Program PWSCF v.4.2.1 starts on 5Oct2010 at 10:49:15 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= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 45 897 23311 24 299 4449 127 1229 bravais-lattice index = 0 lattice parameter (a_0) = 9.1312 a.u. unit-cell volume = 208.2261 (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)= 9.131160 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 0.273500 ) a(2) = ( 0.500000 -0.500000 0.273500 ) a(3) = ( 0.500000 0.500000 -0.273500 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 0.000000 1.000000 1.828154 ) b(2) = ( 1.000000 0.000000 1.828154 ) 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 0.0683750 ) 2 Si tau( 2) = ( 0.0000000 0.2500000 -0.0683750 ) number of k points= 476 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 745.0874 ( 23311 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 248.3626 ( 4449 G-vectors) smooth grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 576, 8) NL pseudopotentials 0.32 Mb ( 576, 36) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.18 Mb ( 23311) G-vector shells 0.01 Mb ( 1372) 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 3.38 secs Self-consistent Calculation iteration # 1 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 1.49E-04, avg # of iterations = 3.5 total cpu time spent up to now is 19.28 secs total energy = -19.13702972 Ry Harris-Foulkes estimate = -19.13650471 Ry estimated scf accuracy < 0.01079146 Ry iteration # 2 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 1.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.33 secs total energy = -19.13754001 Ry Harris-Foulkes estimate = -19.13745499 Ry estimated scf accuracy < 0.00095490 Ry iteration # 3 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 1.19E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33.75 secs total energy = -19.13757598 Ry Harris-Foulkes estimate = -19.13757592 Ry estimated scf accuracy < 0.00000263 Ry iteration # 4 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 3.29E-08, avg # of iterations = 4.9 total cpu time spent up to now is 44.11 secs total energy = -19.13759918 Ry Harris-Foulkes estimate = -19.13759934 Ry estimated scf accuracy < 0.00000050 Ry iteration # 5 ecut= 29.40 Ry beta=0.70 CG style diagonalization ethr = 6.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 51.13 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 541 PWs) bands (ev): -4.1544 6.9532 6.9533 7.2239 17.0054 18.1406 18.1406 18.7672 k = 0.0833 0.0833 0.0000 ( 545 PWs) bands (ev): -4.0691 5.5916 7.0310 8.2588 15.9489 17.5681 18.6757 18.8613 k = 0.1667 0.1667 0.0000 ( 555 PWs) bands (ev): -3.8137 4.0424 7.2640 8.9996 14.5076 16.4486 18.4555 18.8853 k = 0.2500 0.2500 0.0000 ( 557 PWs) bands (ev): -3.3890 2.5579 7.6519 9.5984 13.1282 15.2191 18.2067 18.5466 k = 0.3333 0.3333 0.0000 ( 559 PWs) bands (ev): -2.7964 1.1898 8.1940 10.2455 11.8617 14.0163 18.0042 18.2254 k = 0.4167 0.4167 0.0000 ( 567 PWs) bands (ev): -2.0382 -0.0393 8.8888 10.7272 11.0034 12.8966 17.8900 17.9979 k =-0.5000-0.5000 0.0000 ( 568 PWs) bands (ev): -1.1177 -1.1176 9.7344 9.7344 11.8878 11.8878 17.8852 17.8852 k = 0.0833 0.0000 0.1523 ( 549 PWs) bands (ev): -3.9686 6.2846 6.8882 8.2116 11.5349 15.9032 16.6491 17.8531 k = 0.1667 0.0833 0.1523 ( 552 PWs) bands (ev): -3.7984 4.9401 6.9144 9.1262 12.5129 14.8027 16.2661 17.3645 k = 0.2500 0.1667 0.1523 ( 556 PWs) bands (ev): -3.4585 3.4356 7.2143 9.7775 13.4609 14.2107 15.6614 16.6557 k = 0.3333 0.2500 0.1523 ( 561 PWs) bands (ev): -2.9502 2.0123 7.6783 10.3845 12.2140 14.7367 15.8112 16.1702 k = 0.4167 0.3333 0.1523 ( 559 PWs) bands (ev): -2.2753 0.7151 8.2974 10.9922 11.1157 13.7617 15.6044 16.2245 k = 0.5000 0.4167 0.1523 ( 564 PWs) bands (ev): -1.4364 -0.4377 9.0671 9.9820 11.8646 12.7802 15.4360 16.1248 k = 0.1667 0.0000 0.3047 ( 559 PWs) bands (ev): -3.4128 5.8321 6.8048 9.5583 12.6098 13.6271 14.2535 16.4676 k = 0.2500 0.0833 0.3047 ( 555 PWs) bands (ev): -3.1584 4.5926 6.7668 10.3729 12.9332 13.7268 13.9082 15.7033 k = 0.3333 0.1667 0.3047 ( 558 PWs) bands (ev): -2.7355 3.1623 7.1129 10.8800 12.2176 13.1027 14.6934 16.0837 k = 0.4167 0.2500 0.3047 ( 562 PWs) bands (ev): -2.1456 1.8143 7.6397 10.9186 11.5615 12.8694 14.3680 15.8406 k = 0.5000 0.3333 0.3047 ( 565 PWs) bands (ev): -1.3911 0.5959 8.3197 10.0585 11.5440 13.1274 14.1320 14.8946 k = 0.5833 0.4167 0.3047 ( 561 PWs) bands (ev): -0.4781 -0.4728 9.1328 9.1400 11.5446 13.4969 14.0680 14.3025 k = 0.0833-0.0833 0.3047 ( 550 PWs) bands (ev): -3.4977 6.1080 7.4899 8.7431 12.2066 14.1111 14.1772 16.6693 k = 0.2500 0.0000 0.4570 ( 552 PWs) bands (ev): -2.4912 5.7120 6.8647 9.9096 11.9264 12.3745 13.7350 15.3194 k = 0.3333 0.0833 0.4570 ( 551 PWs) bands (ev): -2.1543 4.5750 6.8212 9.5561 11.9476 12.7272 14.0665 14.9694 k = 0.4167 0.1667 0.4570 ( 559 PWs) bands (ev): -1.6507 3.2313 7.2005 9.1875 11.3189 13.1446 13.3824 16.1354 k = 0.5000 0.2500 0.4570 ( 559 PWs) bands (ev): -0.9824 1.9672 7.7382 8.9271 10.5051 12.6094 14.0054 16.4560 k = 0.5833 0.3333 0.4570 ( 565 PWs) bands (ev): -0.1527 0.8334 8.2722 8.8397 9.7436 12.3519 14.6966 15.8107 k = 0.0833-0.1667 0.4570 ( 551 PWs) bands (ev): -2.6599 5.9759 7.8074 9.7603 11.5845 11.9574 13.5249 15.0484 k = 0.3333 0.0000 0.6094 ( 549 PWs) bands (ev): -1.2123 5.8552 7.1342 7.5152 10.4087 12.6245 13.5952 14.5414 k = 0.4167 0.0833 0.6094 ( 555 PWs) bands (ev): -0.7961 4.8544 6.7877 7.3075 10.3638 13.0081 13.6559 14.6581 k = 0.5000 0.1667 0.6094 ( 560 PWs) bands (ev): -0.2162 3.6262 6.4421 7.6731 10.0600 12.1849 14.4620 15.5569 k = 0.5833 0.2500 0.6094 ( 565 PWs) bands (ev): 0.5241 2.4609 6.2176 8.2089 9.6723 11.4095 15.5308 16.4396 k = 0.6667 0.3333 0.6094 ( 565 PWs) bands (ev): 1.3969 1.4427 6.1416 8.5850 9.3658 11.1240 16.0760 16.9733 k = 0.0833-0.2500 0.6094 ( 549 PWs) bands (ev): -1.4628 6.1051 7.8149 8.3013 10.0285 12.2551 12.8764 14.4851 k = 0.1667-0.1667 0.6094 ( 552 PWs) bands (ev): -1.5464 6.1035 8.2652 8.7451 9.9257 11.4326 13.4252 13.6886 k = 0.4167 0.0000 0.7617 ( 559 PWs) bands (ev): 0.4029 4.6829 6.7146 7.5575 8.8872 11.2890 14.0092 14.8041 k = 0.5000 0.0833 0.7617 ( 560 PWs) bands (ev): 0.8874 4.1892 5.7697 7.6186 9.0916 11.8439 13.1427 15.7198 k = 0.5833 0.1667 0.7617 ( 558 PWs) bands (ev): 1.5227 3.7655 4.7197 7.8781 9.2379 11.7231 13.3761 16.6318 k = 0.6667 0.2500 0.7617 ( 564 PWs) bands (ev): 2.2811 3.1565 4.1311 8.0092 9.5611 10.9433 14.7276 16.2843 k = 0.0833-0.3333 0.7617 ( 554 PWs) bands (ev): 0.0771 5.2937 6.7834 7.7753 8.9911 11.4801 13.2304 14.9437 k = 0.1667-0.2500 0.7617 ( 556 PWs) bands (ev): -0.0864 5.9706 6.6487 7.1431 9.9320 12.1137 12.4893 13.6138 k =-0.5000 0.0000-0.9141 ( 552 PWs) bands (ev): 1.9871 2.8373 7.3232 7.8202 7.8995 10.7067 13.8647 14.8727 k =-0.4167 0.0833-0.9141 ( 558 PWs) bands (ev): 1.8421 3.1387 6.6620 7.4242 8.7932 11.1072 13.0718 15.7322 k =-0.3333 0.1667-0.9141 ( 560 PWs) bands (ev): 1.6592 3.7870 5.6070 7.3307 9.5945 11.6302 12.6334 15.6112 k =-0.2500 0.2500-0.9141 ( 563 PWs) bands (ev): 1.5909 4.5400 4.7154 7.2934 10.0749 11.2265 13.5868 14.4065 k = 0.1667 0.1667 0.3047 ( 556 PWs) bands (ev): -3.2431 4.5761 7.7139 9.4731 13.0600 13.7870 13.9945 16.4505 k = 0.2500 0.2500 0.3047 ( 557 PWs) bands (ev): -2.8197 3.1023 8.0844 10.0524 12.5261 13.3878 14.8184 15.6712 k = 0.3333 0.3333 0.3047 ( 567 PWs) bands (ev): -2.2291 1.7416 8.5963 10.6392 11.7679 13.0465 14.1223 14.7011 k = 0.4167 0.4167 0.3047 ( 567 PWs) bands (ev): -1.4735 0.5179 9.2387 10.7579 11.4920 12.7039 13.6452 13.8729 k = 0.5000 0.5000 0.3047 ( 564 PWs) bands (ev): -0.5562 -0.5562 9.9880 9.9880 12.1497 12.1497 13.5170 13.5170 k = 0.0000 0.0000 0.3047 ( 549 PWs) bands (ev): -3.5826 7.4149 7.4150 7.7601 14.3622 14.4188 16.6037 16.6038 k = 0.2500 0.1667 0.4570 ( 549 PWs) bands (ev): -2.3223 4.5035 8.0598 9.9565 11.4637 11.5794 14.8722 15.3894 k = 0.3333 0.2500 0.4570 ( 556 PWs) bands (ev): -1.8175 3.1008 8.4202 9.8241 11.1821 11.8089 14.0262 15.7074 k = 0.4167 0.3333 0.4570 ( 563 PWs) bands (ev): -1.1474 1.8179 8.8159 9.6405 10.9975 12.2960 13.0299 14.9696 k = 0.5000 0.4167 0.4570 ( 566 PWs) bands (ev): -0.3149 0.6757 9.0961 9.5377 11.0111 12.1208 13.1414 14.1181 k = 0.0000-0.0833 0.4570 ( 551 PWs) bands (ev): -2.8290 7.2716 7.7823 9.0795 11.9085 12.1896 12.6208 14.8294 k = 0.3333 0.1667 0.6094 ( 552 PWs) bands (ev): -1.0449 4.7403 7.4507 8.3370 9.9025 12.8621 13.8011 14.7286 k = 0.4167 0.2500 0.6094 ( 554 PWs) bands (ev): -0.4623 3.4309 7.1128 8.4180 10.0067 13.3323 13.5099 15.3118 k = 0.5000 0.3333 0.6094 ( 558 PWs) bands (ev): 0.2822 2.2380 6.8983 8.4122 10.4383 12.3202 14.1879 15.7785 k = 0.5833 0.4167 0.6094 ( 560 PWs) bands (ev): 1.1738 1.1953 6.8255 8.3958 10.8729 11.6922 14.6448 15.4946 k = 0.0000-0.1667 0.6094 ( 553 PWs) bands (ev): -1.7142 7.2477 8.0490 8.6830 10.0385 11.4689 12.4116 13.7125 k = 0.0833-0.0833 0.6094 ( 555 PWs) bands (ev): -1.7981 7.5205 8.4335 9.0926 9.8790 10.8274 12.7374 12.9774 k = 0.4167 0.1667 0.7617 ( 559 PWs) bands (ev): 0.5680 4.7138 5.6170 7.5216 9.5650 12.3546 14.1910 14.6193 k = 0.5000 0.2500 0.7617 ( 560 PWs) bands (ev): 1.2164 3.9350 4.8669 7.3111 10.1965 12.8915 14.0177 15.3936 k = 0.5833 0.3333 0.7617 ( 561 PWs) bands (ev): 2.0128 2.9495 4.6071 7.1947 10.8797 12.1209 15.1305 15.8781 k = 0.0000-0.2500 0.7617 ( 554 PWs) bands (ev): -0.2519 5.9323 7.7423 8.1338 8.4311 11.2285 12.1495 14.2376 k = 0.0833-0.1667 0.7617 ( 558 PWs) bands (ev): -0.4169 6.6718 7.4903 7.8972 9.1899 11.2184 11.8683 13.0320 k = 0.5000 0.1667 0.9141 ( 564 PWs) bands (ev): 2.1502 2.9864 6.1564 6.5910 9.7954 11.7368 14.0387 14.8642 k = 0.5833 0.2500 0.9141 ( 561 PWs) bands (ev): 2.1616 3.4344 5.2044 6.2701 10.7311 12.6356 13.5580 15.4933 k = 0.6667 0.3333 0.9141 ( 562 PWs) bands (ev): 2.1227 4.1023 4.3768 6.1875 11.2689 12.5038 14.2820 14.7916 k = 0.0000-0.3333 0.9141 ( 559 PWs) bands (ev): 1.4996 3.6355 6.8132 7.6727 8.5607 11.1183 11.9519 16.2551 k = 0.0833-0.2500 0.9141 ( 561 PWs) bands (ev): 1.2759 4.3204 6.0845 7.8577 8.8533 10.9531 12.0616 15.1249 k = 0.1667-0.1667 0.9141 ( 554 PWs) bands (ev): 1.1996 5.0934 5.2168 8.0468 8.9343 10.5696 13.0855 13.9602 k =-0.3333 0.2500-0.7617 ( 558 PWs) bands (ev): 0.4070 5.0316 5.8896 6.6758 10.6634 13.1900 13.3643 14.3064 k =-1.0000-0.4167-0.7617 ( 557 PWs) bands (ev): 1.3582 3.7446 5.8047 6.8889 9.4365 11.9547 12.0403 16.9150 k =-0.9167-0.3333-0.7617 ( 564 PWs) bands (ev): 1.9575 3.4435 5.0037 7.1046 9.1930 11.2495 12.9277 17.2825 k =-0.8333-0.2500-0.7617 ( 566 PWs) bands (ev): 2.5661 3.3235 4.1250 7.7148 8.5616 10.8869 14.2736 16.1170 k =-0.2500 0.2500-0.6094 ( 546 PWs) bands (ev): -1.1280 4.6875 8.0164 8.3179 10.1974 11.9318 14.5237 14.6159 k = 0.0000 0.5000-0.6094 ( 562 PWs) bands (ev): -0.3830 4.7274 6.2206 6.4704 10.4427 12.6580 13.2902 15.9928 k =-0.9167-0.4167-0.6094 ( 563 PWs) bands (ev): 0.1919 3.8869 5.9000 6.4669 9.7042 12.2064 14.1995 17.0230 k =-0.8333-0.3333-0.6094 ( 563 PWs) bands (ev): 0.9236 2.8144 5.6745 7.0222 8.7455 11.9322 15.5241 17.5248 k =-0.7500-0.2500-0.6094 ( 574 PWs) bands (ev): 1.7664 1.8434 5.5971 7.6812 7.9515 11.8426 16.7241 17.0139 k = 0.0000 0.4167-0.4570 ( 554 PWs) bands (ev): -1.8190 4.4166 5.8150 9.0339 11.4740 13.7154 14.3930 14.7691 k = 0.0833 0.5000-0.4570 ( 559 PWs) bands (ev): -1.3180 3.4442 5.8485 8.5931 10.3888 13.6714 15.0208 15.9041 k =-0.8333-0.4167-0.4570 ( 563 PWs) bands (ev): -0.6537 2.2536 6.3694 8.2480 9.3127 13.4338 15.7862 17.1104 k =-0.7500-0.3333-0.4570 ( 566 PWs) bands (ev): 0.1694 1.1444 7.0681 7.8282 8.5868 13.2963 16.4816 17.5903 k = 0.0000 0.3333-0.3047 ( 557 PWs) bands (ev): -2.9049 4.3708 5.7065 11.1762 12.4514 13.2603 14.5572 15.7452 k = 0.0833 0.4167-0.3047 ( 563 PWs) bands (ev): -2.4834 3.3038 5.6920 10.8413 11.6339 13.5742 15.3838 16.3287 k = 0.1667 0.5000-0.3047 ( 565 PWs) bands (ev): -1.8957 2.0234 6.1639 9.7793 11.2519 14.1344 15.2396 17.4483 k =-0.7500-0.4167-0.3047 ( 562 PWs) bands (ev): -1.1446 0.8269 6.8456 8.6805 11.0496 14.7649 15.1206 16.6663 k =-0.6667-0.3333-0.3047 ( 562 PWs) bands (ev): -0.2399 -0.2291 7.6820 7.7010 10.9819 14.9492 15.4285 16.0362 k = 0.0000 0.2500-0.1523 ( 560 PWs) bands (ev): -3.6285 4.6668 5.8886 10.3420 13.1665 13.6030 15.7815 17.7213 k = 0.0833 0.3333-0.1523 ( 560 PWs) bands (ev): -3.2894 3.5082 5.8404 11.2403 12.2255 14.5192 15.3399 17.5603 k = 0.1667 0.4167-0.1523 ( 564 PWs) bands (ev): -2.7822 2.1447 6.2505 10.8788 11.9244 14.7228 16.5189 16.9158 k = 0.2500 0.5000-0.1523 ( 565 PWs) bands (ev): -2.1090 0.8661 6.8644 9.6657 12.5429 14.3918 16.0766 17.1081 k =-0.6667-0.4167-0.1523 ( 564 PWs) bands (ev): -1.2729 -0.2785 7.6459 8.5828 13.0877 14.0989 15.4953 17.0389 k = 0.0000 0.1667 0.0000 ( 546 PWs) bands (ev): -3.9840 5.3089 6.3180 9.1391 15.0055 18.2558 18.2797 18.5677 k = 0.0833 0.2500 0.0000 ( 556 PWs) bands (ev): -3.7288 4.0583 6.2745 10.0427 13.3538 13.5779 17.2399 18.5679 k = 0.1667 0.3333 0.0000 ( 559 PWs) bands (ev): -3.3045 2.6181 6.6275 10.7072 12.1854 15.1988 16.1167 18.2865 k = 0.2500 0.4167 0.0000 ( 565 PWs) bands (ev): -2.7127 1.2628 7.1688 10.9000 11.3641 14.9946 17.1060 17.9563 k = 0.3333 0.5000 0.0000 ( 565 PWs) bands (ev): -1.9555 0.0390 7.8738 9.7459 12.1085 13.9327 17.5623 17.7146 k =-0.5833-0.4167 0.0000 ( 564 PWs) bands (ev): -1.0366 -1.0366 8.7348 8.7348 12.9651 12.9651 17.5892 17.5892 k = 0.3333 0.3333 0.6094 ( 557 PWs) bands (ev): -0.5446 3.3621 7.7860 7.9617 10.6854 12.4707 14.5111 15.0069 k = 0.4167 0.4167 0.6094 ( 559 PWs) bands (ev): 0.2013 2.1624 7.6422 7.7235 11.3568 12.8823 13.5932 14.7042 k = 0.5000 0.5000 0.6094 ( 556 PWs) bands (ev): 1.1056 1.1056 7.6171 7.6171 12.1789 12.1789 14.0249 14.0250 k = 0.0000 0.0000 0.6094 ( 548 PWs) bands (ev): -1.8821 8.4832 8.4833 9.0196 9.9141 10.3800 12.6878 12.6879 k = 0.4167 0.3333 0.7617 ( 556 PWs) bands (ev): 1.0603 3.8979 5.5065 6.3717 11.4253 13.9650 14.1896 14.8732 k = 0.5000 0.4167 0.7617 ( 556 PWs) bands (ev): 1.8680 2.8215 5.3326 6.2192 12.2240 13.3753 14.5868 15.5128 k = 0.0000-0.0833 0.7617 ( 556 PWs) bands (ev): -0.5825 7.3813 7.9147 8.3796 8.6616 10.7834 11.7774 12.3692 k = 0.5000 0.3333 0.9141 ( 560 PWs) bands (ev): 2.6313 3.3950 4.7807 5.4062 11.8219 13.7638 14.5873 14.6093 k = 0.5833 0.4167 0.9141 ( 552 PWs) bands (ev): 2.7558 3.7535 4.2467 5.1645 12.4578 13.8472 14.8561 15.0706 k = 0.0000-0.1667 0.9141 ( 562 PWs) bands (ev): 1.0407 4.9999 6.3677 7.4373 8.5224 11.0895 12.0527 14.3240 k = 0.0833-0.0833 0.9141 ( 570 PWs) bands (ev): 0.9616 5.7263 5.8347 7.7669 7.9208 11.1974 12.7879 13.3934 k = 0.0000-0.2500 1.0664 ( 565 PWs) bands (ev): 2.4200 3.3138 5.1775 6.3683 8.4695 11.7838 12.9752 16.7892 k = 0.0833-0.1667 1.0664 ( 565 PWs) bands (ev): 2.6156 3.6942 4.5464 6.7185 7.5395 11.9528 13.9739 15.6598 k =-1.0000-0.3333-0.6094 ( 567 PWs) bands (ev): 0.7578 3.9078 5.5078 5.6931 8.6386 12.9241 14.2689 18.1433 k =-0.9167-0.2500-0.6094 ( 565 PWs) bands (ev): 1.4729 3.2341 5.2839 5.8743 7.5583 13.0939 15.2746 18.0216 k =-0.8333-0.1667-0.6094 ( 566 PWs) bands (ev): 2.2590 2.3837 5.2048 6.5106 6.6965 13.0790 16.3508 17.1229 k = 0.0000 0.5833-0.4570 ( 565 PWs) bands (ev): -0.8213 3.4277 4.9447 8.0882 9.1808 14.4103 15.7776 16.7202 k =-0.9167-0.3333-0.4570 ( 567 PWs) bands (ev): -0.1643 2.6227 5.1051 7.5199 8.2457 14.5640 16.6806 17.8197 k =-0.8333-0.2500-0.4570 ( 566 PWs) bands (ev): 0.6458 1.5940 5.7767 6.6475 7.9073 14.5136 17.7957 18.4430 k = 0.0000 0.5000-0.3047 ( 563 PWs) bands (ev): -2.0644 3.2140 4.7043 9.6642 11.1374 14.8965 16.2766 16.7018 k = 0.0833 0.5833-0.3047 ( 566 PWs) bands (ev): -1.4809 2.3167 4.8019 8.4152 10.7786 15.9088 16.2985 18.0327 k =-0.8333-0.3333-0.3047 ( 565 PWs) bands (ev): -0.7366 1.1973 5.4200 7.2670 10.5594 16.1969 16.7328 18.4438 k =-0.7500-0.2500-0.3047 ( 568 PWs) bands (ev): 0.1530 0.1699 6.2473 6.2725 10.4857 16.1540 17.2849 18.0167 k = 0.0000 0.4167-0.1523 ( 564 PWs) bands (ev): -2.9517 3.3465 4.7907 10.7785 12.5185 14.9435 15.5081 18.0754 k = 0.0833 0.5000-0.1523 ( 566 PWs) bands (ev): -2.4470 2.3606 4.8254 9.4209 13.1233 14.8995 17.1158 18.1058 k = 0.1667 0.5833-0.1523 ( 568 PWs) bands (ev): -1.7777 1.1557 5.3733 8.1817 13.2563 15.2358 17.6108 18.1673 k =-0.7500-0.3333-0.1523 ( 568 PWs) bands (ev): -0.9478 0.0353 6.1424 7.0842 13.2435 15.7624 16.9428 18.0409 k = 0.0000 0.3333 0.0000 ( 556 PWs) bands (ev): -3.4744 3.8325 5.1947 11.4053 12.1300 17.4601 18.0132 18.6950 k = 0.0833 0.4167 0.0000 ( 566 PWs) bands (ev): -3.0516 2.7594 5.1772 10.7132 12.3672 15.6900 16.8751 18.5323 k = 0.1667 0.5000 0.0000 ( 568 PWs) bands (ev): -2.4619 1.4726 5.6546 9.4067 13.1075 16.1758 17.1208 17.9856 k = 0.2500 0.5833 0.0000 ( 571 PWs) bands (ev): -1.7082 0.2708 6.3475 8.2355 13.8353 15.4048 17.2171 17.5408 k =-0.6667-0.3333 0.0000 ( 562 PWs) bands (ev): -0.7948 -0.7948 7.2124 7.2124 14.6068 14.6068 17.2938 17.2938 k = 0.5000 0.5000 0.9141 ( 556 PWs) bands (ev): 3.3556 3.3556 4.4568 4.4568 13.5630 13.5630 15.4451 15.4452 k = 0.0000 0.0000 0.9141 ( 576 PWs) bands (ev): 0.8819 6.1437 6.2826 7.3389 7.3389 12.1313 12.6895 12.6895 k = 0.0000-0.0833 1.0664 ( 566 PWs) bands (ev): 2.5521 4.3162 4.8841 6.0926 6.5864 13.0844 13.9829 14.8903 k = 0.0000-0.1667 1.2188 ( 564 PWs) bands (ev): 2.1507 3.4189 5.0643 5.2122 6.4655 14.1545 15.3875 17.5355 k = 0.0833-0.0833 1.2188 ( 560 PWs) bands (ev): 2.7977 3.0115 4.9743 5.4622 5.6894 14.4400 16.1159 16.7143 k =-1.0000-0.2500-0.4570 ( 571 PWs) bands (ev): 0.4793 2.7616 4.3418 6.4969 7.7341 15.5261 16.9169 18.9865 k =-0.9167-0.1667-0.4570 ( 566 PWs) bands (ev): 1.2605 2.1260 4.6467 5.4766 7.5367 15.8129 17.8628 18.9652 k = 0.0000 0.6667-0.3047 ( 560 PWs) bands (ev): -0.9045 2.3783 3.9500 7.1209 10.4143 17.1008 17.5651 18.3239 k =-0.9167-0.2500-0.3047 ( 562 PWs) bands (ev): -0.1732 1.6512 4.1875 5.9581 10.1906 17.3838 18.5232 19.3116 k =-0.8333-0.1667-0.3047 ( 566 PWs) bands (ev): 0.6852 0.7096 4.9490 4.9708 10.1154 17.3981 19.0296 19.7716 k = 0.0000 0.5833-0.1523 ( 566 PWs) bands (ev): -1.9465 2.3438 3.8962 8.0403 13.2316 15.9426 18.1760 18.5317 k = 0.0833 0.6667-0.1523 ( 566 PWs) bands (ev): -1.2842 1.5292 4.0617 6.7888 13.0651 16.8584 18.6038 19.5253 k =-0.8333-0.2500-0.1523 ( 566 PWs) bands (ev): -0.4670 0.4892 4.7608 5.6885 12.9557 17.4612 18.6519 19.1130 k = 0.0000 0.5000 0.0000 ( 570 PWs) bands (ev): -2.6312 2.6672 4.1795 9.2764 13.7431 16.6266 17.4811 19.3781 k = 0.0833 0.5833 0.0000 ( 569 PWs) bands (ev): -2.0457 1.7662 4.2760 7.9549 14.6165 16.2452 17.3217 19.2019 k = 0.1667 0.6667 0.0000 ( 568 PWs) bands (ev): -1.2988 0.6423 4.8995 6.7743 15.1763 15.9003 17.4685 18.5336 k =-0.7500-0.2500 0.0000 ( 566 PWs) bands (ev): -0.3975 -0.3975 5.7497 5.7498 15.5710 15.5710 17.8937 17.8937 k = 0.0000 0.0000 1.2188 ( 560 PWs) bands (ev): 3.0950 3.4148 4.9144 4.9145 5.2181 15.4930 16.0366 16.0367 k = 0.0000-0.0833 1.3711 ( 567 PWs) bands (ev): 1.9546 2.4302 4.0354 4.4933 7.3618 16.8854 17.9487 18.6186 k =-1.0000-0.1667-0.3047 ( 560 PWs) bands (ev): 0.5299 1.8734 3.4876 4.8049 9.9649 18.2925 19.5968 19.9560 k =-0.9167-0.0833-0.3047 ( 564 PWs) bands (ev): 1.2987 1.3341 3.8700 3.8820 9.8891 18.5504 20.1588 20.2780 k = 0.0000 0.7500-0.1523 ( 565 PWs) bands (ev): -0.6351 1.6695 3.2812 5.5348 12.8342 17.9788 19.1613 20.3948 k =-0.9167-0.1667-0.1523 ( 561 PWs) bands (ev): 0.1540 1.0264 3.5939 4.4493 12.7063 18.2296 19.9497 20.6566 k = 0.0000 0.6667 0.0000 ( 560 PWs) bands (ev): -1.4674 1.8264 3.4184 6.6246 15.3323 15.9747 17.9945 20.3034 k = 0.0833 0.7500 0.0000 ( 566 PWs) bands (ev): -0.7334 1.0971 3.6561 5.4431 15.5083 15.7438 18.7763 20.1920 k =-0.8333-0.1667 0.0000 ( 564 PWs) bands (ev): 0.1402 0.1402 4.4341 4.4341 15.5979 15.5979 19.5296 19.5296 k = 0.0000 0.0000 1.5235 ( 560 PWs) bands (ev): 1.6805 1.7281 3.3322 3.3322 9.8131 19.1435 20.2925 20.2926 k =-1.0000-0.0833-0.1523 ( 567 PWs) bands (ev): 0.8579 1.3308 2.9697 3.4368 12.5730 18.3159 21.1104 21.5310 k = 0.0000 0.8333 0.0000 ( 552 PWs) bands (ev): -0.0278 1.3185 2.9528 4.2774 15.4832 15.5674 20.2032 21.3698 k =-0.9167-0.0833 0.0000 ( 560 PWs) bands (ev): 0.7607 0.7607 3.3421 3.3421 15.4792 15.4792 21.1748 21.1749 k =-1.0000-1.0000-1.8282 ( 564 PWs) bands (ev): 1.1486 1.1486 2.7964 2.7964 15.4294 15.4294 22.0314 22.0314 k = 0.0000 0.0833-0.1523 ( 549 PWs) bands (ev): -3.9686 6.2847 6.8881 8.2117 11.5349 15.9032 16.6491 17.8531 k = 0.0000-0.0833-0.1523 ( 549 PWs) bands (ev): -3.9686 6.2847 6.8881 8.2117 11.5349 15.9032 16.6491 17.8531 k = 0.0833 0.1667-0.1523 ( 552 PWs) bands (ev): -3.7984 4.9401 6.9143 9.1262 12.5129 14.8027 16.2661 17.3646 k =-0.0833-0.1667-0.1523 ( 552 PWs) bands (ev): -3.7984 4.9401 6.9143 9.1262 12.5129 14.8027 16.2661 17.3645 k =-0.1667 0.0833-0.1523 ( 552 PWs) bands (ev): -3.7984 4.9401 6.9144 9.1262 12.5129 14.8027 16.2661 17.3645 k = 0.1667 0.2500-0.1523 ( 556 PWs) bands (ev): -3.4585 3.4356 7.2143 9.7775 13.4608 14.2107 15.6614 16.6557 k =-0.1667-0.2500-0.1523 ( 556 PWs) bands (ev): -3.4585 3.4356 7.2143 9.7775 13.4609 14.2107 15.6614 16.6557 k =-0.2500 0.1667-0.1523 ( 556 PWs) bands (ev): -3.4585 3.4356 7.2144 9.7775 13.4608 14.2107 15.6614 16.6557 k = 0.2500 0.3333-0.1523 ( 561 PWs) bands (ev): -2.9502 2.0123 7.6783 10.3845 12.2140 14.7367 15.8112 16.1702 k =-0.2500-0.3333-0.1523 ( 561 PWs) bands (ev): -2.9502 2.0123 7.6783 10.3845 12.2140 14.7367 15.8112 16.1702 k =-0.3333 0.2500-0.1523 ( 561 PWs) bands (ev): -2.9502 2.0123 7.6783 10.3845 12.2140 14.7367 15.8112 16.1702 k = 0.3333 0.4167-0.1523 ( 559 PWs) bands (ev): -2.2753 0.7151 8.2974 10.9922 11.1157 13.7617 15.6043 16.2245 k =-0.3333-0.4167-0.1523 ( 559 PWs) bands (ev): -2.2753 0.7151 8.2974 10.9922 11.1157 13.7617 15.6044 16.2245 k =-0.4167 0.3333-0.1523 ( 559 PWs) bands (ev): -2.2753 0.7151 8.2974 10.9922 11.1157 13.7617 15.6044 16.2245 k = 0.4167 0.5000-0.1523 ( 564 PWs) bands (ev): -1.4364 -0.4377 9.0671 9.9820 11.8646 12.7802 15.4360 16.1248 k =-0.4167-0.5000-0.1523 ( 564 PWs) bands (ev): -1.4364 -0.4377 9.0671 9.9820 11.8646 12.7802 15.4360 16.1248 k =-0.5000 0.4167-0.1523 ( 564 PWs) bands (ev): -1.4364 -0.4377 9.0671 9.9820 11.8646 12.7802 15.4360 16.1248 k = 0.0000 0.1667-0.3047 ( 559 PWs) bands (ev): -3.4128 5.8321 6.8048 9.5583 12.6098 13.6271 14.2535 16.4677 k = 0.0000-0.1667-0.3047 ( 559 PWs) bands (ev): -3.4128 5.8321 6.8048 9.5583 12.6098 13.6271 14.2535 16.4676 k = 0.0833 0.2500-0.3047 ( 555 PWs) bands (ev): -3.1584 4.5926 6.7668 10.3729 12.9332 13.7268 13.9082 15.7033 k =-0.0833-0.2500-0.3047 ( 555 PWs) bands (ev): -3.1585 4.5926 6.7668 10.3729 12.9332 13.7268 13.9082 15.7033 k =-0.2500 0.0833-0.3047 ( 555 PWs) bands (ev): -3.1584 4.5926 6.7668 10.3729 12.9332 13.7268 13.9083 15.7033 k = 0.1667 0.3333-0.3047 ( 558 PWs) bands (ev): -2.7355 3.1623 7.1129 10.8800 12.2176 13.1028 14.6934 16.0837 k =-0.1667-0.3333-0.3047 ( 558 PWs) bands (ev): -2.7355 3.1623 7.1129 10.8800 12.2177 13.1027 14.6934 16.0836 k =-0.3333 0.1667-0.3047 ( 558 PWs) bands (ev): -2.7355 3.1623 7.1129 10.8800 12.2176 13.1027 14.6934 16.0836 k = 0.2500 0.4167-0.3047 ( 562 PWs) bands (ev): -2.1456 1.8143 7.6397 10.9186 11.5615 12.8694 14.3680 15.8406 k =-0.2500-0.4167-0.3047 ( 562 PWs) bands (ev): -2.1456 1.8143 7.6397 10.9185 11.5615 12.8694 14.3680 15.8406 k =-0.4167 0.2500-0.3047 ( 562 PWs) bands (ev): -2.1456 1.8143 7.6397 10.9186 11.5615 12.8694 14.3680 15.8406 k = 0.3333 0.5000-0.3047 ( 565 PWs) bands (ev): -1.3911 0.5959 8.3197 10.0585 11.5440 13.1274 14.1320 14.8946 k =-0.3333-0.5000-0.3047 ( 565 PWs) bands (ev): -1.3911 0.5959 8.3197 10.0585 11.5440 13.1274 14.1320 14.8946 k =-0.5000 0.3333-0.3047 ( 565 PWs) bands (ev): -1.3911 0.5959 8.3197 10.0585 11.5440 13.1274 14.1320 14.8947 k =-0.4167-0.5833-0.3047 ( 561 PWs) bands (ev): -0.4781 -0.4728 9.1328 9.1400 11.5446 13.4969 14.0680 14.3025 k = 0.0833-0.0833-0.3047 ( 550 PWs) bands (ev): -3.4977 6.1081 7.4899 8.7431 12.2066 14.1111 14.1772 16.6693 k = 0.0000 0.2500-0.4570 ( 552 PWs) bands (ev): -2.4912 5.7120 6.8646 9.9096 11.9264 12.3745 13.7350 15.3194 k = 0.0000-0.2500-0.4570 ( 552 PWs) bands (ev): -2.4912 5.7120 6.8646 9.9096 11.9264 12.3745 13.7350 15.3194 k = 0.0833 0.3333-0.4570 ( 551 PWs) bands (ev): -2.1543 4.5750 6.8212 9.5561 11.9476 12.7272 14.0665 14.9694 k =-0.0833-0.3333-0.4570 ( 551 PWs) bands (ev): -2.1543 4.5750 6.8212 9.5561 11.9477 12.7272 14.0664 14.9694 k =-0.3333 0.0833-0.4570 ( 551 PWs) bands (ev): -2.1543 4.5750 6.8212 9.5561 11.9476 12.7272 14.0665 14.9694 k = 0.1667 0.4167-0.4570 ( 559 PWs) bands (ev): -1.6507 3.2313 7.2005 9.1875 11.3189 13.1446 13.3824 16.1355 k =-0.1667-0.4167-0.4570 ( 559 PWs) bands (ev): -1.6507 3.2313 7.2005 9.1874 11.3189 13.1446 13.3824 16.1355 k =-0.4167 0.1667-0.4570 ( 559 PWs) bands (ev): -1.6507 3.2313 7.2005 9.1875 11.3189 13.1446 13.3824 16.1355 k = 0.2500 0.5000-0.4570 ( 559 PWs) bands (ev): -0.9824 1.9672 7.7382 8.9271 10.5051 12.6094 14.0055 16.4560 k =-0.2500-0.5000-0.4570 ( 559 PWs) bands (ev): -0.9824 1.9672 7.7382 8.9271 10.5051 12.6094 14.0055 16.4560 k =-0.5000 0.2500-0.4570 ( 559 PWs) bands (ev): -0.9824 1.9672 7.7382 8.9271 10.5051 12.6094 14.0054 16.4560 k = 0.3333 0.5833-0.4570 ( 565 PWs) bands (ev): -0.1527 0.8334 8.2722 8.8397 9.7436 12.3519 14.6966 15.8107 k =-0.3333-0.5833-0.4570 ( 565 PWs) bands (ev): -0.1527 0.8334 8.2722 8.8397 9.7437 12.3519 14.6966 15.8107 k =-0.5833 0.3333-0.4570 ( 565 PWs) bands (ev): -0.1527 0.8334 8.2722 8.8397 9.7436 12.3519 14.6966 15.8107 k =-0.1667 0.0833-0.4570 ( 551 PWs) bands (ev): -2.6599 5.9758 7.8074 9.7603 11.5846 11.9574 13.5249 15.0484 k = 0.1667-0.0833-0.4570 ( 551 PWs) bands (ev): -2.6599 5.9758 7.8074 9.7603 11.5846 11.9574 13.5249 15.0484 k =-0.0833-0.1667-0.4570 ( 551 PWs) bands (ev): -2.6599 5.9759 7.8074 9.7603 11.5846 11.9574 13.5249 15.0484 k = 0.0000 0.3333-0.6094 ( 549 PWs) bands (ev): -1.2123 5.8552 7.1341 7.5152 10.4087 12.6245 13.5952 14.5414 k = 0.0000-0.3333-0.6094 ( 549 PWs) bands (ev): -1.2123 5.8552 7.1341 7.5152 10.4087 12.6245 13.5952 14.5414 k = 0.0833 0.4167-0.6094 ( 555 PWs) bands (ev): -0.7961 4.8544 6.7877 7.3074 10.3638 13.0081 13.6559 14.6582 k =-0.0833-0.4167-0.6094 ( 555 PWs) bands (ev): -0.7961 4.8544 6.7877 7.3074 10.3638 13.0081 13.6559 14.6582 k =-0.4167 0.0833-0.6094 ( 555 PWs) bands (ev): -0.7961 4.8544 6.7877 7.3075 10.3638 13.0081 13.6559 14.6581 k = 0.1667 0.5000-0.6094 ( 560 PWs) bands (ev): -0.2162 3.6262 6.4421 7.6731 10.0600 12.1850 14.4620 15.5570 k =-0.1667-0.5000-0.6094 ( 560 PWs) bands (ev): -0.2162 3.6263 6.4421 7.6731 10.0600 12.1849 14.4620 15.5570 k =-0.5000 0.1667-0.6094 ( 560 PWs) bands (ev): -0.2162 3.6262 6.4421 7.6731 10.0600 12.1849 14.4620 15.5569 k = 0.2500 0.5833-0.6094 ( 565 PWs) bands (ev): 0.5241 2.4609 6.2176 8.2089 9.6723 11.4095 15.5308 16.4396 k =-0.2500-0.5833-0.6094 ( 565 PWs) bands (ev): 0.5241 2.4609 6.2176 8.2089 9.6723 11.4095 15.5308 16.4396 k =-0.5833 0.2500-0.6094 ( 565 PWs) bands (ev): 0.5241 2.4609 6.2176 8.2089 9.6723 11.4095 15.5308 16.4397 k =-0.3333-0.6667-0.6094 ( 565 PWs) bands (ev): 1.3969 1.4427 6.1416 8.5850 9.3658 11.1240 16.0760 16.9733 k =-0.2500 0.0833-0.6094 ( 549 PWs) bands (ev): -1.4628 6.1051 7.8150 8.3013 10.0284 12.2551 12.8764 14.4850 k = 0.2500-0.0833-0.6094 ( 549 PWs) bands (ev): -1.4628 6.1051 7.8150 8.3013 10.0285 12.2551 12.8764 14.4850 k =-0.0833-0.2500-0.6094 ( 549 PWs) bands (ev): -1.4628 6.1051 7.8149 8.3013 10.0285 12.2551 12.8764 14.4850 k = 0.1667-0.1667-0.6094 ( 552 PWs) bands (ev): -1.5464 6.1035 8.2652 8.7451 9.9257 11.4326 13.4252 13.6886 k = 0.0000 0.4167-0.7617 ( 559 PWs) bands (ev): 0.4029 4.6829 6.7146 7.5574 8.8873 11.2890 14.0093 14.8041 k = 0.0000-0.4167-0.7617 ( 559 PWs) bands (ev): 0.4029 4.6829 6.7146 7.5574 8.8873 11.2890 14.0092 14.8042 k = 0.0833 0.5000-0.7617 ( 560 PWs) bands (ev): 0.8874 4.1892 5.7697 7.6185 9.0916 11.8439 13.1427 15.7199 k =-0.0833-0.5000-0.7617 ( 560 PWs) bands (ev): 0.8874 4.1892 5.7697 7.6185 9.0916 11.8439 13.1427 15.7199 k =-0.5000 0.0833-0.7617 ( 560 PWs) bands (ev): 0.8874 4.1892 5.7698 7.6186 9.0916 11.8439 13.1427 15.7198 k = 0.1667 0.5833-0.7617 ( 558 PWs) bands (ev): 1.5227 3.7656 4.7197 7.8781 9.2379 11.7231 13.3761 16.6318 k =-0.1667-0.5833-0.7617 ( 558 PWs) bands (ev): 1.5227 3.7656 4.7197 7.8781 9.2379 11.7231 13.3761 16.6319 k =-0.5833 0.1667-0.7617 ( 558 PWs) bands (ev): 1.5227 3.7655 4.7197 7.8782 9.2379 11.7231 13.3761 16.6318 k = 0.2500 0.6667-0.7617 ( 564 PWs) bands (ev): 2.2811 3.1566 4.1311 8.0092 9.5611 10.9433 14.7276 16.2843 k =-0.2500-0.6667-0.7617 ( 564 PWs) bands (ev): 2.2811 3.1566 4.1311 8.0092 9.5611 10.9433 14.7276 16.2843 k =-0.6667 0.2500-0.7617 ( 564 PWs) bands (ev): 2.2811 3.1565 4.1311 8.0092 9.5611 10.9433 14.7276 16.2843 k =-0.3333 0.0833-0.7617 ( 554 PWs) bands (ev): 0.0771 5.2936 6.7834 7.7753 8.9911 11.4801 13.2304 14.9437 k = 0.3333-0.0833-0.7617 ( 554 PWs) bands (ev): 0.0771 5.2936 6.7834 7.7753 8.9912 11.4801 13.2304 14.9437 k =-0.0833-0.3333-0.7617 ( 554 PWs) bands (ev): 0.0771 5.2937 6.7834 7.7753 8.9911 11.4801 13.2304 14.9438 k =-0.2500 0.1667-0.7617 ( 556 PWs) bands (ev): -0.0864 5.9706 6.6488 7.1431 9.9320 12.1137 12.4893 13.6138 k = 0.2500-0.1667-0.7617 ( 556 PWs) bands (ev): -0.0864 5.9706 6.6488 7.1431 9.9321 12.1137 12.4893 13.6138 k =-0.1667-0.2500-0.7617 ( 556 PWs) bands (ev): -0.0864 5.9706 6.6487 7.1431 9.9320 12.1137 12.4893 13.6138 k = 0.0000-0.5000 0.9141 ( 552 PWs) bands (ev): 1.9871 2.8373 7.3233 7.8201 7.8995 10.7067 13.8647 14.8727 k = 0.0000 0.5000 0.9141 ( 552 PWs) bands (ev): 1.9871 2.8373 7.3233 7.8201 7.8996 10.7067 13.8647 14.8728 k = 0.0833-0.4167 0.9141 ( 558 PWs) bands (ev): 1.8421 3.1387 6.6620 7.4242 8.7932 11.1072 13.0719 15.7322 k =-0.0833 0.4167 0.9141 ( 558 PWs) bands (ev): 1.8420 3.1387 6.6620 7.4242 8.7932 11.1072 13.0718 15.7322 k = 0.4167 0.0833 0.9141 ( 558 PWs) bands (ev): 1.8421 3.1387 6.6620 7.4242 8.7932 11.1072 13.0718 15.7322 k = 0.1667-0.3333 0.9141 ( 560 PWs) bands (ev): 1.6592 3.7870 5.6070 7.3307 9.5945 11.6302 12.6334 15.6112 k =-0.1667 0.3333 0.9141 ( 560 PWs) bands (ev): 1.6592 3.7871 5.6070 7.3307 9.5945 11.6302 12.6334 15.6112 k = 0.3333 0.1667 0.9141 ( 560 PWs) bands (ev): 1.6592 3.7870 5.6070 7.3307 9.5945 11.6302 12.6334 15.6112 k =-0.2500 0.2500 0.9141 ( 563 PWs) bands (ev): 1.5909 4.5401 4.7154 7.2934 10.0749 11.2265 13.5868 14.4065 k = 0.1667 0.1667-0.3047 ( 556 PWs) bands (ev): -3.2431 4.5761 7.7139 9.4731 13.0600 13.7870 13.9945 16.4505 k = 0.2500 0.2500-0.3047 ( 557 PWs) bands (ev): -2.8197 3.1023 8.0844 10.0524 12.5261 13.3878 14.8184 15.6712 k = 0.3333 0.3333-0.3047 ( 567 PWs) bands (ev): -2.2291 1.7416 8.5963 10.6392 11.7679 13.0465 14.1223 14.7011 k = 0.4167 0.4167-0.3047 ( 567 PWs) bands (ev): -1.4735 0.5179 9.2387 10.7579 11.4919 12.7039 13.6452 13.8729 k = 0.1667 0.2500-0.4570 ( 549 PWs) bands (ev): -2.3223 4.5035 8.0598 9.9565 11.4637 11.5794 14.8721 15.3894 k =-0.1667-0.2500-0.4570 ( 549 PWs) bands (ev): -2.3223 4.5035 8.0598 9.9565 11.4637 11.5794 14.8722 15.3893 k =-0.2500 0.1667-0.4570 ( 549 PWs) bands (ev): -2.3223 4.5035 8.0598 9.9565 11.4636 11.5794 14.8722 15.3894 k = 0.2500 0.3333-0.4570 ( 556 PWs) bands (ev): -1.8175 3.1008 8.4202 9.8241 11.1821 11.8089 14.0262 15.7074 k =-0.2500-0.3333-0.4570 ( 556 PWs) bands (ev): -1.8175 3.1008 8.4202 9.8241 11.1821 11.8090 14.0262 15.7074 k =-0.3333 0.2500-0.4570 ( 556 PWs) bands (ev): -1.8175 3.1008 8.4202 9.8241 11.1820 11.8089 14.0262 15.7074 k = 0.3333 0.4167-0.4570 ( 563 PWs) bands (ev): -1.1474 1.8179 8.8159 9.6404 10.9975 12.2960 13.0300 14.9696 k =-0.3333-0.4167-0.4570 ( 563 PWs) bands (ev): -1.1474 1.8179 8.8159 9.6404 10.9975 12.2960 13.0299 14.9696 k =-0.4167 0.3333-0.4570 ( 563 PWs) bands (ev): -1.1474 1.8179 8.8159 9.6405 10.9974 12.2960 13.0300 14.9697 k = 0.4167 0.5000-0.4570 ( 566 PWs) bands (ev): -0.3149 0.6757 9.0962 9.5377 11.0111 12.1208 13.1414 14.1181 k =-0.4167-0.5000-0.4570 ( 566 PWs) bands (ev): -0.3149 0.6757 9.0961 9.5377 11.0111 12.1209 13.1414 14.1181 k =-0.5000 0.4167-0.4570 ( 566 PWs) bands (ev): -0.3149 0.6757 9.0962 9.5377 11.0111 12.1208 13.1413 14.1181 k =-0.0833 0.0000-0.4570 ( 551 PWs) bands (ev): -2.8290 7.2716 7.7823 9.0795 11.9085 12.1896 12.6208 14.8294 k = 0.0000-0.0833-0.4570 ( 551 PWs) bands (ev): -2.8290 7.2716 7.7823 9.0795 11.9085 12.1896 12.6208 14.8294 k = 0.1667 0.3333-0.6094 ( 552 PWs) bands (ev): -1.0449 4.7403 7.4507 8.3370 9.9025 12.8621 13.8011 14.7287 k =-0.1667-0.3333-0.6094 ( 552 PWs) bands (ev): -1.0449 4.7403 7.4507 8.3370 9.9025 12.8621 13.8011 14.7286 k =-0.3333 0.1667-0.6094 ( 552 PWs) bands (ev): -1.0449 4.7403 7.4507 8.3370 9.9024 12.8621 13.8011 14.7286 k = 0.2500 0.4167-0.6094 ( 554 PWs) bands (ev): -0.4623 3.4309 7.1128 8.4180 10.0067 13.3323 13.5100 15.3118 k =-0.2500-0.4167-0.6094 ( 554 PWs) bands (ev): -0.4623 3.4309 7.1128 8.4180 10.0067 13.3323 13.5100 15.3118 k =-0.4167 0.2500-0.6094 ( 554 PWs) bands (ev): -0.4623 3.4309 7.1128 8.4180 10.0067 13.3323 13.5099 15.3118 k = 0.3333 0.5000-0.6094 ( 558 PWs) bands (ev): 0.2822 2.2380 6.8983 8.4122 10.4383 12.3202 14.1879 15.7785 k =-0.3333-0.5000-0.6094 ( 558 PWs) bands (ev): 0.2822 2.2380 6.8983 8.4122 10.4383 12.3202 14.1879 15.7785 k =-0.5000 0.3333-0.6094 ( 558 PWs) bands (ev): 0.2822 2.2380 6.8983 8.4122 10.4383 12.3202 14.1879 15.7785 k =-0.4167-0.5833-0.6094 ( 560 PWs) bands (ev): 1.1738 1.1954 6.8255 8.3958 10.8729 11.6922 14.6448 15.4946 k =-0.1667 0.0000-0.6094 ( 553 PWs) bands (ev): -1.7142 7.2477 8.0490 8.6830 10.0385 11.4689 12.4116 13.7125 k = 0.0000-0.1667-0.6094 ( 553 PWs) bands (ev): -1.7142 7.2477 8.0490 8.6830 10.0385 11.4689 12.4116 13.7125 k = 0.0833-0.0833-0.6094 ( 555 PWs) bands (ev): -1.7981 7.5205 8.4334 9.0926 9.8790 10.8274 12.7374 12.9774 k = 0.1667 0.4167-0.7617 ( 559 PWs) bands (ev): 0.5680 4.7138 5.6170 7.5216 9.5649 12.3546 14.1911 14.6193 k =-0.1667-0.4167-0.7617 ( 559 PWs) bands (ev): 0.5680 4.7138 5.6170 7.5216 9.5650 12.3546 14.1910 14.6193 k =-0.4167 0.1667-0.7617 ( 559 PWs) bands (ev): 0.5680 4.7137 5.6170 7.5216 9.5650 12.3546 14.1910 14.6193 k = 0.2500 0.5000-0.7617 ( 560 PWs) bands (ev): 1.2164 3.9350 4.8669 7.3112 10.1964 12.8916 14.0177 15.3936 k =-0.2500-0.5000-0.7617 ( 560 PWs) bands (ev): 1.2164 3.9350 4.8669 7.3112 10.1964 12.8915 14.0177 15.3936 k =-0.5000 0.2500-0.7617 ( 560 PWs) bands (ev): 1.2164 3.9350 4.8669 7.3112 10.1964 12.8915 14.0177 15.3936 k = 0.3333 0.5833-0.7617 ( 561 PWs) bands (ev): 2.0128 2.9495 4.6071 7.1947 10.8797 12.1209 15.1305 15.8781 k =-0.3333-0.5833-0.7617 ( 561 PWs) bands (ev): 2.0128 2.9495 4.6071 7.1947 10.8797 12.1209 15.1305 15.8782 k =-0.5833 0.3333-0.7617 ( 561 PWs) bands (ev): 2.0128 2.9495 4.6071 7.1947 10.8797 12.1209 15.1305 15.8781 k =-0.2500 0.0000-0.7617 ( 554 PWs) bands (ev): -0.2519 5.9323 7.7422 8.1339 8.4311 11.2285 12.1494 14.2376 k = 0.0000-0.2500-0.7617 ( 554 PWs) bands (ev): -0.2519 5.9323 7.7423 8.1338 8.4311 11.2285 12.1494 14.2376 k =-0.1667 0.0833-0.7617 ( 558 PWs) bands (ev): -0.4169 6.6717 7.4904 7.8972 9.1899 11.2184 11.8683 13.0319 k = 0.1667-0.0833-0.7617 ( 558 PWs) bands (ev): -0.4169 6.6717 7.4903 7.8972 9.1899 11.2183 11.8683 13.0319 k =-0.0833-0.1667-0.7617 ( 558 PWs) bands (ev): -0.4169 6.6718 7.4903 7.8972 9.1899 11.2183 11.8683 13.0320 k = 0.1667 0.5000-0.9141 ( 564 PWs) bands (ev): 2.1502 2.9865 6.1564 6.5910 9.7953 11.7368 14.0388 14.8642 k =-0.1667-0.5000-0.9141 ( 564 PWs) bands (ev): 2.1501 2.9865 6.1564 6.5910 9.7954 11.7368 14.0387 14.8642 k = 0.2500 0.5833-0.9141 ( 561 PWs) bands (ev): 2.1616 3.4344 5.2043 6.2702 10.7311 12.6356 13.5580 15.4933 k =-0.2500-0.5833-0.9141 ( 561 PWs) bands (ev): 2.1616 3.4344 5.2044 6.2702 10.7311 12.6356 13.5580 15.4934 k =-0.5833 0.2500-0.9141 ( 561 PWs) bands (ev): 2.1616 3.4344 5.2044 6.2701 10.7311 12.6356 13.5580 15.4933 k =-0.3333-0.6667-0.9141 ( 562 PWs) bands (ev): 2.1227 4.1023 4.3768 6.1875 11.2689 12.5038 14.2820 14.7916 k =-0.3333 0.0000-0.9141 ( 559 PWs) bands (ev): 1.4996 3.6355 6.8132 7.6727 8.5607 11.1184 11.9518 16.2551 k = 0.0000-0.3333-0.9141 ( 559 PWs) bands (ev): 1.4995 3.6355 6.8132 7.6727 8.5607 11.1183 11.9518 16.2552 k =-0.2500 0.0833-0.9141 ( 561 PWs) bands (ev): 1.2759 4.3204 6.0845 7.8577 8.8533 10.9531 12.0616 15.1249 k = 0.2500-0.0833-0.9141 ( 561 PWs) bands (ev): 1.2759 4.3204 6.0845 7.8577 8.8533 10.9530 12.0616 15.1249 k =-0.0833-0.2500-0.9141 ( 561 PWs) bands (ev): 1.2759 4.3204 6.0845 7.8577 8.8533 10.9530 12.0616 15.1249 k = 0.1667-0.1667-0.9141 ( 554 PWs) bands (ev): 1.1996 5.0934 5.2168 8.0468 8.9344 10.5696 13.0855 13.9602 k = 0.2500-0.3333 0.7617 ( 558 PWs) bands (ev): 0.4070 5.0316 5.8895 6.6758 10.6634 13.1900 13.3643 14.3064 k =-0.2500 0.3333 0.7617 ( 558 PWs) bands (ev): 0.4070 5.0316 5.8895 6.6758 10.6634 13.1900 13.3643 14.3064 k = 0.3333 0.2500 0.7617 ( 558 PWs) bands (ev): 0.4070 5.0316 5.8895 6.6758 10.6634 13.1901 13.3643 14.3064 k =-0.4167-1.0000 0.7617 ( 557 PWs) bands (ev): 1.3582 3.7445 5.8047 6.8890 9.4365 11.9548 12.0403 16.9149 k = 1.0000-0.4167 0.7617 ( 557 PWs) bands (ev): 1.3581 3.7446 5.8047 6.8889 9.4365 11.9547 12.0403 16.9150 k =-0.3333-0.9167 0.7617 ( 564 PWs) bands (ev): 1.9575 3.4434 5.0037 7.1046 9.1930 11.2495 12.9278 17.2825 k = 0.3333 0.9167 0.7617 ( 564 PWs) bands (ev): 1.9575 3.4434 5.0037 7.1046 9.1930 11.2495 12.9278 17.2825 k = 0.9167-0.3333 0.7617 ( 564 PWs) bands (ev): 1.9575 3.4435 5.0037 7.1046 9.1930 11.2495 12.9277 17.2826 k =-0.2500-0.8333 0.7617 ( 566 PWs) bands (ev): 2.5661 3.3235 4.1250 7.7148 8.5616 10.8869 14.2736 16.1170 k = 0.2500 0.8333 0.7617 ( 566 PWs) bands (ev): 2.5661 3.3235 4.1250 7.7148 8.5616 10.8869 14.2736 16.1170 k = 0.8333-0.2500 0.7617 ( 566 PWs) bands (ev): 2.5660 3.3235 4.1250 7.7148 8.5616 10.8868 14.2736 16.1170 k =-0.2500 0.2500 0.6094 ( 546 PWs) bands (ev): -1.1280 4.6875 8.0164 8.3179 10.1974 11.9318 14.5237 14.6159 k = 0.5000 0.0000 0.6094 ( 562 PWs) bands (ev): -0.3830 4.7273 6.2206 6.4704 10.4427 12.6580 13.2903 15.9928 k = 0.0000 0.5000 0.6094 ( 562 PWs) bands (ev): -0.3830 4.7274 6.2206 6.4704 10.4428 12.6580 13.2902 15.9928 k =-0.4167-0.9167 0.6094 ( 563 PWs) bands (ev): 0.1919 3.8869 5.9000 6.4670 9.7042 12.2064 14.1995 17.0230 k = 0.4167 0.9167 0.6094 ( 563 PWs) bands (ev): 0.1919 3.8869 5.9000 6.4670 9.7042 12.2064 14.1995 17.0230 k = 0.9167-0.4167 0.6094 ( 563 PWs) bands (ev): 0.1919 3.8869 5.9000 6.4669 9.7042 12.2064 14.1995 17.0230 k =-0.3333-0.8333 0.6094 ( 563 PWs) bands (ev): 0.9236 2.8144 5.6745 7.0222 8.7455 11.9322 15.5241 17.5248 k = 0.3333 0.8333 0.6094 ( 563 PWs) bands (ev): 0.9236 2.8144 5.6745 7.0222 8.7455 11.9322 15.5242 17.5248 k = 0.8333-0.3333 0.6094 ( 563 PWs) bands (ev): 0.9236 2.8144 5.6745 7.0222 8.7456 11.9322 15.5241 17.5248 k = 0.2500 0.7500 0.6094 ( 574 PWs) bands (ev): 1.7664 1.8434 5.5971 7.6812 7.9515 11.8426 16.7241 17.0139 k = 0.4167 0.0000 0.4570 ( 554 PWs) bands (ev): -1.8190 4.4165 5.8150 9.0339 11.4740 13.7154 14.3929 14.7691 k = 0.0000 0.4167 0.4570 ( 554 PWs) bands (ev): -1.8190 4.4166 5.8150 9.0339 11.4741 13.7155 14.3929 14.7691 k = 0.5000 0.0833 0.4570 ( 559 PWs) bands (ev): -1.3179 3.4442 5.8485 8.5931 10.3888 13.6713 15.0208 15.9041 k =-0.5000-0.0833 0.4570 ( 559 PWs) bands (ev): -1.3179 3.4442 5.8485 8.5931 10.3888 13.6713 15.0208 15.9041 k =-0.0833 0.5000 0.4570 ( 559 PWs) bands (ev): -1.3180 3.4442 5.8485 8.5931 10.3888 13.6713 15.0208 15.9041 k =-0.4167-0.8333 0.4570 ( 563 PWs) bands (ev): -0.6537 2.2536 6.3695 8.2480 9.3127 13.4338 15.7861 17.1104 k = 0.4167 0.8333 0.4570 ( 563 PWs) bands (ev): -0.6537 2.2536 6.3695 8.2480 9.3127 13.4338 15.7861 17.1104 k = 0.8333-0.4167 0.4570 ( 563 PWs) bands (ev): -0.6537 2.2536 6.3694 8.2480 9.3127 13.4338 15.7862 17.1104 k =-0.3333-0.7500 0.4570 ( 566 PWs) bands (ev): 0.1694 1.1444 7.0681 7.8282 8.5868 13.2963 16.4816 17.5903 k = 0.3333 0.7500 0.4570 ( 566 PWs) bands (ev): 0.1694 1.1444 7.0681 7.8282 8.5868 13.2963 16.4816 17.5904 k = 0.7500-0.3333 0.4570 ( 566 PWs) bands (ev): 0.1694 1.1444 7.0681 7.8282 8.5868 13.2963 16.4816 17.5904 k = 0.3333 0.0000 0.3047 ( 557 PWs) bands (ev): -2.9049 4.3707 5.7065 11.1761 12.4514 13.2603 14.5572 15.7452 k = 0.0000 0.3333 0.3047 ( 557 PWs) bands (ev): -2.9049 4.3708 5.7065 11.1761 12.4515 13.2603 14.5572 15.7452 k = 0.4167 0.0833 0.3047 ( 563 PWs) bands (ev): -2.4834 3.3037 5.6920 10.8413 11.6339 13.5742 15.3838 16.3287 k =-0.4167-0.0833 0.3047 ( 563 PWs) bands (ev): -2.4834 3.3037 5.6920 10.8413 11.6339 13.5742 15.3838 16.3287 k =-0.0833 0.4167 0.3047 ( 563 PWs) bands (ev): -2.4834 3.3038 5.6920 10.8413 11.6339 13.5742 15.3838 16.3287 k = 0.5000 0.1667 0.3047 ( 565 PWs) bands (ev): -1.8957 2.0234 6.1639 9.7793 11.2519 14.1344 15.2396 17.4483 k =-0.5000-0.1667 0.3047 ( 565 PWs) bands (ev): -1.8957 2.0234 6.1639 9.7793 11.2519 14.1344 15.2396 17.4483 k =-0.1667 0.5000 0.3047 ( 565 PWs) bands (ev): -1.8957 2.0234 6.1639 9.7793 11.2519 14.1345 15.2396 17.4483 k =-0.4167-0.7500 0.3047 ( 562 PWs) bands (ev): -1.1446 0.8269 6.8456 8.6805 11.0496 14.7649 15.1206 16.6663 k = 0.4167 0.7500 0.3047 ( 562 PWs) bands (ev): -1.1446 0.8269 6.8456 8.6805 11.0496 14.7649 15.1206 16.6663 k = 0.7500-0.4167 0.3047 ( 562 PWs) bands (ev): -1.1446 0.8269 6.8456 8.6805 11.0496 14.7649 15.1207 16.6663 k = 0.3333 0.6667 0.3047 ( 562 PWs) bands (ev): -0.2399 -0.2291 7.6820 7.7010 10.9819 14.9492 15.4285 16.0362 k = 0.2500 0.0000 0.1523 ( 560 PWs) bands (ev): -3.6285 4.6667 5.8887 10.3420 13.1665 13.6030 15.7815 17.7213 k = 0.0000 0.2500 0.1523 ( 560 PWs) bands (ev): -3.6285 4.6668 5.8886 10.3420 13.1665 13.6030 15.7815 17.7213 k = 0.3333 0.0833 0.1523 ( 560 PWs) bands (ev): -3.2894 3.5082 5.8404 11.2402 12.2255 14.5192 15.3399 17.5603 k =-0.3333-0.0833 0.1523 ( 560 PWs) bands (ev): -3.2894 3.5082 5.8404 11.2402 12.2255 14.5192 15.3399 17.5603 k =-0.0833 0.3333 0.1523 ( 560 PWs) bands (ev): -3.2894 3.5082 5.8404 11.2403 12.2255 14.5192 15.3399 17.5603 k = 0.4167 0.1667 0.1523 ( 564 PWs) bands (ev): -2.7822 2.1447 6.2505 10.8788 11.9244 14.7228 16.5189 16.9158 k =-0.4167-0.1667 0.1523 ( 564 PWs) bands (ev): -2.7822 2.1447 6.2505 10.8788 11.9244 14.7228 16.5189 16.9158 k =-0.1667 0.4167 0.1523 ( 564 PWs) bands (ev): -2.7822 2.1447 6.2505 10.8788 11.9244 14.7228 16.5189 16.9158 k = 0.5000 0.2500 0.1523 ( 565 PWs) bands (ev): -2.1090 0.8660 6.8645 9.6657 12.5429 14.3918 16.0766 17.1081 k =-0.5000-0.2500 0.1523 ( 565 PWs) bands (ev): -2.1090 0.8660 6.8645 9.6657 12.5429 14.3918 16.0766 17.1081 k =-0.2500 0.5000 0.1523 ( 565 PWs) bands (ev): -2.1090 0.8661 6.8644 9.6657 12.5429 14.3918 16.0766 17.1081 k =-0.4167-0.6667 0.1523 ( 564 PWs) bands (ev): -1.2729 -0.2785 7.6459 8.5828 13.0877 14.0989 15.4953 17.0389 k = 0.4167 0.6667 0.1523 ( 564 PWs) bands (ev): -1.2729 -0.2785 7.6459 8.5828 13.0877 14.0989 15.4953 17.0389 k = 0.6667-0.4167 0.1523 ( 564 PWs) bands (ev): -1.2729 -0.2785 7.6459 8.5828 13.0877 14.0989 15.4953 17.0389 k = 0.1667 0.0000 0.0000 ( 546 PWs) bands (ev): -3.9840 5.3089 6.3181 9.1391 15.0055 18.2558 18.2797 18.5677 k = 0.2500 0.0833 0.0000 ( 556 PWs) bands (ev): -3.7288 4.0583 6.2745 10.0426 13.3538 13.5779 17.2399 18.5679 k = 0.3333 0.1667 0.0000 ( 559 PWs) bands (ev): -3.3045 2.6181 6.6275 10.7072 12.1853 15.1988 16.1167 18.2865 k = 0.4167 0.2500 0.0000 ( 565 PWs) bands (ev): -2.7127 1.2628 7.1688 10.9000 11.3641 14.9946 17.1060 17.9563 k = 0.5000 0.3333 0.0000 ( 565 PWs) bands (ev): -1.9555 0.0390 7.8738 9.7459 12.1085 13.9327 17.5623 17.7146 k = 0.3333 0.3333-0.6094 ( 557 PWs) bands (ev): -0.5446 3.3621 7.7860 7.9617 10.6854 12.4707 14.5111 15.0069 k = 0.4167 0.4167-0.6094 ( 559 PWs) bands (ev): 0.2013 2.1624 7.6422 7.7234 11.3568 12.8822 13.5932 14.7042 k = 0.3333 0.4167-0.7617 ( 556 PWs) bands (ev): 1.0603 3.8979 5.5065 6.3717 11.4253 13.9650 14.1896 14.8732 k =-0.3333-0.4167-0.7617 ( 556 PWs) bands (ev): 1.0603 3.8979 5.5065 6.3717 11.4253 13.9650 14.1896 14.8732 k =-0.4167 0.3333-0.7617 ( 556 PWs) bands (ev): 1.0603 3.8979 5.5065 6.3717 11.4253 13.9649 14.1896 14.8732 k = 0.4167 0.5000-0.7617 ( 556 PWs) bands (ev): 1.8680 2.8215 5.3326 6.2192 12.2240 13.3754 14.5868 15.5128 k =-0.4167-0.5000-0.7617 ( 556 PWs) bands (ev): 1.8680 2.8215 5.3326 6.2192 12.2240 13.3754 14.5867 15.5128 k =-0.5000 0.4167-0.7617 ( 556 PWs) bands (ev): 1.8680 2.8215 5.3326 6.2192 12.2240 13.3754 14.5867 15.5128 k =-0.0833 0.0000-0.7617 ( 556 PWs) bands (ev): -0.5825 7.3813 7.9147 8.3797 8.6616 10.7834 11.7774 12.3692 k = 0.0000-0.0833-0.7617 ( 556 PWs) bands (ev): -0.5825 7.3813 7.9147 8.3796 8.6616 10.7833 11.7774 12.3692 k = 0.3333 0.5000-0.9141 ( 560 PWs) bands (ev): 2.6313 3.3950 4.7806 5.4062 11.8219 13.7638 14.5874 14.6093 k =-0.3333-0.5000-0.9141 ( 560 PWs) bands (ev): 2.6313 3.3951 4.7806 5.4062 11.8219 13.7638 14.5873 14.6093 k =-0.4167-0.5833-0.9141 ( 552 PWs) bands (ev): 2.7558 3.7535 4.2466 5.1645 12.4578 13.8473 14.8561 15.0706 k =-0.1667 0.0000-0.9141 ( 562 PWs) bands (ev): 1.0407 4.9999 6.3676 7.4374 8.5224 11.0895 12.0528 14.3239 k = 0.0000-0.1667-0.9141 ( 562 PWs) bands (ev): 1.0407 4.9999 6.3677 7.4373 8.5224 11.0895 12.0527 14.3240 k = 0.0833-0.0833-0.9141 ( 570 PWs) bands (ev): 0.9616 5.7263 5.8347 7.7669 7.9208 11.1973 12.7879 13.3934 k =-0.2500 0.0000-1.0664 ( 565 PWs) bands (ev): 2.4200 3.3137 5.1775 6.3683 8.4695 11.7838 12.9753 16.7892 k = 0.0000-0.2500-1.0664 ( 565 PWs) bands (ev): 2.4200 3.3138 5.1775 6.3683 8.4696 11.7838 12.9752 16.7892 k =-0.1667 0.0833-1.0664 ( 565 PWs) bands (ev): 2.6156 3.6942 4.5464 6.7185 7.5395 11.9528 13.9739 15.6598 k = 0.1667-0.0833-1.0664 ( 565 PWs) bands (ev): 2.6156 3.6942 4.5464 6.7185 7.5395 11.9528 13.9739 15.6598 k =-0.0833-0.1667-1.0664 ( 565 PWs) bands (ev): 2.6156 3.6942 4.5464 6.7185 7.5395 11.9528 13.9739 15.6598 k =-0.3333-1.0000 0.6094 ( 567 PWs) bands (ev): 0.7578 3.9077 5.5079 5.6931 8.6386 12.9241 14.2689 18.1433 k = 1.0000-0.3333 0.6094 ( 567 PWs) bands (ev): 0.7578 3.9078 5.5078 5.6931 8.6386 12.9241 14.2689 18.1434 k =-0.2500-0.9167 0.6094 ( 565 PWs) bands (ev): 1.4729 3.2341 5.2839 5.8743 7.5583 13.0939 15.2746 18.0216 k = 0.2500 0.9167 0.6094 ( 565 PWs) bands (ev): 1.4729 3.2341 5.2839 5.8743 7.5583 13.0938 15.2746 18.0216 k = 0.9167-0.2500 0.6094 ( 565 PWs) bands (ev): 1.4729 3.2341 5.2839 5.8743 7.5583 13.0939 15.2746 18.0216 k = 0.1667 0.8333 0.6094 ( 566 PWs) bands (ev): 2.2590 2.3837 5.2048 6.5106 6.6965 13.0790 16.3508 17.1229 k = 0.5833 0.0000 0.4570 ( 565 PWs) bands (ev): -0.8213 3.4276 4.9448 8.0882 9.1808 14.4103 15.7776 16.7202 k = 0.0000 0.5833 0.4570 ( 565 PWs) bands (ev): -0.8213 3.4277 4.9447 8.0882 9.1808 14.4103 15.7776 16.7202 k =-0.3333-0.9167 0.4570 ( 567 PWs) bands (ev): -0.1643 2.6226 5.1051 7.5199 8.2456 14.5640 16.6806 17.8196 k = 0.3333 0.9167 0.4570 ( 567 PWs) bands (ev): -0.1643 2.6226 5.1051 7.5199 8.2456 14.5639 16.6806 17.8197 k = 0.9167-0.3333 0.4570 ( 567 PWs) bands (ev): -0.1643 2.6227 5.1051 7.5199 8.2457 14.5640 16.6806 17.8197 k =-0.2500-0.8333 0.4570 ( 566 PWs) bands (ev): 0.6458 1.5940 5.7767 6.6475 7.9073 14.5136 17.7957 18.4430 k = 0.2500 0.8333 0.4570 ( 566 PWs) bands (ev): 0.6458 1.5940 5.7767 6.6475 7.9073 14.5136 17.7957 18.4430 k = 0.8333-0.2500 0.4570 ( 566 PWs) bands (ev): 0.6458 1.5940 5.7767 6.6475 7.9073 14.5136 17.7957 18.4430 k = 0.5000 0.0000 0.3047 ( 563 PWs) bands (ev): -2.0644 3.2140 4.7043 9.6642 11.1374 14.8965 16.2765 16.7018 k = 0.0000 0.5000 0.3047 ( 563 PWs) bands (ev): -2.0644 3.2140 4.7043 9.6642 11.1374 14.8965 16.2766 16.7018 k = 0.5833 0.0833 0.3047 ( 566 PWs) bands (ev): -1.4809 2.3166 4.8019 8.4152 10.7786 15.9087 16.2985 18.0327 k =-0.5833-0.0833 0.3047 ( 566 PWs) bands (ev): -1.4809 2.3166 4.8019 8.4152 10.7786 15.9087 16.2985 18.0327 k =-0.0833 0.5833 0.3047 ( 566 PWs) bands (ev): -1.4809 2.3167 4.8019 8.4152 10.7786 15.9088 16.2985 18.0327 k =-0.3333-0.8333 0.3047 ( 565 PWs) bands (ev): -0.7366 1.1972 5.4200 7.2669 10.5594 16.1969 16.7328 18.4438 k = 0.3333 0.8333 0.3047 ( 565 PWs) bands (ev): -0.7366 1.1972 5.4200 7.2669 10.5594 16.1969 16.7328 18.4438 k = 0.8333-0.3333 0.3047 ( 565 PWs) bands (ev): -0.7366 1.1973 5.4200 7.2670 10.5594 16.1969 16.7328 18.4438 k = 0.2500 0.7500 0.3047 ( 568 PWs) bands (ev): 0.1530 0.1700 6.2474 6.2725 10.4857 16.1540 17.2849 18.0167 k = 0.4167 0.0000 0.1523 ( 564 PWs) bands (ev): -2.9517 3.3465 4.7908 10.7785 12.5184 14.9435 15.5081 18.0754 k = 0.0000 0.4167 0.1523 ( 564 PWs) bands (ev): -2.9517 3.3465 4.7907 10.7785 12.5185 14.9435 15.5081 18.0754 k = 0.5000 0.0833 0.1523 ( 566 PWs) bands (ev): -2.4470 2.3606 4.8255 9.4209 13.1232 14.8995 17.1159 18.1058 k =-0.5000-0.0833 0.1523 ( 566 PWs) bands (ev): -2.4470 2.3606 4.8255 9.4209 13.1232 14.8995 17.1159 18.1058 k =-0.0833 0.5000 0.1523 ( 566 PWs) bands (ev): -2.4470 2.3606 4.8254 9.4209 13.1232 14.8995 17.1158 18.1058 k = 0.5833 0.1667 0.1523 ( 568 PWs) bands (ev): -1.7777 1.1557 5.3733 8.1816 13.2563 15.2358 17.6108 18.1674 k =-0.5833-0.1667 0.1523 ( 568 PWs) bands (ev): -1.7777 1.1557 5.3733 8.1816 13.2563 15.2358 17.6108 18.1674 k =-0.1667 0.5833 0.1523 ( 568 PWs) bands (ev): -1.7777 1.1557 5.3733 8.1817 13.2563 15.2358 17.6108 18.1673 k =-0.3333-0.7500 0.1523 ( 568 PWs) bands (ev): -0.9478 0.0353 6.1425 7.0842 13.2435 15.7624 16.9428 18.0409 k = 0.3333 0.7500 0.1523 ( 568 PWs) bands (ev): -0.9478 0.0353 6.1425 7.0842 13.2435 15.7624 16.9428 18.0410 k = 0.7500-0.3333 0.1523 ( 568 PWs) bands (ev): -0.9478 0.0353 6.1424 7.0842 13.2435 15.7624 16.9428 18.0409 k = 0.3333 0.0000 0.0000 ( 556 PWs) bands (ev): -3.4744 3.8324 5.1948 11.4052 12.1300 17.4601 18.0132 18.6950 k = 0.4167 0.0833 0.0000 ( 566 PWs) bands (ev): -3.0516 2.7594 5.1773 10.7132 12.3672 15.6900 16.8751 18.5323 k = 0.5000 0.1667 0.0000 ( 568 PWs) bands (ev): -2.4619 1.4726 5.6546 9.4067 13.1074 16.1758 17.1209 17.9856 k = 0.5833 0.2500 0.0000 ( 571 PWs) bands (ev): -1.7082 0.2708 6.3475 8.2354 13.8352 15.4048 17.2171 17.5408 k =-0.0833 0.0000-1.0664 ( 566 PWs) bands (ev): 2.5521 4.3162 4.8841 6.0927 6.5864 13.0843 13.9830 14.8903 k = 0.0000-0.0833-1.0664 ( 566 PWs) bands (ev): 2.5521 4.3162 4.8841 6.0926 6.5864 13.0844 13.9829 14.8903 k =-0.1667 0.0000-1.2188 ( 564 PWs) bands (ev): 2.1507 3.4189 5.0644 5.2122 6.4654 14.1545 15.3875 17.5355 k = 0.0000-0.1667-1.2188 ( 564 PWs) bands (ev): 2.1507 3.4189 5.0643 5.2122 6.4655 14.1545 15.3875 17.5355 k = 0.0833-0.0833-1.2188 ( 560 PWs) bands (ev): 2.7977 3.0115 4.9743 5.4622 5.6894 14.4400 16.1159 16.7143 k =-0.2500-1.0000 0.4570 ( 571 PWs) bands (ev): 0.4793 2.7615 4.3418 6.4969 7.7341 15.5261 16.9169 18.9865 k = 1.0000-0.2500 0.4570 ( 571 PWs) bands (ev): 0.4793 2.7616 4.3418 6.4969 7.7341 15.5261 16.9169 18.9865 k =-0.1667-0.9167 0.4570 ( 566 PWs) bands (ev): 1.2605 2.1260 4.6467 5.4766 7.5367 15.8129 17.8628 18.9652 k = 0.1667 0.9167 0.4570 ( 566 PWs) bands (ev): 1.2605 2.1260 4.6467 5.4766 7.5367 15.8129 17.8628 18.9652 k = 0.9167-0.1667 0.4570 ( 566 PWs) bands (ev): 1.2605 2.1260 4.6467 5.4766 7.5367 15.8129 17.8628 18.9652 k = 0.6667 0.0000 0.3047 ( 560 PWs) bands (ev): -0.9045 2.3783 3.9500 7.1209 10.4143 17.1007 17.5650 18.3240 k = 0.0000 0.6667 0.3047 ( 560 PWs) bands (ev): -0.9045 2.3783 3.9500 7.1209 10.4143 17.1008 17.5651 18.3239 k =-0.2500-0.9167 0.3047 ( 562 PWs) bands (ev): -0.1732 1.6512 4.1875 5.9581 10.1906 17.3838 18.5232 19.3116 k = 0.2500 0.9167 0.3047 ( 562 PWs) bands (ev): -0.1732 1.6512 4.1875 5.9581 10.1906 17.3838 18.5232 19.3117 k = 0.9167-0.2500 0.3047 ( 562 PWs) bands (ev): -0.1732 1.6512 4.1875 5.9581 10.1906 17.3838 18.5232 19.3116 k = 0.1667 0.8333 0.3047 ( 566 PWs) bands (ev): 0.6852 0.7096 4.9490 4.9708 10.1154 17.3981 19.0296 19.7717 k = 0.5833 0.0000 0.1523 ( 566 PWs) bands (ev): -1.9465 2.3437 3.8963 8.0403 13.2316 15.9426 18.1761 18.5317 k = 0.0000 0.5833 0.1523 ( 566 PWs) bands (ev): -1.9465 2.3438 3.8962 8.0403 13.2316 15.9426 18.1760 18.5317 k = 0.6667 0.0833 0.1523 ( 566 PWs) bands (ev): -1.2842 1.5292 4.0617 6.7888 13.0651 16.8584 18.6038 19.5253 k =-0.6667-0.0833 0.1523 ( 566 PWs) bands (ev): -1.2842 1.5292 4.0617 6.7888 13.0651 16.8584 18.6038 19.5253 k =-0.0833 0.6667 0.1523 ( 566 PWs) bands (ev): -1.2842 1.5292 4.0617 6.7888 13.0651 16.8584 18.6038 19.5253 k =-0.2500-0.8333 0.1523 ( 566 PWs) bands (ev): -0.4670 0.4892 4.7608 5.6885 12.9557 17.4612 18.6519 19.1130 k = 0.2500 0.8333 0.1523 ( 566 PWs) bands (ev): -0.4670 0.4892 4.7608 5.6885 12.9557 17.4612 18.6519 19.1130 k = 0.8333-0.2500 0.1523 ( 566 PWs) bands (ev): -0.4670 0.4892 4.7608 5.6885 12.9557 17.4612 18.6519 19.1130 k = 0.5000 0.0000 0.0000 ( 570 PWs) bands (ev): -2.6312 2.6672 4.1795 9.2764 13.7431 16.6266 17.4811 19.3781 k = 0.5833 0.0833 0.0000 ( 569 PWs) bands (ev): -2.0457 1.7662 4.2760 7.9549 14.6165 16.2452 17.3217 19.2019 k = 0.6667 0.1667 0.0000 ( 568 PWs) bands (ev): -1.2988 0.6423 4.8995 6.7743 15.1763 15.9003 17.4685 18.5336 k =-0.0833 0.0000-1.3711 ( 567 PWs) bands (ev): 1.9547 2.4301 4.0355 4.4932 7.3618 16.8854 17.9488 18.6186 k = 0.0000-0.0833-1.3711 ( 567 PWs) bands (ev): 1.9546 2.4302 4.0354 4.4933 7.3618 16.8854 17.9487 18.6187 k =-0.1667-1.0000 0.3047 ( 560 PWs) bands (ev): 0.5300 1.8734 3.4876 4.8048 9.9649 18.2925 19.5968 19.9560 k = 1.0000-0.1667 0.3047 ( 560 PWs) bands (ev): 0.5299 1.8734 3.4876 4.8049 9.9649 18.2925 19.5968 19.9560 k = 0.0833 0.9167 0.3047 ( 564 PWs) bands (ev): 1.2987 1.3341 3.8700 3.8820 9.8891 18.5504 20.1588 20.2780 k = 0.7500 0.0000 0.1523 ( 565 PWs) bands (ev): -0.6350 1.6695 3.2812 5.5348 12.8342 17.9788 19.1612 20.3948 k = 0.0000 0.7500 0.1523 ( 565 PWs) bands (ev): -0.6351 1.6695 3.2812 5.5348 12.8342 17.9788 19.1613 20.3948 k =-0.1667-0.9167 0.1523 ( 561 PWs) bands (ev): 0.1540 1.0263 3.5939 4.4493 12.7063 18.2296 19.9496 20.6566 k = 0.1667 0.9167 0.1523 ( 561 PWs) bands (ev): 0.1540 1.0263 3.5939 4.4493 12.7063 18.2296 19.9496 20.6566 k = 0.9167-0.1667 0.1523 ( 561 PWs) bands (ev): 0.1540 1.0264 3.5939 4.4493 12.7063 18.2296 19.9497 20.6566 k = 0.6667 0.0000 0.0000 ( 560 PWs) bands (ev): -1.4674 1.8263 3.4185 6.6246 15.3323 15.9747 17.9945 20.3034 k = 0.7500 0.0833 0.0000 ( 566 PWs) bands (ev): -0.7334 1.0971 3.6561 5.4430 15.5082 15.7437 18.7763 20.1920 k =-0.0833-1.0000 0.1523 ( 567 PWs) bands (ev): 0.8579 1.3308 2.9697 3.4367 12.5730 18.3159 21.1103 21.5310 k = 1.0000-0.0833 0.1523 ( 567 PWs) bands (ev): 0.8579 1.3308 2.9697 3.4368 12.5730 18.3159 21.1104 21.5310 k = 0.8333 0.0000 0.0000 ( 552 PWs) bands (ev): -0.0278 1.3185 2.9528 4.2774 15.4832 15.5674 20.2032 21.3698 highest occupied, lowest unoccupied level (ev): 11.4053 5.2181 ! total energy = -19.13759917 Ry Harris-Foulkes estimate = -19.13759923 Ry estimated scf accuracy < 0.00000012 Ry The total energy is the sum of the following terms: one-electron contribution = 8.81418718 Ry hartree contribution = 0.20470954 Ry xc contribution = -8.71418423 Ry ewald contribution = -19.44231166 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00005195 0.00010361 atom 2 type 1 force = 0.00000000 -0.00005195 -0.00010361 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 42.95 0.00079257 0.00000000 0.00000000 116.59 0.00 0.00 0.00000000 0.00079725 0.00000001 0.00 117.28 0.00 0.00000000 0.00000001 -0.00071388 0.00 0.00 -105.01 Writing output data file silicon.save init_run : 2.72s CPU 3.12s WALL ( 1 calls) electrons : 43.94s CPU 47.78s WALL ( 1 calls) forces : 1.26s CPU 1.34s WALL ( 1 calls) stress : 4.05s CPU 4.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.53s WALL ( 1 calls) potinit : 0.17s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 33.88s CPU 36.51s WALL ( 6 calls) sum_band : 7.81s CPU 8.78s WALL ( 6 calls) v_of_rho : 0.70s CPU 0.79s WALL ( 6 calls) newd : 1.75s CPU 1.91s WALL ( 6 calls) mix_rho : 0.05s CPU 0.06s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.88s WALL ( 1785 calls) ccgdiagg : 27.42s CPU 29.17s WALL ( 714 calls) wfcrot : 6.29s CPU 6.61s WALL ( 595 calls) Called by *cgdiagg: h_psi : 28.04s CPU 29.68s WALL ( 16765 calls) s_psi : 2.40s CPU 2.57s WALL ( 32935 calls) cdiaghg : 0.07s CPU 0.07s WALL ( 595 calls) Called by h_psi: add_vuspsi : 1.35s CPU 1.43s WALL ( 16765 calls) General routines calbec : 5.14s CPU 5.45s WALL ( 33887 calls) cft3s : 15.11s CPU 16.08s WALL ( 47705 calls) interpolate : 0.06s CPU 0.08s WALL ( 12 calls) davcio : 0.22s CPU 1.33s WALL ( 2499 calls) Parallel routines PWSCF : 53.55s CPU time, 59.42s WALL time This run was terminated on: 10:50:15 5Oct2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=