 16.5487 16.9295 17.1111 17.4192 k = 0.1429 0.1821 0.1313 ( 1317 PWs) bands (ev): -42.2772 -42.2460 -18.6651 -18.6117 -18.4930 -18.4419 -18.3553 -18.3293 8.4946 10.5349 11.3503 11.4125 11.5045 12.0672 12.3153 12.4237 12.5731 12.8158 12.9597 13.1329 13.8095 14.5892 14.8481 15.0717 15.4725 16.2365 16.3761 17.0281 17.0611 17.4987 k = 0.1429 0.1821 0.1970 ( 1319 PWs) bands (ev): -42.2728 -42.2501 -18.6752 -18.6296 -18.4786 -18.4337 -18.3519 -18.3330 8.8943 10.5999 11.2943 11.4444 11.6509 12.0109 12.2186 12.4479 12.6230 12.8314 12.9247 13.1734 13.5273 14.4062 14.7835 15.0066 15.5154 16.1907 16.2910 17.0171 17.1168 17.3947 k = 0.1429 0.1821 0.2626 ( 1312 PWs) bands (ev): -42.2673 -42.2554 -18.6764 -18.6508 -18.4592 -18.4344 -18.3472 -18.3374 9.4073 10.4366 11.2308 11.3983 11.8141 11.9823 12.2605 12.4373 12.6599 12.8084 12.8958 13.0287 13.6163 14.1470 14.7689 14.9119 15.6098 16.0341 16.3630 16.9164 17.0720 17.2403 k = 0.1429 0.1821-0.3283 ( 1312 PWs) bands (ev): -42.2613 -42.2613 -18.6677 -18.6677 -18.4437 -18.4437 -18.3422 -18.3422 9.9675 9.9675 11.2969 11.2969 11.9365 11.9365 12.3653 12.3653 12.7191 12.7191 12.9308 12.9308 13.8605 13.8605 14.8199 14.8199 15.8047 15.8047 16.5827 16.5827 17.1566 17.1566 k = 0.1429 0.2428 0.0000 ( 1314 PWs) bands (ev): -42.2786 -42.2449 -18.6254 -18.5997 -18.4969 -18.4860 -18.3560 -18.3286 8.6240 9.9456 11.4274 11.4791 11.5085 12.0647 12.3234 12.3817 12.4091 12.8038 12.9050 12.9602 14.4956 14.8510 14.9175 15.1382 15.2288 16.1019 16.5363 16.6986 16.8840 17.2780 k = 0.1429 0.2428 0.0657 ( 1311 PWs) bands (ev): -42.2777 -42.2456 -18.6377 -18.6029 -18.4979 -18.4708 -18.3554 -18.3290 8.7032 10.0041 11.4455 11.4880 11.5276 12.0557 12.2687 12.3906 12.4457 12.7833 12.9402 12.9583 14.3764 14.7245 14.9093 15.0231 15.4084 16.1001 16.4260 16.7287 16.9524 17.2924 k = 0.1429 0.2428 0.1313 ( 1318 PWs) bands (ev): -42.2752 -42.2479 -18.6591 -18.6210 -18.4834 -18.4507 -18.3536 -18.3310 8.9344 10.1656 11.4089 11.5629 11.5890 12.0416 12.1257 12.4208 12.5374 12.7868 12.9364 12.9832 14.0724 14.4998 14.8234 14.9405 15.5642 16.0991 16.2940 16.7976 17.0278 17.3088 k = 0.1429 0.2428 0.1970 ( 1320 PWs) bands (ev): -42.2713 -42.2515 -18.6760 -18.6457 -18.4620 -18.4358 -18.3505 -18.3342 9.2975 10.3805 11.2826 11.5744 11.7102 11.9794 12.0911 12.4667 12.6316 12.8009 12.8917 13.0158 13.7209 14.2519 14.7304 14.8529 15.6177 16.0460 16.3295 16.8434 17.0657 17.2787 k = 0.1429 0.2428 0.2626 ( 1318 PWs) bands (ev): -42.2665 -42.2561 -18.6837 -18.6673 -18.4432 -18.4291 -18.3466 -18.3380 9.7524 10.4921 11.1292 11.4121 11.8571 11.9843 12.1849 12.4750 12.6642 12.8298 12.8619 12.9737 13.5598 13.9598 14.6860 14.7689 15.7097 15.9986 16.3459 16.7131 17.1370 17.2419 k = 0.1429 0.2428-0.3283 ( 1318 PWs) bands (ev): -42.2612 -42.2612 -18.6807 -18.6807 -18.4315 -18.4315 -18.3424 -18.3424 10.2193 10.2193 11.2108 11.2108 11.9620 11.9620 12.3437 12.3437 12.7618 12.7618 12.8893 12.8893 13.6892 13.6892 14.7054 14.7054 15.8742 15.8742 16.4606 16.4606 17.2114 17.2114 k = 0.1429-0.3035 0.0000 ( 1312 PWs) bands (ev): -42.2776 -42.2459 -18.6212 -18.5912 -18.5063 -18.4901 -18.3549 -18.3297 8.9759 9.5801 11.4644 11.5338 11.5989 12.0363 12.2222 12.3635 12.4032 12.7877 12.8945 12.9361 14.5810 14.8849 14.9036 15.1374 15.2024 16.0265 16.5036 16.6323 16.7652 17.2655 k = 0.1429-0.3035 0.0657 ( 1310 PWs) bands (ev): -42.2768 -42.2466 -18.6315 -18.6032 -18.4953 -18.4805 -18.3544 -18.3298 9.0479 9.6496 11.4982 11.5240 11.6177 12.0357 12.1607 12.3749 12.4389 12.7725 12.9146 12.9415 14.5101 14.6752 14.9293 14.9701 15.4327 16.0377 16.3727 16.6387 16.8854 17.2656 k = 0.1429-0.3035 0.1313 ( 1312 PWs) bands (ev): -42.2744 -42.2487 -18.6532 -18.6287 -18.4721 -18.4602 -18.3529 -18.3317 9.2572 9.8477 11.4462 11.5931 11.7071 11.9907 12.0429 12.4091 12.5322 12.7732 12.9057 12.9617 14.2872 14.3482 14.8262 14.8783 15.6351 16.0019 16.3019 16.6645 17.0150 17.2563 k = 0.1429-0.3035 0.1970 ( 1310 PWs) bands (ev): -42.2707 -42.2521 -18.6729 -18.6547 -18.4498 -18.4416 -18.3497 -18.3345 9.5810 10.1376 11.2831 11.7227 11.7514 11.8485 12.0719 12.4714 12.6517 12.7411 12.8712 12.9934 13.8617 14.1283 14.7116 14.8001 15.7131 15.9272 16.4221 16.6492 17.0882 17.2309 k = 0.1429-0.3035 0.2626 ( 1322 PWs) bands (ev): -42.2662 -42.2564 -18.6848 -18.6749 -18.4343 -18.4302 -18.3464 -18.3385 9.9748 10.4134 11.0862 11.4484 11.8734 11.9716 12.1548 12.5053 12.6646 12.7618 12.8675 12.9680 13.5884 13.8621 14.6556 14.7227 15.8251 15.9080 16.4351 16.5109 17.1701 17.2224 k = 0.1429-0.3035-0.3283 ( 1312 PWs) bands (ev): -42.2612 -42.2612 -18.6850 -18.6850 -18.4272 -18.4272 -18.3424 -18.3424 10.3442 10.3442 11.1529 11.1529 11.9713 11.9713 12.3346 12.3346 12.8020 12.8020 12.8368 12.8368 13.6336 13.6336 14.6666 14.6666 15.9351 15.9351 16.3672 16.3672 17.2275 17.2275 k = 0.2143 0.0000 0.0000 ( 1338 PWs) bands (ev): -42.2720 -42.2238 -18.6438 -18.6317 -18.4772 -18.4435 -18.4349 -18.4255 8.0229 11.1239 11.2166 11.3940 11.4141 12.2098 12.2126 12.5912 12.7855 12.8257 13.1494 13.6446 13.6802 13.8895 15.0588 15.2341 15.8769 16.4920 16.5057 17.1582 17.6052 18.8736 k = 0.2143 0.0000 0.0657 ( 1317 PWs) bands (ev): -42.2708 -42.2249 -18.6415 -18.6291 -18.4760 -18.4453 -18.4363 -18.4266 8.1097 11.0867 11.2726 11.4281 11.4630 12.2106 12.2185 12.5061 12.7836 12.8116 13.1131 13.3673 13.7913 14.0659 15.0678 15.2290 15.8774 16.4335 16.4681 17.1372 17.4539 19.0587 k = 0.2143 0.0000 0.1313 ( 1323 PWs) bands (ev): -42.2673 -42.2283 -18.6361 -18.6227 -18.4737 -18.4532 -18.4428 -18.4314 8.3654 11.0357 11.3371 11.5244 11.6186 12.1652 12.2216 12.3799 12.7004 12.7602 12.9265 13.1035 13.9965 14.2831 15.0901 15.2196 15.8754 16.3005 16.4019 16.9442 17.2532 18.3595 k = 0.2143 0.0000 0.1970 ( 1320 PWs) bands (ev): -42.2618 -42.2335 -18.6277 -18.6146 -18.4726 -18.4595 -18.4530 -18.4370 8.7752 10.9041 11.3746 11.6654 11.8497 11.9869 12.2049 12.3536 12.4634 12.5925 12.7656 13.0600 14.1934 14.4771 15.1469 15.2303 15.8574 16.2298 16.3401 16.6269 17.0725 17.6771 k = 0.2143 0.0000 0.2626 ( 1317 PWs) bands (ev): -42.2550 -42.2401 -18.6178 -18.6092 -18.4757 -18.4648 -18.4567 -18.4437 9.3114 10.5148 11.4385 11.7429 11.8596 12.0509 12.1795 12.3076 12.3352 12.5518 12.7164 12.9009 14.3672 14.5611 15.2925 15.3025 15.7842 16.1266 16.3793 16.4741 16.8353 17.1253 k = 0.2143 0.0000-0.3283 ( 1324 PWs) bands (ev): -42.2475 -42.2475 -18.6108 -18.6108 -18.4738 -18.4738 -18.4507 -18.4507 9.9241 9.9241 11.5705 11.5705 12.0053 12.0053 12.2050 12.2050 12.5227 12.5227 12.7106 12.7106 14.5035 14.5035 15.3902 15.3902 15.8458 15.8458 16.5280 16.5280 16.7496 16.7496 k = 0.2143 0.0607 0.0000 ( 1327 PWs) bands (ev): -42.2714 -42.2244 -18.6407 -18.6283 -18.4763 -18.4460 -18.4376 -18.4268 8.0958 11.1252 11.2411 11.4137 11.4178 12.2025 12.2173 12.5125 12.7640 12.8523 13.0478 13.3556 13.9510 14.0036 15.0698 15.2327 15.8642 16.4219 16.4694 17.1410 17.5198 18.5569 k = 0.2143 0.0607 0.0657 ( 1325 PWs) bands (ev): -42.2702 -42.2256 -18.6433 -18.6223 -18.4755 -18.4524 -18.4359 -18.4275 8.1814 11.0941 11.2919 11.4481 11.4604 12.1888 12.2280 12.4491 12.7698 12.8112 12.9904 13.4187 13.7056 14.2253 15.0777 15.2278 15.8595 16.3419 16.4548 17.1368 17.3673 18.7404 k = 0.2143 0.0607 0.1313 ( 1320 PWs) bands (ev): -42.2667 -42.2288 -18.6436 -18.6125 -18.4744 -18.4624 -18.4371 -18.4300 8.4334 11.0451 11.3547 11.5468 11.5941 12.1194 12.2414 12.3475 12.6703 12.7502 12.8970 13.2474 13.7759 14.4166 15.0983 15.2219 15.8386 16.2067 16.4017 16.9611 17.2147 18.4739 k = 0.2143 0.0607 0.1970 ( 1320 PWs) bands (ev): -42.2614 -42.2339 -18.6390 -18.6063 -18.4775 -18.4633 -18.4430 -18.4359 8.8368 10.9166 11.3829 11.6916 11.7537 12.0069 12.2163 12.2903 12.5379 12.6134 12.7754 13.0976 14.0076 14.5414 15.1451 15.2434 15.7673 16.1762 16.3236 16.6957 17.0945 17.7583 k = 0.2143 0.0607 0.2626 ( 1323 PWs) bands (ev): -42.2548 -42.2403 -18.6298 -18.6086 -18.4760 -18.4596 -18.4520 -18.4433 9.3637 10.5393 11.4284 11.6856 11.8653 12.0591 12.2014 12.2602 12.4365 12.5505 12.7267 12.9204 14.2425 14.5451 15.2349 15.3607 15.6576 16.1205 16.3283 16.6138 16.8997 17.1617 k = 0.2143 0.0607-0.3283 ( 1322 PWs) bands (ev): -42.2475 -42.2475 -18.6183 -18.6183 -18.4669 -18.4669 -18.4501 -18.4501 9.9639 9.9639 11.5381 11.5381 12.0218 12.0218 12.2156 12.2156 12.5292 12.5292 12.7346 12.7346 14.4322 14.4322 15.3543 15.3543 15.8035 15.8035 16.6102 16.6102 16.7790 16.7790 k = 0.2143 0.1214 0.0000 ( 1327 PWs) bands (ev): -42.2695 -42.2263 -18.6329 -18.6180 -18.4745 -18.4540 -18.4484 -18.4300 8.3103 11.0706 11.3123 11.4335 11.4808 12.1501 12.2298 12.3588 12.6729 12.8674 12.8809 13.1010 14.2283 14.2346 15.0978 15.2303 15.8248 16.2832 16.3650 17.0461 17.3448 17.9681 k = 0.2143 0.1214 0.0657 ( 1327 PWs) bands (ev): -42.2684 -42.2273 -18.6417 -18.6087 -18.4752 -18.4649 -18.4387 -18.4301 8.3921 11.0656 11.3393 11.4530 11.5209 12.1155 12.2375 12.3428 12.6888 12.7579 12.9124 13.1908 13.9195 14.4430 15.1048 15.2270 15.8068 16.1846 16.3874 17.0784 17.1893 18.1391 k = 0.2143 0.1214 0.1313 ( 1323 PWs) bands (ev): -42.2652 -42.2302 -18.6503 -18.6004 -18.4806 -18.4673 -18.4365 -18.4271 8.6329 11.0406 11.3994 11.5060 11.6237 12.0465 12.2586 12.2776 12.6058 12.7318 12.8909 13.3862 13.5511 14.5685 15.1199 15.2241 15.7260 16.0850 16.3648 16.9521 17.1265 18.3614 k = 0.2143 0.1214 0.1970 ( 1319 PWs) bands (ev): -42.2603 -42.2349 -18.6524 -18.6045 -18.4783 -18.4629 -18.4402 -18.4276 9.0170 10.9345 11.4144 11.5584 11.7578 12.0271 12.1879 12.2742 12.5481 12.6981 12.7994 13.2248 13.6681 14.5786 15.1465 15.2679 15.5791 16.1046 16.3152 16.7836 17.1119 17.9083 k = 0.2143 0.1214 0.2626 ( 1317 PWs) bands (ev): -42.2542 -42.2408 -18.6469 -18.6188 -18.4666 -18.4570 -18.4452 -18.4345 9.5155 10.6033 11.4067 11.5280 11.9163 12.0730 12.2249 12.2504 12.5427 12.5838 12.7514 12.9822 13.9680 14.4521 15.1828 15.4003 15.4762 16.0611 16.3772 16.7606 17.0113 17.2564 k = 0.2143 0.1214-0.3283 ( 1324 PWs) bands (ev): -42.2475 -42.2475 -18.6350 -18.6350 -18.4553 -18.4553 -18.4455 -18.4455 10.0767 10.0767 11.4546 11.4546 12.0572 12.0572 12.2424 12.2424 12.5498 12.5498 12.7976 12.7976 14.2382 14.2382 15.2698 15.2698 15.7697 15.7697 16.7299 16.7299 16.8693 16.8693 k = 0.2143 0.1821 0.0000 ( 1317 PWs) bands (ev): -42.2669 -42.2288 -18.6220 -18.6027 -18.4730 -18.4644 -18.4638 -18.4330 8.6522 10.8143 11.4217 11.5083 11.5689 12.0358 12.2420 12.2583 12.4876 12.7894 12.8240 12.9614 14.4728 14.5238 15.1357 15.2308 15.7686 16.1919 16.2192 16.8493 17.1852 17.3924 k = 0.2143 0.1821 0.0657 ( 1324 PWs) bands (ev): -42.2659 -42.2296 -18.6346 -18.5956 -18.4821 -18.4683 -18.4472 -18.4335 8.7278 10.8346 11.4103 11.5252 11.6089 12.0189 12.2272 12.2674 12.5199 12.7197 12.8705 12.9888 14.2169 14.6491 15.1414 15.2246 15.7362 16.0713 16.3038 16.8627 17.0610 17.5721 k = 0.2143 0.1821 0.1313 ( 1323 PWs) bands (ev): -42.2631 -42.2322 -18.6505 -18.5983 -18.4820 -18.4657 -18.4386 -18.4291 8.9493 10.8772 11.3945 11.5443 11.7034 12.0067 12.1767 12.2727 12.5428 12.7047 12.8766 13.0961 13.8409 14.6720 15.1555 15.2165 15.5991 16.0542 16.3032 16.8557 17.0233 17.7737 k = 0.2143 0.1821 0.1970 ( 1321 PWs) bands (ev): -42.2588 -42.2363 -18.6601 -18.6153 -18.4686 -18.4608 -18.4410 -18.4219 9.3001 10.8739 11.3692 11.4830 11.8288 12.0498 12.1231 12.3026 12.5342 12.7350 12.8039 13.2863 13.5000 14.5400 15.1406 15.2821 15.4626 16.1191 16.2830 16.8291 17.0663 17.7511 k = 0.2143 0.1821 0.2626 ( 1313 PWs) bands (ev): -42.2533 -42.2416 -18.6604 -18.6359 -18.4581 -18.4500 -18.4429 -18.4222 9.7490 10.6710 11.3268 11.3949 11.9751 12.1036 12.1885 12.3149 12.5283 12.6789 12.7823 13.0963 13.6782 14.2858 15.1334 15.2761 15.5481 16.1015 16.3725 16.8752 17.0509 17.2919 k = 0.2143 0.1821-0.3283 ( 1326 PWs) bands (ev): -42.2474 -42.2474 -18.6525 -18.6525 -18.4525 -18.4525 -18.4314 -18.4314 10.2411 10.2411 11.3416 11.3416 12.0930 12.0930 12.2730 12.2730 12.5706 12.5706 12.8885 12.8885 13.9868 13.9868 15.1816 15.1816 15.8328 15.8328 16.7426 16.7426 16.9884 16.9884 k = 0.2143 0.2428 0.0000 ( 1308 PWs) bands (ev): -42.2646 -42.2310 -18.6119 -18.5856 -18.4855 -18.4748 -18.4668 -18.4351 9.0851 10.3612 11.5451 11.6050 11.6491 11.9938 12.1765 12.2098 12.3407 12.7430 12.7714 12.8832 14.6578 14.8240 15.1682 15.2164 15.7159 16.0825 16.2092 16.6301 16.9117 17.0812 k = 0.2143 0.2428 0.0657 ( 1312 PWs) bands (ev): -42.2637 -42.2318 -18.6240 -18.5891 -18.4864 -18.4662 -18.4600 -18.4357 9.1516 10.3990 11.5131 11.6310 11.6795 11.9887 12.1472 12.2221 12.3967 12.6935 12.8081 12.8925 14.4773 14.8253 15.1781 15.2106 15.6942 16.0283 16.2458 16.6326 16.9028 17.1847 k = 0.2143 0.2428 0.1313 ( 1319 PWs) bands (ev): -42.2612 -42.2341 -18.6444 -18.6068 -18.4726 -18.4636 -18.4423 -18.4356 9.3451 10.5016 11.4355 11.6575 11.7536 11.9843 12.1063 12.2607 12.4881 12.6686 12.8485 12.9196 14.1180 14.7071 15.1794 15.2063 15.5831 16.0934 16.2236 16.7104 16.9293 17.3134 k = 0.2143 0.2428 0.1970 ( 1320 PWs) bands (ev): -42.2574 -42.2377 -18.6603 -18.6309 -18.4611 -18.4518 -18.4409 -18.4237 9.6470 10.6305 11.3027 11.5603 11.8753 12.0337 12.1130 12.3292 12.5309 12.6934 12.7937 13.0927 13.7215 14.4447 15.1243 15.2213 15.5807 16.0920 16.3336 16.8191 16.9643 17.3229 k = 0.2143 0.2428 0.2626 ( 1319 PWs) bands (ev): -42.2526 -42.2422 -18.6674 -18.6520 -18.4564 -18.4478 -18.4306 -18.4172 10.0229 10.6637 11.1681 11.3844 12.0218 12.1264 12.1587 12.3958 12.5107 12.6506 12.8378 13.1956 13.5190 14.1045 15.0934 15.1829 15.7397 16.2305 16.2992 16.9327 16.9529 17.1568 k = 0.2143 0.2428-0.3283 ( 1310 PWs) bands (ev): -42.2474 -42.2474 -18.6645 -18.6645 -18.4515 -18.4515 -18.4195 -18.4195 10.4103 10.4103 11.2243 11.2243 12.1216 12.1216 12.2933 12.2933 12.5742 12.5742 12.9901 12.9901 13.7670 13.7670 15.1197 15.1197 16.0126 16.0126 16.6061 16.6061 17.0590 17.0590 k = 0.2143-0.3035 0.0000 ( 1306 PWs) bands (ev): -42.2636 -42.2320 -18.6081 -18.5773 -18.4942 -18.4788 -18.4657 -18.4363 9.4057 10.0179 11.6116 11.6522 11.6785 12.0179 12.1152 12.1455 12.3196 12.7265 12.7534 12.8491 14.7308 15.0012 15.1732 15.1816 15.6925 16.0239 16.2670 16.5871 16.6241 17.0455 k = 0.2143-0.3035 0.0657 ( 1308 PWs) bands (ev): -42.2628 -42.2327 -18.6180 -18.5894 -18.4838 -18.4690 -18.4648 -18.4367 9.4632 10.0681 11.5759 11.6845 11.6967 11.9925 12.1088 12.1719 12.3667 12.6863 12.7775 12.8618 14.5862 14.9070 15.1826 15.2066 15.6961 16.0201 16.2079 16.6128 16.7031 17.0912 k = 0.2143-0.3035 0.1313 ( 1312 PWs) bands (ev): -42.2604 -42.2349 -18.6385 -18.6145 -18.4629 -18.4622 -18.4487 -18.4380 9.6296 10.2094 11.4712 11.7109 11.7712 11.9471 12.1137 12.2394 12.4635 12.6494 12.8378 12.8647 14.2461 14.6966 15.1889 15.1905 15.6467 16.0605 16.2161 16.6926 16.8173 17.1530 k = 0.2143-0.3035 0.1970 ( 1318 PWs) bands (ev): -42.2568 -42.2382 -18.6574 -18.6398 -18.4598 -18.4468 -18.4351 -18.4301 9.8855 10.4109 11.2975 11.5966 11.9060 11.9858 12.1397 12.3403 12.5522 12.6256 12.7954 13.0284 13.8412 14.3790 15.1193 15.1872 15.7446 15.9498 16.4936 16.7439 16.8776 17.1473 k = 0.2143-0.3035 0.2626 ( 1318 PWs) bands (ev): -42.2523 -42.2425 -18.6683 -18.6592 -18.4557 -18.4479 -18.4219 -18.4185 10.1956 10.5852 11.1177 11.3831 12.0725 12.0750 12.1727 12.4511 12.5075 12.5967 12.8667 13.1941 13.5271 14.0115 15.0788 15.1516 15.9931 16.0096 16.5534 16.6448 16.9724 17.1052 k = 0.2143-0.3035-0.3283 ( 1316 PWs) bands (ev): -42.2474 -42.2474 -18.6690 -18.6690 -18.4514 -18.4514 -18.4157 -18.4157 10.4920 10.4920 11.1645 11.1645 12.1341 12.1341 12.2983 12.2983 12.5715 12.5715 13.0430 13.0430 13.6730 13.6730 15.0969 15.0969 16.2139 16.2139 16.4063 16.4063 17.0783 17.0783 k = 0.2857 0.0000 0.0000 ( 1332 PWs) bands (ev): -42.2561 -42.2086 -18.6289 -18.6162 -18.6009 -18.5470 -18.4314 -18.4180 8.7336 11.3629 11.5766 11.5794 11.6429 12.0256 12.1319 12.5368 12.6975 12.7686 13.0821 13.4108 13.4967 13.7306 14.9617 15.4099 16.0266 16.1119 16.5931 17.1422 17.6525 19.6776 k = 0.2857 0.0000 0.0657 ( 1325 PWs) bands (ev): -42.2549 -42.2097 -18.6270 -18.6138 -18.5993 -18.5481 -18.4338 -18.4202 8.8087 11.3795 11.5995 11.6030 11.6488 12.0301 12.1472 12.4569 12.6900 12.7436 13.1182 13.1267 13.5210 13.9811 14.9713 15.4007 16.0008 16.1141 16.5771 17.1289 17.4886 19.8912 k = 0.2857 0.0000 0.1313 ( 1321 PWs) bands (ev): -42.2515 -42.2130 -18.6207 -18.6076 -18.5950 -18.5514 -18.4413 -18.4279 9.0301 11.4041 11.6481 11.6758 11.6842 12.0256 12.1622 12.3411 12.6188 12.6205 12.7619 13.1456 13.6432 14.3163 14.9990 15.3926 15.9272 16.1427 16.5403 16.9754 17.2270 19.0001 k = 0.2857 0.0000 0.1970 ( 1325 PWs) bands (ev): -42.2461 -42.2182 -18.6121 -18.5999 -18.5885 -18.5569 -18.4514 -18.4388 9.3849 11.3229 11.6750 11.7730 11.7768 11.9672 12.1059 12.3016 12.3879 12.5133 12.6566 13.0106 13.9022 14.6284 15.0404 15.4144 15.8308 16.2405 16.5172 16.5859 17.0816 18.1182 k = 0.2857 0.0000 0.2626 ( 1319 PWs) bands (ev): -42.2394 -42.2247 -18.6022 -18.5950 -18.5801 -18.5634 -18.4582 -18.4501 9.8511 10.9401 11.6825 11.8127 11.8930 11.9226 12.1395 12.2997 12.3547 12.4361 12.5856 12.7757 14.2271 14.7345 15.1989 15.4552 15.7644 16.1686 16.4446 16.5530 16.9146 17.3947 k = 0.2857 0.0000-0.3283 ( 1322 PWs) bands (ev): -42.2321 -42.2321 -18.5959 -18.5959 -18.5713 -18.5713 -18.4580 -18.4580 10.3923 10.3923 11.7379 11.7379 11.9513 11.9513 12.2273 12.2273 12.4398 12.4398 12.5644 12.5644 14.5393 14.5393 15.4316 15.4316 15.8356 15.8356 16.6404 16.6404 16.8947 16.8947 k = 0.2857 0.0607 0.0000 ( 1328 PWs) bands (ev): -42.2555 -42.2092 -18.6261 -18.6129 -18.5997 -18.5477 -18.4340 -18.4217 8.7968 11.3777 11.5451 11.5918 11.6614 12.0120 12.1338 12.4782 12.6699 12.7841 12.9335 13.2992 13.5965 13.9480 14.9843 15.3991 16.0351 16.0800 16.5697 17.1278 17.5683 19.1967 k = 0.2857 0.0607 0.0657 ( 1324 PWs) bands (ev): -42.2543 -42.2103 -18.6280 -18.6073 -18.5982 -18.5487 -18.4401 -18.4200 8.8699 11.3870 11.5616 11.6127 11.6719 12.0068 12.1553 12.3960 12.6812 12.7261 12.9510 13.2943 13.4726 14.1202 14.9931 15.3900 15.9717 16.1199 16.5519 17.1228 17.4070 19.3746 k = 0.2857 0.0607 0.1313 ( 1322 PWs) bands (ev): -42.2509 -42.2135 -18.6280 -18.5979 -18.5940 -18.5522 -18.4514 -18.4210 9.0851 11.3980 11.5847 11.6492 11.7356 11.9937 12.1773 12.2798 12.5859 12.6709 12.8114 13.2291 13.5358 14.3919 15.0159 15.3868 15.8764 16.1683 16.5046 16.9876 17.1751 19.1020 k = 0.2857 0.0607 0.1970 ( 1329 PWs) bands (ev): -42.2457 -42.2186 -18.6233 -18.5927 -18.5869 -18.5574 -18.4599 -18.4281 9.4294 11.2986 11.5840 11.6726 11.8412 11.9840 12.1212 12.2968 12.4742 12.5446 12.6737 13.0512 13.8251 14.6515 15.0490 15.4221 15.7837 16.2589 16.4096 16.6842 17.0738 18.1944 k = 0.2857 0.0607 0.2626 ( 1323 PWs) bands (ev): -42.2392 -42.2249 -18.6138 -18.5941 -18.5794 -18.5639 -18.4594 -18.4389 9.8798 10.9202 11.5914 11.6587 11.9551 12.0140 12.1910 12.3286 12.3919 12.4421 12.6126 12.8119 14.1678 14.7038 15.2178 15.4732 15.7296 16.1164 16.4621 16.6189 16.9330 17.4408 k = 0.2857 0.0607-0.3283 ( 1326 PWs) bands (ev): -42.2320 -42.2320 -18.6029 -18.6029 -18.5715 -18.5715 -18.4511 -18.4511 10.3990 10.3990 11.6216 11.6216 12.0358 12.0358 12.2557 12.2557 12.4429 12.4429 12.6112 12.6112 14.4898 14.4898 15.4509 15.4509 15.8064 15.8064 16.6890 16.6890 16.9119 16.9119 k = 0.2857 0.1214 0.0000 ( 1325 PWs) bands (ev): -42.2536 -42.2110 -18.6184 -18.6027 -18.5967 -18.5500 -18.4418 -18.4334 8.9827 11.4209 11.4711 11.5837 11.7150 11.9247 12.1373 12.3961 12.5569 12.7795 12.7797 13.0799 13.8923 14.2678 15.0461 15.3876 15.9880 16.0724 16.5044 17.0543 17.3694 18.4312 k = 0.2857 0.1214 0.0657 ( 1324 PWs) bands (ev): -42.2526 -42.2120 -18.6263 -18.5958 -18.5937 -18.5509 -18.4531 -18.4237 9.0497 11.3997 11.4803 11.5985 11.7279 11.9200 12.1676 12.3072 12.6394 12.6665 12.8793 13.0966 13.7566 14.3771 15.0512 15.3801 15.8952 16.1418 16.4838 17.0621 17.2263 18.5892 k = 0.2857 0.1214 0.1313 ( 1317 PWs) bands (ev): -42.2495 -42.2150 -18.6340 -18.5925 -18.5850 -18.5537 -18.4635 -18.4157 9.2464 11.3845 11.4226 11.6133 11.7858 11.9432 12.1756 12.2645 12.5547 12.6880 12.8529 13.2867 13.5088 14.5584 15.0566 15.3927 15.7798 16.2093 16.4177 16.9678 17.0737 18.8743 k = 0.2857 0.1214 0.1970 ( 1319 PWs) bands (ev): -42.2447 -42.2196 -18.6358 -18.5915 -18.5838 -18.5585 -18.4620 -18.4154 9.5591 11.2257 11.3971 11.5713 11.8709 12.0070 12.1884 12.3233 12.4784 12.6777 12.6999 13.2317 13.6376 14.6953 15.0872 15.4587 15.6985 16.2420 16.3331 16.7757 17.0468 18.3559 k = 0.2857 0.1214 0.2626 ( 1321 PWs) bands (ev): -42.2386 -42.2255 -18.6304 -18.6034 -18.5784 -18.5644 -18.4501 -18.4225 9.9638 10.8735 11.4139 11.4930 11.9913 12.0907 12.2793 12.3617 12.4614 12.4981 12.6880 12.9682 14.0133 14.6182 15.2905 15.5198 15.6683 16.0398 16.4935 16.7348 16.9628 17.5481 k = 0.2857 0.1214-0.3283 ( 1330 PWs) bands (ev): -42.2320 -42.2320 -18.6187 -18.6187 -18.5716 -18.5716 -18.4354 -18.4354 10.4223 10.4223 11.4417 11.4417 12.1049 12.1049 12.3271 12.3271 12.4575 12.4575 12.7606 12.7606 14.3595 14.3595 15.5134 15.5134 15.7554 15.7554 16.7830 16.7830 16.9572 16.9572 k = 0.2857 0.1821 0.0000 ( 1318 PWs) bands (ev): -42.2512 -42.2134 -18.6077 -18.5932 -18.5867 -18.5533 -18.4522 -18.4504 9.2781 11.2228 11.4870 11.5822 11.7500 11.8577 12.1307 12.3678 12.3908 12.7095 12.7325 12.9400 14.1837 14.6242 15.1300 15.4034 15.8505 16.1617 16.4118 16.8936 17.1512 17.7203 k = 0.2857 0.1821 0.0657 ( 1323 PWs) bands (ev): -42.2502 -42.2143 -18.6190 -18.5922 -18.5803 -18.5541 -18.4660 -18.4332 9.3347 11.1916 11.4714 11.5944 11.7541 11.8817 12.1616 12.2589 12.5475 12.6368 12.8133 12.9270 14.0843 14.6783 15.1265 15.4029 15.7805 16.2103 16.3952 16.8578 17.0800 17.8645 k = 0.2857 0.1821 0.1313 ( 1322 PWs) bands (ev): -42.2475 -42.2169 -18.6339 -18.5902 -18.5814 -18.5565 -18.4662 -18.4179 9.5002 11.1331 11.3941 11.5843 11.7880 11.9464 12.1998 12.2722 12.5363 12.6734 12.8308 13.0641 13.8537 14.7554 15.1147 15.4412 15.6807 16.2422 16.3474 16.8042 17.0182 18.0965 k = 0.2857 0.1821 0.1970 ( 1322 PWs) bands (ev): -42.2432 -42.2210 -18.6428 -18.6006 -18.5825 -18.5601 -18.4522 -18.4098 9.7613 11.0466 11.2754 11.4864 11.8713 12.0318 12.2857 12.3471 12.4891 12.6733 12.7525 13.4060 13.5739 14.7019 15.1987 15.5208 15.6404 16.1610 16.3658 16.7891 16.9950 18.1653 k = 0.2857 0.1821 0.2626 ( 1328 PWs) bands (ev): -42.2378 -42.2262 -18.6434 -18.6199 -18.5774 -18.5654 -18.4342 -18.4103 10.0948 10.8154 11.2300 11.3615 12.0026 12.1344 12.3075 12.4388 12.4855 12.5276 12.8244 13.2590 13.8148 14.4895 15.4412 15.5589 15.6366 16.0514 16.5026 16.8164 16.9631 17.5950 k = 0.2857 0.1821-0.3283 ( 1320 PWs) bands (ev): -42.2320 -42.2320 -18.6351 -18.6351 -18.5710 -18.5710 -18.4189 -18.4189 10.4653 10.4653 11.2710 11.2710 12.1344 12.1344 12.3502 12.3502 12.5020 12.5020 13.0016 13.0016 14.1819 14.1819 15.5812 15.5812 15.7920 15.7920 16.8468 16.8468 16.9848 16.9848 k = 0.2857 0.2428 0.0000 ( 1325 PWs) bands (ev): -42.2489 -42.2156 -18.5979 -18.5897 -18.5706 -18.5565 -18.4684 -18.4626 9.6492 10.8027 11.5599 11.6050 11.7222 11.9177 12.0860 12.2892 12.3526 12.6702 12.6862 12.8531 14.4179 14.9880 15.2030 15.4123 15.7102 16.3095 16.3466 16.6926 16.9856 17.1244 k = 0.2857 0.2428 0.0657 ( 1326 PWs) bands (ev): -42.2481 -42.2164 -18.6090 -18.5892 -18.5734 -18.5575 -18.4708 -18.4465 9.6907 10.7960 11.5184 11.6201 11.7216 11.9275 12.1433 12.2239 12.4782 12.6240 12.7404 12.8409 14.3491 14.9940 15.1978 15.4258 15.6599 16.3234 16.3536 16.6145 16.9543 17.2786 k = 0.2857 0.2428 0.1313 ( 1323 PWs) bands (ev): -42.2456 -42.2187 -18.6279 -18.5933 -18.5835 -18.5590 -18.4570 -18.4264 9.8124 10.7891 11.4056 11.5706 11.7598 11.9747 12.2388 12.2855 12.5320 12.6165 12.7973 12.9190 14.1644 14.8932 15.2387 15.4873 15.6156 16.1952 16.4252 16.6187 16.9460 17.4659 k = 0.2857 0.2428 0.1970 ( 1323 PWs) bands (ev): -42.2418 -42.2223 -18.6428 -18.6150 -18.5809 -18.5617 -18.4368 -18.4114 10.0044 10.7913 11.2320 11.4313 11.8613 12.0606 12.3130 12.4300 12.5000 12.6009 12.8129 13.2243 13.9077 14.6365 15.3879 15.5366 15.6794 16.0825 16.4805 16.7197 16.9362 17.5347 k = 0.2857 0.2428 0.2626 ( 1319 PWs) bands (ev): -42.2371 -42.2268 -18.6496 -18.6346 -18.5761 -18.5658 -18.4183 -18.4049 10.2497 10.7345 11.0974 11.2701 12.0055 12.1643 12.3192 12.4332 12.5147 12.5501 12.9987 13.4920 13.7005 14.3238 15.5357 15.6057 15.7345 16.2028 16.4686 16.8402 16.9232 17.3341 k = 0.2857 0.2428-0.3283 ( 1320 PWs) bands (ev): -42.2319 -42.2319 -18.6469 -18.6469 -18.5710 -18.5710 -18.4071 -18.4071 10.5178 10.5178 11.1373 11.1373 12.1577 12.1577 12.3256 12.3256 12.5463 12.5463 13.2672 13.2672 13.9855 13.9855 15.5746 15.5746 16.0354 16.0354 16.7857 16.7857 16.9497 16.9497 k = 0.2857-0.3035 0.0000 ( 1314 PWs) bands (ev): -42.2480 -42.2166 -18.5930 -18.5879 -18.5612 -18.5588 -18.4768 -18.4667 9.9149 10.5079 11.5973 11.6242 11.7047 11.9533 12.0459 12.2678 12.3426 12.6561 12.6698 12.8194 14.5159 15.2322 15.2356 15.3381 15.6458 16.2735 16.5382 16.6591 16.7105 16.9243 k = 0.2857-0.3035 0.0657 ( 1328 PWs) bands (ev): -42.2472 -42.2173 -18.6032 -18.5879 -18.5731 -18.5593 -18.4673 -18.4562 9.9424 10.5210 11.5412 11.6695 11.6704 11.9471 12.1382 12.2083 12.4526 12.6276 12.7049 12.8126 14.4563 15.1451 15.3127 15.3483 15.6077 16.3142 16.3849 16.6964 16.7257 17.0434 k = 0.2857-0.3035 0.1313 ( 1324 PWs) bands (ev): -42.2449 -42.2195 -18.6222 -18.5997 -18.5831 -18.5599 -18.4465 -18.4362 10.0252 10.5624 11.4132 11.5666 11.7446 11.9899 12.2319 12.3251 12.5247 12.5786 12.7873 12.8703 14.2981 14.9149 15.3916 15.4396 15.6153 16.1409 16.4382 16.7585 16.7635 17.1837 k = 0.2857-0.3035 0.1970 ( 1316 PWs) bands (ev): -42.2413 -42.2228 -18.6398 -18.6234 -18.5800 -18.5622 -18.4250 -18.4173 10.1616 10.6286 11.2199 11.4124 11.8562 12.0759 12.3133 12.4832 12.5194 12.5392 12.8487 13.1397 14.0773 14.5688 15.5013 15.5183 15.8025 15.9461 16.6290 16.7746 16.8002 17.2013 k = 0.2857-0.3035 0.2626 ( 1316 PWs) bands (ev): -42.2368 -42.2271 -18.6500 -18.6417 -18.5755 -18.5660 -18.4097 -18.4058 10.3437 10.6671 11.0545 11.2361 12.0057 12.1776 12.3491 12.3762 12.5500 12.5510 13.1125 13.4265 13.8325 14.1986 15.5364 15.5997 15.9703 16.1404 16.6514 16.7873 16.8393 17.0659 k = 0.2857-0.3035-0.3283 ( 1324 PWs) bands (ev): -42.2319 -42.2319 -18.6509 -18.6509 -18.5710 -18.5710 -18.4033 -18.4033 10.5449 10.5449 11.0825 11.0825 12.1709 12.1709 12.3071 12.3071 12.5628 12.5628 13.4185 13.4185 13.8634 13.8634 15.5644 15.5644 16.3032 16.3032 16.5644 16.5644 16.9458 16.9458 k = 0.3571 0.0000 0.0000 ( 1324 PWs) bands (ev): -42.2417 -42.1949 -18.7111 -18.6511 -18.6155 -18.6021 -18.4201 -18.4062 9.5519 11.4831 11.6598 11.7426 11.8743 12.0286 12.0724 12.4549 12.6259 12.8611 13.0063 13.0683 13.4167 13.7764 14.8593 15.3374 15.6850 15.8141 17.1199 17.3601 17.6959 19.8888 k = 0.3571 0.0000 0.0657 ( 1328 PWs) bands (ev): -42.2406 -42.1960 -18.7094 -18.6524 -18.6134 -18.5999 -18.4227 -18.4093 9.6078 11.4841 11.6674 11.7535 11.8821 11.9637 12.1760 12.4032 12.6361 12.7969 12.8978 13.1086 13.3525 13.9543 14.8778 15.2865 15.6541 15.9340 17.1154 17.3376 17.5302 19.9927 k = 0.3571 0.0000 0.1313 ( 1323 PWs) bands (ev): -42.2372 -42.1993 -18.7041 -18.6561 -18.6070 -18.5938 -18.4294 -18.4169 9.7721 11.4908 11.6834 11.7668 11.9011 11.9299 12.2642 12.3356 12.5105 12.6377 12.7852 13.1498 13.3883 14.2614 14.9308 15.2365 15.5760 16.1773 17.0431 17.2015 17.2759 19.6850 k = 0.3571 0.0000 0.1970 ( 1319 PWs) bands (ev): -42.2319 -42.2044 -18.6967 -18.6615 -18.5978 -18.5864 -18.4382 -18.4272 10.0345 11.4675 11.6930 11.7014 11.9232 11.9704 12.0765 12.3140 12.4800 12.6136 12.7193 12.9271 13.7231 14.5714 14.9593 15.2414 15.5174 16.4464 16.6431 17.1187 17.1916 18.6677 k = 0.3571 0.0000 0.2626 ( 1322 PWs) bands (ev): -42.2253 -42.2109 -18.6880 -18.6695 -18.5877 -18.5811 -18.4451 -18.4379 10.3792 11.1987 11.6526 11.6877 11.9422 11.9761 12.0950 12.3374 12.4546 12.4924 12.7245 12.7825 14.1013 14.7261 14.9805 15.2602 15.5854 16.1682 16.7870 17.0795 17.1116 17.8343 k = 0.3571 0.0000-0.3283 ( 1330 PWs) bands (ev): -42.2181 -42.2181 -18.6785 -18.6785 -18.5815 -18.5815 -18.4454 -18.4454 10.7825 10.7825 11.6708 11.6708 11.9554 11.9554 12.2807 12.2807 12.3899 12.3899 12.7485 12.7485 14.4657 14.4657 15.1914 15.1914 15.7965 15.7965 17.0689 17.0689 17.2162 17.2162 k = 0.3571 0.0607 0.0000 ( 1328 PWs) bands (ev): -42.2411 -42.1955 -18.7099 -18.6520 -18.6126 -18.5988 -18.4230 -18.4107 9.5988 11.4871 11.6285 11.7085 11.8449 12.0634 12.0695 12.4451 12.5968 12.7913 12.8780 13.2730 13.3358 13.9460 14.8932 15.2732 15.7848 15.8198 17.1011 17.3318 17.6162 19.6535 k = 0.3571 0.0607 0.0657 ( 1331 PWs) bands (ev): -42.2399 -42.1966 -18.7082 -18.6533 -18.6144 -18.5938 -18.4291 -18.4089 9.6510 11.4598 11.6545 11.7335 11.8523 11.9611 12.1809 12.3359 12.6339 12.7941 12.9101 13.1494 13.3507 14.0669 14.9118 15.2237 15.7873 15.9028 17.0992 17.2774 17.4906 19.7891 k = 0.3571 0.0607 0.1313 ( 1321 PWs) bands (ev): -42.2367 -42.1998 -18.7031 -18.6568 -18.6139 -18.5844 -18.4391 -18.4097 9.8042 11.4294 11.6733 11.7630 11.8684 11.8828 12.1370 12.3605 12.6137 12.7231 12.8195 13.2073 13.3370 14.3221 14.9524 15.1897 15.7023 16.1455 16.9867 17.1195 17.3278 19.7377 k = 0.3571 0.0607 0.1970 ( 1317 PWs) bands (ev): -42.2315 -42.2047 -18.6959 -18.6620 -18.6088 -18.5779 -18.4468 -18.4160 10.0488 11.4093 11.5489 11.6712 11.9005 11.9240 12.1206 12.4197 12.5022 12.7096 12.7558 12.9831 13.6950 14.6053 14.9471 15.2564 15.6125 16.4160 16.5917 17.0876 17.2257 18.7010 k = 0.3571 0.0607 0.2626 ( 1322 PWs) bands (ev): -42.2251 -42.2110 -18.6875 -18.6694 -18.5991 -18.5795 -18.4470 -18.4265 10.3692 11.1376 11.4886 11.6028 11.9756 12.0158 12.1554 12.3626 12.4528 12.6467 12.7700 12.8262 14.0888 14.7201 15.0015 15.3203 15.6262 16.1488 16.7596 17.0621 17.1398 17.8424 k = 0.3571 0.0607-0.3283 ( 1318 PWs) bands (ev): -42.2181 -42.2181 -18.6780 -18.6780 -18.5880 -18.5880 -18.4383 -18.4383 10.7439 10.7439 11.5376 11.5376 12.0384 12.0384 12.2450 12.2450 12.5062 12.5062 12.7982 12.7982 14.4587 14.4587 15.2383 15.2383 15.8071 15.8071 17.0738 17.0738 17.2046 17.2046 k = 0.3571 0.1214 0.0000 ( 1332 PWs) bands (ev): -42.2393 -42.1972 -18.7069 -18.6547 -18.6054 -18.5881 -18.4310 -18.4219 9.7358 11.4994 11.5300 11.6614 11.7445 12.0572 12.1073 12.4456 12.4752 12.6710 12.9123 13.0763 13.6493 14.2419 14.9888 15.2139 15.7000 16.0792 17.0394 17.2450 17.4124 18.9360 k = 0.3571 0.1214 0.0657 ( 1325 PWs) bands (ev): -42.2383 -42.1982 -18.7052 -18.6556 -18.6122 -18.5799 -18.4417 -18.4126 9.7769 11.3977 11.5714 11.7205 11.7552 11.9586 12.1392 12.3034 12.6326 12.7722 12.9303 13.0106 13.6145 14.3103 15.0023 15.1694 15.8049 16.0524 17.0429 17.1021 17.4044 19.0445 k = 0.3571 0.1214 0.1313 ( 1322 PWs) bands (ev): -42.2352 -42.2012 -18.7006 -18.6587 -18.6196 -18.5722 -18.4511 -18.4049 9.8982 11.3040 11.5526 11.6702 11.7743 11.8920 12.1584 12.3322 12.6871 12.8187 12.8611 13.2192 13.4901 14.4827 14.9859 15.1993 15.8924 16.1019 16.8017 17.0513 17.3386 19.2749 k = 0.3571 0.1214 0.1970 ( 1323 PWs) bands (ev): -42.2305 -42.2057 -18.6942 -18.6636 -18.6210 -18.5757 -18.4495 -18.4040 10.0930 11.2579 11.3271 11.5436 11.8435 11.9326 12.2927 12.3451 12.5896 12.8131 12.8755 13.2764 13.6328 14.7058 14.9425 15.3474 15.7858 16.3465 16.4707 17.0436 17.2439 18.7810 k = 0.3571 0.1214 0.2626 ( 1318 PWs) bands (ev): -42.2246 -42.2116 -18.6862 -18.6699 -18.6150 -18.5884 -18.4377 -18.4104 10.3511 10.9921 11.2741 11.4309 11.9660 12.0174 12.2736 12.3520 12.5421 12.8379 12.9239 13.0637 14.0606 14.7211 15.0894 15.4685 15.7256 16.1064 16.6899 17.0407 17.1534 17.8688 k = 0.3571 0.1214-0.3283 ( 1324 PWs) bands (ev): -42.2181 -42.2181 -18.6779 -18.6779 -18.6034 -18.6034 -18.4231 -18.4231 10.6578 10.6578 11.3340 11.3340 12.0761 12.0761 12.2286 12.2286 12.7185 12.7185 12.9677 12.9677 14.4492 14.4492 15.3693 15.3693 15.8368 15.8368 17.0441 17.0441 17.2008 17.2008 k = 0.3571 0.1821 0.0000 ( 1321 PWs) bands (ev): -42.2369 -42.1996 -18.7020 -18.6584 -18.5945 -18.5722 -18.4414 -18.4384 9.9508 11.3650 11.5205 11.5800 11.6197 12.0245 12.1704 12.3422 12.4477 12.6251 12.9102 12.9711 13.9523 14.5719 15.1207 15.2176 15.5747 16.3677 16.9404 17.0979 17.1665 18.2072 k = 0.3571 0.1821 0.0657 ( 1325 PWs) bands (ev): -42.2360 -42.2005 -18.7008 -18.6592 -18.6048 -18.5668 -18.4543 -18.4218 9.9736 11.2642 11.4893 11.5753 11.7235 11.9926 12.1161 12.2805 12.6280 12.7229 12.8761 12.9656 13.9476 14.6099 15.1008 15.2061 15.6638 16.3418 16.8693 16.9489 17.2873 18.2697 k = 0.3571 0.1821 0.1313 ( 1321 PWs) bands (ev): -42.2333 -42.2031 -18.6969 -18.6616 -18.6187 -18.5694 -18.4539 -18.4066 10.0444 11.1278 11.4075 11.5128 11.7618 11.9354 12.2298 12.2834 12.7126 12.8279 12.9015 13.1092 13.9071 14.7120 15.0170 15.3158 15.8161 16.2914 16.5913 16.9671 17.2915 18.4123 k = 0.3571 0.1821 0.1970 ( 1325 PWs) bands (ev): -42.2291 -42.2071 -18.6914 -18.6655 -18.6273 -18.5849 -18.4401 -18.3986 10.1678 11.0250 11.2026 11.3989 11.8171 11.9581 12.2731 12.4685 12.5616 12.9005 12.9971 13.4338 13.8367 14.8315 15.0151 15.5103 15.8591 16.2819 16.4061 16.9755 17.2083 18.4989 k = 0.3571 0.1821 0.2626 ( 1325 PWs) bands (ev): -42.2238 -42.2123 -18.6846 -18.6708 -18.6275 -18.6041 -18.4223 -18.3988 10.3461 10.8331 11.1061 11.2655 11.9379 12.0324 12.2241 12.3600 12.7126 12.9395 13.1119 13.4303 14.0666 14.7350 15.2706 15.6783 15.8162 16.0735 16.6235 16.9837 17.1101 17.8671 k = 0.3571 0.1821-0.3283 ( 1324 PWs) bands (ev): -42.2180 -42.2180 -18.6776 -18.6776 -18.6194 -18.6194 -18.4069 -18.4069 10.5747 10.5747 11.1555 11.1555 12.0678 12.0678 12.2008 12.2008 12.8874 12.8874 13.2507 13.2507 14.4479 14.4479 15.5838 15.5838 15.8848 15.8848 16.9585 16.9585 17.1905 17.1905 k = 0.3571 0.2428 0.0000 ( 1332 PWs) bands (ev): -42.2348 -42.2017 -18.6979 -18.6625 -18.5847 -18.5563 -18.4562 -18.4516 10.2127 11.0909 11.4955 11.5448 11.5819 11.9726 12.2487 12.2748 12.4220 12.5974 12.8409 12.9861 14.1970 14.8882 15.2346 15.2382 15.4502 16.6124 16.9021 16.9145 16.9605 17.6149 k = 0.3571 0.2428 0.0657 ( 1327 PWs) bands (ev): -42.2339 -42.2025 -18.6966 -18.6627 -18.5949 -18.5602 -18.4589 -18.4350 10.2103 11.0278 11.4509 11.4778 11.7079 12.0262 12.1144 12.2417 12.5992 12.6961 12.8113 12.9944 14.2253 14.9250 15.1532 15.2952 15.5074 16.5779 16.6912 16.8966 17.1528 17.6274 k = 0.3571 0.2428 0.1313 ( 1327 PWs) bands (ev): -42.2315 -42.2048 -18.6933 -18.6647 -18.6125 -18.5772 -18.4453 -18.4150 10.2172 10.9175 11.3274 11.4120 11.7531 11.9923 12.1730 12.3315 12.6928 12.8433 12.8898 13.0738 14.2856 14.9490 15.0779 15.4386 15.6371 16.3564 16.6232 16.8983 17.2021 17.6903 k = 0.3571 0.2428 0.1970 ( 1326 PWs) bands (ev): -42.2278 -42.2084 -18.6888 -18.6676 -18.6267 -18.5993 -18.4251 -18.4002 10.2614 10.8287 11.1280 11.2913 11.8022 11.9901 12.2199 12.4423 12.7033 12.9380 13.0925 13.3302 14.2888 14.8402 15.2295 15.6748 15.7696 16.1689 16.5788 16.9104 17.1149 17.7401 k = 0.3571 0.2428 0.2626 ( 1324 PWs) bands (ev): -42.2231 -42.2129 -18.6831 -18.6719 -18.6335 -18.6185 -18.4066 -18.3936 10.3626 10.7082 10.9991 11.1481 11.9202 12.0417 12.1984 12.2993 12.8838 12.9940 13.3014 13.5674 14.2520 14.7005 15.5356 15.8297 15.9220 16.0874 16.6270 16.8865 17.0095 17.5603 k = 0.3571 0.2428-0.3283 ( 1330 PWs) bands (ev): -42.2180 -42.2180 -18.6774 -18.6774 -18.6307 -18.6307 -18.3960 -18.3960 10.5224 10.5224 11.0325 11.0325 12.0632 12.0632 12.1620 12.1620 12.9866 12.9866 13.5105 13.5105 14.4434 14.4434 15.8671 15.8671 15.9560 15.9560 16.8663 16.8663 17.0549 17.0549 k = 0.3571-0.3035 0.0000 ( 1334 PWs) bands (ev): -42.2339 -42.2026 -18.6961 -18.6637 -18.5804 -18.5483 -18.4649 -18.4561 10.3856 10.9030 11.4750 11.5570 11.5661 11.9451 12.2580 12.2976 12.3924 12.5873 12.8163 12.9946 14.2999 15.0672 15.2121 15.2660 15.4075 16.6745 16.8036 16.8775 17.1000 17.2325 k = 0.3571-0.3035 0.0657 ( 1332 PWs) bands (ev): -42.2331 -42.2034 -18.6949 -18.6646 -18.5892 -18.5601 -18.4554 -18.4449 10.3611 10.8672 11.4409 11.4499 11.7008 12.0376 12.1174 12.2218 12.5828 12.6927 12.7913 13.0058 14.3413 15.1194 15.2113 15.2376 15.4447 16.5500 16.7078 17.0342 17.1368 17.2008 k = 0.3571-0.3035 0.1313 ( 1334 PWs) bands (ev): -42.2308 -42.2055 -18.6921 -18.6660 -18.6072 -18.5842 -18.4350 -18.4247 10.3204 10.7980 11.3037 11.3770 11.7499 12.0387 12.1176 12.3520 12.7144 12.7926 12.8981 13.0777 14.4564 14.9846 15.3070 15.3225 15.5858 16.2857 16.7863 16.9610 17.1122 17.3024 k = 0.3571-0.3035 0.1970 ( 1322 PWs) bands (ev): -42.2273 -42.2089 -18.6874 -18.6686 -18.6237 -18.6079 -18.4137 -18.4057 10.3164 10.7397 11.1024 11.2521 11.7971 12.0077 12.1970 12.4119 12.8156 12.9142 13.1368 13.2679 14.5940 14.7185 15.4332 15.5709 15.8200 16.1003 16.8504 16.8521 16.9974 17.3479 k = 0.3571-0.3035 0.2626 ( 1326 PWs) bands (ev): -42.2228 -42.2132 -18.6825 -18.6725 -18.6339 -18.6257 -18.3986 -18.3941 10.3778 10.6562 10.9622 11.1056 11.9138 12.0460 12.1966 12.2641 12.9669 12.9926 13.4556 13.4880 14.4805 14.5829 15.7301 15.7929 16.0117 16.1283 16.7722 16.7790 16.9411 17.2016 k = 0.3571-0.3035-0.3283 ( 1316 PWs) bands (ev): -42.2180 -42.2180 -18.6766 -18.6766 -18.6344 -18.6344 -18.3918 -18.3918 10.5056 10.5056 10.9882 10.9882 12.0649 12.0649 12.1425 12.1425 13.0197 13.0197 13.6159 13.6159 14.4373 14.4373 15.9364 15.9364 16.1390 16.1390 16.7942 16.7942 16.9036 16.9036 k = 0.4286 0.0000 0.0000 ( 1336 PWs) bands (ev): -42.2317 -42.1853 -18.7865 -18.7231 -18.6071 -18.5925 -18.4129 -18.3985 10.3624 11.5561 11.5934 11.7737 11.8222 12.0261 12.1834 12.3729 12.5817 12.8866 12.9434 13.1900 13.3975 13.7384 14.7741 15.0212 15.4499 15.6334 17.0994 17.7251 18.0167 19.5717 k = 0.4286 0.0000 0.0657 ( 1326 PWs) bands (ev): -42.2306 -42.1864 -18.7848 -18.7240 -18.6038 -18.5903 -18.4149 -18.4014 10.3879 11.5223 11.5817 11.7851 11.8128 12.0214 12.2638 12.3448 12.6357 12.7313 13.0404 13.1691 13.3114 13.8600 14.8180 14.9587 15.4091 15.8219 17.0984 17.5638 17.9889 19.6059 k = 0.4286 0.0000 0.1313 ( 1323 PWs) bands (ev): -42.2272 -42.1897 -18.7794 -18.7276 -18.5974 -18.5845 -18.4212 -18.4085 10.4648 11.4615 11.5526 11.7711 11.8206 12.0284 12.3095 12.3709 12.4684 12.7693 13.0663 13.1440 13.3175 14.0854 14.8796 14.9245 15.3035 16.2323 17.0883 17.1830 17.9005 19.6665 k = 0.4286 0.0000 0.1970 ( 1316 PWs) bands (ev): -42.2221 -42.1948 -18.7710 -18.7333 -18.5878 -18.5772 -18.4292 -18.4190 10.5955 11.4105 11.5179 11.6355 11.8824 12.0287 12.2763 12.2992 12.4261 12.7607 12.9929 13.1872 13.6449 14.3220 14.8339 14.9382 15.2695 16.6569 16.7422 17.1396 17.7473 19.3992 k = 0.4286 0.0000 0.2626 ( 1323 PWs) bands (ev): -42.2156 -42.2012 -18.7614 -18.7413 -18.5780 -18.5719 -18.4362 -18.4298 10.7823 11.2860 11.4750 11.4858 11.9704 12.0846 12.2104 12.3026 12.3838 12.5149 13.1554 13.2574 14.0177 14.5500 14.7163 14.8005 15.4515 16.1837 17.1172 17.3544 17.5342 18.5532 k = 0.4286 0.0000-0.3283 ( 1328 PWs) bands (ev): -42.2084 -42.2084 -18.7509 -18.7509 -18.5722 -18.5722 -18.4366 -18.4366 11.0230 11.0230 11.4633 11.4633 12.0732 12.0732 12.2514 12.2514 12.3729 12.3729 13.2566 13.2566 14.3851 14.3851 14.7274 14.7274 15.7590 15.7590 17.3060 17.3060 17.8926 17.8926 k = 0.4286 0.0607 0.0000 ( 1335 PWs) bands (ev): -42.2311 -42.1859 -18.7852 -18.7237 -18.6038 -18.5895 -18.4156 -18.4027 10.3826 11.5514 11.5538 11.7299 11.7625 12.0168 12.2507 12.3946 12.5640 12.6796 13.2027 13.2230 13.2799 13.8691 14.8182 14.9453 15.6066 15.6535 17.0887 17.6487 17.9569 19.5363 k = 0.4286 0.0607 0.0657 ( 1328 PWs) bands (ev): -42.2300 -42.1870 -18.7836 -18.7249 -18.6048 -18.5840 -18.4209 -18.4011 10.4010 11.4486 11.6063 11.7549 11.7696 12.0240 12.2180 12.3004 12.6583 12.8062 13.0451 13.2170 13.3162 13.9461 14.8582 14.8924 15.6080 15.7861 17.0875 17.4692 17.9705 19.5669 k = 0.4286 0.0607 0.1313 ( 1325 PWs) bands (ev): -42.2267 -42.1902 -18.7784 -18.7283 -18.6041 -18.5752 -18.4309 -18.4019 10.4592 11.3603 11.5819 11.7699 11.7992 11.9596 12.1007 12.3641 12.7171 12.8515 13.1052 13.1885 13.3095 14.1340 14.7986 14.9911 15.4858 16.1850 17.0780 17.0961 17.9217 19.6183 k = 0.4286 0.0607 0.1970 ( 1316 PWs) bands (ev): -42.2217 -42.1952 -18.7702 -18.7338 -18.5986 -18.5689 -18.4379 -18.4077 10.5644 11.3167 11.4796 11.6006 11.8655 11.9128 12.1835 12.3736 12.5692 12.8910 13.0723 13.2555 13.6392 14.3569 14.7414 15.0934 15.3653 16.6124 16.6911 17.1147 17.7849 19.3479 k = 0.4286 0.0607 0.2626 ( 1314 PWs) bands (ev): -42.2154 -42.2014 -18.7608 -18.7415 -18.5889 -18.5701 -18.4377 -18.4178 10.7251 11.2153 11.3339 11.4589 11.9638 12.0225 12.1984 12.3155 12.4789 12.6854 13.2475 13.3390 14.0367 14.5846 14.6620 14.9627 15.4900 16.1705 17.1008 17.2982 17.5702 18.4900 k = 0.4286 0.0607-0.3283 ( 1322 PWs) bands (ev): -42.2084 -42.2084 -18.7508 -18.7508 -18.5784 -18.5784 -18.4298 -18.4298 10.9460 10.9460 11.3788 11.3788 12.0820 12.0820 12.1861 12.1861 12.5384 12.5384 13.3467 13.3467 14.4051 14.4051 14.7960 14.7960 15.7731 15.7731 17.3160 17.3160 17.8291 17.8291 k = 0.4286 0.1214 0.0000 ( 1322 PWs) bands (ev): -42.2294 -42.1876 -18.7818 -18.7262 -18.5959 -18.5782 -18.4229 -18.4133 10.4409 11.4567 11.5401 11.6124 11.6519 11.9871 12.3930 12.4394 12.4538 12.5858 13.0797 13.3325 13.5088 14.1000 14.8611 14.9418 15.5279 16.0819 17.0570 17.4482 17.7756 19.3687 k = 0.4286 0.1214 0.0657 ( 1332 PWs) bands (ev): -42.2284 -42.1886 -18.7803 -18.7276 -18.6027 -18.5708 -18.4337 -18.4048 10.4398 11.3448 11.5344 11.6228 11.7513 12.0298 12.1060 12.3251 12.7398 12.8048 12.9631 13.3246 13.5405 14.1373 14.8100 14.9889 15.6809 16.0299 17.0496 17.2523 17.8694 19.3826 k = 0.4286 0.1214 0.1313 ( 1327 PWs) bands (ev): -42.2254 -42.1916 -18.7755 -18.7304 -18.6095 -18.5634 -18.4427 -18.3971 10.4489 11.2166 11.4974 11.6172 11.7752 11.8531 12.1749 12.2980 12.7516 13.0148 13.1703 13.3420 13.5016 14.2651 14.7392 15.1202 15.8636 16.0603 16.8845 17.0620 17.9201 19.4063 k = 0.4286 0.1214 0.1970 ( 1324 PWs) bands (ev): -42.2207 -42.1961 -18.7682 -18.7355 -18.6105 -18.5662 -18.4411 -18.3959 10.4940 11.1490 11.3169 11.4518 11.8019 11.8705 12.2848 12.3671 12.5466 13.1981 13.3020 13.4799 13.6591 14.4644 14.7068 15.2816 15.6495 16.4993 16.5396 17.0651 17.8434 19.2032 k = 0.4286 0.1214 0.2626 ( 1319 PWs) bands (ev): -42.2148 -42.2019 -18.7594 -18.7423 -18.6044 -18.5785 -18.4293 -18.4023 10.5984 11.0202 11.1563 11.3205 11.9302 11.9575 12.2067 12.3108 12.6057 13.0346 13.4736 13.5539 14.1078 14.6618 14.7322 15.2393 15.5988 16.1374 17.0218 17.1717 17.6402 18.3157 k = 0.4286 0.1214-0.3283 ( 1322 PWs) bands (ev): -42.2084 -42.2084 -18.7504 -18.7504 -18.5931 -18.5931 -18.4148 -18.4148 10.7746 10.7746 11.2156 11.2156 12.0579 12.0579 12.1325 12.1325 12.8205 12.8205 13.5661 13.5661 14.4889 14.4889 14.9864 14.9864 15.8145 15.8145 17.3315 17.3315 17.6482 17.6482 k = 0.4286 0.1821 0.0000 ( 1327 PWs) bands (ev): -42.2271 -42.1899 -18.7769 -18.7304 -18.5853 -18.5626 -18.4338 -18.4301 10.5309 11.3330 11.4477 11.5276 11.5748 11.9387 12.3416 12.4410 12.5592 12.5820 12.9350 13.4410 13.8062 14.3459 14.8209 15.1116 15.4100 16.5915 17.0177 17.1903 17.4890 18.9343 k = 0.4286 0.1821 0.0657 ( 1329 PWs) bands (ev): -42.2262 -42.1908 -18.7754 -18.7312 -18.5952 -18.5574 -18.4459 -18.4140 10.5014 11.2370 11.4225 11.4444 11.7548 12.0312 12.0672 12.3219 12.7173 12.8682 12.8876 13.4465 13.8688 14.3686 14.7899 15.1564 15.5181 16.5342 16.9405 17.0631 17.6471 18.8989 k = 0.4286 0.1821 0.1313 ( 1329 PWs) bands (ev): -42.2235 -42.1934 -18.7714 -18.7336 -18.6085 -18.5601 -18.4455 -18.3991 10.4465 11.0845 11.3366 11.4036 11.7825 11.8967 12.2026 12.2748 12.6871 13.0691 13.2161 13.4938 13.9633 14.4559 14.7467 15.2881 15.7930 16.3761 16.6644 17.0289 17.8077 18.8044 k = 0.4286 0.1821 0.1970 ( 1328 PWs) bands (ev): -42.2193 -42.1975 -18.7650 -18.7377 -18.6165 -18.5752 -18.4320 -18.3908 10.4238 10.9819 11.1244 11.3006 11.7728 11.8928 12.2021 12.4440 12.5919 13.2671 13.5284 13.6572 14.0412 14.6488 14.7643 15.4761 15.9322 16.3573 16.4006 17.0116 17.8248 18.6850 k = 0.4286 0.1821 0.2626 ( 1322 PWs) bands (ev): -42.2141 -42.2026 -18.7575 -18.7432 -18.6167 -18.5934 -18.4139 -18.3906 10.4714 10.8113 11.0135 11.1713 11.8826 11.9484 12.1454 12.2642 12.8365 13.2487 13.6994 13.8069 14.3104 14.8154 14.9538 15.5482 15.7539 16.1142 16.8213 17.0631 17.6483 18.0863 k = 0.4286 0.1821-0.3283 ( 1320 PWs) bands (ev): -42.2083 -42.2083 -18.7501 -18.7501 -18.6086 -18.6086 -18.3985 -18.3985 10.6035 10.6035 11.0629 11.0629 12.0200 12.0200 12.0846 12.0846 13.0780 13.0780 13.7905 13.7905 14.6814 14.6814 15.2697 15.2697 15.8883 15.8883 17.2864 17.2864 17.4029 17.4029 k = 0.4286 0.2428 0.0000 ( 1338 PWs) bands (ev): -42.2250 -42.1920 -18.7725 -18.7345 -18.5757 -18.5467 -18.4474 -18.4439 10.6354 11.1880 11.3443 11.5193 11.5204 11.8905 12.2846 12.4457 12.5422 12.7140 12.8579 13.5225 14.0463 14.5482 14.8129 15.2491 15.3103 16.8893 16.9626 17.1621 17.2484 18.4160 k = 0.4286 0.2428 0.0657 ( 1333 PWs) bands (ev): -42.2241 -42.1928 -18.7712 -18.7348 -18.5852 -18.5508 -18.4504 -18.4271 10.5731 11.1192 11.3264 11.3471 11.7488 12.0253 12.0593 12.3073 12.6510 12.8176 13.0073 13.5378 14.1501 14.5842 14.8187 15.2624 15.3742 16.7224 16.9254 17.1694 17.3658 18.3545 k = 0.4286 0.2428 0.1313 ( 1332 PWs) bands (ev): -42.2218 -42.1951 -18.7674 -18.7366 -18.6023 -18.5675 -18.4373 -18.4071 10.4561 10.9768 11.2080 11.2886 11.7850 11.9553 12.1165 12.3060 12.7069 12.9486 13.3647 13.6006 14.3881 14.6920 14.8006 15.3788 15.5500 16.4520 16.8701 17.0504 17.5660 18.1776 k = 0.4286 0.2428 0.1970 ( 1324 PWs) bands (ev): -42.2181 -42.1987 -18.7620 -18.7397 -18.6159 -18.5890 -18.4168 -18.3923 10.3784 10.8492 11.0138 11.1906 11.7597 11.9230 12.1289 12.3630 12.8148 13.1786 13.6865 13.7292 14.5659 14.8587 14.9045 15.6263 15.7671 16.2443 16.6724 16.9887 17.6560 17.9371 k = 0.4286 0.2428 0.2626 ( 1318 PWs) bands (ev): -42.2134 -42.2033 -18.7555 -18.7442 -18.6221 -18.6077 -18.3986 -18.3855 10.3847 10.6685 10.9208 11.0632 11.8554 11.9445 12.0996 12.2061 13.0591 13.2955 13.8239 13.9342 14.6443 15.0637 15.2595 15.7140 15.9067 16.1604 16.6648 16.9616 17.4575 17.7029 k = 0.4286 0.2428-0.3283 ( 1326 PWs) bands (ev): -42.2083 -42.2083 -18.7497 -18.7497 -18.6195 -18.6195 -18.3880 -18.3880 10.4864 10.4864 10.9590 10.9590 11.9957 11.9957 12.0426 12.0426 13.2444 13.2444 13.9206 13.9206 14.9314 14.9314 15.6002 15.6002 16.0046 16.0046 17.0537 17.0537 17.1997 17.1997 k = 0.4286-0.3035 0.0000 ( 1350 PWs) bands (ev): -42.2241 -42.1929 -18.7707 -18.7364 -18.5717 -18.5390 -18.4563 -18.4485 10.6947 11.1076 11.3131 11.5008 11.5167 11.8703 12.2683 12.4452 12.5361 12.7551 12.8447 13.5527 14.1460 14.6288 14.8157 15.2122 15.3584 16.8667 16.9288 17.0054 17.5984 18.0489 k = 0.4286-0.3035 0.0657 ( 1338 PWs) bands (ev): -42.2233 -42.1937 -18.7691 -18.7365 -18.5798 -18.5505 -18.4467 -18.4375 10.6121 11.0563 11.2966 11.3160 11.7452 12.0212 12.0582 12.3002 12.6293 12.7982 13.0569 13.5714 14.2677 14.6769 14.8695 15.1669 15.4129 16.6453 16.9444 17.2017 17.5243 17.9904 k = 0.4286-0.3035 0.1313 ( 1334 PWs) bands (ev): -42.2210 -42.1958 -18.7656 -18.7382 -18.5972 -18.5742 -18.4267 -18.4165 10.4639 10.9304 11.1686 11.2478 11.7858 12.0081 12.0522 12.3035 12.7903 12.8414 13.4190 13.6389 14.5595 14.8037 15.0447 15.0778 15.5667 16.3840 16.9792 17.2755 17.4130 17.8214 k = 0.4286-0.3035 0.1970 ( 1318 PWs) bands (ev): -42.2175 -42.1992 -18.7606 -18.7406 -18.6126 -18.5972 -18.4058 -18.3974 10.3636 10.7985 10.9803 11.1500 11.7556 11.9411 12.0954 12.3321 12.9939 13.0412 13.7472 13.7476 14.7990 14.9502 15.2255 15.2854 15.8008 16.1917 16.9735 16.9959 17.4621 17.5706 k = 0.4286-0.3035 0.2626 ( 1318 PWs) bands (ev): -42.2131 -42.2035 -18.7549 -18.7443 -18.6224 -18.6143 -18.3910 -18.3861 10.3546 10.6185 10.8892 11.0239 11.8461 11.9446 12.0827 12.1819 13.2156 13.2277 13.8581 13.9671 14.7941 15.3093 15.4403 15.5634 16.0632 16.1580 16.7271 16.9322 17.2765 17.3390 k = 0.4286-0.3035-0.3283 ( 1328 PWs) bands (ev): -42.2083 -42.2083 -18.7495 -18.7495 -18.6233 -18.6233 -18.3843 -18.3843 10.4453 10.4453 10.9225 10.9225 11.9888 11.9888 12.0248 12.0248 13.3006 13.3006 13.9589 13.9589 15.0453 15.0453 15.7932 15.7932 16.0973 16.0973 16.9091 16.9091 17.0325 17.0325 k =-0.5000 0.0000 0.0000 ( 1330 PWs) bands (ev): -42.2282 -42.1819 -18.8135 -18.7476 -18.6034 -18.5891 -18.4102 -18.3957 10.8280 11.4484 11.5811 11.7359 11.8471 12.0030 12.2064 12.3250 12.5673 12.8381 12.9186 13.3960 13.4756 13.6088 14.7408 14.8315 15.3627 15.5733 17.0913 17.7364 18.2871 19.5036 k =-0.5000 0.0000 0.0657 ( 1322 PWs) bands (ev): -42.2270 -42.1830 -18.8115 -18.7488 -18.6005 -18.5868 -18.4121 -18.3985 10.8253 11.4371 11.5322 11.7500 11.8143 12.0380 12.2763 12.3083 12.6479 12.6978 13.0063 13.3102 13.4528 13.7128 14.7711 14.8029 15.3140 15.7745 17.0901 17.5768 18.2539 19.5202 k =-0.5000 0.0000 0.1313 ( 1322 PWs) bands (ev): -42.2237 -42.1863 -18.8061 -18.7528 -18.5937 -18.5811 -18.4185 -18.4058 10.8293 11.4114 11.4458 11.7437 11.7933 12.0776 12.2892 12.3795 12.4613 12.8686 13.0160 13.3121 13.4490 13.8974 14.6731 14.9573 15.1720 16.2417 17.0896 17.1859 18.1448 19.5304 k =-0.5000 0.0000 0.1970 ( 1324 PWs) bands (ev): -42.2185 -42.1914 -18.7974 -18.7593 -18.5843 -18.5740 -18.4264 -18.4163 10.8672 11.3805 11.3838 11.5964 11.8685 12.0666 12.2895 12.3618 12.3733 12.7608 13.1754 13.5543 13.6150 14.0678 14.5773 14.9503 15.1571 16.6904 16.8521 17.1176 17.9436 19.5156 k =-0.5000 0.0000 0.2626 ( 1320 PWs) bands (ev): -42.2121 -42.1978 -18.7872 -18.7672 -18.5746 -18.5683 -18.4326 -18.4268 10.9641 11.3492 11.3602 11.3604 11.9768 12.1061 12.2604 12.2879 12.3697 12.5232 13.4856 13.6897 13.9625 14.2105 14.4784 14.6693 15.4047 16.1887 17.2003 17.5658 17.6612 19.2545 k =-0.5000 0.0000-0.3283 ( 1328 PWs) bands (ev): -42.2049 -42.2049 -18.7769 -18.7769 -18.5687 -18.5687 -18.4335 -18.4335 11.1320 11.1320 11.3458 11.3458 12.1135 12.1135 12.2155 12.2155 12.4002 12.4002 13.6853 13.6853 14.2663 14.2663 14.4131 14.4131 15.7445 15.7445 17.3813 17.3813 18.3678 18.3678 k =-0.5000 0.0607 0.0000 ( 1334 PWs) bands (ev): -42.2275 -42.1825 -18.8122 -18.7487 -18.6008 -18.5856 -18.4130 -18.3998 10.8222 11.4210 11.5729 11.6962 11.7569 11.9908 12.2948 12.3691 12.5620 12.6374 13.1624 13.2676 13.5376 13.7172 14.7606 14.7885 15.5471 15.5792 17.0824 17.6603 18.2036 19.4900 k =-0.5000 0.0607 0.0657 ( 1320 PWs) bands (ev): -42.2264 -42.1836 -18.8103 -18.7497 -18.6011 -18.5803 -18.4180 -18.3983 10.8087 11.3663 11.5693 11.7221 11.7594 12.0256 12.2033 12.3016 12.6900 12.7914 13.0108 13.3109 13.5202 13.7744 14.7036 14.8514 15.5267 15.7372 17.0810 17.4897 18.2167 19.4938 k =-0.5000 0.0607 0.1313 ( 1320 PWs) bands (ev): -42.2232 -42.1868 -18.8047 -18.7534 -18.6002 -18.5715 -18.4282 -18.3993 10.7877 11.2890 11.5215 11.7549 11.7728 11.9461 12.1176 12.3509 12.7383 12.9649 13.0591 13.2921 13.5307 13.9271 14.6077 15.0047 15.3738 16.1893 17.0784 17.1084 18.1667 19.4844 k =-0.5000 0.0607 0.1970 ( 1322 PWs) bands (ev): -42.2182 -42.1917 -18.7966 -18.7598 -18.5948 -18.5659 -18.4348 -18.4050 10.7980 11.2476 11.4414 11.5491 11.8499 11.9030 12.2237 12.3419 12.5927 12.8886 13.2988 13.6087 13.6555 14.0825 14.5149 15.1329 15.2023 16.6457 16.7877 17.1028 17.9921 19.4519 k =-0.5000 0.0607 0.2626 ( 1318 PWs) bands (ev): -42.2119 -42.1980 -18.7867 -18.7676 -18.5857 -18.5667 -18.4346 -18.4146 10.8726 11.2503 11.2615 11.3587 11.9598 12.0092 12.2378 12.2768 12.4987 12.7009 13.6239 13.8140 13.9867 14.2205 14.4258 14.8253 15.4385 16.1766 17.1892 17.4899 17.6988 19.1371 k =-0.5000 0.0607-0.3283 ( 1328 PWs) bands (ev): -42.2049 -42.2049 -18.7768 -18.7768 -18.5750 -18.5750 -18.4269 -18.4269 11.0275 11.0275 11.2909 11.2909 12.0959 12.0959 12.1596 12.1596 12.5636 12.5636 13.8256 13.8256 14.2512 14.2512 14.4987 14.4987 15.7577 15.7577 17.3892 17.3892 18.2758 18.2758 k =-0.5000 0.1214 0.0000 ( 1324 PWs) bands (ev): -42.2258 -42.1842 -18.8088 -18.7518 -18.5925 -18.5748 -18.4202 -18.4101 10.8086 11.3616 11.5523 11.5690 11.6147 11.9553 12.4338 12.4613 12.5086 12.5488 13.0812 13.4633 13.6957 13.8784 14.6575 14.9225 15.4710 16.0664 17.0576 17.4613 17.9610 19.4598 k =-0.5000 0.1214 0.0657 ( 1334 PWs) bands (ev): -42.2248 -42.1852 -18.8072 -18.7529 -18.5993 -18.5674 -18.4310 -18.4018 10.7684 11.2784 11.5130 11.5809 11.7255 12.0081 12.1203 12.3268 12.7957 12.8392 12.9528 13.5170 13.6925 13.8977 14.6129 14.9835 15.6262 16.0062 17.0477 17.2815 18.0625 19.4293 k =-0.5000 0.1214 0.1313 ( 1328 PWs) bands (ev): -42.2218 -42.1881 -18.8019 -18.7558 -18.6058 -18.5605 -18.4396 -18.3942 10.6920 11.1645 11.4702 11.5777 11.7892 11.7987 12.1962 12.2789 12.7324 13.1870 13.2121 13.4725 13.7412 13.9960 14.5288 15.1365 15.8078 16.0475 16.9007 17.0729 18.1595 19.3473 k =-0.5000 0.1214 0.1970 ( 1320 PWs) bands (ev): -42.2172 -42.1927 -18.7942 -18.7609 -18.6067 -18.5630 -18.4380 -18.3930 10.6498 11.1035 11.3266 11.3785 11.7842 11.8446 12.2661 12.3914 12.5280 13.2674 13.6145 13.6642 13.9160 14.1224 14.4468 15.3259 15.5254 16.5285 16.6037 17.0701 18.0945 19.2342 k =-0.5000 0.1214 0.2626 ( 1312 PWs) bands (ev): -42.2113 -42.1985 -18.7852 -18.7678 -18.6006 -18.5746 -18.4264 -18.3990 10.6839 11.0330 11.1054 11.2624 11.9147 11.9338 12.1820 12.2939 12.6327 13.0697 13.9847 14.0627 14.1350 14.2606 14.4026 15.1488 15.5317 16.1431 17.1555 17.2712 17.7934 18.8055 k =-0.5000 0.1214-0.3283 ( 1324 PWs) bands (ev): -42.2049 -42.2049 -18.7764 -18.7764 -18.5897 -18.5897 -18.4115 -18.4115 10.8117 10.8117 11.1631 11.1631 12.0561 12.0561 12.0916 12.0916 12.8532 12.8532 14.1922 14.1922 14.2376 14.2376 14.7197 14.7197 15.7943 15.7943 17.4024 17.4024 18.0129 18.0129 k =-0.5000 0.1821 0.0000 ( 1334 PWs) bands (ev): -42.2235 -42.1865 -18.8041 -18.7558 -18.5819 -18.5590 -18.4313 -18.4275 10.7974 11.3029 11.3745 11.5274 11.5357 11.9048 12.3493 12.4697 12.5333 12.7726 12.9357 13.7566 13.8831 14.0415 14.5600 15.1072 15.3558 16.6909 17.0156 17.2010 17.6100 19.4314 k =-0.5000 0.1821 0.0657 ( 1338 PWs) bands (ev): -42.2226 -42.1874 -18.8026 -18.7568 -18.5918 -18.5543 -18.4429 -18.4113 10.7256 11.2215 11.3676 11.3992 11.7455 12.0030 12.0874 12.3242 12.7197 12.8767 13.0747 13.8418 13.9025 14.0355 14.5441 15.1665 15.4541 16.6199 16.9445 17.0861 17.7659 19.3638 k =-0.5000 0.1821 0.1313 ( 1338 PWs) bands (ev): -42.2200 -42.1900 -18.7980 -18.7593 -18.6050 -18.5570 -18.4428 -18.3964 10.5933 11.0777 11.3000 11.3467 11.7980 11.8623 12.1886 12.2780 12.6657 13.0923 13.5294 13.9418 14.0056 14.0743 14.4907 15.3159 15.7509 16.4226 16.6751 17.0456 17.9852 19.1570 k =-0.5000 0.1821 0.1970 ( 1324 PWs) bands (ev): -42.2158 -42.1940 -18.7912 -18.7629 -18.6125 -18.5714 -18.4289 -18.3880 10.5040 10.9899 11.0737 11.2561 11.7562 11.8670 12.1757 12.4166 12.6172 13.3262 14.0111 14.0181 14.2207 14.2466 14.4130 15.5020 15.9416 16.3803 16.3893 17.0306 18.1320 18.7745 k =-0.5000 0.1821 0.2626 ( 1316 PWs) bands (ev): -42.2106 -42.1992 -18.7831 -18.7683 -18.6128 -18.5899 -18.4106 -18.3877 10.5034 10.8070 10.9753 11.1334 11.8622 11.9169 12.1163 12.2308 12.8715 13.3045 14.1404 14.3124 14.4582 14.5486 14.5617 15.5492 15.6748 16.0970 16.9513 17.0897 17.9057 18.3254 k =-0.5000 0.1821-0.3283 ( 1304 PWs) bands (ev): -42.2049 -42.2049 -18.7753 -18.7753 -18.6044 -18.6044 -18.3954 -18.3954 10.6063 10.6063 11.0288 11.0288 12.0140 12.0140 12.0317 12.0317 13.1193 13.1193 14.2332 14.2332 14.6784 14.6784 15.0476 15.0476 15.8506 15.8506 17.3800 17.3800 17.6250 17.6250 k =-0.5000 0.2428 0.0000 ( 1336 PWs) bands (ev): -42.2214 -42.1886 -18.7991 -18.7600 -18.5723 -18.5429 -18.4441 -18.4412 10.7973 11.2258 11.2624 11.4818 11.5078 11.8605 12.2919 12.4807 12.5215 12.8516 13.0058 13.9931 14.0265 14.1956 14.4562 15.2341 15.2867 16.9663 16.9909 17.2697 17.3801 19.1675 k =-0.5000 0.2428 0.0657 ( 1344 PWs) bands (ev): -42.2206 -42.1894 -18.7978 -18.7608 -18.5821 -18.5473 -18.4476 -18.4247 10.6982 11.2049 11.2091 11.2992 11.7519 12.0049 12.0635 12.3137 12.6625 12.8254 13.3019 14.0698 14.0704 14.2170 14.4995 15.2533 15.3396 16.7596 17.0281 17.2948 17.4262 19.0783 k =-0.5000 0.2428 0.1313 ( 1340 PWs) bands (ev): -42.2183 -42.1917 -18.7938 -18.7626 -18.5987 -18.5642 -18.4346 -18.4044 10.5249 11.0346 11.1208 11.2436 11.8027 11.9239 12.1012 12.2926 12.7093 12.9684 13.8117 14.1286 14.2336 14.3111 14.5889 15.4091 15.4863 16.4922 17.0340 17.0506 17.6406 18.8052 k =-0.5000 0.2428 0.1970 ( 1324 PWs) bands (ev): -42.2146 -42.1953 -18.7878 -18.7656 -18.6120 -18.5854 -18.4135 -18.3896 10.4044 10.9041 10.9228 11.1544 11.7442 11.8973 12.0958 12.3332 12.8448 13.2153 14.1431 14.3691 14.3884 14.5513 14.6602 15.6884 15.7804 16.2473 16.7058 17.0166 17.8022 18.3623 k =-0.5000 0.2428 0.2626 ( 1316 PWs) bands (ev): -42.2100 -42.1998 -18.7813 -18.7694 -18.6181 -18.6038 -18.3958 -18.3828 10.3815 10.6541 10.8907 11.0336 11.8319 11.9098 12.0632 12.1735 13.0967 13.3519 14.1710 14.3260 14.8716 14.9444 14.9510 15.8640 15.8695 16.0536 16.6828 17.0056 17.7413 17.8075 k =-0.5000 0.2428-0.3283 ( 1312 PWs) bands (ev): -42.2049 -42.2049 -18.7749 -18.7749 -18.6151 -18.6151 -18.3850 -18.3850 10.4677 10.4677 10.9333 10.9333 11.9828 11.9828 11.9892 11.9892 13.2939 13.2939 14.2329 14.2329 15.1371 15.1371 15.4146 15.4146 15.9379 15.9379 17.2094 17.2094 17.2396 17.2396 k =-0.5000-0.3035 0.0000 ( 1340 PWs) bands (ev): -42.2206 -42.1895 -18.7967 -18.7619 -18.5682 -18.5353 -18.4528 -18.4453 10.8013 11.1680 11.2481 11.4630 11.5004 11.8429 12.2747 12.4820 12.5171 12.8252 13.1036 14.0781 14.0908 14.3176 14.3528 15.1758 15.3663 16.8664 17.0265 17.0805 17.8683 18.6542 k =-0.5000-0.3035 0.0657 ( 1344 PWs) bands (ev): -42.2198 -42.1902 -18.7952 -18.7628 -18.5765 -18.5472 -18.4436 -18.4348 10.6902 11.1505 11.2239 11.2397 11.7525 12.0088 12.0504 12.3090 12.6460 12.8057 13.3998 14.1290 14.1338 14.3285 14.5015 15.1390 15.4167 16.6754 17.0354 17.2511 17.7658 18.5782 k =-0.5000-0.3035 0.1313 ( 1340 PWs) bands (ev): -42.2175 -42.1924 -18.7921 -18.7641 -18.5934 -18.5707 -18.4238 -18.4137 10.5011 11.0242 11.0588 11.2028 11.8043 11.9644 12.0498 12.2823 12.8177 12.8462 13.9288 14.1529 14.3278 14.3603 14.9331 15.0541 15.5619 16.4203 17.0555 17.4310 17.4719 18.3511 k =-0.5000-0.3035 0.1970 ( 1324 PWs) bands (ev): -42.2141 -42.1958 -18.7868 -18.7668 -18.6087 -18.5934 -18.4032 -18.3947 10.3695 10.8453 10.9018 11.1157 11.7403 11.9158 12.0588 12.3026 13.0458 13.0520 14.1612 14.3858 14.5069 14.6904 15.0172 15.4781 15.7825 16.1885 17.0394 17.0581 17.5009 17.9841 k =-0.5000-0.3035 0.2626 ( 1320 PWs) bands (ev): -42.2097 -42.2001 -18.7808 -18.7701 -18.6183 -18.6105 -18.3882 -18.3834 10.3390 10.6008 10.8619 10.9966 11.8217 11.9088 12.0422 12.1519 13.2443 13.2901 14.1787 14.3298 15.0274 15.1461 15.2053 15.8693 16.0053 16.0217 16.7006 16.9951 17.3884 17.5105 k =-0.5000-0.3035-0.3283 ( 1320 PWs) bands (ev): -42.2049 -42.2049 -18.7749 -18.7749 -18.6192 -18.6192 -18.3813 -18.3813 10.4193 10.4193 10.8994 10.8994 11.9714 11.9714 11.9738 11.9738 13.3535 13.3535 14.2332 14.2332 15.3318 15.3318 15.6117 15.6117 16.0238 16.0238 16.9945 16.9945 17.0914 17.0914 the Fermi energy is 14.6893 ev ! total energy = -405.20102427 Ry Harris-Foulkes estimate = -405.20102427 Ry estimated scf accuracy < 2.9E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -81.63022307 Ry hartree contribution = 77.58871407 Ry xc contribution = -89.30386445 Ry ewald contribution = -311.85255908 Ry smearing contrib. (-TS) = -0.00309174 Ry convergence has been achieved in 31 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00003269 0.00000000 atom 2 type 2 force = 0.00000000 0.00005461 0.00000000 atom 3 type 1 force = 0.00000000 0.00003269 0.00000000 atom 4 type 2 force = 0.00000000 -0.00005461 0.00000000 Total force = 0.000090 Total SCF correction = 0.000002 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.21 0.00000150 0.00000000 0.00000000 0.22 0.00 0.00 0.00000000 -0.00000532 0.00000000 0.00 -0.78 0.00 0.00000000 0.00000000 -0.00000055 0.00 0.00 -0.08 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 0.10E-03, force < 0.20E-03) End of BFGS Geometry Optimization Final energy = -405.2010242714 Ry Begin final coordinates ATOMIC_POSITIONS (crystal) Ti 0.000000000 0.030610371 0.000000000 Ni 0.500000000 -0.063237874 0.500000000 Ti 0.000000000 0.469389629 0.500000000 Ni 0.500000000 0.563237874 0.000000000 End final coordinates Writing output data file pwscf.save init_run : 20.61s CPU 20.84s WALL ( 1 calls) electrons : 1890.80s CPU 1952.93s WALL ( 1 calls) forces : 7.98s CPU 8.11s WALL ( 1 calls) stress : 20.57s CPU 20.76s WALL ( 1 calls) Called by init_run: wfcinit : 18.03s CPU 18.21s WALL ( 1 calls) potinit : 0.33s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 1598.80s CPU 1655.29s WALL ( 31 calls) sum_band : 267.27s CPU 271.02s WALL ( 31 calls) v_of_rho : 2.96s CPU 3.02s WALL ( 32 calls) newd : 21.60s CPU 21.91s WALL ( 32 calls) mix_rho : 0.44s CPU 0.45s WALL ( 31 calls) Called by c_bands: init_us_2 : 27.65s CPU 27.73s WALL ( 18720 calls) cegterg : 1486.80s CPU 1490.32s WALL ( 8928 calls) Called by *egterg: h_psi : 1010.54s CPU 1013.23s WALL ( 30893 calls) s_psi : 87.94s CPU 88.07s WALL ( 30893 calls) g_psi : 12.19s CPU 12.20s WALL ( 21677 calls) cdiaghg : 105.49s CPU 105.63s WALL ( 30605 calls) Called by h_psi: add_vuspsi : 90.47s CPU 90.60s WALL ( 30893 calls) General routines calbec : 133.02s CPU 133.37s WALL ( 40397 calls) cft3 : 1.88s CPU 1.89s WALL ( 533 calls) cft3s : 756.35s CPU 758.63s WALL ( 1581877 calls) interpolate : 0.33s CPU 0.33s WALL ( 63 calls) davcio : 0.42s CPU 56.23s WALL ( 27648 calls) PWSCF : 32m20.69s CPU time, 33m24.15s WALL time This run was terminated on: 20:28:52 1Aug2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=