Program PWSCF v.4.2.1 starts on 5Oct2010 at 10:51:14 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 Parallel version (MPI), running on 4 processors K-points division: npool = 4 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... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used warning: symmetry operation # 2 not allowed. fractional translation: -0.5000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 3 not allowed. fractional translation: -0.5000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 5 not allowed. fractional translation: 0.0000000 0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 6 not allowed. fractional translation: 0.0000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 7 not allowed. fractional translation: 0.0000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 8 not allowed. fractional translation: 0.0000000 0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 10 not allowed. fractional translation: -0.5000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 11 not allowed. fractional translation: -0.5000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 13 not allowed. fractional translation: 0.0000000 0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 14 not allowed. fractional translation: 0.0000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 15 not allowed. fractional translation: 0.0000000 0.0000000 -0.5000000 in crystal coordinates warning: symmetry operation # 16 not allowed. fractional translation: 0.0000000 0.5000000 0.0000000 in crystal coordinates Planes per process (thick) : nr3 = 45 npp = 45 ncplane = 2025 Planes per process (smooth): nr3s= 25 npps= 25 ncplanes= 625 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 45 1481 30731 25 497 5961 193 1459 bravais-lattice index = 0 lattice parameter (a_0) = 7.2905 a.u. unit-cell volume = 274.0064 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 29.3991 Ry charge density cutoff = 352.7890 Ry convergence threshold = 3.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW GGX GGC (1422) EXX-fraction = 0.00 celldm(1)= 7.290520 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) = ( -0.500000 0.500000 0.707107 ) a(2) = ( 0.500000 -0.500000 0.707107 ) a(3) = ( 0.500000 0.500000 -0.707107 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 0.000000 1.000000 0.707107 ) b(2) = ( 1.000000 0.000000 0.707107 ) b(3) = ( 1.000000 1.000000 0.000000 ) PseudoPot. # 1 for Si read from file Si.pw91-n-van.UPF Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 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 = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 4 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 -0.2500000 0.1767768 ) 2 Si tau( 2) = ( 0.0000000 0.2500000 -0.1767768 ) number of k points= 476 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 474.9767 ( 30731 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 158.3257 ( 5961 G-vectors) smooth grid: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 754, 8) NL pseudopotentials 0.41 Mb ( 754, 36) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.23 Mb ( 30731) G-vector shells 0.01 Mb ( 1855) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 8, 8) Each matrix 0.00 Mb ( 36, 8) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 7.99866, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 3.85 secs Self-consistent Calculation iteration # 1 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 6.77E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.76 secs total energy = -19.25116785 Ry Harris-Foulkes estimate = -19.26375110 Ry estimated scf accuracy < 0.05500478 Ry iteration # 2 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 6.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.38 secs total energy = -19.25349124 Ry Harris-Foulkes estimate = -19.25356331 Ry estimated scf accuracy < 0.00220140 Ry iteration # 3 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 2.75E-05, avg # of iterations = 3.6 total cpu time spent up to now is 39.56 secs total energy = -19.25366063 Ry Harris-Foulkes estimate = -19.25365619 Ry estimated scf accuracy < 0.00004629 Ry iteration # 4 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 5.79E-07, avg # of iterations = 4.7 total cpu time spent up to now is 51.88 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -5.8463 6.0027 6.0027 6.0028 8.5859 8.5859 8.5859 9.1839 k = 0.0833 0.0833 0.0000 ( 733 PWs) bands (ev): -5.7264 5.2969 5.5847 5.5847 8.3136 9.1510 9.1510 9.8397 k = 0.1667 0.1667 0.0000 ( 737 PWs) bands (ev): -5.3686 3.9519 4.8369 4.8369 7.7348 10.2484 10.3329 10.3329 k = 0.2500 0.2500 0.0000 ( 729 PWs) bands (ev): -4.7788 2.4844 4.1510 4.1510 7.1674 9.1611 11.7248 11.7248 k = 0.3333 0.3333 0.0000 ( 733 PWs) bands (ev): -3.9678 1.0078 3.6307 3.6308 6.7712 8.0396 13.2122 13.2123 k = 0.4167 0.4167 0.0000 ( 745 PWs) bands (ev): -2.9527 -0.4237 3.3100 3.3100 6.6216 7.2294 14.7540 14.7540 k =-0.5000-0.5000 0.0000 ( 740 PWs) bands (ev): -1.7593 -1.7593 3.2019 3.2019 6.7632 6.7632 15.9923 15.9923 k = 0.0833 0.0000 0.0589 ( 731 PWs) bands (ev): -5.7565 5.1470 5.8627 5.8627 8.5951 8.7927 8.7927 9.8801 k = 0.1667 0.0833 0.0589 ( 734 PWs) bands (ev): -5.5182 4.0809 5.2280 5.4073 8.3297 9.1950 9.6806 10.8039 k = 0.2500 0.1667 0.0589 ( 736 PWs) bands (ev): -5.0459 2.8830 4.4892 4.5076 7.7520 9.8797 10.6781 10.8909 k = 0.3333 0.2500 0.0589 ( 732 PWs) bands (ev): -4.3483 1.5872 3.6927 3.9078 7.2498 8.8141 11.9990 12.2078 k = 0.4167 0.3333 0.0589 ( 738 PWs) bands (ev): -3.4408 0.2322 3.1553 3.4898 6.9332 7.9061 13.5226 13.5891 k = 0.5000 0.4167 0.0589 ( 736 PWs) bands (ev): -2.3483 -1.1025 2.8889 3.2766 6.8237 7.3859 15.0064 15.0850 k = 0.1667 0.0000 0.1179 ( 730 PWs) bands (ev): -5.4899 3.6388 5.5622 5.5622 8.3160 9.2223 9.2223 11.3186 k = 0.2500 0.0833 0.1179 ( 741 PWs) bands (ev): -5.1396 2.5982 4.9193 5.0877 8.4279 9.2017 10.0668 11.3918 k = 0.3333 0.1667 0.1179 ( 742 PWs) bands (ev): -4.5648 1.5942 4.0401 4.2914 7.9884 10.0434 10.5266 11.0678 k = 0.4167 0.2500 0.1179 ( 738 PWs) bands (ev): -3.7818 0.5756 3.0699 3.8015 7.4699 9.2738 11.8564 12.1808 k = 0.5000 0.3333 0.1179 ( 737 PWs) bands (ev): -2.8221 -0.5253 2.4425 3.4954 7.1100 8.7424 13.4076 13.4218 k = 0.5833 0.4167 0.1179 ( 738 PWs) bands (ev): -1.9031 -1.4992 2.2340 3.3917 6.9825 8.5682 14.4650 14.9471 k = 0.0833-0.0833 0.1179 ( 739 PWs) bands (ev): -5.6076 4.4155 5.1617 5.8855 8.8328 8.9003 8.9711 10.7015 k = 0.2500 0.0000 0.1768 ( 745 PWs) bands (ev): -5.0577 2.1106 5.2574 5.2574 7.9880 9.5212 9.5212 12.7898 k = 0.3333 0.0833 0.1768 ( 746 PWs) bands (ev): -4.6117 1.1810 4.7114 4.7391 8.2660 9.3110 10.1022 11.9688 k = 0.4167 0.1667 0.1768 ( 738 PWs) bands (ev): -3.9669 0.3796 3.6059 4.2075 8.0331 10.2247 10.9017 11.0531 k = 0.5000 0.2500 0.1768 ( 735 PWs) bands (ev): -3.1692 -0.3329 2.5309 3.8387 7.5589 10.4572 11.6835 11.9155 k = 0.5833 0.3333 0.1768 ( 732 PWs) bands (ev): -2.3641 -1.0065 1.8754 3.6464 7.2846 10.1719 13.0752 13.2402 k = 0.0833-0.1667 0.1768 ( 743 PWs) bands (ev): -5.2847 3.0781 4.6453 5.6540 8.6805 9.1869 9.5285 11.6546 k = 0.3333 0.0000 0.2357 ( 751 PWs) bands (ev): -4.4896 0.7218 5.0194 5.0194 7.7201 9.5344 9.5344 13.8134 k = 0.4167 0.0833 0.2357 ( 748 PWs) bands (ev): -3.9970 -0.0310 4.4469 4.6214 8.0952 9.2922 9.9192 13.0012 k = 0.5000 0.1667 0.2357 ( 732 PWs) bands (ev): -3.3954 -0.5371 3.2665 4.2592 8.0616 10.0903 10.6386 12.4004 k = 0.5833 0.2500 0.2357 ( 735 PWs) bands (ev): -2.8536 -0.7372 2.1739 4.0151 7.7344 11.4309 11.6238 12.1257 k = 0.6667 0.3333 0.2357 ( 730 PWs) bands (ev): -2.6335 -0.7230 1.6771 3.9299 7.6055 11.8015 12.4526 13.3419 k = 0.0833-0.2500 0.2357 ( 744 PWs) bands (ev): -4.8030 1.6389 4.3423 5.3303 8.3943 9.4909 9.7557 12.4632 k = 0.1667-0.1667 0.2357 ( 740 PWs) bands (ev): -4.9099 2.3029 3.6404 5.4460 9.0135 9.5704 9.8314 11.6194 k = 0.4167 0.0000 0.2946 ( 739 PWs) bands (ev): -3.8809 -0.3904 4.8723 4.8723 7.5509 9.4310 9.4310 13.8015 k = 0.5000 0.0833 0.2946 ( 743 PWs) bands (ev): -3.5175 -0.7861 4.2456 4.6504 8.0121 9.2987 9.7266 13.8993 k = 0.5833 0.1667 0.2946 ( 741 PWs) bands (ev): -3.2841 -0.6930 3.0572 4.4391 8.1991 10.0478 10.4164 13.9371 k = 0.6667 0.2500 0.2946 ( 734 PWs) bands (ev): -3.2215 -0.2541 2.0595 4.3142 8.0508 11.3213 11.4029 13.1180 k = 0.0833-0.3333 0.2946 ( 745 PWs) bands (ev): -4.2050 0.3433 4.1821 5.0254 8.1683 9.5811 9.6168 13.4389 k = 0.1667-0.2500 0.2946 ( 740 PWs) bands (ev): -4.3859 1.1778 3.1523 5.0892 8.7713 10.0134 10.1638 12.0809 k =-0.5000 0.0000-0.3536 ( 754 PWs) bands (ev): -3.5552 -0.8855 4.8229 4.8229 7.4934 9.3796 9.3796 13.7242 k =-0.4167 0.0833-0.3536 ( 740 PWs) bands (ev): -3.6352 -0.6122 4.1531 4.7902 8.0367 9.4143 9.6175 14.0056 k =-0.3333 0.1667-0.3536 ( 734 PWs) bands (ev): -3.7723 0.0507 3.0046 4.7283 8.4528 10.1072 10.2486 13.2318 k =-0.2500 0.2500-0.3536 ( 742 PWs) bands (ev): -3.8324 0.5552 2.3223 4.6989 8.4635 10.7871 11.1048 12.0817 k = 0.1667 0.1667 0.1179 ( 738 PWs) bands (ev): -5.2532 3.2821 4.4054 5.3070 8.3571 9.5038 10.1462 10.9032 k = 0.2500 0.2500 0.1179 ( 736 PWs) bands (ev): -4.6700 2.0928 3.7206 4.4061 7.8165 9.5430 10.7983 11.6069 k = 0.3333 0.3333 0.1179 ( 747 PWs) bands (ev): -3.8710 0.8360 3.2184 3.6387 7.4256 8.5173 12.0247 13.1623 k = 0.4167 0.4167 0.1179 ( 741 PWs) bands (ev): -2.8772 -0.4607 2.9390 3.1331 7.2603 7.7771 13.3906 14.7482 k = 0.5000 0.5000 0.1179 ( 738 PWs) bands (ev): -1.7229 -1.7228 2.9046 2.9046 7.3660 7.3660 14.8435 14.8435 k = 0.0000 0.0000 0.1179 ( 733 PWs) bands (ev): -5.7264 5.2969 5.5847 5.5847 8.3136 9.1510 9.1510 9.8397 k = 0.2500 0.1667 0.1768 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6265 9.4854 10.5542 10.9108 k = 0.3333 0.2500 0.1768 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k = 0.4167 0.3333 0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k = 0.5000 0.4167 0.1768 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.0000-0.0833 0.1768 ( 734 PWs) bands (ev): -5.5182 4.0809 5.2280 5.4072 8.3297 9.1950 9.6806 10.8039 k = 0.3333 0.1667 0.2357 ( 744 PWs) bands (ev): -4.2566 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k = 0.4167 0.2500 0.2357 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9791 k = 0.5000 0.3333 0.2357 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4603 k = 0.5833 0.4167 0.2357 ( 735 PWs) bands (ev): -2.1107 -1.2044 1.8381 3.2832 7.7869 10.1788 12.6233 13.0125 k = 0.0000-0.1667 0.2357 ( 741 PWs) bands (ev): -5.1396 2.5982 4.9193 5.0877 8.4279 9.2017 10.0668 11.3918 k = 0.0833-0.0833 0.2357 ( 738 PWs) bands (ev): -5.2532 3.2821 4.4054 5.3070 8.3571 9.5038 10.1462 10.9032 k = 0.4167 0.1667 0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5833 9.2315 10.5421 12.7419 k = 0.5000 0.2500 0.2946 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k = 0.5833 0.3333 0.2946 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6283 8.1660 11.0520 12.0333 12.6959 k = 0.0000-0.2500 0.2946 ( 746 PWs) bands (ev): -4.6117 1.1810 4.7114 4.7390 8.2660 9.3110 10.1023 11.9688 k = 0.0833-0.1667 0.2946 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6266 9.4854 10.5542 10.9108 k = 0.5000 0.1667 0.3536 ( 738 PWs) bands (ev): -3.3164 -0.7823 3.4409 4.3864 8.5567 9.1549 10.4986 14.0315 k = 0.5833 0.2500 0.3536 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6476 k = 0.6667 0.3333 0.3536 ( 734 PWs) bands (ev): -3.1563 -0.1765 1.9324 3.9668 8.5496 10.6388 11.4891 12.8074 k = 0.0000-0.3333 0.3536 ( 748 PWs) bands (ev): -3.9970 -0.0309 4.4469 4.6214 8.0952 9.2922 9.9192 13.0012 k = 0.0833-0.2500 0.3536 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k = 0.1667-0.1667 0.3536 ( 744 PWs) bands (ev): -4.3488 1.3384 2.9651 4.7535 9.2202 9.3454 10.6837 11.3124 k =-0.3333 0.2500-0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9832 9.6141 11.2774 11.7501 k =-1.0000-0.4167-0.2946 ( 743 PWs) bands (ev): -3.5175 -0.7861 4.2455 4.6504 8.0121 9.2987 9.7266 13.8993 k =-0.9167-0.3333-0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2945 3.4774 4.4759 8.5833 9.2315 10.5421 12.7419 k =-0.8333-0.2500-0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9832 9.6141 11.2774 11.7501 k =-0.2500 0.2500-0.2357 ( 744 PWs) bands (ev): -4.3488 1.3384 2.9651 4.7535 9.2202 9.3454 10.6837 11.3124 k = 0.0000 0.5000-0.2357 ( 740 PWs) bands (ev): -3.6352 -0.6122 4.1531 4.7902 8.0367 9.4143 9.6175 14.0056 k =-0.9167-0.4167-0.2357 ( 738 PWs) bands (ev): -3.3164 -0.7823 3.4409 4.3864 8.5567 9.1549 10.4986 14.0315 k =-0.8333-0.3333-0.2357 ( 737 PWs) bands (ev): -3.1773 -0.4852 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k =-0.7500-0.2500-0.2357 ( 734 PWs) bands (ev): -3.1563 -0.1765 1.9324 3.9668 8.5496 10.6388 11.4891 12.8074 k = 0.0000 0.4167-0.1768 ( 745 PWs) bands (ev): -4.2050 0.3433 4.1821 5.0254 8.1683 9.5811 9.6168 13.4389 k = 0.0833 0.5000-0.1768 ( 739 PWs) bands (ev): -3.6465 -0.2945 3.4774 4.4759 8.5833 9.2315 10.5421 12.7419 k =-0.8333-0.4167-0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k =-0.7500-0.3333-0.1768 ( 732 PWs) bands (ev): -2.6289 -0.7574 1.8463 3.6283 8.1660 11.0520 12.0333 12.6959 k = 0.0000 0.3333-0.1179 ( 744 PWs) bands (ev): -4.8030 1.6389 4.3423 5.3303 8.3943 9.4909 9.7557 12.4632 k = 0.0833 0.4167-0.1179 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k = 0.1667 0.5000-0.1179 ( 735 PWs) bands (ev): -3.5306 0.0230 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k =-0.7500-0.4167-0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k =-0.6667-0.3333-0.1179 ( 735 PWs) bands (ev): -2.1107 -1.2044 1.8381 3.2832 7.7869 10.1788 12.6233 13.0125 k = 0.0000 0.2500-0.0589 ( 743 PWs) bands (ev): -5.2847 3.0781 4.6453 5.6540 8.6805 9.1869 9.5285 11.6546 k = 0.0833 0.3333-0.0589 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6265 9.4854 10.5542 10.9108 k = 0.1667 0.4167-0.0589 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k = 0.2500 0.5000-0.0589 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k =-0.6667-0.4167-0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.0000 0.1667 0.0000 ( 739 PWs) bands (ev): -5.6076 4.4155 5.1617 5.8855 8.8328 8.9003 8.9711 10.7015 k = 0.0833 0.2500 0.0000 ( 738 PWs) bands (ev): -5.2532 3.2821 4.4054 5.3070 8.3571 9.5038 10.1462 10.9032 k = 0.1667 0.3333 0.0000 ( 736 PWs) bands (ev): -4.6700 2.0928 3.7206 4.4061 7.8165 9.5430 10.7983 11.6069 k = 0.2500 0.4167 0.0000 ( 747 PWs) bands (ev): -3.8710 0.8360 3.2184 3.6386 7.4256 8.5173 12.0247 13.1623 k = 0.3333 0.5000 0.0000 ( 741 PWs) bands (ev): -2.8772 -0.4607 2.9390 3.1331 7.2603 7.7771 13.3906 14.7481 k =-0.5833-0.4167 0.0000 ( 738 PWs) bands (ev): -1.7229 -1.7228 2.9046 2.9046 7.3660 7.3660 14.8435 14.8435 k = 0.3333 0.3333 0.2357 ( 740 PWs) bands (ev): -3.5898 0.3873 2.5023 3.7546 8.8669 9.7427 10.2117 13.0209 k = 0.4167 0.4167 0.2357 ( 737 PWs) bands (ev): -2.6684 -0.6038 2.3081 2.9184 8.7013 9.1106 11.3588 14.2568 k = 0.5000 0.5000 0.2357 ( 738 PWs) bands (ev): -1.6449 -1.6449 2.4315 2.4315 8.7715 8.7715 12.7276 12.7276 k = 0.0000 0.0000 0.2357 ( 737 PWs) bands (ev): -5.3686 3.9519 4.8369 4.8369 7.7348 10.2484 10.3329 10.3329 k = 0.4167 0.3333 0.2946 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k = 0.5000 0.4167 0.2946 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0842 12.4641 k = 0.0000-0.0833 0.2946 ( 736 PWs) bands (ev): -5.0459 2.8831 4.4892 4.5076 7.7520 9.8797 10.6781 10.8909 k = 0.5000 0.3333 0.3536 ( 734 PWs) bands (ev): -2.6242 -0.7904 2.0662 3.2986 9.3842 9.5479 12.0885 12.4818 k = 0.5833 0.4167 0.3536 ( 730 PWs) bands (ev): -2.3837 -0.8753 1.8777 2.9874 9.3420 10.4774 10.9842 12.2149 k = 0.0000-0.1667 0.3536 ( 742 PWs) bands (ev): -4.5648 1.5942 4.0401 4.2914 7.9884 10.0434 10.5266 11.0678 k = 0.0833-0.0833 0.3536 ( 736 PWs) bands (ev): -4.6700 2.0928 3.7206 4.4061 7.8165 9.5430 10.7983 11.6069 k = 0.0000-0.2500 0.4125 ( 738 PWs) bands (ev): -3.9669 0.3797 3.6059 4.2075 8.0331 10.2246 10.9017 11.0531 k = 0.0833-0.1667 0.4125 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k =-1.0000-0.3333-0.2357 ( 732 PWs) bands (ev): -3.3954 -0.5371 3.2664 4.2592 8.0616 10.0903 10.6386 12.4004 k =-0.9167-0.2500-0.2357 ( 735 PWs) bands (ev): -3.5306 0.0230 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k =-0.8333-0.1667-0.2357 ( 740 PWs) bands (ev): -3.5898 0.3873 2.5023 3.7546 8.8669 9.7427 10.2117 13.0209 k = 0.0000 0.5833-0.1768 ( 741 PWs) bands (ev): -3.2841 -0.6930 3.0571 4.4391 8.1991 10.0478 10.4165 13.9371 k =-0.9167-0.3333-0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k =-0.8333-0.2500-0.1768 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k = 0.0000 0.5000-0.1179 ( 734 PWs) bands (ev): -3.7723 0.0507 3.0046 4.7283 8.4529 10.1072 10.2486 13.2318 k = 0.0833 0.5833-0.1179 ( 737 PWs) bands (ev): -3.1773 -0.4852 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k =-0.8333-0.3333-0.1179 ( 734 PWs) bands (ev): -2.6242 -0.7904 2.0662 3.2986 9.3842 9.5479 12.0884 12.4818 k =-0.7500-0.2500-0.1179 ( 730 PWs) bands (ev): -2.3837 -0.8753 1.8777 2.9874 9.3420 10.4774 10.9842 12.2149 k = 0.0000 0.4167-0.0589 ( 740 PWs) bands (ev): -4.3859 1.1778 3.1523 5.0892 8.7713 10.0134 10.1638 12.0809 k = 0.0833 0.5000-0.0589 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9832 9.6141 11.2774 11.7501 k = 0.1667 0.5833-0.0589 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k =-0.7500-0.3333-0.0589 ( 732 PWs) bands (ev): -2.1555 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0841 12.4641 k = 0.0000 0.3333 0.0000 ( 740 PWs) bands (ev): -4.9099 2.3029 3.6404 5.4460 9.0135 9.5704 9.8314 11.6194 k = 0.0833 0.4167 0.0000 ( 744 PWs) bands (ev): -4.3488 1.3384 2.9651 4.7535 9.2202 9.3454 10.6837 11.3124 k = 0.1667 0.5000 0.0000 ( 740 PWs) bands (ev): -3.5898 0.3873 2.5023 3.7546 8.8669 9.7427 10.2117 13.0209 k = 0.2500 0.5833 0.0000 ( 737 PWs) bands (ev): -2.6684 -0.6038 2.3081 2.9184 8.7013 9.1106 11.3588 14.2569 k =-0.6667-0.3333 0.0000 ( 738 PWs) bands (ev): -1.6449 -1.6449 2.4315 2.4315 8.7715 8.7716 12.7276 12.7277 k = 0.5000 0.5000 0.3536 ( 724 PWs) bands (ev): -1.6030 -1.6030 2.2291 2.2291 10.2891 10.2891 10.9721 10.9721 k = 0.0000 0.0000 0.3536 ( 729 PWs) bands (ev): -4.7788 2.4844 4.1510 4.1510 7.1674 9.1611 11.7248 11.7248 k = 0.0000-0.0833 0.4125 ( 732 PWs) bands (ev): -4.3483 1.5873 3.6927 3.9078 7.2499 8.8141 11.9990 12.2078 k = 0.0000-0.1667 0.4714 ( 738 PWs) bands (ev): -3.7818 0.5756 3.0699 3.8015 7.4699 9.2738 11.8564 12.1808 k = 0.0833-0.0833 0.4714 ( 747 PWs) bands (ev): -3.8710 0.8360 3.2184 3.6386 7.4256 8.5173 12.0247 13.1623 k =-1.0000-0.2500-0.1768 ( 735 PWs) bands (ev): -3.1692 -0.3329 2.5308 3.8387 7.5590 10.4572 11.6835 11.9155 k =-0.9167-0.1667-0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k = 0.0000 0.6667-0.1179 ( 735 PWs) bands (ev): -2.8536 -0.7372 2.1739 4.0151 7.7344 11.4309 11.6238 12.1257 k =-0.9167-0.2500-0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k =-0.8333-0.1667-0.1179 ( 737 PWs) bands (ev): -2.6684 -0.6038 2.3081 2.9184 8.7013 9.1106 11.3588 14.2569 k = 0.0000 0.5833-0.0589 ( 734 PWs) bands (ev): -3.2215 -0.2541 2.0595 4.3142 8.0508 11.3213 11.4029 13.1180 k = 0.0833 0.6667-0.0589 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6283 8.1660 11.0520 12.0333 12.6959 k =-0.8333-0.2500-0.0589 ( 732 PWs) bands (ev): -2.1555 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0841 12.4641 k = 0.0000 0.5000 0.0000 ( 742 PWs) bands (ev): -3.8324 0.5552 2.3223 4.6989 8.4635 10.7871 11.1048 12.0817 k = 0.0833 0.5833 0.0000 ( 734 PWs) bands (ev): -3.1563 -0.1765 1.9324 3.9668 8.5496 10.6388 11.4891 12.8074 k = 0.1667 0.6667 0.0000 ( 730 PWs) bands (ev): -2.3837 -0.8753 1.8777 2.9874 9.3420 10.4774 10.9842 12.2149 k =-0.7500-0.2500 0.0000 ( 724 PWs) bands (ev): -1.6030 -1.6030 2.2291 2.2291 10.2891 10.2891 10.9721 10.9721 k = 0.0000 0.0000 0.4714 ( 733 PWs) bands (ev): -3.9678 1.0078 3.6307 3.6308 6.7712 8.0396 13.2122 13.2123 k = 0.0000-0.0833 0.5303 ( 738 PWs) bands (ev): -3.4408 0.2322 3.1553 3.4898 6.9332 7.9061 13.5226 13.5891 k =-1.0000-0.1667-0.1179 ( 737 PWs) bands (ev): -2.8221 -0.5253 2.4425 3.4954 7.1100 8.7424 13.4076 13.4218 k =-0.9167-0.0833-0.1179 ( 741 PWs) bands (ev): -2.8772 -0.4607 2.9390 3.1331 7.2603 7.7771 13.3906 14.7481 k = 0.0000 0.7500-0.0589 ( 732 PWs) bands (ev): -2.3641 -1.0065 1.8754 3.6464 7.2846 10.1719 13.0752 13.2402 k =-0.9167-0.1667-0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.0000 0.6667 0.0000 ( 730 PWs) bands (ev): -2.6335 -0.7230 1.6771 3.9299 7.6055 11.8015 12.4526 13.3419 k = 0.0833 0.7500 0.0000 ( 735 PWs) bands (ev): -2.1107 -1.2044 1.8381 3.2833 7.7869 10.1788 12.6233 13.0125 k =-0.8333-0.1667 0.0000 ( 738 PWs) bands (ev): -1.6449 -1.6449 2.4315 2.4315 8.7715 8.7716 12.7276 12.7277 k = 0.0000 0.0000 0.5893 ( 745 PWs) bands (ev): -2.9527 -0.4237 3.3100 3.3100 6.6216 7.2294 14.7540 14.7540 k =-1.0000-0.0833-0.0589 ( 736 PWs) bands (ev): -2.3483 -1.1025 2.8889 3.2766 6.8237 7.3859 15.0064 15.0850 k = 0.0000 0.8333 0.0000 ( 738 PWs) bands (ev): -1.9031 -1.4992 2.2340 3.3917 6.9825 8.5682 14.4651 14.9471 k =-0.9167-0.0833 0.0000 ( 738 PWs) bands (ev): -1.7229 -1.7228 2.9046 2.9046 7.3660 7.3660 14.8435 14.8435 k =-1.0000-1.0000-0.7071 ( 740 PWs) bands (ev): -1.7593 -1.7593 3.2019 3.2019 6.7632 6.7632 15.9923 15.9923 k = 0.0000 0.0833-0.0589 ( 731 PWs) bands (ev): -5.7565 5.1470 5.8627 5.8627 8.5951 8.7927 8.7927 9.8801 k = 0.0000-0.0833-0.0589 ( 731 PWs) bands (ev): -5.7565 5.1470 5.8627 5.8627 8.5951 8.7927 8.7927 9.8801 k = 0.0833 0.1667-0.0589 ( 734 PWs) bands (ev): -5.5182 4.0809 5.2280 5.4073 8.3297 9.1950 9.6806 10.8039 k =-0.0833-0.1667-0.0589 ( 734 PWs) bands (ev): -5.5182 4.0809 5.2280 5.4073 8.3297 9.1950 9.6806 10.8039 k =-0.1667 0.0833-0.0589 ( 734 PWs) bands (ev): -5.5182 4.0809 5.2280 5.4073 8.3297 9.1950 9.6806 10.8039 k = 0.1667 0.2500-0.0589 ( 736 PWs) bands (ev): -5.0459 2.8831 4.4892 4.5076 7.7520 9.8797 10.6781 10.8909 k =-0.1667-0.2500-0.0589 ( 736 PWs) bands (ev): -5.0459 2.8830 4.4892 4.5076 7.7520 9.8797 10.6781 10.8909 k =-0.2500 0.1667-0.0589 ( 736 PWs) bands (ev): -5.0459 2.8830 4.4892 4.5076 7.7520 9.8797 10.6781 10.8909 k = 0.2500 0.3333-0.0589 ( 732 PWs) bands (ev): -4.3483 1.5873 3.6927 3.9078 7.2499 8.8141 11.9990 12.2078 k =-0.2500-0.3333-0.0589 ( 732 PWs) bands (ev): -4.3483 1.5873 3.6927 3.9078 7.2499 8.8141 11.9990 12.2078 k =-0.3333 0.2500-0.0589 ( 732 PWs) bands (ev): -4.3483 1.5873 3.6927 3.9078 7.2499 8.8141 11.9990 12.2078 k = 0.3333 0.4167-0.0589 ( 738 PWs) bands (ev): -3.4408 0.2322 3.1553 3.4898 6.9332 7.9061 13.5226 13.5891 k =-0.3333-0.4167-0.0589 ( 738 PWs) bands (ev): -3.4408 0.2322 3.1553 3.4898 6.9332 7.9061 13.5226 13.5891 k =-0.4167 0.3333-0.0589 ( 738 PWs) bands (ev): -3.4408 0.2322 3.1553 3.4898 6.9332 7.9061 13.5226 13.5891 k = 0.4167 0.5000-0.0589 ( 736 PWs) bands (ev): -2.3483 -1.1025 2.8889 3.2766 6.8237 7.3859 15.0064 15.0850 k =-0.4167-0.5000-0.0589 ( 736 PWs) bands (ev): -2.3483 -1.1025 2.8889 3.2766 6.8237 7.3859 15.0064 15.0850 k =-0.5000 0.4167-0.0589 ( 736 PWs) bands (ev): -2.3483 -1.1025 2.8889 3.2766 6.8237 7.3859 15.0064 15.0850 k = 0.0000 0.1667-0.1179 ( 730 PWs) bands (ev): -5.4900 3.6388 5.5622 5.5622 8.3160 9.2223 9.2223 11.3186 k = 0.0000-0.1667-0.1179 ( 730 PWs) bands (ev): -5.4899 3.6388 5.5622 5.5622 8.3160 9.2223 9.2223 11.3186 k = 0.0833 0.2500-0.1179 ( 741 PWs) bands (ev): -5.1396 2.5982 4.9193 5.0877 8.4279 9.2017 10.0668 11.3918 k =-0.0833-0.2500-0.1179 ( 741 PWs) bands (ev): -5.1396 2.5982 4.9193 5.0877 8.4279 9.2017 10.0668 11.3918 k =-0.2500 0.0833-0.1179 ( 741 PWs) bands (ev): -5.1396 2.5982 4.9193 5.0877 8.4279 9.2017 10.0668 11.3918 k = 0.1667 0.3333-0.1179 ( 742 PWs) bands (ev): -4.5648 1.5942 4.0401 4.2914 7.9884 10.0434 10.5266 11.0678 k =-0.1667-0.3333-0.1179 ( 742 PWs) bands (ev): -4.5648 1.5942 4.0401 4.2914 7.9884 10.0434 10.5266 11.0679 k =-0.3333 0.1667-0.1179 ( 742 PWs) bands (ev): -4.5648 1.5942 4.0401 4.2914 7.9884 10.0434 10.5266 11.0679 k = 0.2500 0.4167-0.1179 ( 738 PWs) bands (ev): -3.7818 0.5756 3.0699 3.8015 7.4699 9.2738 11.8564 12.1808 k =-0.2500-0.4167-0.1179 ( 738 PWs) bands (ev): -3.7818 0.5756 3.0699 3.8015 7.4699 9.2738 11.8564 12.1808 k =-0.4167 0.2500-0.1179 ( 738 PWs) bands (ev): -3.7818 0.5756 3.0699 3.8015 7.4699 9.2738 11.8564 12.1808 k = 0.3333 0.5000-0.1179 ( 737 PWs) bands (ev): -2.8221 -0.5253 2.4425 3.4954 7.1100 8.7424 13.4076 13.4218 k =-0.3333-0.5000-0.1179 ( 737 PWs) bands (ev): -2.8221 -0.5253 2.4425 3.4955 7.1100 8.7423 13.4076 13.4218 k =-0.5000 0.3333-0.1179 ( 737 PWs) bands (ev): -2.8221 -0.5253 2.4425 3.4955 7.1100 8.7423 13.4076 13.4218 k =-0.4167-0.5833-0.1179 ( 738 PWs) bands (ev): -1.9031 -1.4992 2.2340 3.3917 6.9826 8.5682 14.4651 14.9471 k = 0.0833-0.0833-0.1179 ( 739 PWs) bands (ev): -5.6076 4.4155 5.1617 5.8855 8.8328 8.9003 8.9711 10.7014 k = 0.0000 0.2500-0.1768 ( 745 PWs) bands (ev): -5.0577 2.1106 5.2574 5.2574 7.9880 9.5212 9.5212 12.7898 k = 0.0000-0.2500-0.1768 ( 745 PWs) bands (ev): -5.0577 2.1106 5.2574 5.2574 7.9880 9.5212 9.5212 12.7898 k = 0.0833 0.3333-0.1768 ( 746 PWs) bands (ev): -4.6117 1.1810 4.7114 4.7390 8.2660 9.3110 10.1022 11.9688 k =-0.0833-0.3333-0.1768 ( 746 PWs) bands (ev): -4.6117 1.1810 4.7114 4.7390 8.2660 9.3110 10.1023 11.9688 k =-0.3333 0.0833-0.1768 ( 746 PWs) bands (ev): -4.6117 1.1810 4.7114 4.7390 8.2660 9.3110 10.1023 11.9688 k = 0.1667 0.4167-0.1768 ( 738 PWs) bands (ev): -3.9669 0.3797 3.6059 4.2075 8.0331 10.2246 10.9017 11.0531 k =-0.1667-0.4167-0.1768 ( 738 PWs) bands (ev): -3.9669 0.3796 3.6059 4.2075 8.0331 10.2246 10.9017 11.0531 k =-0.4167 0.1667-0.1768 ( 738 PWs) bands (ev): -3.9669 0.3796 3.6059 4.2075 8.0331 10.2246 10.9017 11.0531 k = 0.2500 0.5000-0.1768 ( 735 PWs) bands (ev): -3.1692 -0.3329 2.5308 3.8387 7.5589 10.4572 11.6835 11.9155 k =-0.2500-0.5000-0.1768 ( 735 PWs) bands (ev): -3.1692 -0.3329 2.5308 3.8387 7.5590 10.4571 11.6835 11.9155 k =-0.5000 0.2500-0.1768 ( 735 PWs) bands (ev): -3.1692 -0.3329 2.5308 3.8387 7.5590 10.4571 11.6835 11.9155 k = 0.3333 0.5833-0.1768 ( 732 PWs) bands (ev): -2.3641 -1.0065 1.8754 3.6464 7.2846 10.1719 13.0752 13.2402 k =-0.3333-0.5833-0.1768 ( 732 PWs) bands (ev): -2.3641 -1.0065 1.8754 3.6464 7.2846 10.1718 13.0752 13.2402 k =-0.5833 0.3333-0.1768 ( 732 PWs) bands (ev): -2.3641 -1.0065 1.8754 3.6464 7.2846 10.1718 13.0752 13.2402 k =-0.1667 0.0833-0.1768 ( 743 PWs) bands (ev): -5.2847 3.0781 4.6453 5.6540 8.6805 9.1869 9.5285 11.6546 k = 0.1667-0.0833-0.1768 ( 743 PWs) bands (ev): -5.2847 3.0781 4.6453 5.6540 8.6805 9.1869 9.5285 11.6546 k =-0.0833-0.1667-0.1768 ( 743 PWs) bands (ev): -5.2847 3.0781 4.6453 5.6540 8.6805 9.1869 9.5285 11.6546 k = 0.0000 0.3333-0.2357 ( 751 PWs) bands (ev): -4.4896 0.7218 5.0194 5.0194 7.7201 9.5344 9.5344 13.8134 k = 0.0000-0.3333-0.2357 ( 751 PWs) bands (ev): -4.4896 0.7218 5.0194 5.0194 7.7201 9.5344 9.5344 13.8134 k = 0.0833 0.4167-0.2357 ( 748 PWs) bands (ev): -3.9970 -0.0309 4.4469 4.6214 8.0952 9.2922 9.9192 13.0012 k =-0.0833-0.4167-0.2357 ( 748 PWs) bands (ev): -3.9970 -0.0310 4.4469 4.6214 8.0952 9.2922 9.9192 13.0012 k =-0.4167 0.0833-0.2357 ( 748 PWs) bands (ev): -3.9970 -0.0310 4.4469 4.6214 8.0952 9.2922 9.9192 13.0012 k = 0.1667 0.5000-0.2357 ( 732 PWs) bands (ev): -3.3954 -0.5371 3.2664 4.2592 8.0616 10.0903 10.6386 12.4004 k =-0.1667-0.5000-0.2357 ( 732 PWs) bands (ev): -3.3954 -0.5371 3.2665 4.2592 8.0616 10.0903 10.6386 12.4004 k =-0.5000 0.1667-0.2357 ( 732 PWs) bands (ev): -3.3954 -0.5371 3.2665 4.2592 8.0616 10.0903 10.6386 12.4004 k = 0.2500 0.5833-0.2357 ( 735 PWs) bands (ev): -2.8536 -0.7372 2.1739 4.0151 7.7344 11.4309 11.6238 12.1257 k =-0.2500-0.5833-0.2357 ( 735 PWs) bands (ev): -2.8536 -0.7372 2.1739 4.0152 7.7344 11.4309 11.6238 12.1257 k =-0.5833 0.2500-0.2357 ( 735 PWs) bands (ev): -2.8536 -0.7372 2.1739 4.0152 7.7344 11.4309 11.6238 12.1257 k =-0.3333-0.6667-0.2357 ( 730 PWs) bands (ev): -2.6335 -0.7230 1.6771 3.9299 7.6055 11.8015 12.4526 13.3419 k =-0.2500 0.0833-0.2357 ( 744 PWs) bands (ev): -4.8030 1.6389 4.3423 5.3303 8.3943 9.4909 9.7557 12.4632 k = 0.2500-0.0833-0.2357 ( 744 PWs) bands (ev): -4.8030 1.6389 4.3423 5.3303 8.3943 9.4909 9.7557 12.4632 k =-0.0833-0.2500-0.2357 ( 744 PWs) bands (ev): -4.8030 1.6389 4.3423 5.3303 8.3943 9.4909 9.7557 12.4632 k = 0.1667-0.1667-0.2357 ( 740 PWs) bands (ev): -4.9099 2.3029 3.6404 5.4460 9.0135 9.5704 9.8314 11.6194 k = 0.0000 0.4167-0.2946 ( 739 PWs) bands (ev): -3.8809 -0.3903 4.8723 4.8723 7.5509 9.4310 9.4310 13.8015 k = 0.0000-0.4167-0.2946 ( 739 PWs) bands (ev): -3.8809 -0.3904 4.8723 4.8723 7.5509 9.4310 9.4310 13.8015 k = 0.0833 0.5000-0.2946 ( 743 PWs) bands (ev): -3.5175 -0.7861 4.2455 4.6504 8.0121 9.2987 9.7266 13.8993 k =-0.0833-0.5000-0.2946 ( 743 PWs) bands (ev): -3.5175 -0.7861 4.2456 4.6504 8.0121 9.2987 9.7266 13.8993 k =-0.5000 0.0833-0.2946 ( 743 PWs) bands (ev): -3.5175 -0.7861 4.2456 4.6504 8.0121 9.2987 9.7266 13.8993 k = 0.1667 0.5833-0.2946 ( 741 PWs) bands (ev): -3.2841 -0.6930 3.0571 4.4391 8.1991 10.0478 10.4165 13.9371 k =-0.1667-0.5833-0.2946 ( 741 PWs) bands (ev): -3.2841 -0.6930 3.0572 4.4391 8.1991 10.0478 10.4165 13.9371 k =-0.5833 0.1667-0.2946 ( 741 PWs) bands (ev): -3.2841 -0.6930 3.0572 4.4391 8.1991 10.0478 10.4165 13.9371 k = 0.2500 0.6667-0.2946 ( 734 PWs) bands (ev): -3.2215 -0.2541 2.0595 4.3142 8.0508 11.3213 11.4029 13.1180 k =-0.2500-0.6667-0.2946 ( 734 PWs) bands (ev): -3.2215 -0.2541 2.0595 4.3142 8.0508 11.3213 11.4029 13.1180 k =-0.6667 0.2500-0.2946 ( 734 PWs) bands (ev): -3.2215 -0.2541 2.0595 4.3142 8.0508 11.3213 11.4029 13.1180 k =-0.3333 0.0833-0.2946 ( 745 PWs) bands (ev): -4.2050 0.3433 4.1821 5.0254 8.1683 9.5811 9.6168 13.4389 k = 0.3333-0.0833-0.2946 ( 745 PWs) bands (ev): -4.2050 0.3433 4.1821 5.0254 8.1683 9.5811 9.6168 13.4389 k =-0.0833-0.3333-0.2946 ( 745 PWs) bands (ev): -4.2050 0.3433 4.1821 5.0254 8.1683 9.5811 9.6168 13.4389 k =-0.2500 0.1667-0.2946 ( 740 PWs) bands (ev): -4.3859 1.1777 3.1523 5.0892 8.7713 10.0134 10.1638 12.0809 k = 0.2500-0.1667-0.2946 ( 740 PWs) bands (ev): -4.3859 1.1777 3.1523 5.0892 8.7713 10.0134 10.1638 12.0809 k =-0.1667-0.2500-0.2946 ( 740 PWs) bands (ev): -4.3859 1.1777 3.1523 5.0892 8.7713 10.0134 10.1638 12.0809 k = 0.0000-0.5000 0.3536 ( 754 PWs) bands (ev): -3.5552 -0.8855 4.8229 4.8229 7.4934 9.3796 9.3796 13.7242 k = 0.0000 0.5000 0.3536 ( 754 PWs) bands (ev): -3.5552 -0.8855 4.8229 4.8229 7.4934 9.3796 9.3796 13.7242 k = 0.0833-0.4167 0.3536 ( 740 PWs) bands (ev): -3.6352 -0.6122 4.1531 4.7902 8.0367 9.4143 9.6175 14.0056 k =-0.0833 0.4167 0.3536 ( 740 PWs) bands (ev): -3.6352 -0.6122 4.1531 4.7902 8.0367 9.4143 9.6175 14.0056 k = 0.4167 0.0833 0.3536 ( 740 PWs) bands (ev): -3.6352 -0.6122 4.1531 4.7902 8.0367 9.4143 9.6175 14.0056 k = 0.1667-0.3333 0.3536 ( 734 PWs) bands (ev): -3.7723 0.0507 3.0046 4.7283 8.4529 10.1072 10.2486 13.2318 k =-0.1667 0.3333 0.3536 ( 734 PWs) bands (ev): -3.7723 0.0507 3.0046 4.7283 8.4529 10.1072 10.2486 13.2318 k = 0.3333 0.1667 0.3536 ( 734 PWs) bands (ev): -3.7723 0.0507 3.0046 4.7283 8.4529 10.1072 10.2486 13.2318 k =-0.2500 0.2500 0.3536 ( 742 PWs) bands (ev): -3.8324 0.5552 2.3223 4.6989 8.4635 10.7871 11.1048 12.0817 k = 0.1667 0.1667-0.1179 ( 738 PWs) bands (ev): -5.2532 3.2821 4.4054 5.3070 8.3571 9.5038 10.1462 10.9032 k = 0.2500 0.2500-0.1179 ( 736 PWs) bands (ev): -4.6700 2.0928 3.7206 4.4061 7.8165 9.5430 10.7983 11.6069 k = 0.3333 0.3333-0.1179 ( 747 PWs) bands (ev): -3.8710 0.8360 3.2184 3.6386 7.4256 8.5173 12.0247 13.1623 k = 0.4167 0.4167-0.1179 ( 741 PWs) bands (ev): -2.8772 -0.4607 2.9390 3.1331 7.2603 7.7771 13.3906 14.7482 k = 0.1667 0.2500-0.1768 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6265 9.4854 10.5542 10.9108 k =-0.1667-0.2500-0.1768 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6266 9.4854 10.5542 10.9108 k =-0.2500 0.1667-0.1768 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6265 9.4854 10.5542 10.9108 k = 0.2500 0.3333-0.1768 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k =-0.2500-0.3333-0.1768 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k =-0.3333 0.2500-0.1768 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k = 0.3333 0.4167-0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k =-0.3333-0.4167-0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k =-0.4167 0.3333-0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k = 0.4167 0.5000-0.1768 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k =-0.4167-0.5000-0.1768 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k =-0.5000 0.4167-0.1768 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k =-0.0833 0.0000-0.1768 ( 734 PWs) bands (ev): -5.5182 4.0809 5.2280 5.4073 8.3297 9.1950 9.6806 10.8039 k = 0.0000-0.0833-0.1768 ( 734 PWs) bands (ev): -5.5182 4.0809 5.2280 5.4073 8.3297 9.1950 9.6806 10.8039 k = 0.1667 0.3333-0.2357 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k =-0.1667-0.3333-0.2357 ( 744 PWs) bands (ev): -4.2566 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k =-0.3333 0.1667-0.2357 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k = 0.2500 0.4167-0.2357 ( 735 PWs) bands (ev): -3.5306 0.0230 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k =-0.2500-0.4167-0.2357 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k =-0.4167 0.2500-0.2357 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9791 k = 0.3333 0.5000-0.2357 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k =-0.3333-0.5000-0.2357 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k =-0.5000 0.3333-0.2357 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4603 k =-0.4167-0.5833-0.2357 ( 735 PWs) bands (ev): -2.1107 -1.2044 1.8381 3.2833 7.7869 10.1788 12.6233 13.0125 k =-0.1667 0.0000-0.2357 ( 741 PWs) bands (ev): -5.1396 2.5982 4.9193 5.0877 8.4279 9.2017 10.0668 11.3918 k = 0.0000-0.1667-0.2357 ( 741 PWs) bands (ev): -5.1396 2.5982 4.9193 5.0877 8.4279 9.2017 10.0668 11.3918 k = 0.0833-0.0833-0.2357 ( 738 PWs) bands (ev): -5.2532 3.2821 4.4054 5.3070 8.3571 9.5038 10.1462 10.9032 k = 0.1667 0.4167-0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2945 3.4774 4.4759 8.5833 9.2315 10.5421 12.7419 k =-0.1667-0.4167-0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5834 9.2315 10.5421 12.7419 k =-0.4167 0.1667-0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5833 9.2315 10.5421 12.7419 k = 0.2500 0.5000-0.2946 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k =-0.2500-0.5000-0.2946 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k =-0.5000 0.2500-0.2946 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k = 0.3333 0.5833-0.2946 ( 732 PWs) bands (ev): -2.6289 -0.7574 1.8463 3.6283 8.1660 11.0520 12.0333 12.6959 k =-0.3333-0.5833-0.2946 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6284 8.1660 11.0520 12.0333 12.6959 k =-0.5833 0.3333-0.2946 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6284 8.1660 11.0520 12.0333 12.6959 k =-0.2500 0.0000-0.2946 ( 746 PWs) bands (ev): -4.6117 1.1810 4.7114 4.7390 8.2660 9.3110 10.1023 11.9688 k = 0.0000-0.2500-0.2946 ( 746 PWs) bands (ev): -4.6117 1.1810 4.7114 4.7391 8.2660 9.3110 10.1022 11.9688 k =-0.1667 0.0833-0.2946 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6266 9.4854 10.5542 10.9108 k = 0.1667-0.0833-0.2946 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6266 9.4854 10.5542 10.9108 k =-0.0833-0.1667-0.2946 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6265 9.4854 10.5542 10.9108 k = 0.1667 0.5000-0.3536 ( 738 PWs) bands (ev): -3.3164 -0.7823 3.4409 4.3864 8.5567 9.1549 10.4986 14.0315 k =-0.1667-0.5000-0.3536 ( 738 PWs) bands (ev): -3.3164 -0.7823 3.4409 4.3864 8.5567 9.1549 10.4986 14.0315 k = 0.2500 0.5833-0.3536 ( 737 PWs) bands (ev): -3.1773 -0.4852 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k =-0.2500-0.5833-0.3536 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6476 k =-0.5833 0.2500-0.3536 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k =-0.3333-0.6667-0.3536 ( 734 PWs) bands (ev): -3.1563 -0.1765 1.9324 3.9668 8.5496 10.6388 11.4891 12.8074 k =-0.3333 0.0000-0.3536 ( 748 PWs) bands (ev): -3.9970 -0.0310 4.4469 4.6214 8.0952 9.2922 9.9192 13.0012 k = 0.0000-0.3333-0.3536 ( 748 PWs) bands (ev): -3.9970 -0.0310 4.4469 4.6214 8.0952 9.2922 9.9192 13.0012 k =-0.2500 0.0833-0.3536 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k = 0.2500-0.0833-0.3536 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k =-0.0833-0.2500-0.3536 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k = 0.1667-0.1667-0.3536 ( 744 PWs) bands (ev): -4.3488 1.3384 2.9651 4.7535 9.2202 9.3454 10.6837 11.3124 k = 0.2500-0.3333 0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9832 9.6141 11.2774 11.7501 k =-0.2500 0.3333 0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9833 9.6141 11.2774 11.7501 k = 0.3333 0.2500 0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9832 9.6141 11.2775 11.7501 k =-0.4167-1.0000 0.2946 ( 743 PWs) bands (ev): -3.5175 -0.7861 4.2455 4.6504 8.0121 9.2987 9.7266 13.8993 k = 1.0000-0.4167 0.2946 ( 743 PWs) bands (ev): -3.5175 -0.7861 4.2456 4.6504 8.0121 9.2987 9.7266 13.8993 k =-0.3333-0.9167 0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5834 9.2315 10.5421 12.7419 k = 0.3333 0.9167 0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5834 9.2315 10.5421 12.7419 k = 0.9167-0.3333 0.2946 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5833 9.2315 10.5421 12.7419 k =-0.2500-0.8333 0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9832 9.6141 11.2774 11.7501 k = 0.2500 0.8333 0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9833 9.6141 11.2774 11.7501 k = 0.8333-0.2500 0.2946 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9833 9.6141 11.2775 11.7501 k =-0.2500 0.2500 0.2357 ( 744 PWs) bands (ev): -4.3488 1.3384 2.9651 4.7535 9.2202 9.3454 10.6837 11.3124 k = 0.5000 0.0000 0.2357 ( 740 PWs) bands (ev): -3.6352 -0.6122 4.1531 4.7902 8.0367 9.4143 9.6175 14.0056 k = 0.0000 0.5000 0.2357 ( 740 PWs) bands (ev): -3.6352 -0.6122 4.1531 4.7902 8.0367 9.4143 9.6175 14.0056 k =-0.4167-0.9167 0.2357 ( 738 PWs) bands (ev): -3.3164 -0.7823 3.4409 4.3864 8.5567 9.1549 10.4986 14.0315 k = 0.4167 0.9167 0.2357 ( 738 PWs) bands (ev): -3.3164 -0.7823 3.4409 4.3864 8.5567 9.1549 10.4986 14.0315 k = 0.9167-0.4167 0.2357 ( 738 PWs) bands (ev): -3.3164 -0.7823 3.4409 4.3864 8.5567 9.1549 10.4986 14.0315 k =-0.3333-0.8333 0.2357 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k = 0.3333 0.8333 0.2357 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k = 0.8333-0.3333 0.2357 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k = 0.2500 0.7500 0.2357 ( 734 PWs) bands (ev): -3.1563 -0.1765 1.9324 3.9668 8.5496 10.6388 11.4891 12.8074 k = 0.4167 0.0000 0.1768 ( 745 PWs) bands (ev): -4.2050 0.3433 4.1821 5.0254 8.1683 9.5811 9.6168 13.4389 k = 0.0000 0.4167 0.1768 ( 745 PWs) bands (ev): -4.2050 0.3433 4.1821 5.0254 8.1683 9.5811 9.6168 13.4389 k = 0.5000 0.0833 0.1768 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5833 9.2315 10.5421 12.7419 k =-0.5000-0.0833 0.1768 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5834 9.2315 10.5421 12.7419 k =-0.0833 0.5000 0.1768 ( 739 PWs) bands (ev): -3.6465 -0.2946 3.4774 4.4759 8.5834 9.2315 10.5421 12.7419 k =-0.4167-0.8333 0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k = 0.4167 0.8333 0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k = 0.8333-0.4167 0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k =-0.3333-0.7500 0.1768 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6283 8.1660 11.0521 12.0333 12.6959 k = 0.3333 0.7500 0.1768 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6284 8.1660 11.0521 12.0333 12.6959 k = 0.7500-0.3333 0.1768 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6284 8.1660 11.0520 12.0333 12.6959 k = 0.3333 0.0000 0.1179 ( 744 PWs) bands (ev): -4.8030 1.6389 4.3423 5.3303 8.3943 9.4909 9.7557 12.4632 k = 0.0000 0.3333 0.1179 ( 744 PWs) bands (ev): -4.8030 1.6389 4.3423 5.3303 8.3943 9.4909 9.7557 12.4632 k = 0.4167 0.0833 0.1179 ( 744 PWs) bands (ev): -4.2566 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k =-0.4167-0.0833 0.1179 ( 744 PWs) bands (ev): -4.2566 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k =-0.0833 0.4167 0.1179 ( 744 PWs) bands (ev): -4.2567 0.7768 3.6065 4.7169 8.6505 9.3984 10.6172 11.5464 k = 0.5000 0.1667 0.1179 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k =-0.5000-0.1667 0.1179 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k =-0.1667 0.5000 0.1179 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9791 k =-0.4167-0.7500 0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k = 0.4167 0.7500 0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k = 0.7500-0.4167 0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k = 0.3333 0.6667 0.1179 ( 735 PWs) bands (ev): -2.1107 -1.2044 1.8381 3.2833 7.7869 10.1788 12.6233 13.0125 k = 0.2500 0.0000 0.0589 ( 743 PWs) bands (ev): -5.2847 3.0781 4.6453 5.6540 8.6805 9.1869 9.5285 11.6546 k = 0.0000 0.2500 0.0589 ( 743 PWs) bands (ev): -5.2847 3.0781 4.6453 5.6540 8.6805 9.1869 9.5285 11.6546 k = 0.3333 0.0833 0.0589 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6265 9.4854 10.5542 10.9108 k =-0.3333-0.0833 0.0589 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6266 9.4854 10.5542 10.9108 k =-0.0833 0.3333 0.0589 ( 737 PWs) bands (ev): -4.8230 2.0582 3.8772 5.0374 8.6265 9.4854 10.5542 10.9108 k = 0.4167 0.1667 0.0589 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k =-0.4167-0.1667 0.0589 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k =-0.1667 0.4167 0.0589 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k = 0.5000 0.2500 0.0589 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k =-0.5000-0.2500 0.0589 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k =-0.2500 0.5000 0.0589 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k =-0.4167-0.6667 0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.4167 0.6667 0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.6667-0.4167 0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.1667 0.0000 0.0000 ( 739 PWs) bands (ev): -5.6076 4.4155 5.1617 5.8855 8.8328 8.9003 8.9711 10.7014 k = 0.2500 0.0833 0.0000 ( 738 PWs) bands (ev): -5.2532 3.2821 4.4054 5.3070 8.3571 9.5038 10.1462 10.9032 k = 0.3333 0.1667 0.0000 ( 736 PWs) bands (ev): -4.6700 2.0928 3.7206 4.4061 7.8165 9.5430 10.7983 11.6069 k = 0.4167 0.2500 0.0000 ( 747 PWs) bands (ev): -3.8710 0.8360 3.2184 3.6387 7.4256 8.5173 12.0247 13.1623 k = 0.5000 0.3333 0.0000 ( 741 PWs) bands (ev): -2.8772 -0.4607 2.9390 3.1331 7.2603 7.7771 13.3906 14.7481 k = 0.3333 0.3333-0.2357 ( 740 PWs) bands (ev): -3.5898 0.3873 2.5023 3.7546 8.8669 9.7427 10.2117 13.0209 k = 0.4167 0.4167-0.2357 ( 737 PWs) bands (ev): -2.6684 -0.6038 2.3081 2.9184 8.7013 9.1106 11.3588 14.2569 k = 0.3333 0.4167-0.2946 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7713 10.7443 13.4488 k =-0.3333-0.4167-0.2946 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7442 13.4488 k =-0.4167 0.3333-0.2946 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7713 10.7442 13.4488 k = 0.4167 0.5000-0.2946 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0841 12.4641 k =-0.4167-0.5000-0.2946 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2994 11.0841 12.4641 k =-0.5000 0.4167-0.2946 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2994 11.0841 12.4641 k =-0.0833 0.0000-0.2946 ( 736 PWs) bands (ev): -5.0459 2.8830 4.4892 4.5076 7.7520 9.8797 10.6781 10.8909 k = 0.0000-0.0833-0.2946 ( 736 PWs) bands (ev): -5.0459 2.8830 4.4892 4.5076 7.7520 9.8797 10.6781 10.8909 k = 0.3333 0.5000-0.3536 ( 734 PWs) bands (ev): -2.6242 -0.7904 2.0662 3.2986 9.3842 9.5479 12.0884 12.4818 k =-0.3333-0.5000-0.3536 ( 734 PWs) bands (ev): -2.6242 -0.7904 2.0662 3.2986 9.3842 9.5480 12.0884 12.4818 k =-0.4167-0.5833-0.3536 ( 730 PWs) bands (ev): -2.3837 -0.8753 1.8777 2.9874 9.3420 10.4774 10.9842 12.2149 k =-0.1667 0.0000-0.3536 ( 742 PWs) bands (ev): -4.5648 1.5942 4.0401 4.2914 7.9884 10.0434 10.5266 11.0679 k = 0.0000-0.1667-0.3536 ( 742 PWs) bands (ev): -4.5648 1.5942 4.0401 4.2914 7.9884 10.0434 10.5266 11.0678 k = 0.0833-0.0833-0.3536 ( 736 PWs) bands (ev): -4.6700 2.0928 3.7206 4.4061 7.8165 9.5430 10.7983 11.6069 k =-0.2500 0.0000-0.4125 ( 738 PWs) bands (ev): -3.9669 0.3796 3.6059 4.2075 8.0331 10.2246 10.9017 11.0531 k = 0.0000-0.2500-0.4125 ( 738 PWs) bands (ev): -3.9669 0.3796 3.6059 4.2075 8.0331 10.2247 10.9017 11.0531 k =-0.1667 0.0833-0.4125 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k = 0.1667-0.0833-0.4125 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k =-0.0833-0.1667-0.4125 ( 739 PWs) bands (ev): -4.1454 1.0583 3.1884 4.1243 8.1468 9.7635 10.5409 11.9929 k =-0.3333-1.0000 0.2357 ( 732 PWs) bands (ev): -3.3954 -0.5371 3.2664 4.2592 8.0616 10.0903 10.6386 12.4004 k = 1.0000-0.3333 0.2357 ( 732 PWs) bands (ev): -3.3954 -0.5371 3.2665 4.2592 8.0616 10.0903 10.6386 12.4004 k =-0.2500-0.9167 0.2357 ( 735 PWs) bands (ev): -3.5306 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9791 k = 0.2500 0.9167 0.2357 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k = 0.9167-0.2500 0.2357 ( 735 PWs) bands (ev): -3.5305 0.0229 2.8326 3.9187 8.2687 10.2067 10.8006 11.9790 k = 0.1667 0.8333 0.2357 ( 740 PWs) bands (ev): -3.5898 0.3873 2.5023 3.7546 8.8669 9.7427 10.2117 13.0209 k = 0.5833 0.0000 0.1768 ( 741 PWs) bands (ev): -3.2841 -0.6930 3.0572 4.4391 8.1991 10.0478 10.4165 13.9371 k = 0.0000 0.5833 0.1768 ( 741 PWs) bands (ev): -3.2841 -0.6930 3.0572 4.4391 8.1991 10.0478 10.4165 13.9371 k =-0.3333-0.9167 0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k = 0.3333 0.9167 0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k = 0.9167-0.3333 0.1768 ( 736 PWs) bands (ev): -3.0447 -0.6684 2.5892 3.9009 8.3938 9.9351 11.8737 12.2559 k =-0.2500-0.8333 0.1768 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k = 0.2500 0.8333 0.1768 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k = 0.8333-0.2500 0.1768 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k = 0.5000 0.0000 0.1179 ( 734 PWs) bands (ev): -3.7723 0.0507 3.0046 4.7283 8.4529 10.1072 10.2486 13.2318 k = 0.0000 0.5000 0.1179 ( 734 PWs) bands (ev): -3.7723 0.0507 3.0046 4.7283 8.4529 10.1072 10.2486 13.2318 k = 0.5833 0.0833 0.1179 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k =-0.5833-0.0833 0.1179 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6476 k =-0.0833 0.5833 0.1179 ( 737 PWs) bands (ev): -3.1773 -0.4853 2.4746 4.0698 8.6362 9.7516 11.7858 12.6477 k =-0.3333-0.8333 0.1179 ( 734 PWs) bands (ev): -2.6242 -0.7904 2.0662 3.2986 9.3842 9.5479 12.0885 12.4818 k = 0.3333 0.8333 0.1179 ( 734 PWs) bands (ev): -2.6242 -0.7904 2.0662 3.2986 9.3842 9.5480 12.0884 12.4818 k = 0.8333-0.3333 0.1179 ( 734 PWs) bands (ev): -2.6242 -0.7904 2.0662 3.2986 9.3842 9.5479 12.0885 12.4818 k = 0.2500 0.7500 0.1179 ( 730 PWs) bands (ev): -2.3837 -0.8753 1.8777 2.9874 9.3420 10.4774 10.9842 12.2149 k = 0.4167 0.0000 0.0589 ( 740 PWs) bands (ev): -4.3859 1.1777 3.1523 5.0892 8.7713 10.0134 10.1638 12.0809 k = 0.0000 0.4167 0.0589 ( 740 PWs) bands (ev): -4.3859 1.1777 3.1523 5.0892 8.7713 10.0134 10.1638 12.0809 k = 0.5000 0.0833 0.0589 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9833 9.6141 11.2775 11.7501 k =-0.5000-0.0833 0.0589 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9833 9.6141 11.2774 11.7501 k =-0.0833 0.5000 0.0589 ( 739 PWs) bands (ev): -3.7560 0.3743 2.5524 4.3800 8.9832 9.6141 11.2774 11.7501 k = 0.5833 0.1667 0.0589 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k =-0.5833-0.1667 0.0589 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k =-0.1667 0.5833 0.0589 ( 736 PWs) bands (ev): -2.9767 -0.3707 2.1593 3.4252 9.2436 9.7714 10.7443 13.4488 k =-0.3333-0.7500 0.0589 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0842 12.4641 k = 0.3333 0.7500 0.0589 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0842 12.4641 k = 0.7500-0.3333 0.0589 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0841 12.4641 k = 0.3333 0.0000 0.0000 ( 740 PWs) bands (ev): -4.9099 2.3029 3.6404 5.4460 9.0135 9.5704 9.8314 11.6194 k = 0.4167 0.0833 0.0000 ( 744 PWs) bands (ev): -4.3488 1.3384 2.9651 4.7535 9.2202 9.3454 10.6837 11.3124 k = 0.5000 0.1667 0.0000 ( 740 PWs) bands (ev): -3.5898 0.3873 2.5023 3.7546 8.8669 9.7427 10.2117 13.0209 k = 0.5833 0.2500 0.0000 ( 737 PWs) bands (ev): -2.6684 -0.6038 2.3081 2.9184 8.7013 9.1106 11.3588 14.2569 k =-0.0833 0.0000-0.4125 ( 732 PWs) bands (ev): -4.3483 1.5873 3.6927 3.9078 7.2499 8.8141 11.9990 12.2078 k = 0.0000-0.0833-0.4125 ( 732 PWs) bands (ev): -4.3483 1.5872 3.6927 3.9078 7.2499 8.8141 11.9990 12.2078 k =-0.1667 0.0000-0.4714 ( 738 PWs) bands (ev): -3.7818 0.5756 3.0699 3.8015 7.4700 9.2738 11.8564 12.1808 k = 0.0000-0.1667-0.4714 ( 738 PWs) bands (ev): -3.7818 0.5756 3.0699 3.8015 7.4699 9.2738 11.8564 12.1808 k = 0.0833-0.0833-0.4714 ( 747 PWs) bands (ev): -3.8710 0.8360 3.2184 3.6387 7.4256 8.5173 12.0247 13.1623 k =-0.2500-1.0000 0.1768 ( 735 PWs) bands (ev): -3.1692 -0.3329 2.5308 3.8387 7.5590 10.4572 11.6835 11.9155 k = 1.0000-0.2500 0.1768 ( 735 PWs) bands (ev): -3.1692 -0.3329 2.5309 3.8387 7.5590 10.4572 11.6835 11.9155 k =-0.1667-0.9167 0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k = 0.1667 0.9167 0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k = 0.9167-0.1667 0.1768 ( 740 PWs) bands (ev): -3.2748 0.0122 2.6410 3.4263 7.7602 9.0336 11.7303 13.5293 k = 0.6667 0.0000 0.1179 ( 735 PWs) bands (ev): -2.8536 -0.7372 2.1739 4.0152 7.7344 11.4309 11.6238 12.1257 k = 0.0000 0.6667 0.1179 ( 735 PWs) bands (ev): -2.8536 -0.7372 2.1739 4.0151 7.7344 11.4309 11.6238 12.1257 k =-0.2500-0.9167 0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4603 k = 0.2500 0.9167 0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k = 0.9167-0.2500 0.1179 ( 730 PWs) bands (ev): -2.6970 -0.6892 2.1290 3.4338 7.9139 10.3124 11.4392 13.4602 k = 0.1667 0.8333 0.1179 ( 737 PWs) bands (ev): -2.6684 -0.6038 2.3081 2.9184 8.7013 9.1106 11.3588 14.2568 k = 0.5833 0.0000 0.0589 ( 734 PWs) bands (ev): -3.2215 -0.2541 2.0595 4.3142 8.0508 11.3213 11.4029 13.1180 k = 0.0000 0.5833 0.0589 ( 734 PWs) bands (ev): -3.2215 -0.2541 2.0595 4.3142 8.0508 11.3213 11.4029 13.1180 k = 0.6667 0.0833 0.0589 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6284 8.1660 11.0520 12.0333 12.6959 k =-0.6667-0.0833 0.0589 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6284 8.1660 11.0521 12.0333 12.6959 k =-0.0833 0.6667 0.0589 ( 732 PWs) bands (ev): -2.6289 -0.7575 1.8463 3.6283 8.1660 11.0520 12.0333 12.6959 k =-0.2500-0.8333 0.0589 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0841 12.4641 k = 0.2500 0.8333 0.0589 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0842 12.4641 k = 0.8333-0.2500 0.0589 ( 732 PWs) bands (ev): -2.1554 -1.1029 2.0004 2.7668 9.0430 10.2995 11.0842 12.4641 k = 0.5000 0.0000 0.0000 ( 742 PWs) bands (ev): -3.8324 0.5552 2.3223 4.6989 8.4635 10.7871 11.1048 12.0817 k = 0.5833 0.0833 0.0000 ( 734 PWs) bands (ev): -3.1563 -0.1765 1.9324 3.9668 8.5496 10.6388 11.4891 12.8074 k = 0.6667 0.1667 0.0000 ( 730 PWs) bands (ev): -2.3837 -0.8753 1.8777 2.9874 9.3420 10.4774 10.9842 12.2149 k =-0.0833 0.0000-0.5303 ( 738 PWs) bands (ev): -3.4408 0.2322 3.1553 3.4898 6.9332 7.9061 13.5226 13.5891 k = 0.0000-0.0833-0.5303 ( 738 PWs) bands (ev): -3.4408 0.2322 3.1553 3.4898 6.9332 7.9061 13.5226 13.5891 k =-0.1667-1.0000 0.1179 ( 737 PWs) bands (ev): -2.8221 -0.5253 2.4425 3.4955 7.1100 8.7423 13.4076 13.4218 k = 1.0000-0.1667 0.1179 ( 737 PWs) bands (ev): -2.8221 -0.5253 2.4425 3.4954 7.1100 8.7424 13.4076 13.4218 k = 0.0833 0.9167 0.1179 ( 741 PWs) bands (ev): -2.8772 -0.4607 2.9390 3.1331 7.2603 7.7771 13.3906 14.7481 k = 0.7500 0.0000 0.0589 ( 732 PWs) bands (ev): -2.3641 -1.0065 1.8754 3.6464 7.2846 10.1719 13.0753 13.2402 k = 0.0000 0.7500 0.0589 ( 732 PWs) bands (ev): -2.3641 -1.0065 1.8754 3.6464 7.2846 10.1719 13.0752 13.2402 k =-0.1667-0.9167 0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.1667 0.9167 0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.9167-0.1667 0.0589 ( 737 PWs) bands (ev): -2.2590 -1.0952 2.3254 3.0896 7.5528 8.6653 13.0776 14.5351 k = 0.6667 0.0000 0.0000 ( 730 PWs) bands (ev): -2.6335 -0.7230 1.6771 3.9299 7.6055 11.8015 12.4526 13.3419 k = 0.7500 0.0833 0.0000 ( 735 PWs) bands (ev): -2.1107 -1.2044 1.8381 3.2833 7.7869 10.1788 12.6233 13.0125 k =-0.0833-1.0000 0.0589 ( 736 PWs) bands (ev): -2.3483 -1.1025 2.8889 3.2766 6.8237 7.3859 15.0064 15.0850 k = 1.0000-0.0833 0.0589 ( 736 PWs) bands (ev): -2.3483 -1.1025 2.8889 3.2766 6.8237 7.3859 15.0064 15.0850 k = 0.8333 0.0000 0.0000 ( 738 PWs) bands (ev): -1.9031 -1.4992 2.2340 3.3917 6.9826 8.5682 14.4651 14.9471 highest occupied, lowest unoccupied level (ev): 6.0028 6.6216 ! total energy = -19.25371572 Ry Harris-Foulkes estimate = -19.25371561 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = 4.99298377 Ry hartree contribution = 1.13739769 Ry xc contribution = -8.66521936 Ry ewald contribution = -16.71887781 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00002068 0.00001462 atom 2 type 1 force = 0.00000000 0.00002068 -0.00001462 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 5.03 0.00003420 0.00000000 0.00000000 5.03 0.00 0.00 0.00000000 0.00003423 -0.00000002 0.00 5.04 0.00 0.00000000 -0.00000002 0.00003421 0.00 0.00 5.03 Writing output data file silicon.save init_run : 3.14s CPU 3.61s WALL ( 1 calls) electrons : 42.72s CPU 48.06s WALL ( 1 calls) forces : 1.65s CPU 1.86s WALL ( 1 calls) stress : 5.29s CPU 6.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.92s WALL ( 1 calls) potinit : 0.22s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 32.48s CPU 36.23s WALL ( 5 calls) sum_band : 7.72s CPU 8.92s WALL ( 5 calls) v_of_rho : 0.63s CPU 0.72s WALL ( 5 calls) newd : 2.33s CPU 2.64s WALL ( 5 calls) mix_rho : 0.04s CPU 0.05s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.96s WALL ( 1547 calls) ccgdiagg : 26.77s CPU 28.82s WALL ( 595 calls) wfcrot : 6.13s CPU 6.53s WALL ( 476 calls) Called by *cgdiagg: h_psi : 27.27s CPU 29.23s WALL ( 13651 calls) s_psi : 2.42s CPU 2.61s WALL ( 26826 calls) cdiaghg : 0.05s CPU 0.05s WALL ( 476 calls) Called by h_psi: add_vuspsi : 1.35s CPU 1.46s WALL ( 13651 calls) General routines calbec : 4.71s CPU 5.08s WALL ( 27659 calls) cft3s : 17.39s CPU 18.72s WALL ( 38841 calls) interpolate : 0.07s CPU 0.09s WALL ( 10 calls) davcio : 0.23s CPU 2.17s WALL ( 2142 calls) Parallel routines PWSCF : 0m54.40s CPU time, 1m 3.07s WALL time This run was terminated on: 10:52:18 5Oct2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=