Program PWSCF v.5.1.1 starts on 28Jun2015 at 13:34:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Te3As2.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 30 9 625 477 80 Max 37 31 10 626 490 82 Sum 1747 1463 439 30025 23245 3871 bravais-lattice index = 14 lattice parameter (alat) = 19.1581 a.u. unit-cell volume = 950.1735 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.158120 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.919811 celldm(5)= 0.919811 celldm(6)= 0.919811 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.919811 0.392361 0.000000 ) a(3) = ( 0.919811 0.187986 0.344396 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.344296 -1.391176 ) b(2) = ( 0.000000 2.548671 -1.391176 ) b(3) = ( 0.000000 0.000000 2.903635 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Te 6.00 127.60000 Te( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0111111 -0.0260477 -0.0154575), wk = 0.0034602 k( 3) = ( 0.0222222 -0.0520955 -0.0309150), wk = 0.0034602 k( 4) = ( 0.0333333 -0.0781432 -0.0463725), wk = 0.0034602 k( 5) = ( 0.0444444 -0.1041909 -0.0618300), wk = 0.0034602 k( 6) = ( 0.0555556 -0.1302387 -0.0772876), wk = 0.0034602 k( 7) = ( 0.0666667 -0.1562864 -0.0927451), wk = 0.0034602 k( 8) = ( 0.0777778 -0.1823341 -0.1082026), wk = 0.0034602 k( 9) = ( 0.0888889 -0.2083819 -0.1236601), wk = 0.0034602 k( 10) = ( 0.1000000 -0.2344296 -0.1391176), wk = 0.0034602 k( 11) = ( 0.1111111 -0.2604773 -0.1545751), wk = 0.0034602 k( 12) = ( 0.1222222 -0.2865250 -0.1700326), wk = 0.0034602 k( 13) = ( 0.1333333 -0.3125728 -0.1854902), wk = 0.0034602 k( 14) = ( 0.1444444 -0.3386205 -0.2009477), wk = 0.0034602 k( 15) = ( 0.1555556 -0.3646683 -0.2164052), wk = 0.0034602 k( 16) = ( 0.1666667 -0.3907160 -0.2318627), wk = 0.0034602 k( 17) = ( 0.1777778 -0.4167637 -0.2473202), wk = 0.0034602 k( 18) = ( 0.1888889 -0.4428115 -0.2627777), wk = 0.0034602 k( 19) = ( 0.2000000 -0.4688592 -0.2782352), wk = 0.0034602 k( 20) = ( 0.2111111 -0.4949069 -0.2936928), wk = 0.0034602 k( 21) = ( 0.2222222 -0.5209546 -0.3091503), wk = 0.0034602 k( 22) = ( 0.2333333 -0.5470024 -0.3246078), wk = 0.0034602 k( 23) = ( 0.2444444 -0.5730501 -0.3400653), wk = 0.0034602 k( 24) = ( 0.2555556 -0.5990979 -0.3555228), wk = 0.0034602 k( 25) = ( 0.2666667 -0.6251456 -0.3709803), wk = 0.0034602 k( 26) = ( 0.2777778 -0.6511933 -0.3864378), wk = 0.0034602 k( 27) = ( 0.2888889 -0.6772410 -0.4018953), wk = 0.0034602 k( 28) = ( 0.3000000 -0.7032888 -0.4173529), wk = 0.0034602 k( 29) = ( 0.3111111 -0.7293365 -0.4328104), wk = 0.0034602 k( 30) = ( 0.3222222 -0.7553842 -0.4482679), wk = 0.0034602 k( 31) = ( 0.3333333 -0.7814320 -0.4637254), wk = 0.0034602 k( 32) = ( 0.3444444 -0.8074797 -0.4791829), wk = 0.0034602 k( 33) = ( 0.3555556 -0.8335274 -0.4946404), wk = 0.0034602 k( 34) = ( 0.3666667 -0.8595752 -0.5100979), wk = 0.0034602 k( 35) = ( 0.3777778 -0.8856229 -0.5255555), wk = 0.0034602 k( 36) = ( 0.3888889 -0.9116706 -0.5410130), wk = 0.0034602 k( 37) = ( 0.4000000 -0.9377184 -0.5564705), wk = 0.0034602 k( 38) = ( 0.4111111 -0.9637661 -0.5719280), wk = 0.0034602 k( 39) = ( 0.4222222 -0.9898138 -0.5873855), wk = 0.0034602 k( 40) = ( 0.4333333 -1.0158615 -0.6028430), wk = 0.0034602 k( 41) = ( 0.4444444 -1.0419093 -0.6183005), wk = 0.0034602 k( 42) = ( 0.4555556 -1.0679570 -0.6337581), wk = 0.0034602 k( 43) = ( 0.4666667 -1.0940048 -0.6492156), wk = 0.0034602 k( 44) = ( 0.4777778 -1.1200525 -0.6646731), wk = 0.0034602 k( 45) = ( 0.4888889 -1.1461002 -0.6801306), wk = 0.0034602 k( 46) = ( 0.5000000 -1.1721480 -0.6955881), wk = 0.0034602 k( 47) = ( 0.5000000 -1.1721480 -0.6955881), wk = 0.0034602 k( 48) = ( 0.5000000 -1.1561205 -0.7225963), wk = 0.0034602 k( 49) = ( 0.5000000 -1.1400930 -0.7496045), wk = 0.0034602 k( 50) = ( 0.5000000 -1.1240655 -0.7766127), wk = 0.0034602 k( 51) = ( 0.5000000 -1.1080380 -0.8036208), wk = 0.0034602 k( 52) = ( 0.5000000 -1.0920106 -0.8306290), wk = 0.0034602 k( 53) = ( 0.5000000 -1.0759831 -0.8576372), wk = 0.0034602 k( 54) = ( 0.5000000 -1.0599556 -0.8846454), wk = 0.0034602 k( 55) = ( 0.5000000 -1.0439281 -0.9116536), wk = 0.0034602 k( 56) = ( 0.5000000 -1.0279007 -0.9386618), wk = 0.0034602 k( 57) = ( 0.5000000 -1.0118732 -0.9656700), wk = 0.0034602 k( 58) = ( 0.5000000 -0.9958457 -0.9926782), wk = 0.0034602 k( 59) = ( 0.5000000 -0.9798182 -1.0196863), wk = 0.0034602 k( 60) = ( 0.5000000 -0.9637908 -1.0466945), wk = 0.0034602 k( 61) = ( 0.5000000 -0.9477633 -1.0737027), wk = 0.0034602 k( 62) = ( 0.5000000 -0.9317358 -1.1007109), wk = 0.0034602 k( 63) = ( 0.5000000 -0.9157083 -1.1277191), wk = 0.0034602 k( 64) = ( 0.5000000 -0.8996808 -1.1547273), wk = 0.0034602 k( 65) = ( 0.5000000 -0.8836534 -1.1817355), wk = 0.0034602 k( 66) = ( 0.5000000 -0.8676259 -1.2087437), wk = 0.0034602 k( 67) = ( 0.5000000 -0.8515984 -1.2357518), wk = 0.0034602 k( 68) = ( 0.5000000 -0.8355709 -1.2627601), wk = 0.0034602 k( 69) = ( 0.5000000 -0.8195435 -1.2897682), wk = 0.0034602 k( 70) = ( 0.5000000 -0.8035160 -1.3167764), wk = 0.0034602 k( 71) = ( 0.5000000 -0.7874885 -1.3437846), wk = 0.0034602 k( 72) = ( 0.5000000 -0.7714610 -1.3707928), wk = 0.0034602 k( 73) = ( 0.5000000 -0.7554336 -1.3978010), wk = 0.0034602 k( 74) = ( 0.5000000 -0.7394061 -1.4248092), wk = 0.0034602 k( 75) = ( 0.5000000 -0.7233786 -1.4518174), wk = 0.0034602 k( 76) = ( 0.8239202 -0.6571774 -1.3305350), wk = 0.0034602 k( 77) = ( 0.8175689 -0.6422879 -1.3032571), wk = 0.0034602 k( 78) = ( 0.8112175 -0.6273984 -1.2759791), wk = 0.0034602 k( 79) = ( 0.8048661 -0.6125089 -1.2487011), wk = 0.0034602 k( 80) = ( 0.7985147 -0.5976194 -1.2214232), wk = 0.0034602 k( 81) = ( 0.7921634 -0.5827299 -1.1941452), wk = 0.0034602 k( 82) = ( 0.7858120 -0.5678404 -1.1668673), wk = 0.0034602 k( 83) = ( 0.7794606 -0.5529508 -1.1395893), wk = 0.0034602 k( 84) = ( 0.7731092 -0.5380614 -1.1123113), wk = 0.0034602 k( 85) = ( 0.7667578 -0.5231718 -1.0850334), wk = 0.0034602 k( 86) = ( 0.7604065 -0.5082823 -1.0577554), wk = 0.0034602 k( 87) = ( 0.7540551 -0.4933928 -1.0304774), wk = 0.0034602 k( 88) = ( 0.7477037 -0.4785033 -1.0031995), wk = 0.0034602 k( 89) = ( 0.7413523 -0.4636138 -0.9759215), wk = 0.0034602 k( 90) = ( 0.7350010 -0.4487243 -0.9486435), wk = 0.0034602 k( 91) = ( 0.7286496 -0.4338348 -0.9213656), wk = 0.0034602 k( 92) = ( 0.7222982 -0.4189453 -0.8940876), wk = 0.0034602 k( 93) = ( 0.7159468 -0.4040558 -0.8668096), wk = 0.0034602 k( 94) = ( 0.7095955 -0.3891663 -0.8395317), wk = 0.0034602 k( 95) = ( 0.7032441 -0.3742768 -0.8122537), wk = 0.0034602 k( 96) = ( 0.6968927 -0.3593873 -0.7849758), wk = 0.0034602 k( 97) = ( 0.6905413 -0.3444977 -0.7576978), wk = 0.0034602 k( 98) = ( 0.6841899 -0.3296082 -0.7304198), wk = 0.0034602 k( 99) = ( 0.6778386 -0.3147187 -0.7031419), wk = 0.0034602 k( 100) = ( 0.6714872 -0.2998292 -0.6758639), wk = 0.0034602 k( 101) = ( 0.6651358 -0.2849397 -0.6485859), wk = 0.0034602 k( 102) = ( 0.6587844 -0.2700502 -0.6213079), wk = 0.0034602 k( 103) = ( 0.6524331 -0.2551607 -0.5940300), wk = 0.0034602 k( 104) = ( 0.6460817 -0.2402712 -0.5667520), wk = 0.0034602 k( 105) = ( 0.6397303 -0.2253817 -0.5394741), wk = 0.0034602 k( 106) = ( 0.6333789 -0.2104922 -0.5121961), wk = 0.0034602 k( 107) = ( 0.6270275 -0.1956027 -0.4849182), wk = 0.0034602 k( 108) = ( 0.6206762 -0.1807132 -0.4576402), wk = 0.0034602 k( 109) = ( 0.6143248 -0.1658236 -0.4303622), wk = 0.0034602 k( 110) = ( 0.6079734 -0.1509341 -0.4030842), wk = 0.0034602 k( 111) = ( 0.6016220 -0.1360446 -0.3758063), wk = 0.0034602 k( 112) = ( 0.5952707 -0.1211551 -0.3485283), wk = 0.0034602 k( 113) = ( 0.5889193 -0.1062656 -0.3212503), wk = 0.0034602 k( 114) = ( 0.5825679 -0.0913761 -0.2939724), wk = 0.0034602 k( 115) = ( 0.5762165 -0.0764866 -0.2666944), wk = 0.0034602 k( 116) = ( 0.5698652 -0.0615971 -0.2394165), wk = 0.0034602 k( 117) = ( 0.5635138 -0.0467076 -0.2121385), wk = 0.0034602 k( 118) = ( 0.5571624 -0.0318181 -0.1848605), wk = 0.0034602 k( 119) = ( 0.5508110 -0.0169286 -0.1575826), wk = 0.0034602 k( 120) = ( 0.5444596 -0.0020391 -0.1303046), wk = 0.0034602 k( 121) = ( 0.5381083 0.0128505 -0.1030266), wk = 0.0034602 k( 122) = ( 0.5317569 0.0277399 -0.0757487), wk = 0.0034602 k( 123) = ( 0.5254055 0.0426295 -0.0484707), wk = 0.0034602 k( 124) = ( 0.5190541 0.0575190 -0.0211927), wk = 0.0034602 k( 125) = ( 0.5127027 0.0724085 0.0060852), wk = 0.0034602 k( 126) = ( 0.5063514 0.0872980 0.0333632), wk = 0.0034602 k( 127) = ( 0.5000000 0.1021875 0.0606412), wk = 0.0034602 k( 128) = ( 0.5000000 0.1021875 0.0606412), wk = 0.0034602 k( 129) = ( 0.4687500 0.0958008 0.0568511), wk = 0.0034602 k( 130) = ( 0.4375000 0.0894141 0.0530610), wk = 0.0034602 k( 131) = ( 0.4062500 0.0830273 0.0492709), wk = 0.0034602 k( 132) = ( 0.3750000 0.0766406 0.0454809), wk = 0.0034602 k( 133) = ( 0.3437500 0.0702539 0.0416908), wk = 0.0034602 k( 134) = ( 0.3125000 0.0638672 0.0379007), wk = 0.0034602 k( 135) = ( 0.2812500 0.0574805 0.0341106), wk = 0.0034602 k( 136) = ( 0.2500000 0.0510937 0.0303206), wk = 0.0034602 k( 137) = ( 0.2187500 0.0447070 0.0265305), wk = 0.0034602 k( 138) = ( 0.1875000 0.0383203 0.0227404), wk = 0.0034602 k( 139) = ( 0.1562500 0.0319336 0.0189504), wk = 0.0034602 k( 140) = ( 0.1250000 0.0255469 0.0151603), wk = 0.0034602 k( 141) = ( 0.0937500 0.0191602 0.0113702), wk = 0.0034602 k( 142) = ( 0.0625000 0.0127734 0.0075801), wk = 0.0034602 k( 143) = ( 0.0312500 0.0063867 0.0037901), wk = 0.0034602 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 146) = ( 0.0063781 -0.0149522 -0.0273928), wk = 0.0034602 k( 147) = ( 0.0127562 -0.0299044 -0.0547856), wk = 0.0034602 k( 148) = ( 0.0191343 -0.0448565 -0.0821783), wk = 0.0034602 k( 149) = ( 0.0255124 -0.0598087 -0.1095711), wk = 0.0034602 k( 150) = ( 0.0318905 -0.0747609 -0.1369639), wk = 0.0034602 k( 151) = ( 0.0382687 -0.0897131 -0.1643567), wk = 0.0034602 k( 152) = ( 0.0446468 -0.1046653 -0.1917495), wk = 0.0034602 k( 153) = ( 0.0510249 -0.1196174 -0.2191423), wk = 0.0034602 k( 154) = ( 0.0574030 -0.1345696 -0.2465350), wk = 0.0034602 k( 155) = ( 0.0637811 -0.1495218 -0.2739278), wk = 0.0034602 k( 156) = ( 0.0701592 -0.1644740 -0.3013206), wk = 0.0034602 k( 157) = ( 0.0765373 -0.1794261 -0.3287134), wk = 0.0034602 k( 158) = ( 0.0829154 -0.1943783 -0.3561061), wk = 0.0034602 k( 159) = ( 0.0892935 -0.2093305 -0.3834989), wk = 0.0034602 k( 160) = ( 0.0956717 -0.2242827 -0.4108917), wk = 0.0034602 k( 161) = ( 0.1020498 -0.2392349 -0.4382845), wk = 0.0034602 k( 162) = ( 0.1084279 -0.2541871 -0.4656773), wk = 0.0034602 k( 163) = ( 0.1148060 -0.2691392 -0.4930701), wk = 0.0034602 k( 164) = ( 0.1211841 -0.2840914 -0.5204628), wk = 0.0034602 k( 165) = ( 0.1275622 -0.2990436 -0.5478556), wk = 0.0034602 k( 166) = ( 0.1339403 -0.3139958 -0.5752484), wk = 0.0034602 k( 167) = ( 0.1403184 -0.3289479 -0.6026412), wk = 0.0034602 k( 168) = ( 0.1466966 -0.3439001 -0.6300339), wk = 0.0034602 k( 169) = ( 0.1530747 -0.3588523 -0.6574267), wk = 0.0034602 k( 170) = ( 0.1594528 -0.3738045 -0.6848195), wk = 0.0034602 k( 171) = ( 0.1658309 -0.3887567 -0.7122123), wk = 0.0034602 k( 172) = ( 0.1722090 -0.4037088 -0.7396050), wk = 0.0034602 k( 173) = ( 0.1785871 -0.4186610 -0.7669979), wk = 0.0034602 k( 174) = ( 0.1849652 -0.4336132 -0.7943906), wk = 0.0034602 k( 175) = ( 0.1913433 -0.4485654 -0.8217834), wk = 0.0034602 k( 176) = ( 0.1977214 -0.4635176 -0.8491762), wk = 0.0034602 k( 177) = ( 0.2040995 -0.4784697 -0.8765690), wk = 0.0034602 k( 178) = ( 0.2104777 -0.4934219 -0.9039617), wk = 0.0034602 k( 179) = ( 0.2168558 -0.5083741 -0.9313545), wk = 0.0034602 k( 180) = ( 0.2232339 -0.5233263 -0.9587473), wk = 0.0034602 k( 181) = ( 0.2296120 -0.5382784 -0.9861401), wk = 0.0034602 k( 182) = ( 0.2359901 -0.5532306 -1.0135329), wk = 0.0034602 k( 183) = ( 0.2423682 -0.5681828 -1.0409256), wk = 0.0034602 k( 184) = ( 0.2487463 -0.5831350 -1.0683185), wk = 0.0034602 k( 185) = ( 0.2551244 -0.5980872 -1.0957112), wk = 0.0034602 k( 186) = ( 0.2615026 -0.6130394 -1.1231040), wk = 0.0034602 k( 187) = ( 0.2678807 -0.6279915 -1.1504968), wk = 0.0034602 k( 188) = ( 0.2742588 -0.6429437 -1.1778896), wk = 0.0034602 k( 189) = ( 0.2806369 -0.6578959 -1.2052823), wk = 0.0034602 k( 190) = ( 0.2870150 -0.6728481 -1.2326751), wk = 0.0034602 k( 191) = ( 0.2933931 -0.6878002 -1.2600679), wk = 0.0034602 k( 192) = ( 0.2997712 -0.7027524 -1.2874607), wk = 0.0034602 k( 193) = ( 0.3061493 -0.7177046 -1.3148534), wk = 0.0034602 k( 194) = ( 0.3125274 -0.7326568 -1.3422462), wk = 0.0034602 k( 195) = ( 0.3189055 -0.7476090 -1.3696390), wk = 0.0034602 k( 196) = ( 0.3252837 -0.7625612 -1.3970318), wk = 0.0034602 k( 197) = ( 0.3316618 -0.7775133 -1.4244246), wk = 0.0034602 k( 198) = ( 0.3380399 -0.7924655 -1.4518174), wk = 0.0034602 k( 199) = ( 0.6619601 -0.6902780 -1.3911762), wk = 0.0034602 k( 200) = ( 0.6557309 -0.6597986 -1.3911762), wk = 0.0034602 k( 201) = ( 0.6495017 -0.6293191 -1.3911762), wk = 0.0034602 k( 202) = ( 0.6432724 -0.5988397 -1.3911762), wk = 0.0034602 k( 203) = ( 0.6370432 -0.5683602 -1.3911762), wk = 0.0034602 k( 204) = ( 0.6308139 -0.5378808 -1.3911762), wk = 0.0034602 k( 205) = ( 0.6245847 -0.5074014 -1.3911762), wk = 0.0034602 k( 206) = ( 0.6183555 -0.4769219 -1.3911762), wk = 0.0034602 k( 207) = ( 0.6121262 -0.4464425 -1.3911762), wk = 0.0034602 k( 208) = ( 0.6058970 -0.4159630 -1.3911762), wk = 0.0034602 k( 209) = ( 0.5996678 -0.3854836 -1.3911762), wk = 0.0034602 k( 210) = ( 0.5934385 -0.3550041 -1.3911762), wk = 0.0034602 k( 211) = ( 0.5872093 -0.3245247 -1.3911762), wk = 0.0034602 k( 212) = ( 0.5809801 -0.2940453 -1.3911762), wk = 0.0034602 k( 213) = ( 0.5747508 -0.2635658 -1.3911762), wk = 0.0034602 k( 214) = ( 0.5685216 -0.2330864 -1.3911762), wk = 0.0034602 k( 215) = ( 0.5622923 -0.2026069 -1.3911762), wk = 0.0034602 k( 216) = ( 0.5560631 -0.1721275 -1.3911762), wk = 0.0034602 k( 217) = ( 0.5498339 -0.1416480 -1.3911762), wk = 0.0034602 k( 218) = ( 0.5436047 -0.1111686 -1.3911762), wk = 0.0034602 k( 219) = ( 0.5373754 -0.0806891 -1.3911762), wk = 0.0034602 k( 220) = ( 0.5311462 -0.0502097 -1.3911762), wk = 0.0034602 k( 221) = ( 0.5249169 -0.0197303 -1.3911762), wk = 0.0034602 k( 222) = ( 0.5186877 0.0107491 -1.3911762), wk = 0.0034602 k( 223) = ( 0.5124585 0.0412286 -1.3911762), wk = 0.0034602 k( 224) = ( 0.5062292 0.0717080 -1.3911762), wk = 0.0034602 k( 225) = ( 0.5000000 0.1021875 -1.3911762), wk = 0.0034602 k( 226) = ( 0.5000000 0.1021875 -1.3911762), wk = 0.0034602 k( 227) = ( 0.5269934 0.1077043 -1.3810693), wk = 0.0034602 k( 228) = ( 0.5539867 0.1132210 -1.3709625), wk = 0.0034602 k( 229) = ( 0.5809801 0.1187378 -1.3608556), wk = 0.0034602 k( 230) = ( 0.6079734 0.1242546 -1.3507488), wk = 0.0034602 k( 231) = ( 0.6349668 0.1297713 -1.3406419), wk = 0.0034602 k( 232) = ( 0.6619601 0.1352881 -1.3305350), wk = 0.0034602 k( 233) = ( 0.6619601 0.1352881 -1.3305350), wk = 0.0034602 k( 234) = ( 0.6582792 0.1345358 -1.2989174), wk = 0.0034602 k( 235) = ( 0.6545983 0.1337835 -1.2672998), wk = 0.0034602 k( 236) = ( 0.6509174 0.1330312 -1.2356821), wk = 0.0034602 k( 237) = ( 0.6472365 0.1322789 -1.2040645), wk = 0.0034602 k( 238) = ( 0.6435556 0.1315267 -1.1724468), wk = 0.0034602 k( 239) = ( 0.6398746 0.1307744 -1.1408292), wk = 0.0034602 k( 240) = ( 0.6361937 0.1300221 -1.1092116), wk = 0.0034602 k( 241) = ( 0.6325128 0.1292698 -1.0775939), wk = 0.0034602 k( 242) = ( 0.6288319 0.1285175 -1.0459763), wk = 0.0034602 k( 243) = ( 0.6251510 0.1277652 -1.0143586), wk = 0.0034602 k( 244) = ( 0.6214701 0.1270129 -0.9827410), wk = 0.0034602 k( 245) = ( 0.6177892 0.1262607 -0.9511234), wk = 0.0034602 k( 246) = ( 0.6141083 0.1255084 -0.9195057), wk = 0.0034602 k( 247) = ( 0.6104274 0.1247561 -0.8878881), wk = 0.0034602 k( 248) = ( 0.6067464 0.1240038 -0.8562704), wk = 0.0034602 k( 249) = ( 0.6030655 0.1232515 -0.8246528), wk = 0.0034602 k( 250) = ( 0.5993846 0.1224992 -0.7930351), wk = 0.0034602 k( 251) = ( 0.5957037 0.1217469 -0.7614175), wk = 0.0034602 k( 252) = ( 0.5920228 0.1209946 -0.7297999), wk = 0.0034602 k( 253) = ( 0.5883419 0.1202424 -0.6981822), wk = 0.0034602 k( 254) = ( 0.5846610 0.1194901 -0.6665646), wk = 0.0034602 k( 255) = ( 0.5809801 0.1187378 -0.6349469), wk = 0.0034602 k( 256) = ( 0.5772991 0.1179855 -0.6033293), wk = 0.0034602 k( 257) = ( 0.5736182 0.1172332 -0.5717117), wk = 0.0034602 k( 258) = ( 0.5699373 0.1164809 -0.5400940), wk = 0.0034602 k( 259) = ( 0.5662564 0.1157286 -0.5084764), wk = 0.0034602 k( 260) = ( 0.5625755 0.1149764 -0.4768587), wk = 0.0034602 k( 261) = ( 0.5588946 0.1142241 -0.4452411), wk = 0.0034602 k( 262) = ( 0.5552137 0.1134718 -0.4136235), wk = 0.0034602 k( 263) = ( 0.5515328 0.1127195 -0.3820058), wk = 0.0034602 k( 264) = ( 0.5478519 0.1119672 -0.3503882), wk = 0.0034602 k( 265) = ( 0.5441709 0.1112149 -0.3187705), wk = 0.0034602 k( 266) = ( 0.5404900 0.1104626 -0.2871529), wk = 0.0034602 k( 267) = ( 0.5368091 0.1097104 -0.2555353), wk = 0.0034602 k( 268) = ( 0.5331282 0.1089581 -0.2239176), wk = 0.0034602 k( 269) = ( 0.5294473 0.1082058 -0.1923000), wk = 0.0034602 k( 270) = ( 0.5257664 0.1074535 -0.1606823), wk = 0.0034602 k( 271) = ( 0.5220855 0.1067012 -0.1290647), wk = 0.0034602 k( 272) = ( 0.5184046 0.1059489 -0.0974471), wk = 0.0034602 k( 273) = ( 0.5147236 0.1051966 -0.0658294), wk = 0.0034602 k( 274) = ( 0.5110427 0.1044444 -0.0342118), wk = 0.0034602 k( 275) = ( 0.5073618 0.1036921 -0.0025941), wk = 0.0034602 k( 276) = ( 0.5036809 0.1029398 0.0290235), wk = 0.0034602 k( 277) = ( 0.5000000 0.1021875 0.0606412), wk = 0.0034602 k( 278) = ( 0.5000000 -1.1721480 -0.6955881), wk = 0.0034602 k( 279) = ( 0.5294473 -1.1628582 -0.6900753), wk = 0.0034602 k( 280) = ( 0.5588946 -1.1535684 -0.6845624), wk = 0.0034602 k( 281) = ( 0.5883419 -1.1442786 -0.6790496), wk = 0.0034602 k( 282) = ( 0.6177892 -1.1349889 -0.6735368), wk = 0.0034602 k( 283) = ( 0.6472365 -1.1256991 -0.6680239), wk = 0.0034602 k( 284) = ( 0.6766838 -1.1164093 -0.6625111), wk = 0.0034602 k( 285) = ( 0.7061311 -1.1071195 -0.6569983), wk = 0.0034602 k( 286) = ( 0.7355784 -1.0978298 -0.6514854), wk = 0.0034602 k( 287) = ( 0.7650257 -1.0885400 -0.6459726), wk = 0.0034602 k( 288) = ( 0.7944729 -1.0792502 -0.6404598), wk = 0.0034602 k( 289) = ( 0.8239202 -1.0699604 -0.6349469), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0034602 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0034602 k( 4) = ( 0.0333333 -0.0000000 0.0000000), wk = 0.0034602 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0034602 k( 6) = ( 0.0555556 -0.0000000 0.0000000), wk = 0.0034602 k( 7) = ( 0.0666667 -0.0000000 0.0000000), wk = 0.0034602 k( 8) = ( 0.0777778 0.0000000 0.0000000), wk = 0.0034602 k( 9) = ( 0.0888889 0.0000000 0.0000000), wk = 0.0034602 k( 10) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0034602 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0034602 k( 12) = ( 0.1222222 -0.0000000 0.0000000), wk = 0.0034602 k( 13) = ( 0.1333333 -0.0000000 0.0000000), wk = 0.0034602 k( 14) = ( 0.1444444 -0.0000000 -0.0000000), wk = 0.0034602 k( 15) = ( 0.1555556 0.0000000 0.0000000), wk = 0.0034602 k( 16) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0034602 k( 17) = ( 0.1777778 0.0000000 0.0000000), wk = 0.0034602 k( 18) = ( 0.1888889 -0.0000000 0.0000000), wk = 0.0034602 k( 19) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0034602 k( 20) = ( 0.2111111 -0.0000000 0.0000000), wk = 0.0034602 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0034602 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0034602 k( 23) = ( 0.2444444 -0.0000000 0.0000000), wk = 0.0034602 k( 24) = ( 0.2555556 -0.0000000 0.0000000), wk = 0.0034602 k( 25) = ( 0.2666667 -0.0000000 0.0000000), wk = 0.0034602 k( 26) = ( 0.2777778 -0.0000000 0.0000000), wk = 0.0034602 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0034602 k( 28) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0034602 k( 29) = ( 0.3111111 -0.0000000 -0.0000000), wk = 0.0034602 k( 30) = ( 0.3222222 -0.0000000 -0.0000000), wk = 0.0034602 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0034602 k( 32) = ( 0.3444444 -0.0000000 0.0000000), wk = 0.0034602 k( 33) = ( 0.3555556 0.0000000 0.0000000), wk = 0.0034602 k( 34) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0034602 k( 35) = ( 0.3777778 -0.0000000 0.0000000), wk = 0.0034602 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0034602 k( 37) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0034602 k( 38) = ( 0.4111111 -0.0000000 0.0000000), wk = 0.0034602 k( 39) = ( 0.4222222 -0.0000000 0.0000000), wk = 0.0034602 k( 40) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0034602 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0034602 k( 42) = ( 0.4555556 -0.0000000 0.0000000), wk = 0.0034602 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0034602 k( 44) = ( 0.4777778 -0.0000000 0.0000000), wk = 0.0034602 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0034602 k( 46) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034602 k( 47) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034602 k( 48) = ( 0.5000000 0.0062886 -0.0062886), wk = 0.0034602 k( 49) = ( 0.5000000 0.0125771 -0.0125771), wk = 0.0034602 k( 50) = ( 0.5000000 0.0188657 -0.0188657), wk = 0.0034602 k( 51) = ( 0.5000000 0.0251542 -0.0251543), wk = 0.0034602 k( 52) = ( 0.5000000 0.0314428 -0.0314428), wk = 0.0034602 k( 53) = ( 0.5000000 0.0377314 -0.0377314), wk = 0.0034602 k( 54) = ( 0.5000000 0.0440199 -0.0440199), wk = 0.0034602 k( 55) = ( 0.5000000 0.0503085 -0.0503085), wk = 0.0034602 k( 56) = ( 0.5000000 0.0565971 -0.0565971), wk = 0.0034602 k( 57) = ( 0.5000000 0.0628856 -0.0628856), wk = 0.0034602 k( 58) = ( 0.5000000 0.0691742 -0.0691742), wk = 0.0034602 k( 59) = ( 0.5000000 0.0754627 -0.0754627), wk = 0.0034602 k( 60) = ( 0.5000000 0.0817513 -0.0817513), wk = 0.0034602 k( 61) = ( 0.5000000 0.0880399 -0.0880399), wk = 0.0034602 k( 62) = ( 0.5000000 0.0943284 -0.0943284), wk = 0.0034602 k( 63) = ( 0.5000000 0.1006170 -0.1006170), wk = 0.0034602 k( 64) = ( 0.5000000 0.1069056 -0.1069056), wk = 0.0034602 k( 65) = ( 0.5000000 0.1131941 -0.1131941), wk = 0.0034602 k( 66) = ( 0.5000000 0.1194827 -0.1194827), wk = 0.0034602 k( 67) = ( 0.5000000 0.1257712 -0.1257713), wk = 0.0034602 k( 68) = ( 0.5000000 0.1320598 -0.1320598), wk = 0.0034602 k( 69) = ( 0.5000000 0.1383484 -0.1383484), wk = 0.0034602 k( 70) = ( 0.5000000 0.1446369 -0.1446369), wk = 0.0034602 k( 71) = ( 0.5000000 0.1509255 -0.1509255), wk = 0.0034602 k( 72) = ( 0.5000000 0.1572141 -0.1572141), wk = 0.0034602 k( 73) = ( 0.5000000 0.1635026 -0.1635026), wk = 0.0034602 k( 74) = ( 0.5000000 0.1697912 -0.1697912), wk = 0.0034602 k( 75) = ( 0.5000000 0.1760798 -0.1760798), wk = 0.0034602 k( 76) = ( 0.8239202 0.5000000 0.1760798), wk = 0.0034602 k( 77) = ( 0.8175689 0.5000000 0.1824311), wk = 0.0034602 k( 78) = ( 0.8112175 0.5000000 0.1887825), wk = 0.0034602 k( 79) = ( 0.8048661 0.5000000 0.1951339), wk = 0.0034602 k( 80) = ( 0.7985147 0.5000000 0.2014853), wk = 0.0034602 k( 81) = ( 0.7921634 0.5000000 0.2078366), wk = 0.0034602 k( 82) = ( 0.7858120 0.5000000 0.2141880), wk = 0.0034602 k( 83) = ( 0.7794606 0.5000000 0.2205394), wk = 0.0034602 k( 84) = ( 0.7731092 0.5000000 0.2268908), wk = 0.0034602 k( 85) = ( 0.7667578 0.5000000 0.2332421), wk = 0.0034602 k( 86) = ( 0.7604065 0.5000000 0.2395935), wk = 0.0034602 k( 87) = ( 0.7540551 0.5000000 0.2459449), wk = 0.0034602 k( 88) = ( 0.7477037 0.5000000 0.2522963), wk = 0.0034602 k( 89) = ( 0.7413523 0.5000000 0.2586477), wk = 0.0034602 k( 90) = ( 0.7350010 0.5000000 0.2649990), wk = 0.0034602 k( 91) = ( 0.7286496 0.5000000 0.2713504), wk = 0.0034602 k( 92) = ( 0.7222982 0.5000000 0.2777018), wk = 0.0034602 k( 93) = ( 0.7159468 0.5000000 0.2840532), wk = 0.0034602 k( 94) = ( 0.7095955 0.5000000 0.2904045), wk = 0.0034602 k( 95) = ( 0.7032441 0.5000000 0.2967559), wk = 0.0034602 k( 96) = ( 0.6968927 0.5000000 0.3031073), wk = 0.0034602 k( 97) = ( 0.6905413 0.5000000 0.3094587), wk = 0.0034602 k( 98) = ( 0.6841899 0.5000000 0.3158101), wk = 0.0034602 k( 99) = ( 0.6778386 0.5000000 0.3221614), wk = 0.0034602 k( 100) = ( 0.6714872 0.5000000 0.3285128), wk = 0.0034602 k( 101) = ( 0.6651358 0.5000000 0.3348642), wk = 0.0034602 k( 102) = ( 0.6587844 0.5000000 0.3412156), wk = 0.0034602 k( 103) = ( 0.6524331 0.5000000 0.3475669), wk = 0.0034602 k( 104) = ( 0.6460817 0.5000000 0.3539183), wk = 0.0034602 k( 105) = ( 0.6397303 0.5000000 0.3602697), wk = 0.0034602 k( 106) = ( 0.6333789 0.5000000 0.3666211), wk = 0.0034602 k( 107) = ( 0.6270275 0.5000000 0.3729724), wk = 0.0034602 k( 108) = ( 0.6206762 0.5000000 0.3793238), wk = 0.0034602 k( 109) = ( 0.6143248 0.5000000 0.3856752), wk = 0.0034602 k( 110) = ( 0.6079734 0.5000000 0.3920266), wk = 0.0034602 k( 111) = ( 0.6016220 0.5000000 0.3983780), wk = 0.0034602 k( 112) = ( 0.5952707 0.5000000 0.4047293), wk = 0.0034602 k( 113) = ( 0.5889193 0.5000000 0.4110807), wk = 0.0034602 k( 114) = ( 0.5825679 0.5000000 0.4174321), wk = 0.0034602 k( 115) = ( 0.5762165 0.5000000 0.4237835), wk = 0.0034602 k( 116) = ( 0.5698652 0.5000000 0.4301349), wk = 0.0034602 k( 117) = ( 0.5635138 0.5000000 0.4364862), wk = 0.0034602 k( 118) = ( 0.5571624 0.5000000 0.4428376), wk = 0.0034602 k( 119) = ( 0.5508110 0.5000000 0.4491890), wk = 0.0034602 k( 120) = ( 0.5444596 0.5000000 0.4555404), wk = 0.0034602 k( 121) = ( 0.5381083 0.5000000 0.4618917), wk = 0.0034602 k( 122) = ( 0.5317569 0.5000000 0.4682431), wk = 0.0034602 k( 123) = ( 0.5254055 0.5000000 0.4745945), wk = 0.0034602 k( 124) = ( 0.5190541 0.5000000 0.4809459), wk = 0.0034602 k( 125) = ( 0.5127027 0.5000000 0.4872973), wk = 0.0034602 k( 126) = ( 0.5063514 0.5000000 0.4936486), wk = 0.0034602 k( 127) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 129) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0034602 k( 130) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0034602 k( 131) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0034602 k( 132) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0034602 k( 133) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0034602 k( 134) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0034602 k( 135) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0034602 k( 136) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034602 k( 137) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0034602 k( 138) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0034602 k( 139) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0034602 k( 140) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0034602 k( 141) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0034602 k( 142) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0034602 k( 143) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0034602 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 146) = ( 0.0063781 -0.0000000 -0.0063781), wk = 0.0034602 k( 147) = ( 0.0127562 -0.0000000 -0.0127562), wk = 0.0034602 k( 148) = ( 0.0191343 0.0000000 -0.0191343), wk = 0.0034602 k( 149) = ( 0.0255124 -0.0000000 -0.0255124), wk = 0.0034602 k( 150) = ( 0.0318905 -0.0000000 -0.0318906), wk = 0.0034602 k( 151) = ( 0.0382687 -0.0000000 -0.0382687), wk = 0.0034602 k( 152) = ( 0.0446468 -0.0000000 -0.0446468), wk = 0.0034602 k( 153) = ( 0.0510249 -0.0000000 -0.0510249), wk = 0.0034602 k( 154) = ( 0.0574030 -0.0000000 -0.0574030), wk = 0.0034602 k( 155) = ( 0.0637811 -0.0000000 -0.0637811), wk = 0.0034602 k( 156) = ( 0.0701592 0.0000000 -0.0701592), wk = 0.0034602 k( 157) = ( 0.0765373 -0.0000000 -0.0765373), wk = 0.0034602 k( 158) = ( 0.0829154 -0.0000000 -0.0829154), wk = 0.0034602 k( 159) = ( 0.0892935 -0.0000000 -0.0892935), wk = 0.0034602 k( 160) = ( 0.0956717 -0.0000000 -0.0956717), wk = 0.0034602 k( 161) = ( 0.1020498 -0.0000000 -0.1020498), wk = 0.0034602 k( 162) = ( 0.1084279 -0.0000000 -0.1084279), wk = 0.0034602 k( 163) = ( 0.1148060 -0.0000000 -0.1148060), wk = 0.0034602 k( 164) = ( 0.1211841 -0.0000000 -0.1211841), wk = 0.0034602 k( 165) = ( 0.1275622 -0.0000000 -0.1275622), wk = 0.0034602 k( 166) = ( 0.1339403 -0.0000000 -0.1339403), wk = 0.0034602 k( 167) = ( 0.1403184 0.0000000 -0.1403184), wk = 0.0034602 k( 168) = ( 0.1466966 0.0000000 -0.1466966), wk = 0.0034602 k( 169) = ( 0.1530747 -0.0000000 -0.1530747), wk = 0.0034602 k( 170) = ( 0.1594528 -0.0000000 -0.1594528), wk = 0.0034602 k( 171) = ( 0.1658309 -0.0000000 -0.1658309), wk = 0.0034602 k( 172) = ( 0.1722090 -0.0000000 -0.1722090), wk = 0.0034602 k( 173) = ( 0.1785871 -0.0000000 -0.1785871), wk = 0.0034602 k( 174) = ( 0.1849652 -0.0000000 -0.1849652), wk = 0.0034602 k( 175) = ( 0.1913433 -0.0000000 -0.1913433), wk = 0.0034602 k( 176) = ( 0.1977214 -0.0000000 -0.1977214), wk = 0.0034602 k( 177) = ( 0.2040995 -0.0000000 -0.2040995), wk = 0.0034602 k( 178) = ( 0.2104777 -0.0000000 -0.2104777), wk = 0.0034602 k( 179) = ( 0.2168558 -0.0000000 -0.2168558), wk = 0.0034602 k( 180) = ( 0.2232339 -0.0000000 -0.2232339), wk = 0.0034602 k( 181) = ( 0.2296120 -0.0000000 -0.2296120), wk = 0.0034602 k( 182) = ( 0.2359901 -0.0000000 -0.2359901), wk = 0.0034602 k( 183) = ( 0.2423682 -0.0000000 -0.2423682), wk = 0.0034602 k( 184) = ( 0.2487463 -0.0000000 -0.2487463), wk = 0.0034602 k( 185) = ( 0.2551244 -0.0000000 -0.2551244), wk = 0.0034602 k( 186) = ( 0.2615026 -0.0000000 -0.2615026), wk = 0.0034602 k( 187) = ( 0.2678807 -0.0000000 -0.2678807), wk = 0.0034602 k( 188) = ( 0.2742588 -0.0000000 -0.2742588), wk = 0.0034602 k( 189) = ( 0.2806369 0.0000000 -0.2806369), wk = 0.0034602 k( 190) = ( 0.2870150 0.0000000 -0.2870150), wk = 0.0034602 k( 191) = ( 0.2933931 0.0000000 -0.2933931), wk = 0.0034602 k( 192) = ( 0.2997712 -0.0000000 -0.2997712), wk = 0.0034602 k( 193) = ( 0.3061493 -0.0000000 -0.3061493), wk = 0.0034602 k( 194) = ( 0.3125274 -0.0000000 -0.3125274), wk = 0.0034602 k( 195) = ( 0.3189055 -0.0000000 -0.3189055), wk = 0.0034602 k( 196) = ( 0.3252837 -0.0000000 -0.3252837), wk = 0.0034602 k( 197) = ( 0.3316618 -0.0000000 -0.3316618), wk = 0.0034602 k( 198) = ( 0.3380399 0.0000000 -0.3380399), wk = 0.0034602 k( 199) = ( 0.6619601 0.3380399 -0.0000000), wk = 0.0034602 k( 200) = ( 0.6557309 0.3442691 -0.0000000), wk = 0.0034602 k( 201) = ( 0.6495017 0.3504983 -0.0000000), wk = 0.0034602 k( 202) = ( 0.6432724 0.3567276 -0.0000000), wk = 0.0034602 k( 203) = ( 0.6370432 0.3629568 -0.0000000), wk = 0.0034602 k( 204) = ( 0.6308139 0.3691860 -0.0000000), wk = 0.0034602 k( 205) = ( 0.6245847 0.3754153 -0.0000000), wk = 0.0034602 k( 206) = ( 0.6183555 0.3816445 -0.0000000), wk = 0.0034602 k( 207) = ( 0.6121262 0.3878738 -0.0000000), wk = 0.0034602 k( 208) = ( 0.6058970 0.3941030 -0.0000000), wk = 0.0034602 k( 209) = ( 0.5996678 0.4003322 -0.0000000), wk = 0.0034602 k( 210) = ( 0.5934385 0.4065615 -0.0000000), wk = 0.0034602 k( 211) = ( 0.5872093 0.4127907 0.0000000), wk = 0.0034602 k( 212) = ( 0.5809801 0.4190199 -0.0000000), wk = 0.0034602 k( 213) = ( 0.5747508 0.4252492 -0.0000000), wk = 0.0034602 k( 214) = ( 0.5685216 0.4314784 -0.0000000), wk = 0.0034602 k( 215) = ( 0.5622923 0.4377076 -0.0000000), wk = 0.0034602 k( 216) = ( 0.5560631 0.4439369 -0.0000000), wk = 0.0034602 k( 217) = ( 0.5498339 0.4501661 0.0000000), wk = 0.0034602 k( 218) = ( 0.5436047 0.4563953 -0.0000000), wk = 0.0034602 k( 219) = ( 0.5373754 0.4626246 -0.0000000), wk = 0.0034602 k( 220) = ( 0.5311462 0.4688538 -0.0000000), wk = 0.0034602 k( 221) = ( 0.5249169 0.4750831 -0.0000000), wk = 0.0034602 k( 222) = ( 0.5186877 0.4813123 -0.0000000), wk = 0.0034602 k( 223) = ( 0.5124585 0.4875415 -0.0000000), wk = 0.0034602 k( 224) = ( 0.5062292 0.4937708 -0.0000000), wk = 0.0034602 k( 225) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034602 k( 226) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034602 k( 227) = ( 0.5269934 0.5269933 0.0293466), wk = 0.0034602 k( 228) = ( 0.5539867 0.5539867 0.0586933), wk = 0.0034602 k( 229) = ( 0.5809801 0.5809801 0.0880399), wk = 0.0034602 k( 230) = ( 0.6079734 0.6079734 0.1173865), wk = 0.0034602 k( 231) = ( 0.6349668 0.6349668 0.1467331), wk = 0.0034602 k( 232) = ( 0.6619601 0.6619601 0.1760798), wk = 0.0034602 k( 233) = ( 0.6619601 0.6619601 0.1760798), wk = 0.0034602 k( 234) = ( 0.6582792 0.6582792 0.1834416), wk = 0.0034602 k( 235) = ( 0.6545983 0.6545983 0.1908034), wk = 0.0034602 k( 236) = ( 0.6509174 0.6509174 0.1981652), wk = 0.0034602 k( 237) = ( 0.6472365 0.6472365 0.2055270), wk = 0.0034602 k( 238) = ( 0.6435556 0.6435556 0.2128889), wk = 0.0034602 k( 239) = ( 0.6398746 0.6398746 0.2202507), wk = 0.0034602 k( 240) = ( 0.6361937 0.6361937 0.2276125), wk = 0.0034602 k( 241) = ( 0.6325128 0.6325128 0.2349743), wk = 0.0034602 k( 242) = ( 0.6288319 0.6288319 0.2423362), wk = 0.0034602 k( 243) = ( 0.6251510 0.6251510 0.2496980), wk = 0.0034602 k( 244) = ( 0.6214701 0.6214701 0.2570598), wk = 0.0034602 k( 245) = ( 0.6177892 0.6177892 0.2644216), wk = 0.0034602 k( 246) = ( 0.6141083 0.6141083 0.2717835), wk = 0.0034602 k( 247) = ( 0.6104274 0.6104274 0.2791453), wk = 0.0034602 k( 248) = ( 0.6067464 0.6067464 0.2865071), wk = 0.0034602 k( 249) = ( 0.6030655 0.6030655 0.2938689), wk = 0.0034602 k( 250) = ( 0.5993846 0.5993846 0.3012308), wk = 0.0034602 k( 251) = ( 0.5957037 0.5957037 0.3085926), wk = 0.0034602 k( 252) = ( 0.5920228 0.5920228 0.3159544), wk = 0.0034602 k( 253) = ( 0.5883419 0.5883419 0.3233162), wk = 0.0034602 k( 254) = ( 0.5846610 0.5846610 0.3306780), wk = 0.0034602 k( 255) = ( 0.5809801 0.5809801 0.3380399), wk = 0.0034602 k( 256) = ( 0.5772991 0.5772991 0.3454017), wk = 0.0034602 k( 257) = ( 0.5736182 0.5736182 0.3527635), wk = 0.0034602 k( 258) = ( 0.5699373 0.5699373 0.3601253), wk = 0.0034602 k( 259) = ( 0.5662564 0.5662564 0.3674872), wk = 0.0034602 k( 260) = ( 0.5625755 0.5625755 0.3748490), wk = 0.0034602 k( 261) = ( 0.5588946 0.5588946 0.3822108), wk = 0.0034602 k( 262) = ( 0.5552137 0.5552137 0.3895726), wk = 0.0034602 k( 263) = ( 0.5515328 0.5515328 0.3969345), wk = 0.0034602 k( 264) = ( 0.5478519 0.5478519 0.4042963), wk = 0.0034602 k( 265) = ( 0.5441709 0.5441709 0.4116581), wk = 0.0034602 k( 266) = ( 0.5404900 0.5404900 0.4190199), wk = 0.0034602 k( 267) = ( 0.5368091 0.5368091 0.4263818), wk = 0.0034602 k( 268) = ( 0.5331282 0.5331282 0.4337436), wk = 0.0034602 k( 269) = ( 0.5294473 0.5294473 0.4411054), wk = 0.0034602 k( 270) = ( 0.5257664 0.5257664 0.4484672), wk = 0.0034602 k( 271) = ( 0.5220855 0.5220855 0.4558291), wk = 0.0034602 k( 272) = ( 0.5184046 0.5184046 0.4631909), wk = 0.0034602 k( 273) = ( 0.5147236 0.5147236 0.4705527), wk = 0.0034602 k( 274) = ( 0.5110427 0.5110427 0.4779145), wk = 0.0034602 k( 275) = ( 0.5073618 0.5073618 0.4852764), wk = 0.0034602 k( 276) = ( 0.5036809 0.5036809 0.4926382), wk = 0.0034602 k( 277) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 278) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034602 k( 279) = ( 0.5294473 0.0307309 0.0307309), wk = 0.0034602 k( 280) = ( 0.5588946 0.0614618 0.0614618), wk = 0.0034602 k( 281) = ( 0.5883419 0.0921927 0.0921927), wk = 0.0034602 k( 282) = ( 0.6177892 0.1229236 0.1229236), wk = 0.0034602 k( 283) = ( 0.6472365 0.1536545 0.1536545), wk = 0.0034602 k( 284) = ( 0.6766838 0.1843854 0.1843854), wk = 0.0034602 k( 285) = ( 0.7061311 0.2151163 0.2151163), wk = 0.0034602 k( 286) = ( 0.7355784 0.2458472 0.2458472), wk = 0.0034602 k( 287) = ( 0.7650257 0.2765781 0.2765781), wk = 0.0034602 k( 288) = ( 0.7944729 0.3073090 0.3073090), wk = 0.0034602 k( 289) = ( 0.8239202 0.3380399 0.3380399), wk = 0.0034602 Dense grid: 30025 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 23245 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 130, 36) NL pseudopotentials 0.13 Mb ( 65, 130) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.00 Mb ( 626) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 130, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.14 Mb ( 130, 2, 36) The potential is recalculated from file : ./Te3As2.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.5 secs Computing kpt #: 2 total cpu time spent up to now is 44.8 secs Computing kpt #: 3 total cpu time spent up to now is 46.8 secs Computing kpt #: 4 total cpu time spent up to now is 48.7 secs Computing kpt #: 5 total cpu time spent up to now is 51.1 secs Computing kpt #: 6 total cpu time spent up to now is 53.0 secs Computing kpt #: 7 total cpu time spent up to now is 54.9 secs Computing kpt #: 8 total cpu time spent up to now is 57.5 secs Computing kpt #: 9 total cpu time spent up to now is 59.5 secs Computing kpt #: 10 total cpu time spent up to now is 61.7 secs Computing kpt #: 11 total cpu time spent up to now is 64.0 secs Computing kpt #: 12 total cpu time spent up to now is 66.1 secs Computing kpt #: 13 total cpu time spent up to now is 68.4 secs Computing kpt #: 14 total cpu time spent up to now is 70.6 secs Computing kpt #: 15 total cpu time spent up to now is 72.7 secs Computing kpt #: 16 total cpu time spent up to now is 74.8 secs Computing kpt #: 17 total cpu time spent up to now is 77.2 secs Computing kpt #: 18 total cpu time spent up to now is 79.2 secs Computing kpt #: 19 total cpu time spent up to now is 81.3 secs Computing kpt #: 20 total cpu time spent up to now is 83.4 secs Computing kpt #: 21 total cpu time spent up to now is 86.0 secs Computing kpt #: 22 total cpu time spent up to now is 88.1 secs Computing kpt #: 23 total cpu time spent up to now is 90.0 secs Computing kpt #: 24 total cpu time spent up to now is 92.2 secs Computing kpt #: 25 total cpu time spent up to now is 94.1 secs Computing kpt #: 26 total cpu time spent up to now is 96.0 secs Computing kpt #: 27 total cpu time spent up to now is 98.2 secs Computing kpt #: 28 total cpu time spent up to now is 100.0 secs Computing kpt #: 29 total cpu time spent up to now is 102.0 secs Computing kpt #: 30 total cpu time spent up to now is 103.9 secs Computing kpt #: 31 total cpu time spent up to now is 105.9 secs Computing kpt #: 32 total cpu time spent up to now is 107.9 secs Computing kpt #: 33 total cpu time spent up to now is 109.6 secs Computing kpt #: 34 total cpu time spent up to now is 111.4 secs Computing kpt #: 35 total cpu time spent up to now is 113.3 secs Computing kpt #: 36 total cpu time spent up to now is 115.2 secs Computing kpt #: 37 total cpu time spent up to now is 117.1 secs Computing kpt #: 38 total cpu time spent up to now is 118.9 secs Computing kpt #: 39 total cpu time spent up to now is 120.8 secs Computing kpt #: 40 total cpu time spent up to now is 122.7 secs Computing kpt #: 41 total cpu time spent up to now is 124.5 secs Computing kpt #: 42 total cpu time spent up to now is 126.4 secs Computing kpt #: 43 total cpu time spent up to now is 128.3 secs Computing kpt #: 44 total cpu time spent up to now is 130.2 secs Computing kpt #: 45 total cpu time spent up to now is 132.2 secs Computing kpt #: 46 total cpu time spent up to now is 134.1 secs Computing kpt #: 47 total cpu time spent up to now is 136.0 secs Computing kpt #: 48 total cpu time spent up to now is 138.1 secs Computing kpt #: 49 total cpu time spent up to now is 140.0 secs Computing kpt #: 50 total cpu time spent up to now is 142.0 secs Computing kpt #: 51 total cpu time spent up to now is 144.0 secs Computing kpt #: 52 total cpu time spent up to now is 146.1 secs Computing kpt #: 53 total cpu time spent up to now is 148.6 secs Computing kpt #: 54 total cpu time spent up to now is 150.7 secs Computing kpt #: 55 total cpu time spent up to now is 153.1 secs Computing kpt #: 56 total cpu time spent up to now is 157.0 secs Computing kpt #: 57 total cpu time spent up to now is 159.1 secs Computing kpt #: 58 total cpu time spent up to now is 161.4 secs Computing kpt #: 59 total cpu time spent up to now is 163.7 secs Computing kpt #: 60 total cpu time spent up to now is 165.8 secs Computing kpt #: 61 total cpu time spent up to now is 167.9 secs Computing kpt #: 62 total cpu time spent up to now is 170.0 secs Computing kpt #: 63 total cpu time spent up to now is 172.4 secs Computing kpt #: 64 total cpu time spent up to now is 174.8 secs Computing kpt #: 65 total cpu time spent up to now is 177.2 secs Computing kpt #: 66 total cpu time spent up to now is 179.2 secs Computing kpt #: 67 total cpu time spent up to now is 181.2 secs Computing kpt #: 68 total cpu time spent up to now is 182.9 secs Computing kpt #: 69 total cpu time spent up to now is 184.8 secs Computing kpt #: 70 total cpu time spent up to now is 186.6 secs Computing kpt #: 71 total cpu time spent up to now is 188.2 secs Computing kpt #: 72 total cpu time spent up to now is 190.3 secs Computing kpt #: 73 total cpu time spent up to now is 192.3 secs Computing kpt #: 74 total cpu time spent up to now is 193.7 secs Computing kpt #: 75 total cpu time spent up to now is 195.0 secs Computing kpt #: 76 total cpu time spent up to now is 196.4 secs Computing kpt #: 77 total cpu time spent up to now is 198.0 secs Computing kpt #: 78 total cpu time spent up to now is 199.5 secs Computing kpt #: 79 total cpu time spent up to now is 201.0 secs Computing kpt #: 80 total cpu time spent up to now is 202.7 secs Computing kpt #: 81 total cpu time spent up to now is 204.2 secs Computing kpt #: 82 total cpu time spent up to now is 205.6 secs Computing kpt #: 83 total cpu time spent up to now is 207.0 secs Computing kpt #: 84 total cpu time spent up to now is 208.4 secs Computing kpt #: 85 total cpu time spent up to now is 209.9 secs Computing kpt #: 86 total cpu time spent up to now is 212.0 secs Computing kpt #: 87 total cpu time spent up to now is 213.4 secs Computing kpt #: 88 total cpu time spent up to now is 214.9 secs Computing kpt #: 89 total cpu time spent up to now is 216.4 secs Computing kpt #: 90 total cpu time spent up to now is 218.0 secs Computing kpt #: 91 total cpu time spent up to now is 219.6 secs Computing kpt #: 92 total cpu time spent up to now is 221.3 secs Computing kpt #: 93 total cpu time spent up to now is 222.9 secs Computing kpt #: 94 total cpu time spent up to now is 224.5 secs Computing kpt #: 95 total cpu time spent up to now is 226.0 secs Computing kpt #: 96 total cpu time spent up to now is 227.8 secs Computing kpt #: 97 total cpu time spent up to now is 229.9 secs Computing kpt #: 98 total cpu time spent up to now is 231.9 secs Computing kpt #: 99 total cpu time spent up to now is 233.6 secs Computing kpt #: 100 total cpu time spent up to now is 235.5 secs Computing kpt #: 101 total cpu time spent up to now is 237.5 secs Computing kpt #: 102 total cpu time spent up to now is 239.5 secs Computing kpt #: 103 total cpu time spent up to now is 241.5 secs Computing kpt #: 104 total cpu time spent up to now is 243.5 secs Computing kpt #: 105 total cpu time spent up to now is 245.4 secs Computing kpt #: 106 total cpu time spent up to now is 247.7 secs Computing kpt #: 107 total cpu time spent up to now is 250.2 secs Computing kpt #: 108 total cpu time spent up to now is 252.5 secs Computing kpt #: 109 total cpu time spent up to now is 254.3 secs Computing kpt #: 110 total cpu time spent up to now is 256.1 secs Computing kpt #: 111 total cpu time spent up to now is 258.0 secs Computing kpt #: 112 total cpu time spent up to now is 260.0 secs Computing kpt #: 113 total cpu time spent up to now is 261.9 secs Computing kpt #: 114 total cpu time spent up to now is 264.3 secs Computing kpt #: 115 total cpu time spent up to now is 266.9 secs Computing kpt #: 116 total cpu time spent up to now is 268.9 secs Computing kpt #: 117 total cpu time spent up to now is 271.5 secs Computing kpt #: 118 total cpu time spent up to now is 273.6 secs Computing kpt #: 119 total cpu time spent up to now is 275.6 secs Computing kpt #: 120 total cpu time spent up to now is 278.0 secs Computing kpt #: 121 total cpu time spent up to now is 280.1 secs Computing kpt #: 122 total cpu time spent up to now is 282.3 secs Computing kpt #: 123 total cpu time spent up to now is 284.2 secs Computing kpt #: 124 total cpu time spent up to now is 286.7 secs Computing kpt #: 125 total cpu time spent up to now is 288.8 secs Computing kpt #: 126 total cpu time spent up to now is 291.0 secs Computing kpt #: 127 total cpu time spent up to now is 292.8 secs Computing kpt #: 128 total cpu time spent up to now is 294.6 secs Computing kpt #: 129 total cpu time spent up to now is 296.5 secs Computing kpt #: 130 total cpu time spent up to now is 298.3 secs Computing kpt #: 131 total cpu time spent up to now is 300.3 secs Computing kpt #: 132 total cpu time spent up to now is 302.2 secs Computing kpt #: 133 total cpu time spent up to now is 304.2 secs Computing kpt #: 134 total cpu time spent up to now is 306.1 secs Computing kpt #: 135 total cpu time spent up to now is 308.0 secs Computing kpt #: 136 total cpu time spent up to now is 309.8 secs Computing kpt #: 137 total cpu time spent up to now is 311.9 secs Computing kpt #: 138 total cpu time spent up to now is 313.7 secs Computing kpt #: 139 total cpu time spent up to now is 316.0 secs Computing kpt #: 140 total cpu time spent up to now is 318.1 secs Computing kpt #: 141 total cpu time spent up to now is 320.1 secs Computing kpt #: 142 total cpu time spent up to now is 322.0 secs Computing kpt #: 143 total cpu time spent up to now is 323.8 secs Computing kpt #: 144 total cpu time spent up to now is 325.7 secs Computing kpt #: 145 total cpu time spent up to now is 327.6 secs Computing kpt #: 146 total cpu time spent up to now is 329.5 secs Computing kpt #: 147 total cpu time spent up to now is 331.7 secs Computing kpt #: 148 total cpu time spent up to now is 333.6 secs Computing kpt #: 149 total cpu time spent up to now is 335.4 secs Computing kpt #: 150 total cpu time spent up to now is 337.3 secs Computing kpt #: 151 total cpu time spent up to now is 339.9 secs Computing kpt #: 152 total cpu time spent up to now is 342.4 secs Computing kpt #: 153 total cpu time spent up to now is 344.3 secs Computing kpt #: 154 total cpu time spent up to now is 346.3 secs Computing kpt #: 155 total cpu time spent up to now is 348.4 secs Computing kpt #: 156 total cpu time spent up to now is 350.5 secs Computing kpt #: 157 total cpu time spent up to now is 352.9 secs Computing kpt #: 158 total cpu time spent up to now is 355.0 secs Computing kpt #: 159 total cpu time spent up to now is 357.5 secs Computing kpt #: 160 total cpu time spent up to now is 359.7 secs Computing kpt #: 161 total cpu time spent up to now is 361.7 secs Computing kpt #: 162 total cpu time spent up to now is 363.5 secs Computing kpt #: 163 total cpu time spent up to now is 365.4 secs Computing kpt #: 164 total cpu time spent up to now is 367.5 secs Computing kpt #: 165 total cpu time spent up to now is 369.6 secs Computing kpt #: 166 total cpu time spent up to now is 371.8 secs Computing kpt #: 167 total cpu time spent up to now is 374.2 secs Computing kpt #: 168 total cpu time spent up to now is 375.8 secs Computing kpt #: 169 total cpu time spent up to now is 378.4 secs Computing kpt #: 170 total cpu time spent up to now is 380.1 secs Computing kpt #: 171 total cpu time spent up to now is 381.7 secs Computing kpt #: 172 total cpu time spent up to now is 383.3 secs Computing kpt #: 173 total cpu time spent up to now is 384.9 secs Computing kpt #: 174 total cpu time spent up to now is 386.8 secs Computing kpt #: 175 total cpu time spent up to now is 388.8 secs Computing kpt #: 176 total cpu time spent up to now is 390.5 secs Computing kpt #: 177 total cpu time spent up to now is 392.1 secs Computing kpt #: 178 total cpu time spent up to now is 393.7 secs Computing kpt #: 179 total cpu time spent up to now is 395.4 secs Computing kpt #: 180 total cpu time spent up to now is 397.2 secs Computing kpt #: 181 total cpu time spent up to now is 399.0 secs Computing kpt #: 182 total cpu time spent up to now is 400.9 secs Computing kpt #: 183 total cpu time spent up to now is 403.5 secs Computing kpt #: 184 total cpu time spent up to now is 405.6 secs Computing kpt #: 185 total cpu time spent up to now is 407.8 secs Computing kpt #: 186 total cpu time spent up to now is 409.8 secs Computing kpt #: 187 total cpu time spent up to now is 411.9 secs Computing kpt #: 188 total cpu time spent up to now is 414.3 secs Computing kpt #: 189 total cpu time spent up to now is 416.1 secs Computing kpt #: 190 total cpu time spent up to now is 418.2 secs Computing kpt #: 191 total cpu time spent up to now is 420.2 secs Computing kpt #: 192 total cpu time spent up to now is 422.1 secs Computing kpt #: 193 total cpu time spent up to now is 424.0 secs Computing kpt #: 194 total cpu time spent up to now is 426.3 secs Computing kpt #: 195 total cpu time spent up to now is 428.1 secs Computing kpt #: 196 total cpu time spent up to now is 429.9 secs Computing kpt #: 197 total cpu time spent up to now is 431.7 secs Computing kpt #: 198 total cpu time spent up to now is 433.7 secs Computing kpt #: 199 total cpu time spent up to now is 437.1 secs Computing kpt #: 200 total cpu time spent up to now is 440.2 secs Computing kpt #: 201 total cpu time spent up to now is 442.8 secs Computing kpt #: 202 total cpu time spent up to now is 444.5 secs Computing kpt #: 203 total cpu time spent up to now is 446.1 secs Computing kpt #: 204 total cpu time spent up to now is 447.7 secs Computing kpt #: 205 total cpu time spent up to now is 449.4 secs Computing kpt #: 206 total cpu time spent up to now is 451.7 secs Computing kpt #: 207 total cpu time spent up to now is 453.4 secs Computing kpt #: 208 total cpu time spent up to now is 455.2 secs Computing kpt #: 209 total cpu time spent up to now is 457.0 secs Computing kpt #: 210 total cpu time spent up to now is 458.5 secs Computing kpt #: 211 total cpu time spent up to now is 459.9 secs Computing kpt #: 212 total cpu time spent up to now is 461.2 secs Computing kpt #: 213 total cpu time spent up to now is 462.8 secs Computing kpt #: 214 total cpu time spent up to now is 464.4 secs Computing kpt #: 215 total cpu time spent up to now is 466.5 secs Computing kpt #: 216 total cpu time spent up to now is 468.2 secs Computing kpt #: 217 total cpu time spent up to now is 470.4 secs Computing kpt #: 218 total cpu time spent up to now is 471.9 secs Computing kpt #: 219 total cpu time spent up to now is 473.5 secs Computing kpt #: 220 total cpu time spent up to now is 475.7 secs Computing kpt #: 221 total cpu time spent up to now is 477.9 secs Computing kpt #: 222 total cpu time spent up to now is 479.9 secs Computing kpt #: 223 total cpu time spent up to now is 481.8 secs Computing kpt #: 224 total cpu time spent up to now is 483.5 secs Computing kpt #: 225 total cpu time spent up to now is 485.0 secs Computing kpt #: 226 total cpu time spent up to now is 486.8 secs Computing kpt #: 227 total cpu time spent up to now is 488.8 secs Computing kpt #: 228 total cpu time spent up to now is 491.4 secs Computing kpt #: 229 total cpu time spent up to now is 493.2 secs Computing kpt #: 230 total cpu time spent up to now is 494.9 secs Computing kpt #: 231 total cpu time spent up to now is 496.8 secs Computing kpt #: 232 total cpu time spent up to now is 498.9 secs Computing kpt #: 233 total cpu time spent up to now is 500.6 secs Computing kpt #: 234 total cpu time spent up to now is 502.4 secs Computing kpt #: 235 total cpu time spent up to now is 504.5 secs Computing kpt #: 236 total cpu time spent up to now is 506.3 secs Computing kpt #: 237 total cpu time spent up to now is 508.0 secs Computing kpt #: 238 total cpu time spent up to now is 509.8 secs Computing kpt #: 239 total cpu time spent up to now is 511.7 secs Computing kpt #: 240 total cpu time spent up to now is 513.7 secs Computing kpt #: 241 total cpu time spent up to now is 515.6 secs Computing kpt #: 242 total cpu time spent up to now is 517.4 secs Computing kpt #: 243 total cpu time spent up to now is 519.2 secs Computing kpt #: 244 total cpu time spent up to now is 521.2 secs Computing kpt #: 245 total cpu time spent up to now is 523.0 secs Computing kpt #: 246 total cpu time spent up to now is 525.0 secs Computing kpt #: 247 total cpu time spent up to now is 527.0 secs Computing kpt #: 248 total cpu time spent up to now is 528.9 secs Computing kpt #: 249 total cpu time spent up to now is 530.8 secs Computing kpt #: 250 total cpu time spent up to now is 533.8 secs Computing kpt #: 251 total cpu time spent up to now is 536.7 secs Computing kpt #: 252 total cpu time spent up to now is 538.6 secs Computing kpt #: 253 total cpu time spent up to now is 540.5 secs Computing kpt #: 254 total cpu time spent up to now is 542.9 secs Computing kpt #: 255 total cpu time spent up to now is 545.4 secs Computing kpt #: 256 total cpu time spent up to now is 547.5 secs Computing kpt #: 257 total cpu time spent up to now is 549.7 secs Computing kpt #: 258 total cpu time spent up to now is 551.7 secs Computing kpt #: 259 total cpu time spent up to now is 555.2 secs Computing kpt #: 260 total cpu time spent up to now is 557.1 secs Computing kpt #: 261 total cpu time spent up to now is 559.4 secs Computing kpt #: 262 total cpu time spent up to now is 561.8 secs Computing kpt #: 263 total cpu time spent up to now is 563.9 secs Computing kpt #: 264 total cpu time spent up to now is 566.9 secs Computing kpt #: 265 total cpu time spent up to now is 568.8 secs Computing kpt #: 266 total cpu time spent up to now is 571.0 secs Computing kpt #: 267 total cpu time spent up to now is 573.4 secs Computing kpt #: 268 total cpu time spent up to now is 575.4 secs Computing kpt #: 269 total cpu time spent up to now is 578.4 secs Computing kpt #: 270 total cpu time spent up to now is 580.4 secs Computing kpt #: 271 total cpu time spent up to now is 582.4 secs Computing kpt #: 272 total cpu time spent up to now is 584.4 secs Computing kpt #: 273 total cpu time spent up to now is 586.3 secs Computing kpt #: 274 total cpu time spent up to now is 588.4 secs Computing kpt #: 275 total cpu time spent up to now is 590.7 secs Computing kpt #: 276 total cpu time spent up to now is 592.6 secs Computing kpt #: 277 total cpu time spent up to now is 594.4 secs Computing kpt #: 278 total cpu time spent up to now is 596.2 secs Computing kpt #: 279 total cpu time spent up to now is 598.1 secs Computing kpt #: 280 total cpu time spent up to now is 600.0 secs Computing kpt #: 281 total cpu time spent up to now is 602.1 secs Computing kpt #: 282 total cpu time spent up to now is 603.9 secs Computing kpt #: 283 total cpu time spent up to now is 605.6 secs Computing kpt #: 284 total cpu time spent up to now is 607.6 secs Computing kpt #: 285 total cpu time spent up to now is 609.6 secs Computing kpt #: 286 total cpu time spent up to now is 611.4 secs Computing kpt #: 287 total cpu time spent up to now is 613.2 secs Computing kpt #: 288 total cpu time spent up to now is 615.0 secs Computing kpt #: 289 total cpu time spent up to now is 616.9 secs ethr = 3.57E-11, avg # of iterations = 31.5 total cpu time spent up to now is 617.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2865 PWs) bands (ev): -7.5067 -7.5067 -7.0543 -7.0543 -4.6631 -4.6631 -1.7842 -1.7842 -1.4972 -1.4972 3.8479 3.8479 4.0255 4.0255 4.4007 4.4007 4.4749 4.4749 4.4967 4.4967 4.5407 4.5407 6.0685 6.0685 6.6385 6.6385 6.6929 6.6929 6.8353 6.8353 7.0342 7.0342 7.3596 7.3596 8.2357 8.2357 k = 0.0111-0.0260-0.0155 ( 2865 PWs) bands (ev): -7.5055 -7.5054 -7.0532 -7.0531 -4.6621 -4.6621 -1.7857 -1.7855 -1.4979 -1.4976 3.8288 3.8335 4.0091 4.0130 4.3609 4.3612 4.4479 4.4515 4.5217 4.5265 4.5964 4.5966 6.0603 6.0611 6.5787 6.5791 6.7339 6.7360 6.8370 6.8396 7.0541 7.0571 7.3649 7.3650 8.2360 8.2393 k = 0.0222-0.0521-0.0309 ( 2866 PWs) bands (ev): -7.5016 -7.5016 -7.0496 -7.0496 -4.6594 -4.6594 -1.7900 -1.7895 -1.4995 -1.4991 3.7800 3.7880 3.9651 3.9707 4.3046 4.3084 4.3991 4.4045 4.5957 4.6004 4.6759 4.6761 6.0371 6.0386 6.5028 6.5028 6.7290 6.7330 6.8801 6.8853 7.1096 7.1143 7.3809 7.3811 8.2398 8.2462 k = 0.0333-0.0781-0.0464 ( 2865 PWs) bands (ev): -7.4953 -7.4952 -7.0437 -7.0436 -4.6548 -4.6547 -1.7970 -1.7963 -1.5023 -1.5016 3.7086 3.7183 3.8971 3.9027 4.2531 4.2596 4.3622 4.3685 4.6728 4.6771 4.7567 4.7576 6.0016 6.0035 6.4352 6.4356 6.6851 6.6882 6.9444 6.9500 7.1906 7.1959 7.4075 7.4083 8.2454 8.2548 k = 0.0444-0.1042-0.0618 ( 2865 PWs) bands (ev): -7.4863 -7.4863 -7.0353 -7.0353 -4.6483 -4.6483 -1.8068 -1.8059 -1.5062 -1.5053 3.6217 3.6321 3.8118 3.8169 4.2050 4.2124 4.3341 4.3401 4.7466 4.7503 4.8330 4.8350 5.9592 5.9615 6.3783 6.3789 6.6303 6.6322 7.0039 7.0095 7.2887 7.2939 7.4453 7.4474 8.2507 8.2631 k = 0.0556-0.1302-0.0773 ( 2866 PWs) bands (ev): -7.4748 -7.4748 -7.0247 -7.0247 -4.6400 -4.6400 -1.8195 -1.8183 -1.5114 -1.5103 3.5247 3.5353 3.7158 3.7204 4.1576 4.1648 4.3094 4.3145 4.8108 4.8137 4.9018 4.9050 5.9184 5.9209 6.3293 6.3300 6.5731 6.5737 7.0568 7.0621 7.3943 7.3980 7.4961 7.5011 8.2536 8.2688 k = 0.0667-0.1563-0.0927 ( 2870 PWs) bands (ev): -7.4608 -7.4607 -7.0117 -7.0116 -4.6300 -4.6299 -1.8350 -1.8337 -1.5180 -1.5167 3.4216 3.4323 3.6136 3.6180 4.1098 4.1163 4.2841 4.2884 4.8547 4.8571 4.9653 4.9693 5.8876 5.8906 6.2840 6.2849 6.5179 6.5187 7.1048 7.1096 7.4938 7.4940 7.5664 7.5773 8.2524 8.2704 k = 0.0778-0.1823-0.1082 ( 2868 PWs) bands (ev): -7.4443 -7.4442 -6.9963 -6.9963 -4.6181 -4.6181 -1.8536 -1.8522 -1.5261 -1.5247 3.3153 3.3259 3.5081 3.5125 4.0609 4.0667 4.2562 4.2598 4.8676 4.8697 5.0278 5.0321 5.8720 5.8761 6.2389 6.2404 6.4699 6.4720 7.1493 7.1535 7.5742 7.5766 7.6614 7.6768 8.2472 8.2679 k = 0.0889-0.2084-0.1237 ( 2873 PWs) bands (ev): -7.4252 -7.4251 -6.9786 -6.9786 -4.6046 -4.6045 -1.8752 -1.8737 -1.5359 -1.5344 3.2075 3.2183 3.4012 3.4058 4.0108 4.0160 4.2246 4.2277 4.8471 4.8491 5.0898 5.0941 5.8692 5.8753 6.1949 6.1979 6.4328 6.4361 7.1912 7.1946 7.6497 7.6520 7.7640 7.7818 8.2406 8.2639 k = 0.1000-0.2344-0.1391 ( 2873 PWs) bands (ev): -7.4036 -7.4035 -6.9586 -6.9586 -4.5893 -4.5892 -1.9000 -1.8984 -1.5476 -1.5461 3.0998 3.1107 3.2943 3.2991 3.9595 3.9642 4.1891 4.1918 4.7985 4.8004 5.1495 5.1536 5.8659 5.8747 6.1615 6.1667 6.4072 6.4112 7.2307 7.2335 7.7265 7.7282 7.8556 7.8750 8.2403 8.2654 k = 0.1111-0.2605-0.1546 ( 2867 PWs) bands (ev): -7.3795 -7.3793 -6.9363 -6.9363 -4.5723 -4.5723 -1.9281 -1.9264 -1.5615 -1.5598 2.9932 3.0043 3.1884 3.1936 3.9072 3.9113 4.1499 4.1523 4.7290 4.7307 5.2050 5.2088 5.8438 5.8545 6.1541 6.1608 6.3915 6.3962 7.2680 7.2700 7.8043 7.8054 7.9208 7.9387 8.2611 8.2846 k = 0.1222-0.2865-0.1700 ( 2886 PWs) bands (ev): -7.3528 -7.3527 -6.9117 -6.9117 -4.5537 -4.5537 -1.9597 -1.9579 -1.5776 -1.5760 2.8884 2.8997 3.0843 3.0900 3.8539 3.8577 4.1072 4.1094 4.6455 4.6469 5.2550 5.2584 5.7961 5.8071 6.1756 6.1818 6.3843 6.3898 7.3024 7.3038 7.8758 7.8767 7.9557 7.9667 8.3122 8.3298 k = 0.1333-0.3126-0.1855 ( 2894 PWs) bands (ev): -7.3237 -7.3236 -6.8849 -6.8849 -4.5336 -4.5335 -1.9947 -1.9930 -1.5963 -1.5946 2.7859 2.7975 2.9830 2.9893 3.7999 3.8033 4.0615 4.0635 4.5532 4.5543 5.2978 5.3008 5.7320 5.7425 6.2113 6.2160 6.3859 6.3923 7.3333 7.3339 7.9041 7.9087 8.0018 8.0035 8.3793 8.3898 k = 0.1444-0.3386-0.2009 ( 2892 PWs) bands (ev): -7.2922 -7.2920 -6.8559 -6.8558 -4.5119 -4.5119 -2.0335 -2.0317 -1.6176 -1.6160 2.6861 2.6980 2.8852 2.8920 3.7453 3.7485 4.0132 4.0152 4.4557 4.4566 5.3302 5.3327 5.6628 5.6730 6.2453 6.2486 6.3980 6.4053 7.3591 7.3592 7.8875 7.8905 8.0755 8.0761 8.4383 8.4430 k = 0.1556-0.3647-0.2164 ( 2892 PWs) bands (ev): -7.2582 -7.2580 -6.8246 -6.8246 -4.4888 -4.4887 -2.0760 -2.0742 -1.6419 -1.6403 2.5894 2.6015 2.7917 2.7989 3.6903 3.6931 3.9629 3.9649 4.3557 4.3564 5.3452 5.3472 5.6009 5.6108 6.2679 6.2704 6.4212 6.4289 7.3776 7.3781 7.8605 7.8616 8.1531 8.1544 8.4755 8.4756 k = 0.1667-0.3907-0.2319 ( 2900 PWs) bands (ev): -7.2217 -7.2215 -6.7913 -6.7912 -4.4643 -4.4643 -2.1223 -2.1206 -1.6693 -1.6678 2.4957 2.5081 2.7031 2.7108 3.6349 3.6375 3.9110 3.9130 4.2552 4.2558 5.3296 5.3317 5.5618 5.5710 6.2781 6.2805 6.4502 6.4575 7.3876 7.3883 7.8369 7.8371 8.2255 8.2273 8.4936 8.4964 k = 0.1778-0.4168-0.2473 ( 2900 PWs) bands (ev): -7.1829 -7.1827 -6.7557 -6.7557 -4.4386 -4.4385 -2.1726 -2.1709 -1.7000 -1.6985 2.4052 2.4177 2.6200 2.6281 3.5791 3.5815 3.8579 3.8599 4.1557 4.1562 5.2787 5.2814 5.5519 5.5599 6.2796 6.2823 6.4767 6.4833 7.3881 7.3889 7.8229 7.8240 8.2844 8.2866 8.5126 8.5169 k = 0.1889-0.4428-0.2628 ( 2905 PWs) bands (ev): -7.1416 -7.1414 -6.7182 -6.7181 -4.4116 -4.4115 -2.2268 -2.2252 -1.7341 -1.7327 2.3179 2.3304 2.5432 2.5514 3.5232 3.5253 3.8039 3.8060 4.0584 4.0589 5.2056 5.2089 5.5590 5.5660 6.2750 6.2780 6.4947 6.5003 7.3804 7.3809 7.8222 7.8241 8.3210 8.3230 8.5459 8.5507 k = 0.2000-0.4689-0.2782 ( 2908 PWs) bands (ev): -7.0980 -7.0978 -6.6786 -6.6785 -4.3836 -4.3835 -2.2849 -2.2834 -1.7717 -1.7704 2.2337 2.2459 2.4729 2.4811 3.4670 3.4688 3.7495 3.7516 3.9643 3.9649 5.1226 5.1262 5.5712 5.5775 6.2651 6.2685 6.5013 6.5059 7.3670 7.3671 7.8346 7.8372 8.3345 8.3358 8.5960 8.6003 k = 0.2111-0.4949-0.2937 ( 2903 PWs) bands (ev): -7.0521 -7.0518 -6.6370 -6.6369 -4.3545 -4.3544 -2.3470 -2.3456 -1.8129 -1.8116 2.1526 2.1644 2.4095 2.4176 3.4106 3.4121 3.6948 3.6971 3.8744 3.8751 5.0355 5.0392 5.5829 5.5888 6.2497 6.2535 6.4965 6.4999 7.3505 7.3513 7.8580 7.8613 8.3325 8.3329 8.6543 8.6579 k = 0.2222-0.5210-0.3092 ( 2905 PWs) bands (ev): -7.0038 -7.0036 -6.5935 -6.5934 -4.3247 -4.3245 -2.4129 -2.4116 -1.8576 -1.8565 2.0744 2.0857 2.3532 2.3610 3.3540 3.3553 3.6402 3.6426 3.7894 3.7902 4.9469 4.9505 5.5914 5.5970 6.2281 6.2321 6.4824 6.4848 7.3329 7.3344 7.8905 7.8942 8.3218 8.3221 8.7128 8.7156 k = 0.2333-0.5470-0.3246 ( 2907 PWs) bands (ev): -6.9533 -6.9531 -6.5481 -6.5480 -4.2941 -4.2940 -2.4825 -2.4813 -1.9059 -1.9049 1.9990 2.0098 2.3041 2.3115 3.2974 3.2983 3.5859 3.5885 3.7098 3.7108 4.8578 4.8614 5.5951 5.6003 6.1995 6.2036 6.4628 6.4643 7.3147 7.3169 7.9303 7.9345 8.3064 8.3073 8.7669 8.7691 k = 0.2444-0.5731-0.3401 ( 2910 PWs) bands (ev): -6.9006 -6.9004 -6.5011 -6.5009 -4.2630 -4.2629 -2.5557 -2.5546 -1.9576 -1.9567 1.9265 1.9365 2.2621 2.2689 3.2410 3.2416 3.5324 3.5350 3.6360 3.6373 4.7691 4.7726 5.5922 5.5972 6.1643 6.1683 6.4414 6.4423 7.2954 7.2980 7.9760 7.9805 8.2889 8.2903 8.8144 8.8159 k = 0.2556-0.5991-0.3555 ( 2913 PWs) bands (ev): -6.8457 -6.8455 -6.4523 -6.4522 -4.2315 -4.2314 -2.6322 -2.6311 -2.0126 -2.0118 1.8565 1.8657 2.2270 2.2332 3.1852 3.1855 3.4800 3.4826 3.5682 3.5696 4.6811 4.6845 5.5809 5.5857 6.1243 6.1279 6.4211 6.4217 7.2744 7.2773 8.0262 8.0311 8.2705 8.2725 8.8549 8.8557 k = 0.2667-0.6251-0.3710 ( 2912 PWs) bands (ev): -6.7887 -6.7884 -6.4020 -6.4018 -4.1999 -4.1998 -2.7117 -2.7108 -2.0706 -2.0699 1.7889 1.7973 2.1988 2.2043 3.1305 3.1305 3.4291 3.4316 3.5060 3.5075 4.5941 4.5974 5.5594 5.5638 6.0828 6.0858 6.4031 6.4035 7.2512 7.2542 8.0789 8.0844 8.2529 8.2559 8.8884 8.8886 k = 0.2778-0.6512-0.3864 ( 2908 PWs) bands (ev): -6.7297 -6.7294 -6.3502 -6.3500 -4.1684 -4.1683 -2.7940 -2.7932 -2.1315 -2.1308 1.7235 1.7311 2.1770 2.1819 3.0775 3.0777 3.3803 3.3826 3.4490 3.4504 4.5083 4.5114 5.5258 5.5297 6.0436 6.0460 6.3875 6.3879 7.2256 7.2287 8.1295 8.1362 8.2401 8.2447 8.9153 8.9157 k = 0.2889-0.6772-0.4019 ( 2913 PWs) bands (ev): -6.6686 -6.6683 -6.2971 -6.2969 -4.1373 -4.1372 -2.8787 -2.8780 -2.1947 -2.1941 1.6600 1.6669 2.1616 2.1657 3.0270 3.0274 3.3340 3.3359 3.3966 3.3979 4.4239 4.4268 5.4793 5.4828 6.0099 6.0116 6.3741 6.3746 7.1979 7.2008 8.1621 8.1690 8.2492 8.2544 8.9366 8.9376 k = 0.3000-0.7033-0.4174 ( 2911 PWs) bands (ev): -6.6057 -6.6053 -6.2428 -6.2426 -4.1069 -4.1068 -2.9654 -2.9648 -2.2599 -2.2594 1.5984 1.6046 2.1521 2.1555 2.9799 2.9803 3.2902 3.2917 3.3484 3.3495 4.3409 4.3436 5.4205 5.4236 5.9829 5.9839 6.3625 6.3630 7.1682 7.1710 8.1629 8.1669 8.2958 8.2986 8.9534 8.9549 k = 0.3111-0.7293-0.4328 ( 2909 PWs) bands (ev): -6.5409 -6.5406 -6.1875 -6.1873 -4.0776 -4.0774 -3.0537 -3.0531 -2.3266 -2.3263 1.5385 1.5439 2.1483 2.1509 2.9367 2.9371 3.2490 3.2501 3.3044 3.3051 4.2595 4.2620 5.3514 5.3541 5.9623 5.9627 6.3525 6.3531 7.1371 7.1398 8.1497 8.1521 8.3575 8.3592 8.9664 8.9685 k = 0.3222-0.7554-0.4483 ( 2909 PWs) bands (ev): -6.4745 -6.4741 -6.1314 -6.1312 -4.0499 -4.0497 -3.1430 -3.1425 -2.3944 -2.3941 1.4801 1.4848 2.1497 2.1516 2.8980 2.8982 3.2100 3.2107 3.2645 3.2648 4.1797 4.1820 5.2745 5.2768 5.9468 5.9469 6.3438 6.3444 7.1051 7.1075 8.1330 8.1346 8.4239 8.4252 8.9765 8.9792 k = 0.3333-0.7814-0.4637 ( 2909 PWs) bands (ev): -6.4065 -6.4060 -6.0748 -6.0745 -4.0243 -4.0242 -3.2326 -3.2321 -2.4626 -2.4623 1.4233 1.4273 2.1561 2.1571 2.8639 2.8640 3.1729 3.1732 3.2289 3.2290 4.1016 4.1037 5.1923 5.1944 5.9350 5.9353 6.3363 6.3370 7.0725 7.0748 8.1157 8.1168 8.4922 8.4937 8.9845 8.9878 k = 0.3444-0.8075-0.4792 ( 2908 PWs) bands (ev): -6.3370 -6.3366 -6.0178 -6.0175 -4.0018 -4.0017 -3.3216 -3.3212 -2.5305 -2.5302 1.3680 1.3715 2.1668 2.1672 2.8344 2.8349 3.1373 3.1374 3.1976 3.1980 4.0253 4.0271 5.1070 5.1089 5.9259 5.9264 6.3299 6.3306 7.0399 7.0420 8.0984 8.0993 8.5613 8.5633 8.9915 8.9955 k = 0.3556-0.8335-0.4946 ( 2901 PWs) bands (ev): -6.2664 -6.2659 -5.9609 -5.9605 -3.9834 -3.9833 -3.4089 -3.4085 -2.5975 -2.5972 1.3145 1.3176 2.1812 2.1817 2.8097 2.8107 3.1029 3.1033 3.1711 3.1717 3.9508 3.9523 5.0204 5.0222 5.9187 5.9193 6.3246 6.3253 7.0078 7.0097 8.0818 8.0825 8.6301 8.6328 8.9987 9.0035 k = 0.3667-0.8596-0.5101 ( 2904 PWs) bands (ev): -6.1947 -6.1942 -5.9043 -5.9039 -3.9710 -3.9708 -3.4926 -3.4923 -2.6628 -2.6626 1.2630 1.2656 2.1988 2.2000 2.7895 2.7912 3.0701 3.0706 3.1492 3.1500 3.8784 3.8795 4.9340 4.9358 5.9127 5.9135 6.3203 6.3209 6.9764 6.9781 8.0659 8.0664 8.6969 8.7005 9.0079 9.0137 k = 0.3778-0.8856-0.5256 ( 2911 PWs) bands (ev): -6.1224 -6.1219 -5.8485 -5.8481 -3.9670 -3.9669 -3.5700 -3.5697 -2.7256 -2.7254 1.2137 1.2159 2.2193 2.2213 2.7737 2.7761 3.0389 3.0395 3.1320 3.1329 3.8079 3.8088 4.8491 4.8507 5.9077 5.9085 6.3168 6.3175 6.9461 6.9477 8.0509 8.0514 8.7590 8.7638 9.0219 9.0290 k = 0.3889-0.9117-0.5410 ( 2915 PWs) bands (ev): -6.0497 -6.0492 -5.7939 -5.7935 -3.9755 -3.9754 -3.6370 -3.6368 -2.7851 -2.7849 1.1670 1.1688 2.2423 2.2451 2.7620 2.7651 3.0096 3.0101 3.1193 3.1201 3.7397 3.7401 4.7666 4.7682 5.9033 5.9040 6.3143 6.3149 6.9173 6.9187 8.0370 8.0374 8.8126 8.8184 9.0454 9.0536 k = 0.4000-0.9377-0.5565 ( 2922 PWs) bands (ev): -5.9772 -5.9765 -5.7412 -5.7407 -4.0006 -4.0005 -3.6891 -3.6889 -2.8404 -2.8403 1.1232 1.1247 2.2671 2.2705 2.7539 2.7578 2.9822 2.9825 3.1110 3.1118 3.6738 3.6738 4.6876 4.6891 5.8993 5.9001 6.3126 6.3131 6.8902 6.8915 8.0242 8.0245 8.8533 8.8594 9.0833 9.0919 k = 0.4111-0.9638-0.5719 ( 2917 PWs) bands (ev): -5.9053 -5.9046 -5.6910 -5.6904 -4.0434 -4.0433 -3.7247 -3.7245 -2.8908 -2.8907 1.0827 1.0840 2.2930 2.2970 2.7492 2.7539 2.9567 2.9569 3.1071 3.1077 3.6100 3.6104 4.6131 4.6146 5.8958 5.8965 6.3115 6.3120 6.8652 6.8663 8.0126 8.0129 8.8802 8.8856 9.1370 9.1449 k = 0.4222-0.9898-0.5874 ( 2912 PWs) bands (ev): -5.8349 -5.8342 -5.6440 -5.6433 -4.0995 -4.0994 -3.7471 -3.7469 -2.9357 -2.9355 1.0459 1.0469 2.3191 2.3235 2.7475 2.7529 2.9332 2.9332 3.1074 3.1077 3.5490 3.5498 4.5440 4.5454 5.8926 5.8932 6.3111 6.3115 6.8424 6.8433 8.0023 8.0025 8.8964 8.9008 9.2026 9.2096 k = 0.4333-1.0159-0.6028 ( 2912 PWs) bands (ev): -5.7669 -5.7662 -5.6011 -5.6003 -4.1622 -4.1621 -3.7618 -3.7616 -2.9744 -2.9743 1.0131 1.0140 2.3446 2.3493 2.7485 2.7545 2.9114 2.9118 3.1119 3.1119 3.4910 3.4922 4.4812 4.4825 5.8897 5.8903 6.3111 6.3114 6.8221 6.8229 7.9932 7.9934 8.9059 8.9094 9.2757 9.2818 k = 0.4444-1.0419-0.6183 ( 2917 PWs) bands (ev): -5.7027 -5.7019 -5.5632 -5.5624 -4.2256 -4.2255 -3.7725 -3.7723 -3.0067 -3.0066 0.9848 0.9854 2.3686 2.3733 2.7520 2.7583 2.8915 2.8922 3.1200 3.1204 3.4363 3.4380 4.4258 4.4270 5.8873 5.8877 6.3114 6.3117 6.8045 6.8051 7.9855 7.9856 8.9117 8.9144 9.3532 9.3587 k = 0.4556-1.0680-0.6338 ( 2917 PWs) bands (ev): -5.6439 -5.6430 -5.5315 -5.5306 -4.2851 -4.2850 -3.7813 -3.7811 -3.0326 -3.0325 0.9611 0.9616 2.3901 2.3945 2.7578 2.7641 2.8735 2.8746 3.1319 3.1329 3.3854 3.3875 4.3787 4.3797 5.8852 5.8856 6.3119 6.3122 6.7897 6.7903 7.9791 7.9792 8.9152 8.9172 9.4334 9.4382 k = 0.4667-1.0940-0.6492 ( 2914 PWs) bands (ev): -5.5924 -5.5915 -5.5070 -5.5061 -4.3367 -4.3367 -3.7886 -3.7885 -3.0523 -3.0522 0.9424 0.9428 2.4081 2.4119 2.7654 2.7713 2.8573 2.8589 3.1476 3.1491 3.3387 3.3411 4.3409 4.3417 5.8836 5.8839 6.3125 6.3127 6.7781 6.7785 7.9741 7.9742 8.9175 8.9189 9.5148 9.5193 k = 0.4778-1.1201-0.6647 ( 2916 PWs) bands (ev): -5.5507 -5.5497 -5.4910 -5.4900 -4.3771 -4.3771 -3.7944 -3.7943 -3.0660 -3.0659 0.9290 0.9292 2.4219 2.4247 2.7741 2.7792 2.8434 2.8453 3.1670 3.1689 3.2968 3.2994 4.3132 4.3138 5.8824 5.8826 6.3130 6.3132 6.7697 6.7700 7.9706 7.9706 8.9189 8.9198 9.5963 9.6003 k = 0.4889-1.1461-0.6801 ( 2914 PWs) bands (ev): -5.5214 -5.5206 -5.4837 -5.4829 -4.4029 -4.4029 -3.7981 -3.7981 -3.0740 -3.0740 0.9208 0.9209 2.4308 2.4323 2.7825 2.7858 2.8330 2.8346 3.1892 3.1913 3.2610 3.2634 4.2964 4.2967 5.8817 5.8818 6.3134 6.3135 6.7646 6.7648 7.9684 7.9684 8.9197 8.9202 9.6747 9.6782 k = 0.5000-1.1721-0.6956 ( 2920 PWs) bands (ev): -5.5094 -5.5094 -5.4824 -5.4824 -4.4118 -4.4118 -3.7994 -3.7994 -3.0767 -3.0767 0.9181 0.9181 2.4343 2.4343 2.7875 2.7875 2.8294 2.8294 3.2061 3.2061 3.2419 3.2419 4.2908 4.2908 5.8815 5.8815 6.3136 6.3136 6.7630 6.7630 7.9677 7.9677 8.9201 8.9201 9.7262 9.7262 k = 0.5000-1.1721-0.6956 ( 2920 PWs) bands (ev): -5.5094 -5.5094 -5.4824 -5.4824 -4.4118 -4.4118 -3.7994 -3.7994 -3.0767 -3.0767 0.9181 0.9181 2.4343 2.4343 2.7875 2.7875 2.8294 2.8294 3.2061 3.2061 3.2419 3.2419 4.2908 4.2908 5.8815 5.8815 6.3136 6.3136 6.7630 6.7630 7.9677 7.9677 8.9201 8.9201 9.7262 9.7262 k = 0.5000-1.1561-0.7226 ( 2912 PWs) bands (ev): -5.5084 -5.5079 -5.4814 -5.4809 -4.4114 -4.4114 -3.8004 -3.8004 -3.0778 -3.0777 0.9187 0.9188 2.4305 2.4326 2.7665 2.7711 2.8141 2.8176 3.2230 3.2243 3.2555 3.2579 4.2918 4.2925 5.8705 5.8724 6.2848 6.2872 6.7985 6.7995 7.9673 7.9676 8.9298 8.9314 9.7237 9.7286 k = 0.5000-1.1401-0.7496 ( 2914 PWs) bands (ev): -5.5050 -5.5040 -5.4780 -5.4770 -4.4103 -4.4103 -3.8035 -3.8034 -3.0810 -3.0808 0.9204 0.9206 2.4203 2.4247 2.7170 2.7236 2.7791 2.7841 3.2677 3.2701 3.2930 3.2973 4.2954 4.2968 5.8397 5.8434 6.2200 6.2242 6.8874 6.8889 7.9674 7.9680 8.9593 8.9626 9.7212 9.7308 k = 0.5000-1.1241-0.7766 ( 2910 PWs) bands (ev): -5.4991 -5.4977 -5.4721 -5.4706 -4.4085 -4.4084 -3.8087 -3.8084 -3.0862 -3.0860 0.9232 0.9235 2.4014 2.4081 2.6516 2.6584 2.7368 2.7426 3.3268 3.3303 3.3435 3.3497 4.3016 4.3037 5.7905 5.7959 6.1442 6.1496 7.0040 7.0054 7.9701 7.9712 9.0056 9.0109 9.7185 9.7329 k = 0.5000-1.1080-0.8036 ( 2910 PWs) bands (ev): -5.4908 -5.4889 -5.4638 -5.4618 -4.4060 -4.4059 -3.8159 -3.8156 -3.0936 -3.0933 0.9271 0.9275 2.3709 2.3796 2.5783 2.5845 2.6983 2.7051 3.3889 3.3930 3.4011 3.4088 4.3104 4.3133 5.7266 5.7333 6.0679 6.0741 7.1350 7.1364 7.9783 7.9799 9.0646 9.0721 9.7156 9.7344 k = 0.5000-1.0920-0.8306 ( 2912 PWs) bands (ev): -5.4800 -5.4776 -5.4530 -5.4506 -4.4030 -4.4028 -3.8253 -3.8249 -3.1031 -3.1027 0.9319 0.9323 2.3275 2.3373 2.5013 2.5067 2.6709 2.6784 3.4442 3.4479 3.4668 3.4733 4.3218 4.3256 5.6535 5.6613 5.9931 5.9997 7.2747 7.2760 7.9946 7.9969 9.1316 9.1418 9.7121 9.7349 k = 0.5000-1.0760-0.8576 ( 2916 PWs) bands (ev): -5.4669 -5.4640 -5.4399 -5.4370 -4.3994 -4.3992 -3.8369 -3.8364 -3.1146 -3.1141 0.9373 0.9379 2.2728 2.2828 2.4228 2.4276 2.6562 2.6638 3.4906 3.4950 3.5330 3.5389 4.3358 4.3404 5.5775 5.5861 5.9185 5.9255 7.4203 7.4216 8.0208 8.0239 9.2018 9.2153 9.7078 9.7340 k = 0.5000-1.0600-0.8846 ( 2910 PWs) bands (ev): -5.4513 -5.4480 -5.4243 -5.4209 -4.3954 -4.3952 -3.8507 -3.8501 -3.1281 -3.1276 0.9433 0.9441 2.2108 2.2204 2.3446 2.3489 2.6523 2.6595 3.5273 3.5325 3.5961 3.6020 4.3521 4.3576 5.5040 5.5133 5.8432 5.8503 7.5703 7.5719 8.0579 8.0621 9.2699 9.2878 9.7023 9.7307 k = 0.5000-1.0439-0.9117 ( 2912 PWs) bands (ev): -5.4333 -5.4295 -5.4063 -5.4024 -4.3911 -4.3909 -3.8668 -3.8662 -3.1436 -3.1431 0.9496 0.9504 2.1453 2.1544 2.2678 2.2719 2.6563 2.6630 3.5524 3.5581 3.6548 3.6608 4.3705 4.3769 5.4375 5.4475 5.7670 5.7743 7.7235 7.7259 8.1059 8.1118 9.3302 9.3539 9.6953 9.7238 k = 0.5000-1.0279-0.9387 ( 2914 PWs) bands (ev): -5.4129 -5.4087 -5.3859 -5.3816 -4.3867 -4.3864 -3.8854 -3.8847 -3.1611 -3.1604 0.9557 0.9568 2.0794 2.0880 2.1936 2.1976 2.6660 2.6722 3.5639 3.5700 3.7078 3.7140 4.3907 4.3977 5.3813 5.3920 5.6908 5.6984 7.8790 7.8830 8.1643 8.1727 9.3759 9.4072 9.6866 9.7122 k = 0.5000-1.0119-0.9657 ( 2908 PWs) bands (ev): -5.3902 -5.3856 -5.3631 -5.3584 -4.3823 -4.3820 -3.9064 -3.9057 -3.1803 -3.1797 0.9614 0.9627 2.0152 2.0234 2.1231 2.1270 2.6801 2.6857 3.5606 3.5668 3.7540 3.7604 4.4120 4.4193 5.3377 5.3493 5.6163 5.6244 8.0357 8.0428 8.2320 8.2445 9.3990 9.4387 9.6778 9.6969 k = 0.5000-0.9958-0.9927 ( 2908 PWs) bands (ev): -5.3651 -5.3601 -5.3379 -5.3328 -4.3782 -4.3779 -3.9300 -3.9293 -3.2012 -3.2005 0.9662 0.9678 1.9542 1.9619 2.0573 2.0613 2.6977 2.7028 3.5420 3.5482 3.7923 3.7989 4.4336 4.4409 5.3082 5.3205 5.5458 5.5545 8.1903 8.2045 8.3073 8.3280 9.3920 9.4377 9.6721 9.6850 k = 0.5000-0.9798-1.0197 ( 2900 PWs) bands (ev): -5.3377 -5.3323 -5.3104 -5.3049 -4.3747 -4.3743 -3.9562 -3.9555 -3.2236 -3.2229 0.9698 0.9716 1.8970 1.9043 1.9975 2.0015 2.7181 2.7228 3.5087 3.5147 3.8214 3.8282 4.4546 4.4616 5.2928 5.3060 5.4819 5.4915 8.3327 8.3643 8.3909 8.4307 9.3546 9.4009 9.6719 9.6822 k = 0.5000-0.9638-1.0467 ( 2900 PWs) bands (ev): -5.3080 -5.3023 -5.2805 -5.2747 -4.3720 -4.3715 -3.9851 -3.9844 -3.2473 -3.2466 0.9716 0.9739 1.8440 1.8507 1.9451 1.9491 2.7409 2.7452 3.4621 3.4678 3.8398 3.8467 4.4745 4.4809 5.2903 5.3049 5.4271 5.4385 8.4460 8.4648 8.5365 8.5654 9.2949 9.3389 9.6758 9.6839 k = 0.5000-0.9478-1.0737 ( 2900 PWs) bands (ev): -5.2760 -5.2701 -5.2484 -5.2422 -4.3705 -4.3699 -4.0168 -4.0162 -3.2719 -3.2713 0.9715 0.9742 1.7950 1.8009 1.9017 1.9054 2.7656 2.7695 3.4042 3.4097 3.8457 3.8527 4.4931 4.4987 5.2976 5.3158 5.3839 5.3997 8.5362 8.5427 8.7015 8.7206 9.2233 9.2651 9.6796 9.6848 k = 0.5000-0.9317-1.1007 ( 2902 PWs) bands (ev): -5.2418 -5.2357 -5.2139 -5.2076 -4.3706 -4.3699 -4.0513 -4.0507 -3.2972 -3.2966 0.9694 0.9725 1.7495 1.7545 1.8684 1.8716 2.7917 2.7952 3.3377 3.3430 3.8376 3.8446 4.5112 4.5159 5.3073 5.3369 5.3540 5.3821 8.6078 8.6107 8.8665 8.8811 9.1496 9.1897 9.6769 9.6879 k = 0.5000-0.9157-1.1277 ( 2906 PWs) bands (ev): -5.2055 -5.1992 -5.1773 -5.1707 -4.3727 -4.3718 -4.0885 -4.0881 -3.3227 -3.3221 0.9652 0.9689 1.7075 1.7117 1.8457 1.8485 2.8183 2.8215 3.2653 3.2707 3.8143 3.8213 4.5298 4.5338 5.3107 5.3361 5.3682 5.3927 8.6521 8.6601 9.0260 9.0305 9.0954 9.1239 9.6697 9.6926 k = 0.5000-0.8997-1.1547 ( 2906 PWs) bands (ev): -5.1671 -5.1607 -5.1385 -5.1318 -4.3773 -4.3762 -4.1286 -4.1282 -3.3479 -3.3473 0.9595 0.9637 1.6692 1.6727 1.8333 1.8357 2.8436 2.8466 3.1908 3.1966 3.7759 3.7828 4.5502 4.5536 5.3136 5.3317 5.4060 5.4235 8.6619 8.6728 9.0198 9.0605 9.1955 9.2128 9.6624 9.6984 k = 0.5000-0.8837-1.1817 ( 2904 PWs) bands (ev): -5.1266 -5.1202 -5.0975 -5.0908 -4.3849 -4.3835 -4.1715 -4.1711 -3.3723 -3.3718 0.9527 0.9574 1.6349 1.6380 1.8308 1.8328 2.8629 2.8660 3.1202 3.1270 3.7232 3.7299 4.5733 4.5765 5.3231 5.3382 5.4496 5.4641 8.6326 8.6420 8.9866 9.0192 9.3464 9.3630 9.6594 9.7052 k = 0.5000-0.8676-1.2087 ( 2902 PWs) bands (ev): -5.0843 -5.0779 -5.0546 -5.0479 -4.3960 -4.3942 -4.2172 -4.2166 -3.3955 -3.3950 0.9457 0.9509 1.6049 1.6078 1.8372 1.8388 2.8646 2.8684 3.0666 3.0747 3.6582 3.6648 4.5997 4.6028 5.3406 5.3541 5.4975 5.5103 8.5729 8.5788 8.9543 8.9772 9.4782 9.4920 9.6673 9.7108 k = 0.5000-0.8516-1.2358 ( 2910 PWs) bands (ev): -5.0401 -5.0340 -5.0098 -5.0032 -4.4110 -4.4087 -4.2655 -4.2645 -3.4167 -3.4163 0.9392 0.9449 1.5795 1.5825 1.8515 1.8529 2.8326 2.8361 3.0487 3.0569 3.5833 3.5898 4.6293 4.6325 5.3651 5.3777 5.5482 5.5599 8.4954 8.4989 8.9096 8.9241 9.5551 9.5645 9.6844 9.7198 k = 0.5000-0.8356-1.2628 ( 2908 PWs) bands (ev): -4.9944 -4.9886 -4.9634 -4.9571 -4.4302 -4.4271 -4.3162 -4.3145 -3.4356 -3.4352 0.9341 0.9403 1.5588 1.5619 1.8730 1.8742 2.7716 2.7739 3.0626 3.0698 3.5011 3.5075 4.6620 4.6654 5.3952 5.4071 5.6007 5.6115 8.4092 8.4124 8.8486 8.8570 9.5690 9.5793 9.6958 9.7180 k = 0.5000-0.8195-1.2898 ( 2902 PWs) bands (ev): -4.9476 -4.9422 -4.9156 -4.9097 -4.4539 -4.4494 -4.3690 -4.3661 -3.4517 -3.4514 0.9310 0.9377 1.5428 1.5462 1.9008 1.9018 2.6980 2.6995 3.0903 3.0971 3.4145 3.4211 4.6974 4.7010 5.4296 5.4411 5.6540 5.6641 8.3201 8.3240 8.7736 8.7777 9.5603 9.5683 9.6988 9.7128 k = 0.5000-0.8035-1.3168 ( 2906 PWs) bands (ev): -4.9002 -4.8955 -4.8672 -4.8619 -4.4819 -4.4753 -4.4232 -4.4182 -3.4648 -3.4645 0.9308 0.9378 1.5315 1.5351 1.9341 1.9349 2.6209 2.6223 3.1196 3.1275 3.3282 3.3361 4.7351 4.7390 5.4669 5.4783 5.7072 5.7168 8.2316 8.2363 8.6884 8.6899 9.5424 9.5487 9.6963 9.7060 k = 0.5000-0.7875-1.3438 ( 2908 PWs) bands (ev): -4.8541 -4.8497 -4.8195 -4.8149 -4.5141 -4.5034 -4.4774 -4.4684 -3.4747 -3.4745 0.9337 0.9412 1.5245 1.5285 1.9724 1.9729 2.5445 2.5460 3.1298 3.1421 3.2594 3.2714 4.7748 4.7790 5.5063 5.5176 5.7595 5.7688 8.1460 8.1512 8.5960 8.5974 9.5193 9.5246 9.6901 9.6975 k = 0.5000-0.7715-1.3708 ( 2908 PWs) bands (ev): -4.8131 -4.8078 -4.7761 -4.7710 -4.5499 -4.5355 -4.5233 -4.5106 -3.4814 -3.4811 0.9404 0.9481 1.5216 1.5259 2.0150 2.0153 2.4707 2.4726 3.0816 3.0930 3.2558 3.2666 4.8161 4.8206 5.5465 5.5581 5.8103 5.8194 8.0647 8.0704 8.4999 8.5024 9.4922 9.4972 9.6807 9.6869 k = 0.5000-0.7554-1.3978 ( 2910 PWs) bands (ev): -4.7859 -4.7780 -4.7458 -4.7380 -4.5819 -4.5733 -4.5426 -4.5349 -3.4849 -3.4847 0.9509 0.9590 1.5225 1.5271 2.0614 2.0616 2.4011 2.4033 2.9967 3.0058 3.2921 3.3003 4.8587 4.8636 5.5867 5.5988 5.8586 5.8677 7.9893 7.9953 8.4029 8.4064 9.4621 9.4668 9.6685 9.6740 k = 0.5000-0.7394-1.4248 ( 2906 PWs) bands (ev): -4.7850 -4.7771 -4.7443 -4.7366 -4.5876 -4.5806 -4.5376 -4.5316 -3.4855 -3.4852 0.9656 0.9740 1.5266 1.5315 2.1113 2.1114 2.3367 2.3394 2.9033 2.9114 3.3379 3.3448 4.9024 4.9077 5.6258 5.6386 5.9038 5.9131 7.9210 7.9271 8.3068 8.3111 9.4291 9.4337 9.6536 9.6586 k = 0.5000-0.7234-1.4518 ( 2906 PWs) bands (ev): -4.8153 -4.8104 -4.7749 -4.7702 -4.5577 -4.5493 -4.5078 -4.5011 -3.4833 -3.4831 0.9846 0.9932 1.5332 1.5384 2.1640 2.1644 2.2785 2.2818 2.8083 2.8159 3.3875 3.3938 4.9469 4.9526 5.6628 5.6766 5.9452 5.9549 7.8610 7.8673 8.2131 8.2181 9.3935 9.3979 9.6361 9.6407 k = 0.8239-0.6572-1.3305 ( 2906 PWs) bands (ev): -4.8153 -4.8104 -4.7749 -4.7702 -4.5577 -4.5493 -4.5078 -4.5011 -3.4833 -3.4831 0.9846 0.9932 1.5332 1.5384 2.1640 2.1644 2.2785 2.2818 2.8083 2.8159 3.3875 3.3938 4.9469 4.9526 5.6628 5.6766 5.9452 5.9549 7.8610 7.8673 8.2131 8.2181 9.3935 9.3979 9.6361 9.6407 k = 0.8176-0.6423-1.3033 ( 2908 PWs) bands (ev): -4.8681 -4.8644 -4.8231 -4.8190 -4.5089 -4.4999 -4.4614 -4.4541 -3.4786 -3.4783 1.0081 1.0169 1.5417 1.5472 2.2197 2.2206 2.2272 2.2312 2.7133 2.7205 3.4401 3.4461 4.9923 4.9985 5.6968 5.7118 5.9824 5.9928 7.8101 7.8165 8.1224 8.1280 9.3550 9.3594 9.6158 9.6200 k = 0.8112-0.6274-1.2760 ( 2908 PWs) bands (ev): -4.9315 -4.9280 -4.8795 -4.8754 -4.4522 -4.4432 -4.4068 -4.3993 -3.4714 -3.4712 1.0359 1.0449 1.5512 1.5570 2.1843 2.1886 2.2776 2.2787 2.6209 2.6279 3.4945 3.5002 5.0379 5.0447 5.7262 5.7427 6.0145 6.0259 7.7700 7.7766 8.0369 8.0431 9.3142 9.3185 9.5928 9.5968 k = 0.8049-0.6125-1.2487 ( 2906 PWs) bands (ev): -5.0000 -4.9966 -4.9409 -4.9371 -4.3916 -4.3826 -4.3482 -4.3406 -3.4621 -3.4618 1.0680 1.0772 1.5607 1.5667 2.1506 2.1556 2.3345 2.3366 2.5344 2.5408 3.5504 3.5560 5.0835 5.0910 5.7497 5.7678 6.0412 6.0537 7.7413 7.7482 7.9581 7.9651 9.2712 9.2754 9.5672 9.5710 k = 0.7985-0.5976-1.2214 ( 2908 PWs) bands (ev): -5.0713 -5.0680 -5.0061 -5.0025 -4.3286 -4.3197 -4.2877 -4.2800 -3.4505 -3.4501 1.1043 1.1136 1.5694 1.5755 2.1266 2.1324 2.3730 2.3794 2.4724 2.4751 3.6076 3.6131 5.1286 5.1370 5.7662 5.7859 6.0624 6.0761 7.7242 7.7319 7.8876 7.8958 9.2262 9.2303 9.5391 9.5427 k = 0.7922-0.5827-1.1941 ( 2908 PWs) bands (ev): -5.1443 -5.1413 -5.0741 -5.0708 -4.2641 -4.2550 -4.2267 -4.2188 -3.4364 -3.4360 1.1444 1.1538 1.5768 1.5829 2.1114 2.1181 2.3346 2.3450 2.4945 2.4951 3.6658 3.6713 5.1730 5.1824 5.7747 5.7962 6.0780 6.0926 7.7175 7.7271 7.8274 7.8379 9.1794 9.1834 9.5086 9.5121 k = 0.7858-0.5678-1.1669 ( 2906 PWs) bands (ev): -5.2187 -5.2158 -5.1442 -5.1411 -4.1986 -4.1890 -4.1662 -4.1578 -3.4197 -3.4192 1.1882 1.1976 1.5831 1.5890 2.1009 2.1088 2.2699 2.2810 2.5559 2.5562 3.7250 3.7305 5.2160 5.2267 5.7751 5.7983 6.0879 6.1032 7.7162 7.7297 7.7826 7.7973 9.1309 9.1348 9.4759 9.4792 k = 0.7795-0.5530-1.1396 ( 2904 PWs) bands (ev): -5.2938 -5.2911 -5.2159 -5.2131 -4.1329 -4.1222 -4.1072 -4.0976 -3.3996 -3.3990 1.2351 1.2446 1.5889 1.5944 2.0837 2.0910 2.2234 2.2338 2.6241 2.6245 3.7849 3.7904 5.2570 5.2693 5.7678 5.7928 6.0917 6.1075 7.7078 7.7195 7.7741 7.7871 9.0810 9.0849 9.4412 9.4443 k = 0.7731-0.5381-1.1123 ( 2900 PWs) bands (ev): -5.3694 -5.3669 -5.2888 -5.2861 -4.0688 -4.0568 -4.0491 -4.0383 -3.3755 -3.3748 1.2845 1.2939 1.5956 1.6005 2.0446 2.0484 2.2147 2.2214 2.6953 2.6960 3.8454 3.8509 5.2953 5.3096 5.7538 5.7810 6.0891 6.1051 7.6920 7.6985 7.7995 7.8073 9.0300 9.0338 9.4046 9.4077 k = 0.7668-0.5232-1.0850 ( 2906 PWs) bands (ev): -5.4453 -5.4429 -5.3624 -5.3600 -4.0098 -4.0023 -3.9840 -3.9775 -3.3464 -3.3456 1.3355 1.3445 1.6051 1.6092 1.9891 1.9902 2.2348 2.2386 2.7686 2.7695 3.9063 3.9119 5.3294 5.3464 5.7353 5.7651 6.0797 6.0958 7.6818 7.6861 7.8387 7.8443 8.9781 8.9818 9.3664 9.3694 k = 0.7604-0.5083-1.0578 ( 2906 PWs) bands (ev): -5.5212 -5.5189 -5.4366 -5.4343 -3.9597 -3.9561 -3.9157 -3.9132 -3.3113 -3.3104 1.3864 1.3948 1.6197 1.6227 1.9292 1.9304 2.2697 2.2721 2.8435 2.8447 3.9674 3.9730 5.3580 5.3780 5.7147 5.7479 6.0638 6.0801 7.6822 7.6857 7.8869 7.8916 8.9257 8.9294 9.3270 9.3299 k = 0.7541-0.4934-1.0305 ( 2910 PWs) bands (ev): -5.5970 -5.5948 -5.5110 -5.5088 -3.9187 -3.9170 -3.8473 -3.8463 -3.2694 -3.2684 1.4347 1.4419 1.6425 1.6439 1.8719 1.8737 2.3139 2.3156 2.9196 2.9211 4.0285 4.0342 5.3786 5.4020 5.6958 5.7327 6.0418 6.0584 7.6940 7.6972 7.9422 7.9465 8.8732 8.8768 9.2865 9.2894 k = 0.7477-0.4785-1.0032 ( 2912 PWs) bands (ev): -5.6724 -5.6703 -5.5853 -5.5833 -3.8862 -3.8853 -3.7791 -3.7783 -3.2201 -3.2191 1.4770 1.4825 1.6756 1.6765 1.8208 1.8229 2.3646 2.3661 2.9969 2.9986 4.0893 4.0951 5.3891 5.4150 5.6826 5.7229 6.0147 6.0320 7.7167 7.7198 8.0029 8.0069 8.8212 8.8247 9.2454 9.2483 k = 0.7414-0.4636-0.9759 ( 2908 PWs) bands (ev): -5.7473 -5.7453 -5.6593 -5.6574 -3.8618 -3.8613 -3.7114 -3.7102 -3.1636 -3.1624 1.5098 1.5137 1.7194 1.7220 1.7793 1.7819 2.4205 2.4217 3.0749 3.0769 4.1498 4.1556 5.3881 5.4147 5.6783 5.7208 5.9839 6.0024 7.7491 7.7522 8.0673 8.0711 8.7703 8.7737 9.2040 9.2069 k = 0.7350-0.4487-0.9486 ( 2904 PWs) bands (ev): -5.8215 -5.8196 -5.7329 -5.7311 -3.8449 -3.8446 -3.6441 -3.6428 -3.1000 -3.0989 1.5307 1.5336 1.7457 1.7468 1.7796 1.7863 2.4804 2.4815 3.1534 3.1557 4.2095 4.2154 5.3761 5.4014 5.6829 5.7264 5.9511 5.9716 7.7897 7.7929 8.1337 8.1370 8.7218 8.7250 9.1627 9.1655 k = 0.7286-0.4338-0.9214 ( 2908 PWs) bands (ev): -5.8950 -5.8931 -5.8059 -5.8041 -3.8348 -3.8346 -3.5777 -3.5764 -3.0303 -3.0292 1.5374 1.5407 1.7369 1.7376 1.8432 1.8505 2.5435 2.5445 3.2321 3.2348 4.2681 4.2741 5.3558 5.3786 5.6932 5.7373 5.9185 5.9419 7.8368 7.8400 8.1996 8.2021 8.6776 8.6806 9.1219 9.1247 k = 0.7223-0.4189-0.8941 ( 2908 PWs) bands (ev): -5.9675 -5.9657 -5.8780 -5.8764 -3.8307 -3.8305 -3.5125 -3.5112 -2.9553 -2.9542 1.5313 1.5353 1.7456 1.7473 1.9150 1.9230 2.6091 2.6100 3.3108 3.3138 4.3254 4.3315 5.3303 5.3502 5.7044 5.7497 5.8891 5.9161 7.8885 7.8916 8.2612 8.2621 8.6410 8.6442 9.0820 9.0850 k = 0.7159-0.4041-0.8668 ( 2904 PWs) bands (ev): -6.0389 -6.0372 -5.9492 -5.9476 -3.8317 -3.8315 -3.4488 -3.4475 -2.8759 -2.8747 1.5181 1.5226 1.7709 1.7732 1.9918 2.0003 2.6765 2.6773 3.3889 3.3923 4.3810 4.3872 5.3024 5.3195 5.7124 5.7582 5.8674 5.8973 7.9425 7.9454 8.3100 8.3120 8.6179 8.6230 9.0438 9.0469 k = 0.7096-0.3892-0.8395 ( 2908 PWs) bands (ev): -6.1091 -6.1075 -6.0192 -6.0178 -3.8370 -3.8369 -3.3868 -3.3855 -2.7927 -2.7916 1.5038 1.5086 1.8079 1.8106 2.0723 2.0812 2.7453 2.7459 3.4660 3.4698 4.4345 4.4408 5.2744 5.2891 5.7145 5.7571 5.8591 5.8878 7.9958 7.9984 8.3374 8.3437 8.6171 8.6259 9.0079 9.0114 k = 0.7032-0.3743-0.8123 ( 2908 PWs) bands (ev): -6.1781 -6.1766 -6.0881 -6.0867 -3.8461 -3.8460 -3.3269 -3.3257 -2.7067 -2.7056 1.4923 1.4972 1.8537 1.8566 2.1557 2.1649 2.8148 2.8153 3.5416 3.5459 4.4855 4.4920 5.2481 5.2606 5.7109 5.7467 5.8641 5.8877 8.0437 8.0463 8.3437 8.3543 8.6416 8.6544 8.9758 8.9802 k = 0.6969-0.3594-0.7850 ( 2910 PWs) bands (ev): -6.2457 -6.2442 -6.1557 -6.1543 -3.8583 -3.8582 -3.2693 -3.2681 -2.6183 -2.6172 1.4856 1.4906 1.9065 1.9095 2.2414 2.2508 2.8845 2.8849 3.6150 3.6197 4.5336 4.5404 5.2250 5.2355 5.7048 5.7336 5.8762 5.8944 8.0787 8.0821 8.3424 8.3565 8.6814 8.6979 8.9498 8.9560 k = 0.6905-0.3445-0.7577 ( 2908 PWs) bands (ev): -6.3118 -6.3104 -6.2218 -6.2205 -3.8731 -3.8730 -3.2143 -3.2131 -2.5280 -2.5270 1.4849 1.4899 1.9654 1.9685 2.3288 2.3383 2.9538 2.9545 3.6855 3.6906 4.5784 4.5859 5.2062 5.2154 5.7000 5.7234 5.8905 5.9046 8.0929 8.0970 8.3495 8.3659 8.7215 8.7417 8.9348 8.9435 k = 0.6842-0.3296-0.7304 ( 2912 PWs) bands (ev): -6.3764 -6.3751 -6.2864 -6.2852 -3.8902 -3.8901 -3.1621 -3.1610 -2.4364 -2.4355 1.4909 1.4960 2.0298 2.0331 2.4175 2.4271 3.0224 3.0233 3.7520 3.7575 4.6198 4.6284 5.1928 5.2017 5.6994 5.7188 5.9047 5.9162 8.0842 8.0882 8.3708 8.3880 8.7499 8.7723 8.9385 8.9487 k = 0.6778-0.3147-0.7031 ( 2910 PWs) bands (ev): -6.4394 -6.4381 -6.3494 -6.3483 -3.9090 -3.9089 -3.1128 -3.1118 -2.3439 -2.3430 1.5041 1.5093 2.0993 2.1027 2.5071 2.5168 3.0899 3.0912 3.8136 3.8195 4.6580 4.6682 5.1859 5.1956 5.7048 5.7215 5.9177 5.9277 8.0586 8.0619 8.3996 8.4163 8.7634 8.7846 8.9620 8.9711 k = 0.6715-0.2998-0.6759 ( 2908 PWs) bands (ev): -6.5006 -6.4994 -6.4108 -6.4097 -3.9294 -3.9293 -3.0667 -3.0657 -2.2507 -2.2499 1.5248 1.5300 2.1736 2.1771 2.5971 2.6068 3.1559 3.1575 3.8691 3.8754 4.6934 4.7056 5.1864 5.1979 5.7174 5.7322 5.9292 5.9383 8.0235 8.0261 8.4257 8.4411 8.7697 8.7881 8.9916 8.9995 k = 0.6651-0.2849-0.6486 ( 2902 PWs) bands (ev): -6.5601 -6.5589 -6.4703 -6.4693 -3.9509 -3.9508 -3.0239 -3.0229 -2.1574 -2.1565 1.5533 1.5585 2.2522 2.2559 2.6871 2.6968 3.2201 3.2221 3.9175 3.9240 4.7272 4.7413 5.1956 5.2093 5.7374 5.7511 5.9387 5.9478 7.9834 7.9855 8.4419 8.4551 8.7767 8.7923 9.0104 9.0201 k = 0.6588-0.2701-0.6213 ( 2898 PWs) bands (ev): -6.6178 -6.6167 -6.5281 -6.5271 -3.9734 -3.9733 -2.9845 -2.9835 -2.0641 -2.0633 1.5896 1.5949 2.3348 2.3386 2.7767 2.7863 3.2823 3.2848 3.9579 3.9646 4.7603 4.7762 5.2141 5.2300 5.7648 5.7781 5.9463 5.9562 7.9410 7.9428 8.4448 8.4551 8.7855 8.7999 9.0064 9.0203 k = 0.6524-0.2552-0.5940 ( 2890 PWs) bands (ev): -6.6736 -6.6725 -6.5840 -6.5830 -3.9965 -3.9964 -2.9484 -2.9474 -1.9713 -1.9705 1.6339 1.6392 2.4209 2.4250 2.8652 2.8747 3.3425 3.3454 3.9899 3.9966 4.7940 4.8113 5.2424 5.2601 5.7989 5.8130 5.9520 5.9638 7.8976 7.8994 8.4342 8.4416 8.7913 8.8068 8.9777 8.9960 k = 0.6461-0.2403-0.5668 ( 2898 PWs) bands (ev): -6.7274 -6.7264 -6.6379 -6.6370 -4.0201 -4.0200 -2.9157 -2.9148 -1.8793 -1.8785 1.6860 1.6914 2.5103 2.5146 2.9522 2.9616 3.4007 3.4040 4.0136 4.0203 4.8289 4.8469 5.2806 5.2995 5.8380 5.8549 5.9557 5.9716 7.8543 7.8560 8.4116 8.4167 8.7864 8.8045 8.9325 8.9539 k = 0.6397-0.2254-0.5395 ( 2898 PWs) bands (ev): -6.7793 -6.7783 -6.6899 -6.6890 -4.0439 -4.0438 -2.8864 -2.8855 -1.7883 -1.7876 1.7460 1.7514 2.6023 2.6069 3.0370 3.0463 3.4570 3.4606 4.0297 4.0363 4.8654 4.8835 5.3285 5.3481 5.8784 5.9030 5.9580 5.9830 7.8114 7.8133 8.3782 8.3816 8.7646 8.7837 8.8799 8.9017 k = 0.6334-0.2105-0.5122 ( 2894 PWs) bands (ev): -6.8291 -6.8282 -6.7398 -6.7390 -4.0678 -4.0677 -2.8602 -2.8594 -1.6987 -1.6980 1.8136 1.8191 2.6964 2.7014 3.1190 3.1282 3.5117 3.5157 4.0394 4.0459 4.9033 4.9209 5.3858 5.4054 5.9114 5.9497 5.9658 6.0057 7.7696 7.7716 8.3334 8.3362 8.7246 8.7406 8.8238 8.8428 k = 0.6270-0.1956-0.4849 ( 2894 PWs) bands (ev): -6.8768 -6.8759 -6.7876 -6.7869 -4.0915 -4.0915 -2.8372 -2.8364 -1.6108 -1.6101 1.8887 1.8943 2.7920 2.7975 3.1976 3.2066 3.5654 3.5696 4.0443 4.0506 4.9424 4.9590 5.4515 5.4709 5.9286 5.9542 6.0195 6.0476 7.7290 7.7312 8.2756 8.2787 8.6698 8.6805 8.7638 8.7791 k = 0.6207-0.1807-0.4576 ( 2892 PWs) bands (ev): -6.9225 -6.9216 -6.8334 -6.8327 -4.1150 -4.1149 -2.8172 -2.8164 -1.5249 -1.5243 1.9711 1.9767 2.8883 2.8943 3.2720 3.2809 3.6184 3.6228 4.0460 4.0522 4.9824 4.9977 5.5247 5.5438 5.9339 5.9518 6.0830 6.1040 7.6900 7.6925 8.2027 8.2063 8.6048 8.6107 8.7012 8.7147 k = 0.6143-0.1658-0.4304 ( 2886 PWs) bands (ev): -6.9659 -6.9651 -6.8769 -6.8763 -4.1381 -4.1380 -2.7999 -2.7992 -1.4414 -1.4408 2.0605 2.0662 2.9843 2.9909 3.3417 3.3507 3.6713 3.6757 4.0462 4.0524 5.0229 5.0369 5.6038 5.6227 5.9336 5.9483 6.1504 6.1683 7.6528 7.6558 8.1137 8.1173 8.5326 8.5352 8.6409 8.6544 k = 0.6080-0.1509-0.4031 ( 2882 PWs) bands (ev): -7.0072 -7.0065 -6.9183 -6.9177 -4.1605 -4.1605 -2.7851 -2.7845 -1.3605 -1.3599 2.1565 2.1623 3.0786 3.0859 3.4067 3.4158 3.7244 3.7287 4.0468 4.0529 5.0638 5.0764 5.6869 5.7057 5.9310 5.9448 6.2205 6.2370 7.6176 7.6212 8.0094 8.0124 8.4542 8.4556 8.5871 8.6015 k = 0.6016-0.1360-0.3758 ( 2880 PWs) bands (ev): -7.0463 -7.0456 -6.9575 -6.9569 -4.1823 -4.1823 -2.7727 -2.7721 -1.2826 -1.2820 2.2588 2.2648 3.1692 3.1773 3.4676 3.4770 3.7778 3.7817 4.0494 4.0554 5.1051 5.1164 5.7697 5.7885 5.9298 5.9447 6.2924 6.3082 7.5844 7.5893 7.8928 7.8944 8.3704 8.3720 8.5413 8.5567 k = 0.5953-0.1212-0.3485 ( 2882 PWs) bands (ev): -7.0831 -7.0825 -6.9944 -6.9939 -4.2033 -4.2033 -2.7624 -2.7618 -1.2079 -1.2073 2.3670 2.3732 3.2535 3.2622 3.5261 3.5356 3.8311 3.8343 4.0555 4.0613 5.1468 5.1570 5.8384 5.8546 5.9441 5.9614 6.3651 6.3807 7.5529 7.5603 7.7672 7.7690 8.2823 8.2842 8.5022 8.5187 k = 0.5889-0.1063-0.3213 ( 2888 PWs) bands (ev): -7.1177 -7.1171 -7.0291 -7.0286 -4.2234 -4.2233 -2.7540 -2.7534 -1.1367 -1.1362 2.4807 2.4871 3.3279 3.3368 3.5852 3.5945 3.8835 3.8857 4.0668 4.0723 5.1889 5.1980 5.8666 5.8735 6.0029 6.0197 6.4376 6.4531 7.5198 7.5344 7.6361 7.6454 8.1904 8.1923 8.4682 8.4857 k = 0.5826-0.0914-0.2940 ( 2886 PWs) bands (ev): -7.1500 -7.1494 -7.0614 -7.0610 -4.2425 -4.2424 -2.7472 -2.7467 -1.0693 -1.0688 2.5994 2.6060 3.3890 3.3974 3.6482 3.6564 3.9338 3.9346 4.0847 4.0897 5.2313 5.2394 5.8652 5.8675 6.0853 6.1023 6.5092 6.5244 7.4622 7.4966 7.5204 7.5500 8.0951 8.0971 8.4375 8.4562 k = 0.5762-0.0765-0.2667 ( 2886 PWs) bands (ev): -7.1800 -7.1794 -7.0915 -7.0910 -4.2604 -4.2604 -2.7419 -2.7414 -1.0059 -1.0055 2.7224 2.7295 3.4353 3.4426 3.7161 3.7226 3.9798 3.9809 4.1101 4.1146 5.2737 5.2809 5.8531 5.8548 6.1696 6.1871 6.5790 6.5935 7.3560 7.3746 7.4979 7.5121 7.9968 7.9991 8.4083 8.4285 k = 0.5699-0.0616-0.2394 ( 2886 PWs) bands (ev): -7.2076 -7.2071 -7.1192 -7.1188 -4.2773 -4.2772 -2.7378 -2.7373 -0.9469 -0.9465 2.8492 2.8567 3.4681 3.4742 3.7870 3.7917 4.0210 4.0239 4.1429 4.1470 5.3150 5.3215 5.8366 5.8390 6.2473 6.2647 6.6463 6.6589 7.2438 7.2585 7.4845 7.4950 7.8965 7.8997 8.3793 8.4009 k = 0.5635-0.0467-0.2121 ( 2886 PWs) bands (ev): -7.2329 -7.2324 -7.1445 -7.1442 -4.2928 -4.2928 -2.7347 -2.7343 -0.8923 -0.8919 2.9786 2.9869 3.4907 3.4960 3.8570 3.8607 4.0593 4.0636 4.1815 4.1853 5.3530 5.3588 5.8187 5.8216 6.3115 6.3280 6.7091 6.7174 7.1475 7.1626 7.4737 7.4843 7.7965 7.8017 8.3489 8.3719 k = 0.5572-0.0318-0.1849 ( 2886 PWs) bands (ev): -7.2558 -7.2554 -7.1675 -7.1672 -4.3071 -4.3070 -2.7325 -2.7321 -0.8424 -0.8420 3.1093 3.1186 3.5067 3.5118 3.9222 3.9263 4.0969 4.1022 4.2233 4.2268 5.3830 5.3881 5.8028 5.8061 6.3560 6.3704 6.7598 6.7612 7.0836 7.1029 7.4592 7.4722 7.7034 7.7120 8.3161 8.3398 k = 0.5508-0.0169-0.1576 ( 2888 PWs) bands (ev): -7.2763 -7.2760 -7.1881 -7.1878 -4.3200 -4.3200 -2.7309 -2.7306 -0.7973 -0.7970 3.2378 3.2487 3.5208 3.5265 3.9799 3.9852 4.1357 4.1415 4.2658 4.2691 5.3969 5.4012 5.7952 5.7985 6.3770 6.3886 6.7774 6.7858 7.0712 7.0968 7.4255 7.4419 7.6345 7.6470 8.2799 8.3036 k = 0.5445-0.0020-0.1303 ( 2882 PWs) bands (ev): -7.2945 -7.2942 -7.2063 -7.2060 -4.3315 -4.3315 -2.7299 -2.7296 -0.7572 -0.7570 3.3552 3.3682 3.5427 3.5498 4.0285 4.0350 4.1773 4.1829 4.3070 4.3102 5.3846 5.3880 5.8040 5.8068 6.3770 6.3854 6.7719 6.7836 7.1093 7.1381 7.3591 7.3768 7.6088 7.6219 8.2404 8.2630 k = 0.5381 0.0129-0.1030 ( 2880 PWs) bands (ev): -7.3102 -7.3100 -7.2220 -7.2218 -4.3415 -4.3415 -2.7293 -2.7290 -0.7223 -0.7221 3.4364 3.4481 3.6011 3.6060 4.0676 4.0750 4.2220 4.2268 4.3454 4.3486 5.3405 5.3433 5.8321 5.8342 6.3652 6.3710 6.7598 6.7708 7.1569 7.1854 7.2863 7.3071 7.6148 7.6271 8.1982 8.2187 k = 0.5318 0.0277-0.0757 ( 2880 PWs) bands (ev): -7.3236 -7.3233 -7.2354 -7.2352 -4.3501 -4.3501 -2.7289 -2.7287 -0.6925 -0.6924 3.4694 3.4761 3.7057 3.7065 4.0978 4.1059 4.2694 4.2732 4.3798 4.3831 5.2679 5.2702 5.8745 5.8760 6.3535 6.3574 6.7483 6.7574 7.1181 7.1287 7.3107 7.3296 7.6360 7.6480 8.1540 8.1719 k = 0.5254 0.0426-0.0485 ( 2880 PWs) bands (ev): -7.3345 -7.3343 -7.2464 -7.2462 -4.3571 -4.3571 -2.7288 -2.7286 -0.6681 -0.6680 3.4805 3.4845 3.8189 3.8235 4.1202 4.1292 4.3201 4.3229 4.4093 4.4128 5.1741 5.1761 5.9222 5.9233 6.3527 6.3552 6.7384 6.7455 7.0179 7.0230 7.3843 7.4042 7.6665 7.6784 8.1082 8.1231 k = 0.5191 0.0575-0.0212 ( 2878 PWs) bands (ev): -7.3430 -7.3428 -7.2549 -7.2548 -4.3627 -4.3626 -2.7287 -2.7286 -0.6490 -0.6489 3.4847 3.4872 3.9247 3.9320 4.1354 4.1454 4.3763 4.3792 4.4333 4.4370 5.0671 5.0686 5.9654 5.9664 6.3706 6.3721 6.7299 6.7352 6.9092 6.9126 7.4556 7.4742 7.7069 7.7177 8.0603 8.0721 k = 0.5127 0.0724 0.0061 ( 2872 PWs) bands (ev): -7.3490 -7.3490 -7.2610 -7.2609 -4.3666 -4.3666 -2.7287 -2.7287 -0.6354 -0.6353 3.4864 3.4879 4.0108 4.0200 4.1437 4.1543 4.4371 4.4427 4.4538 4.4598 4.9555 4.9565 5.9973 5.9981 6.4106 6.4115 6.7228 6.7265 6.8034 6.8061 7.5109 7.5252 7.7594 7.7671 8.0094 8.0179 k = 0.5064 0.0873 0.0334 ( 2876 PWs) bands (ev): -7.3527 -7.3526 -7.2646 -7.2646 -4.3690 -4.3690 -2.7288 -2.7287 -0.6272 -0.6271 3.4872 3.4879 4.0691 4.0777 4.1458 4.1550 4.4604 4.4608 4.5185 4.5189 4.8537 4.8541 6.0156 6.0161 6.4669 6.4671 6.7003 6.7022 6.7274 6.7293 7.5453 7.5528 7.8213 7.8244 7.9549 7.9601 k = 0.5000 0.1022 0.0606 ( 2866 PWs) bands (ev): -7.3539 -7.3539 -7.2658 -7.2658 -4.3698 -4.3698 -2.7288 -2.7288 -0.6244 -0.6244 3.4876 3.4876 4.0950 4.0950 4.1488 4.1488 4.4646 4.4646 4.5590 4.5590 4.8030 4.8030 6.0215 6.0215 6.5044 6.5044 6.6554 6.6554 6.7225 6.7225 7.5589 7.5589 7.8694 7.8694 7.9132 7.9132 k = 0.5000 0.1022 0.0606 ( 2866 PWs) bands (ev): -7.3539 -7.3539 -7.2658 -7.2658 -4.3698 -4.3698 -2.7288 -2.7288 -0.6244 -0.6244 3.4876 3.4876 4.0950 4.0950 4.1488 4.1488 4.4646 4.4646 4.5590 4.5590 4.8030 4.8030 6.0215 6.0215 6.5044 6.5044 6.6554 6.6554 6.7225 6.7225 7.5589 7.5589 7.8694 7.8694 7.9132 7.9132 k = 0.4688 0.0958 0.0569 ( 2875 PWs) bands (ev): -7.3584 -7.3584 -7.2607 -7.2607 -4.3732 -4.3732 -2.7224 -2.7224 -0.6296 -0.6296 3.4910 3.4910 4.0943 4.0943 4.1498 4.1498 4.4647 4.4647 4.5588 4.5588 4.8016 4.8016 6.0219 6.0219 6.5058 6.5058 6.6557 6.6557 6.7225 6.7225 7.5508 7.5508 7.8626 7.8626 7.9202 7.9202 k = 0.4375 0.0894 0.0531 ( 2872 PWs) bands (ev): -7.3697 -7.3697 -7.2479 -7.2479 -4.3831 -4.3831 -2.7035 -2.7035 -0.6452 -0.6452 3.5010 3.5010 4.0926 4.0926 4.1528 4.1528 4.4649 4.4649 4.5583 4.5583 4.7975 4.7975 6.0230 6.0230 6.5098 6.5098 6.6565 6.6565 6.7225 6.7225 7.5284 7.5284 7.8433 7.8433 7.9393 7.9393 k = 0.4062 0.0830 0.0493 ( 2872 PWs) bands (ev): -7.3841 -7.3841 -7.2309 -7.2309 -4.3990 -4.3990 -2.6727 -2.6727 -0.6707 -0.6707 3.5173 3.5173 4.0898 4.0898 4.1577 4.1577 4.4653 4.4653 4.5576 4.5576 4.7906 4.7906 6.0249 6.0249 6.5165 6.5165 6.6577 6.6577 6.7227 6.7227 7.4957 7.4957 7.8136 7.8136 7.9666 7.9666 k = 0.3750 0.0766 0.0455 ( 2878 PWs) bands (ev): -7.3996 -7.3996 -7.2119 -7.2119 -4.4198 -4.4198 -2.6310 -2.6310 -0.7059 -0.7059 3.5392 3.5392 4.0863 4.0863 4.1644 4.1644 4.4659 4.4659 4.5565 4.5565 4.7809 4.7809 6.0274 6.0274 6.5257 6.5257 6.6589 6.6589 6.7234 6.7234 7.4565 7.4565 7.7762 7.7762 7.9981 7.9981 k = 0.3438 0.0703 0.0417 ( 2878 PWs) bands (ev): -7.4149 -7.4149 -7.1923 -7.1923 -4.4444 -4.4444 -2.5796 -2.5796 -0.7500 -0.7500 3.5660 3.5660 4.0820 4.0820 4.1731 4.1731 4.4665 4.4665 4.5552 4.5552 4.7683 4.7683 6.0305 6.0305 6.5373 6.5373 6.6599 6.6599 6.7253 6.7253 7.4136 7.4136 7.7335 7.7335 8.0312 8.0312 k = 0.3125 0.0639 0.0379 ( 2878 PWs) bands (ev): -7.4297 -7.4297 -7.1726 -7.1726 -4.4715 -4.4715 -2.5195 -2.5195 -0.8025 -0.8025 3.5966 3.5966 4.0772 4.0772 4.1837 4.1837 4.4673 4.4673 4.5538 4.5538 4.7529 4.7529 6.0342 6.0342 6.5510 6.5510 6.6601 6.6601 6.7289 6.7289 7.3687 7.3687 7.6878 7.6878 8.0639 8.0639 k = 0.2812 0.0575 0.0341 ( 2872 PWs) bands (ev): -7.4436 -7.4436 -7.1533 -7.1533 -4.4999 -4.4999 -2.4522 -2.4522 -0.8624 -0.8624 3.6300 3.6300 4.0719 4.0719 4.1966 4.1966 4.4682 4.4682 4.5521 4.5521 4.7345 4.7345 6.0384 6.0384 6.5665 6.5665 6.6594 6.6594 6.7345 6.7345 7.3233 7.3233 7.6407 7.6407 8.0951 8.0951 k = 0.2500 0.0511 0.0303 ( 2866 PWs) bands (ev): -7.4563 -7.4563 -7.1349 -7.1349 -4.5285 -4.5285 -2.3788 -2.3788 -0.9289 -0.9289 3.6648 3.6648 4.0662 4.0662 4.2120 4.2120 4.4692 4.4692 4.5504 4.5504 4.7132 4.7132 6.0428 6.0428 6.5836 6.5836 6.6576 6.6576 6.7424 6.7424 7.2782 7.2782 7.5936 7.5936 8.1240 8.1240 k = 0.2188 0.0447 0.0265 ( 2865 PWs) bands (ev): -7.4678 -7.4678 -7.1177 -7.1177 -4.5562 -4.5562 -2.3003 -2.3003 -1.0011 -1.0011 3.6997 3.6997 4.0601 4.0601 4.2302 4.2302 4.4702 4.4702 4.5486 4.5486 4.6891 4.6891 6.0475 6.0475 6.6017 6.6017 6.6550 6.6550 6.7525 6.7525 7.2342 7.2342 7.5478 7.5478 8.1499 8.1499 k = 0.1875 0.0383 0.0227 ( 2847 PWs) bands (ev): -7.4779 -7.4779 -7.1019 -7.1019 -4.5821 -4.5821 -2.2180 -2.2180 -1.0780 -1.0780 3.7335 3.7335 4.0537 4.0537 4.2513 4.2513 4.4712 4.4712 4.5468 4.5468 4.6624 4.6624 6.0521 6.0521 6.6203 6.6204 6.6519 6.6519 6.7646 6.7646 7.1920 7.1920 7.5044 7.5044 8.1727 8.1727 k = 0.1562 0.0319 0.0190 ( 2853 PWs) bands (ev): -7.4866 -7.4866 -7.0881 -7.0881 -4.6054 -4.6054 -2.1330 -2.1330 -1.1584 -1.1584 3.7649 3.7649 4.0472 4.0472 4.2754 4.2754 4.4722 4.4722 4.5452 4.5452 4.6332 4.6332 6.0565 6.0565 6.6387 6.6387 6.6485 6.6485 6.7783 6.7783 7.1523 7.1523 7.4645 7.4645 8.1920 8.1920 k = 0.1250 0.0255 0.0152 ( 2859 PWs) bands (ev): -7.4938 -7.4938 -7.0763 -7.0763 -4.6254 -4.6254 -2.0467 -2.0467 -1.2411 -1.2411 3.7926 3.7926 4.0409 4.0409 4.3024 4.3024 4.4730 4.4730 4.5437 4.5437 4.6020 4.6020 6.0605 6.0605 6.6453 6.6453 6.6558 6.6559 6.7930 6.7930 7.1159 7.1159 7.4293 7.4293 8.2077 8.2077 k = 0.0938 0.0192 0.0114 ( 2853 PWs) bands (ev): -7.4994 -7.4994 -7.0668 -7.0668 -4.6416 -4.6416 -1.9611 -1.9611 -1.3238 -1.3238 3.8158 3.8158 4.0350 4.0350 4.3315 4.3315 4.4738 4.4738 4.5425 4.5425 4.5697 4.5697 6.0639 6.0639 6.6425 6.6425 6.6709 6.6709 6.8080 6.8080 7.0839 7.0839 7.4001 7.4001 8.2200 8.2200 k = 0.0625 0.0128 0.0076 ( 2853 PWs) bands (ev): -7.5035 -7.5035 -7.0599 -7.0599 -4.6534 -4.6534 -1.8802 -1.8802 -1.4028 -1.4028 3.8332 3.8332 4.0301 4.0301 4.3614 4.3614 4.4744 4.4744 4.5376 4.5376 4.5415 4.5415 6.0664 6.0664 6.6403 6.6403 6.6827 6.6827 6.8216 6.8216 7.0579 7.0579 7.3781 7.3781 8.2287 8.2287 k = 0.0312 0.0064 0.0038 ( 2865 PWs) bands (ev): -7.5059 -7.5059 -7.0557 -7.0557 -4.6606 -4.6606 -1.8134 -1.8134 -1.4685 -1.4685 3.8442 3.8442 4.0267 4.0267 4.3881 4.3881 4.4747 4.4747 4.5097 4.5097 4.5409 4.5409 6.0680 6.0680 6.6389 6.6389 6.6903 6.6903 6.8315 6.8315 7.0405 7.0405 7.3643 7.3643 8.2339 8.2339 k = 0.0000 0.0000 0.0000 ( 2865 PWs) bands (ev): -7.5067 -7.5067 -7.0543 -7.0543 -4.6631 -4.6631 -1.7842 -1.7842 -1.4972 -1.4972 3.8479 3.8479 4.0255 4.0255 4.4007 4.4007 4.4749 4.4749 4.4967 4.4967 4.5407 4.5407 6.0685 6.0685 6.6385 6.6385 6.6929 6.6929 6.8353 6.8353 7.0342 7.0342 7.3596 7.3596 8.2357 8.2357 k = 0.0000 0.0000 0.0000 ( 2865 PWs) bands (ev): -7.5067 -7.5067 -7.0543 -7.0543 -4.6631 -4.6631 -1.7842 -1.7842 -1.4972 -1.4972 3.8479 3.8479 4.0255 4.0255 4.4007 4.4007 4.4749 4.4749 4.4967 4.4967 4.5407 4.5407 6.0685 6.0685 6.6385 6.6385 6.6929 6.6929 6.8353 6.8353 7.0342 7.0342 7.3596 7.3596 8.2357 8.2357 k = 0.0064-0.0150-0.0274 ( 2865 PWs) bands (ev): -7.5055 -7.5055 -7.0531 -7.0531 -4.6622 -4.6622 -1.7853 -1.7850 -1.4983 -1.4981 3.8290 3.8337 4.0093 4.0131 4.3614 4.3618 4.4479 4.4515 4.5213 4.5259 4.5960 4.5963 6.0604 6.0612 6.5790 6.5794 6.7342 6.7363 6.8366 6.8391 7.0538 7.0568 7.3648 7.3649 8.2361 8.2392 k = 0.0128-0.0299-0.0548 ( 2867 PWs) bands (ev): -7.5017 -7.5017 -7.0496 -7.0496 -4.6595 -4.6595 -1.7881 -1.7877 -1.5013 -1.5008 3.7808 3.7888 3.9659 3.9715 4.3069 4.3110 4.3969 4.4027 4.5947 4.5992 4.6754 4.6760 6.0374 6.0389 6.5027 6.5029 6.7340 6.7383 6.8752 6.8806 7.1087 7.1137 7.3801 7.3810 8.2399 8.2462 k = 0.0191-0.0449-0.0822 ( 2871 PWs) bands (ev): -7.4955 -7.4955 -7.0436 -7.0436 -4.6552 -4.6551 -1.7929 -1.7921 -1.5062 -1.5055 3.7103 3.7200 3.8988 3.9044 4.2594 4.2673 4.3538 4.3620 4.6708 4.6745 4.7576 4.7585 6.0019 6.0040 6.4328 6.4330 6.7000 6.7040 6.9310 6.9373 7.1887 7.1963 7.4054 7.4086 8.2456 8.2551 k = 0.0255-0.0598-0.1096 ( 2871 PWs) bands (ev): -7.4867 -7.4867 -7.0353 -7.0352 -4.6490 -4.6490 -1.7995 -1.7986 -1.5131 -1.5122 3.6246 3.6351 3.8145 3.8197 4.2168 4.2273 4.3163 4.3262 4.7432 4.7457 4.8369 4.8385 5.9592 5.9622 6.3692 6.3699 6.6623 6.6663 6.9780 6.9848 7.2826 7.2948 7.4426 7.4506 8.2512 8.2637 k = 0.0319-0.0748-0.1370 ( 2867 PWs) bands (ev): -7.4755 -7.4754 -7.0245 -7.0245 -4.6412 -4.6411 -1.8082 -1.8070 -1.5221 -1.5209 3.5293 3.5401 3.7198 3.7246 4.1746 4.1866 4.2807 4.2918 4.8068 4.8074 4.9099 4.9124 5.9169 5.9215 6.3088 6.3106 6.6300 6.6345 7.0157 7.0227 7.3733 7.3914 7.4999 7.5149 8.2544 8.2699 k = 0.0383-0.0897-0.1644 ( 2865 PWs) bands (ev): -7.4618 -7.4617 -7.0114 -7.0114 -4.6316 -4.6316 -1.8189 -1.8175 -1.5332 -1.5318 3.4283 3.4393 3.6195 3.6243 4.1300 4.1425 4.2442 4.2560 4.8542 4.8560 4.9740 4.9777 5.8837 5.8907 6.2492 6.2528 6.6063 6.6116 7.0473 7.0544 7.4452 7.4635 7.5921 7.6089 8.2540 8.2722 k = 0.0446-0.1047-0.1917 ( 2869 PWs) bands (ev): -7.4455 -7.4455 -6.9960 -6.9960 -4.6204 -4.6203 -1.8319 -1.8302 -1.5466 -1.5451 3.3245 3.3356 3.5169 3.5218 4.0814 4.0938 4.2047 4.2166 4.8807 4.8850 5.0281 5.0331 5.8666 5.8769 6.1906 6.1969 6.5915 6.5975 7.0752 7.0823 7.5017 7.5165 7.7066 7.7217 8.2503 8.2710 k = 0.0510-0.1196-0.2191 ( 2873 PWs) bands (ev): -7.4268 -7.4267 -6.9782 -6.9782 -4.6075 -4.6074 -1.8471 -1.8453 -1.5625 -1.5607 3.2197 3.2310 3.4139 3.4191 4.0279 4.0399 4.1609 4.1723 4.8841 4.8902 5.0718 5.0777 5.8685 5.8834 6.1352 6.1456 6.5843 6.5912 7.1008 7.1084 7.5505 7.5624 7.8228 7.8363 8.2480 8.2704 k = 0.0574-0.1346-0.2465 ( 2869 PWs) bands (ev): -7.4057 -7.4056 -6.9581 -6.9580 -4.5930 -4.5930 -1.8649 -1.8628 -1.5808 -1.5789 3.1155 3.1270 3.3121 3.3177 3.9693 3.9806 4.1117 4.1222 4.8657 4.8728 5.1037 5.1102 5.8868 5.9085 6.0867 6.1038 6.5829 6.5908 7.1248 7.1332 7.5936 7.6033 7.9246 7.9354 8.2595 8.2819 k = 0.0638-0.1495-0.2739 ( 2877 PWs) bands (ev): -7.3821 -7.3819 -6.9356 -6.9356 -4.5770 -4.5769 -1.8852 -1.8830 -1.6019 -1.5998 3.0127 3.0244 3.2126 3.2186 3.9057 3.9160 4.0566 4.0659 4.8300 4.8374 5.1220 5.1288 5.9121 5.9446 6.0516 6.0795 6.5858 6.5949 7.1474 7.1572 7.6292 7.6373 7.9922 7.9975 8.3062 8.3253 k = 0.0702-0.1645-0.3013 ( 2877 PWs) bands (ev): -7.3560 -7.3559 -6.9109 -6.9109 -4.5594 -4.5593 -1.9084 -1.9060 -1.6258 -1.6235 2.9123 2.9243 3.1160 3.1226 3.8371 3.8464 3.9955 4.0032 4.7824 4.7894 5.1254 5.1322 5.9305 5.9694 6.0490 6.0836 6.5918 6.6023 7.1683 7.1797 7.6544 7.6610 8.0164 8.0221 8.3923 8.4095 k = 0.0765-0.1794-0.3287 ( 2879 PWs) bands (ev): -7.3275 -7.3274 -6.8839 -6.8838 -4.5404 -4.5403 -1.9344 -1.9319 -1.6527 -1.6503 2.8147 2.8271 3.0232 3.0303 3.7641 3.7722 3.9284 3.9344 4.7274 4.7338 5.1134 5.1200 5.9368 5.9669 6.0910 6.1170 6.5999 6.6121 7.1862 7.1999 7.6668 7.6714 8.0185 8.0274 8.4935 8.5152 k = 0.0829-0.1944-0.3561 ( 2871 PWs) bands (ev): -7.2966 -7.2964 -6.8546 -6.8546 -4.5200 -4.5199 -1.9635 -1.9609 -1.6827 -1.6802 2.7206 2.7332 2.9347 2.9424 3.6871 3.6940 3.8558 3.8600 4.6681 4.6736 5.0871 5.0935 5.9395 5.9617 6.1485 6.1668 6.6096 6.6237 7.1994 7.2156 7.6666 7.6689 8.0171 8.0268 8.5673 8.5929 k = 0.0893-0.2093-0.3835 ( 2877 PWs) bands (ev): -7.2633 -7.2631 -6.8231 -6.8231 -4.4982 -4.4982 -1.9958 -1.9931 -1.7159 -1.7133 2.6301 2.6431 2.8509 2.8592 3.6069 3.6126 3.7782 3.7807 4.6063 4.6110 5.0488 5.0546 5.9445 5.9620 6.2078 6.2213 6.6206 6.6367 7.2052 7.2240 7.6576 7.6601 8.0160 8.0252 8.5848 8.5997 k = 0.0957-0.2243-0.4109 ( 2877 PWs) bands (ev): -7.2276 -7.2274 -6.7894 -6.7893 -4.4753 -4.4752 -2.0314 -2.0286 -1.7525 -1.7498 2.5435 2.5567 2.7723 2.7811 3.5240 3.5286 3.6964 3.6975 4.5432 4.5472 5.0008 5.0061 5.9526 5.9674 6.2639 6.2744 6.6329 6.6511 7.2006 7.2218 7.6484 7.6529 8.0130 8.0214 8.5864 8.5965 k = 0.1020-0.2392-0.4383 ( 2881 PWs) bands (ev): -7.1895 -7.1894 -6.7535 -6.7535 -4.4511 -4.4510 -2.0704 -2.0676 -1.7925 -1.7897 2.4609 2.4743 2.6991 2.7084 3.4392 3.4431 3.6107 3.6121 4.4791 4.4826 4.9455 4.9504 5.9625 5.9757 6.3131 6.3217 6.6470 6.6668 7.1843 7.2071 7.6476 7.6535 8.0055 8.0131 8.5914 8.5993 k = 0.1084-0.2542-0.4657 ( 2885 PWs) bands (ev): -7.1492 -7.1489 -6.7155 -6.7154 -4.4259 -4.4258 -2.1129 -2.1101 -1.8359 -1.8331 2.3821 2.3957 2.6316 2.6413 3.3531 3.3565 3.5228 3.5254 4.4143 4.4176 4.8850 4.8893 5.9723 5.9847 6.3518 6.3598 6.6634 6.6838 7.1578 7.1812 7.6591 7.6653 7.9924 7.9997 8.6037 8.6103 k = 0.1148-0.2691-0.4931 ( 2887 PWs) bands (ev): -7.1064 -7.1062 -6.6754 -6.6753 -4.3998 -4.3997 -2.1590 -2.1561 -1.8828 -1.8800 2.3072 2.3207 2.5699 2.5798 3.2663 3.2697 3.4345 3.4382 4.3488 4.3521 4.8206 4.8243 5.9800 5.9923 6.3769 6.3867 6.6815 6.7009 7.1261 7.1494 7.6823 7.6887 7.9751 7.9825 8.6233 8.6291 k = 0.1212-0.2841-0.5205 ( 2889 PWs) bands (ev): -7.0614 -7.0612 -6.6332 -6.6331 -4.3728 -4.3727 -2.2085 -2.2056 -1.9331 -1.9304 2.2358 2.2491 2.5139 2.5240 3.1792 3.1829 3.3474 3.3519 4.2827 4.2862 4.7534 4.7565 5.9837 5.9964 6.3870 6.4013 6.6988 6.7151 7.0968 7.1187 7.7144 7.7220 7.9562 7.9644 8.6494 8.6544 k = 0.1276-0.2990-0.5479 ( 2893 PWs) bands (ev): -7.0142 -7.0139 -6.5890 -6.5889 -4.3451 -4.3450 -2.2615 -2.2586 -1.9867 -1.9841 2.1676 2.1806 2.4636 2.4736 3.0922 3.0963 3.2631 3.2682 4.2159 4.2197 4.6840 4.6866 5.9814 5.9947 6.3833 6.4035 6.7098 6.7216 7.0779 7.0970 7.7527 7.7628 7.9388 7.9489 8.6804 8.6849 k = 0.1339-0.3140-0.5752 ( 2893 PWs) bands (ev): -6.9647 -6.9644 -6.5428 -6.5427 -4.3168 -4.3167 -2.3179 -2.3151 -2.0436 -2.0410 2.1022 2.1147 2.4184 2.4281 3.0057 3.0102 3.1833 3.1887 4.1485 4.1527 4.6130 4.6151 5.9712 5.9852 6.3683 6.3944 6.7075 6.7171 7.0757 7.0905 7.7939 7.8084 7.9268 7.9405 8.7154 8.7193 k = 0.1403-0.3289-0.6026 ( 2889 PWs) bands (ev): -6.9130 -6.9127 -6.4947 -6.4946 -4.2882 -4.2880 -2.3776 -2.3749 -2.1036 -2.1010 2.0391 2.0510 2.3777 2.3870 2.9203 2.9252 3.1096 3.1150 4.0807 4.0852 4.5405 4.5422 5.9514 5.9660 6.3445 6.3756 6.6893 6.7021 7.0911 7.1016 7.8331 7.8536 7.9261 7.9450 8.7533 8.7569 k = 0.1467-0.3439-0.6300 ( 2893 PWs) bands (ev): -6.8591 -6.8588 -6.4448 -6.4447 -4.2592 -4.2591 -2.4404 -2.4378 -2.1663 -2.1638 1.9780 1.9892 2.3404 2.3489 2.8372 2.8423 3.0430 3.0482 4.0125 4.0173 4.4669 4.4683 5.9210 5.9357 6.3139 6.3481 6.6616 6.6785 7.1201 7.1274 7.8639 7.8849 7.9509 7.9696 8.7937 8.7970 k = 0.1531-0.3589-0.6574 ( 2895 PWs) bands (ev): -6.8031 -6.8028 -6.3930 -6.3929 -4.2303 -4.2301 -2.5062 -2.5037 -2.2317 -2.2293 1.9185 1.9289 2.3045 2.3121 2.7585 2.7635 2.9841 2.9892 3.9442 3.9494 4.3923 4.3935 5.8798 5.8940 6.2769 6.3118 6.6314 6.6503 7.1580 7.1631 7.8870 7.9019 8.0016 8.0138 8.8363 8.8393 k = 0.1595-0.3738-0.6848 ( 2893 PWs) bands (ev): -6.7451 -6.7447 -6.3395 -6.3393 -4.2014 -4.2013 -2.5748 -2.5724 -2.2995 -2.2971 1.8604 1.8699 2.2673 2.2739 2.6872 2.6918 2.9331 2.9380 3.8761 3.8815 4.3169 4.3180 5.8287 5.8418 6.2330 6.2664 6.6034 6.6223 7.2010 7.2048 7.9100 7.9201 8.0628 8.0699 8.8807 8.8836 k = 0.1658-0.3888-0.7122 ( 2899 PWs) bands (ev): -6.6850 -6.6846 -6.2843 -6.2841 -4.1730 -4.1728 -2.6460 -2.6436 -2.3692 -2.3669 1.8034 1.8121 2.2255 2.2310 2.6269 2.6309 2.8898 2.8946 3.8086 3.8142 4.2407 4.2419 5.7690 5.7809 6.1814 6.2116 6.5803 6.5975 7.2467 7.2497 7.9375 7.9447 8.1287 8.1327 8.9270 8.9297 k = 0.1722-0.4037-0.7396 ( 2893 PWs) bands (ev): -6.6229 -6.6225 -6.2275 -6.2274 -4.1451 -4.1450 -2.7195 -2.7171 -2.4406 -2.4384 1.7477 1.7556 2.1756 2.1805 2.5810 2.5841 2.8540 2.8587 3.7420 3.7479 4.1639 4.1653 5.7027 5.7132 6.1220 6.1483 6.5622 6.5769 7.2937 7.2961 7.9713 7.9764 8.1979 8.1997 8.9751 8.9778 k = 0.1786-0.4187-0.7670 ( 2901 PWs) bands (ev): -6.5588 -6.5585 -6.1693 -6.1690 -4.1182 -4.1180 -2.7950 -2.7927 -2.5133 -2.5111 1.6933 1.7006 2.1162 2.1213 2.5507 2.5530 2.8249 2.8295 3.6769 3.6830 4.0867 4.0884 5.6316 5.6407 6.0555 6.0780 6.5483 6.5605 7.3410 7.3429 8.0115 8.0151 8.2698 8.2700 9.0249 9.0276 k = 0.1850-0.4336-0.7944 ( 2901 PWs) bands (ev): -6.4929 -6.4926 -6.1095 -6.1093 -4.0924 -4.0922 -2.8723 -2.8702 -2.5869 -2.5848 1.6405 1.6471 2.0485 2.0542 2.5348 2.5365 2.8020 2.8066 3.6141 3.6204 4.0093 4.0112 5.5571 5.5651 5.9832 6.0023 6.5373 6.5472 7.3877 7.3895 8.0579 8.0604 8.3430 8.3440 9.0766 9.0793 k = 0.1913-0.4486-0.8218 ( 2907 PWs) bands (ev): -6.4252 -6.4248 -6.0485 -6.0482 -4.0683 -4.0681 -2.9512 -2.9491 -2.6609 -2.6588 1.5895 1.5957 1.9751 1.9815 2.5307 2.5317 2.7845 2.7889 3.5543 3.5608 3.9317 3.9339 5.4806 5.4876 5.9066 5.9230 6.5278 6.5358 7.4335 7.4352 8.1100 8.1119 8.4183 8.4203 9.1300 9.1328 k = 0.1977-0.4635-0.8492 ( 2907 PWs) bands (ev): -6.3558 -6.3553 -5.9862 -5.9859 -4.0460 -4.0458 -3.0313 -3.0293 -2.7349 -2.7329 1.5409 1.5467 1.8987 1.9056 2.5351 2.5354 2.7716 2.7760 3.4985 3.5051 3.8543 3.8568 5.4034 5.4096 5.8273 5.8414 6.5187 6.5253 7.4780 7.4798 8.1675 8.1690 8.4958 8.4985 9.1853 9.1882 k = 0.2041-0.4785-0.8766 ( 2907 PWs) bands (ev): -6.2847 -6.2842 -5.9228 -5.9225 -4.0261 -4.0259 -3.1125 -3.1105 -2.8083 -2.8064 1.4948 1.5003 1.8213 1.8288 2.5441 2.5445 2.7632 2.7675 3.4475 3.4541 3.7773 3.7801 5.3264 5.3320 5.7466 5.7589 6.5094 6.5149 7.5208 7.5227 8.2299 8.2312 8.5751 8.5785 9.2423 9.2454 k = 0.2105-0.4934-0.9040 ( 2907 PWs) bands (ev): -6.2119 -6.2115 -5.8584 -5.8581 -4.0091 -4.0089 -3.1944 -3.1925 -2.8805 -2.8787 1.4516 1.4570 1.7446 1.7525 2.5540 2.5551 2.7599 2.7639 3.4024 3.4089 3.7010 3.7042 5.2505 5.2555 5.6657 5.6766 6.4992 6.5038 7.5617 7.5637 8.2967 8.2981 8.6562 8.6601 9.3011 9.3043 k = 0.2169-0.5084-0.9314 ( 2909 PWs) bands (ev): -6.1377 -6.1372 -5.7932 -5.7928 -3.9956 -3.9953 -3.2768 -3.2750 -2.9510 -2.9492 1.4115 1.4168 1.6698 1.6781 2.5609 2.5623 2.7632 2.7666 3.3637 3.3699 3.6260 3.6296 5.1763 5.1809 5.5856 5.5954 6.4877 6.4917 7.6004 7.6024 8.3678 8.3693 8.7388 8.7432 9.3616 9.3651 k = 0.2232-0.5233-0.9587 ( 2907 PWs) bands (ev): -6.0621 -6.0616 -5.7271 -5.7267 -3.9861 -3.9858 -3.3594 -3.3578 -3.0190 -3.0173 1.3745 1.3798 1.5982 1.6067 2.5601 2.5615 2.7753 2.7779 3.3315 3.3372 3.5532 3.5573 5.1047 5.1090 5.5074 5.5163 6.4747 6.4782 7.6366 7.6387 8.4428 8.4443 8.8229 8.8277 9.4238 9.4275 k = 0.2296-0.5383-0.9861 ( 2909 PWs) bands (ev): -5.9852 -5.9847 -5.6606 -5.6601 -3.9815 -3.9811 -3.4422 -3.4406 -3.0837 -3.0821 1.3403 1.3455 1.5311 1.5397 2.5491 2.5503 2.7966 2.7985 3.3045 3.3090 3.4844 3.4892 5.0363 5.0404 5.4320 5.4401 6.4601 6.4631 7.6702 7.6722 8.5213 8.5229 8.9082 8.9133 9.4874 9.4915 k = 0.2360-0.5532-1.0135 ( 2917 PWs) bands (ev): -5.9072 -5.9066 -5.5935 -5.5930 -3.9824 -3.9819 -3.5247 -3.5233 -3.1442 -3.1428 1.3080 1.3130 1.4703 1.4788 2.5278 2.5290 2.8251 2.8272 3.2787 3.2815 3.4235 3.4293 4.9719 4.9758 5.3605 5.3680 6.4436 6.4463 7.7008 7.7028 8.6030 8.6047 8.9946 8.9999 9.5521 9.5569 k = 0.2424-0.5682-1.0409 ( 2915 PWs) bands (ev): -5.8280 -5.8274 -5.5262 -5.5257 -3.9896 -3.9890 -3.6068 -3.6057 -3.1999 -3.1986 1.2758 1.2802 1.4186 1.4263 2.4982 2.4994 2.8577 2.8610 3.2461 3.2482 3.3773 3.3846 4.9122 4.9159 5.2939 5.3008 6.4254 6.4278 7.7283 7.7302 8.6877 8.6894 9.0817 9.0873 9.6173 9.6235 k = 0.2487-0.5831-1.0683 ( 2913 PWs) bands (ev): -5.7480 -5.7473 -5.4588 -5.4582 -4.0037 -4.0030 -3.6884 -3.6874 -3.2499 -3.2487 1.2413 1.2445 1.3791 1.3852 2.4624 2.4636 2.8906 2.8953 3.2016 3.2060 3.3505 3.3589 4.8579 4.8614 5.2334 5.2397 6.4054 6.4076 7.7525 7.7545 8.7750 8.7767 9.1692 9.1750 9.6796 9.6903 k = 0.2551-0.5981-1.0957 ( 2911 PWs) bands (ev): -5.6672 -5.6665 -5.3916 -5.3908 -4.0252 -4.0242 -3.7691 -3.7685 -3.2938 -3.2927 1.2027 1.2053 1.3532 1.3572 2.4225 2.4237 2.9177 2.9238 3.1543 3.1611 3.3383 3.3472 4.8098 4.8131 5.1802 5.1858 6.3837 6.3858 7.7734 7.7753 8.8645 8.8664 9.2565 9.2624 9.7044 9.7207 k = 0.2615-0.6130-1.1231 ( 2915 PWs) bands (ev): -5.5859 -5.5851 -5.3246 -5.3238 -4.0540 -4.0527 -3.8490 -3.8485 -3.3314 -3.3305 1.1611 1.1645 1.3396 1.3417 2.3801 2.3814 2.9272 2.9340 3.1204 3.1290 3.3331 3.3424 4.7687 4.7716 5.1355 5.1404 6.3605 6.3623 7.7909 7.7927 8.9556 8.9581 9.3420 9.3480 9.6634 9.6703 k = 0.2679-0.6280-1.1505 ( 2919 PWs) bands (ev): -5.5042 -5.5033 -5.2581 -5.2572 -4.0898 -4.0880 -3.9278 -3.9272 -3.3629 -3.3621 1.1196 1.1239 1.3355 1.3364 2.3366 2.3379 2.9068 2.9121 3.1149 3.1238 3.3301 3.3398 4.7353 4.7379 5.1006 5.1047 6.3358 6.3375 7.8050 7.8067 9.0478 9.0514 9.4203 9.4268 9.6151 9.6200 k = 0.2743-0.6429-1.1779 ( 2917 PWs) bands (ev): -5.4223 -5.4214 -5.1924 -5.1914 -4.1318 -4.1294 -4.0056 -4.0043 -3.3890 -3.3883 1.0804 1.0856 1.3389 1.3397 2.2933 2.2947 2.8615 2.8647 3.1309 3.1400 3.3267 3.3370 4.7104 4.7126 5.0767 5.0801 6.3097 6.3114 7.8156 7.8172 9.1397 9.1457 9.4622 9.4736 9.5930 9.6025 k = 0.2806-0.6579-1.2053 ( 2919 PWs) bands (ev): -5.3406 -5.3396 -5.1278 -5.1266 -4.1791 -4.1757 -4.0818 -4.0797 -3.4104 -3.4099 1.0449 1.0507 1.3486 1.3500 2.2513 2.2529 2.8043 2.8062 3.1532 3.1630 3.3216 3.3325 4.6947 4.6968 5.0648 5.0674 6.2826 6.2842 7.8228 7.8244 9.2279 9.2400 9.4305 9.4479 9.6415 9.6546 k = 0.2870-0.6728-1.2327 ( 2915 PWs) bands (ev): -5.2593 -5.2582 -5.0644 -5.0631 -4.2306 -4.2260 -4.1565 -4.1530 -3.4280 -3.4275 1.0139 1.0202 1.3638 1.3657 2.2118 2.2135 2.7426 2.7437 3.1728 3.1835 3.3144 3.3261 4.6890 4.6913 5.0651 5.0674 6.2544 6.2560 7.8268 7.8283 9.2940 9.3322 9.3687 9.4107 9.7119 9.7318 k = 0.2934-0.6878-1.2601 ( 2911 PWs) bands (ev): -5.1787 -5.1775 -5.0028 -5.0013 -4.2854 -4.2789 -4.2291 -4.2239 -3.4425 -3.4420 0.9880 0.9946 1.3835 1.3860 2.1759 2.1776 2.6792 2.6803 3.1849 3.1966 3.3058 3.3183 4.6940 4.6970 5.0777 5.0803 6.2256 6.2272 7.8277 7.8292 9.2766 9.2984 9.4163 9.4410 9.7277 9.7554 k = 0.2998-0.7028-1.2875 ( 2913 PWs) bands (ev): -5.0994 -5.0981 -4.9433 -4.9416 -4.3424 -4.3336 -4.2994 -4.2919 -3.4544 -3.4541 0.9675 0.9744 1.4067 1.4096 2.1448 2.1466 2.6157 2.6170 3.1865 3.1990 3.2969 3.3099 4.7105 4.7142 5.1023 5.1057 6.1962 6.1978 7.8256 7.8271 9.2124 9.2241 9.4665 9.4794 9.6803 9.6922 k = 0.3061-0.7177-1.3149 ( 2909 PWs) bands (ev): -5.0220 -5.0206 -4.8867 -4.8848 -4.4005 -4.3887 -4.3668 -4.3565 -3.4643 -3.4640 0.9527 0.9599 1.4319 1.4352 2.1201 2.1218 2.5529 2.5545 3.1770 3.1899 3.2878 3.3011 4.7387 4.7432 5.1383 5.1427 6.1665 6.1683 7.8208 7.8223 9.1389 9.1474 9.4268 9.4343 9.7059 9.7122 k = 0.3125-0.7327-1.3422 ( 2909 PWs) bands (ev): -4.9475 -4.9459 -4.8342 -4.8321 -4.4580 -4.4434 -4.4299 -4.4169 -3.4723 -3.4720 0.9439 0.9513 1.4575 1.4612 2.1033 2.1051 2.4913 2.4931 3.1580 3.1709 3.2772 3.2903 4.7785 4.7837 5.1846 5.1900 6.1367 6.1388 7.8136 7.8151 9.0618 9.0687 9.3270 9.3334 9.7820 9.7873 k = 0.3189-0.7476-1.3696 ( 2921 PWs) bands (ev): -4.8778 -4.8759 -4.7882 -4.7860 -4.5123 -4.4967 -4.4852 -4.4715 -3.4786 -3.4783 0.9411 0.9488 1.4815 1.4856 2.0965 2.0982 2.4311 2.4331 3.1321 3.1448 3.2633 3.2761 4.8292 4.8348 5.2399 5.2465 6.1073 6.1098 7.8041 7.8056 8.9824 8.9882 9.2094 9.2154 9.8706 9.8753 k = 0.3253-0.7626-1.3970 ( 2913 PWs) bands (ev): -4.8180 -4.8145 -4.7545 -4.7513 -4.5582 -4.5457 -4.5263 -4.5155 -3.4830 -3.4827 0.9446 0.9525 1.5021 1.5065 2.1015 2.1030 2.3726 2.3749 3.1015 3.1139 3.2454 3.2578 4.8896 4.8958 5.3030 5.3109 6.0785 6.0815 7.7927 7.7942 8.9005 8.9056 9.0851 9.0910 9.9613 9.9656 k = 0.3317-0.7775-1.4244 ( 2913 PWs) bands (ev): -4.7833 -4.7754 -4.7413 -4.7333 -4.5868 -4.5791 -4.5437 -4.5369 -3.4853 -3.4851 0.9544 0.9626 1.5178 1.5225 2.1196 2.1208 2.3161 2.3185 3.0678 3.0800 3.2236 3.2355 4.9584 4.9649 5.3723 5.3817 6.0509 6.0547 7.7797 7.7812 8.8148 8.8194 8.9592 8.9650 10.0506 10.0545 k = 0.3380-0.7925-1.4518 ( 2909 PWs) bands (ev): -4.7916 -4.7854 -4.7454 -4.7394 -4.5834 -4.5761 -4.5332 -4.5270 -3.4852 -3.4850 0.9704 0.9789 1.5279 1.5330 2.1511 2.1520 2.2618 2.2644 3.0323 3.0441 3.1985 3.2099 5.0337 5.0407 5.4463 5.4578 6.0250 6.0300 7.7653 7.7670 8.7211 8.7254 8.8375 8.8434 10.1357 10.1393 k = 0.6620-0.6903-1.3912 ( 2909 PWs) bands (ev): -4.7916 -4.7854 -4.7454 -4.7394 -4.5834 -4.5761 -4.5332 -4.5270 -3.4852 -3.4850 0.9704 0.9789 1.5279 1.5330 2.1511 2.1520 2.2618 2.2644 3.0323 3.0441 3.1985 3.2099 5.0337 5.0407 5.4463 5.4578 6.0250 6.0300 7.7653 7.7670 8.7211 8.7254 8.8375 8.8434 10.1357 10.1393 k = 0.6557-0.6598-1.3912 ( 2915 PWs) bands (ev): -4.8267 -4.8233 -4.7742 -4.7709 -4.5499 -4.5405 -4.5059 -4.4983 -3.4825 -3.4823 0.9921 1.0008 1.5328 1.5382 2.1912 2.1922 2.2139 2.2164 2.9968 3.0082 3.1715 3.1824 5.1116 5.1192 5.5216 5.5357 6.0023 6.0091 7.7503 7.7521 8.6151 8.6192 8.7309 8.7365 10.2064 10.2118 k = 0.6495-0.6293-1.3912 ( 2909 PWs) bands (ev): -4.8718 -4.8691 -4.8163 -4.8132 -4.5061 -4.4943 -4.4722 -4.4621 -3.4768 -3.4765 1.0195 1.0285 1.5339 1.5396 2.1604 2.1634 2.2498 2.2509 2.9613 2.9723 3.1431 3.1533 5.1918 5.2001 5.5979 5.6157 5.9833 5.9929 7.7346 7.7367 8.4934 8.4975 8.6391 8.6440 10.2269 10.2344 k = 0.6433-0.5988-1.3912 ( 2901 PWs) bands (ev): -4.9200 -4.9173 -4.8622 -4.8589 -4.4622 -4.4476 -4.4369 -4.4238 -3.4676 -3.4673 1.0523 1.0617 1.5324 1.5386 2.1148 2.1179 2.3121 2.3134 2.9268 2.9372 3.1140 3.1235 5.2713 5.2806 5.6727 5.6962 5.9700 5.9843 7.7186 7.7210 8.3624 8.3668 8.5565 8.5608 10.1982 10.2040 k = 0.6370-0.5684-1.3912 ( 2903 PWs) bands (ev): -4.9685 -4.9657 -4.9086 -4.9053 -4.4214 -4.4041 -4.4019 -4.3861 -3.4546 -3.4543 1.0901 1.0999 1.5298 1.5364 2.0719 2.0751 2.3809 2.3827 2.8943 2.9039 3.0851 3.0938 5.3468 5.3570 5.7429 5.7747 5.9659 5.9872 7.7025 7.7055 8.2279 8.2327 8.4788 8.4826 10.1409 10.1459 k = 0.6308-0.5379-1.3912 ( 2909 PWs) bands (ev): -5.0162 -5.0133 -4.9544 -4.9510 -4.3842 -4.3686 -4.3649 -4.3507 -3.4377 -3.4373 1.1321 1.1424 1.5272 1.5344 2.0325 2.0357 2.4530 2.4554 2.8658 2.8741 3.0575 3.0652 5.4139 5.4249 5.8050 5.8466 5.9765 6.0069 7.6865 7.6904 8.0934 8.0992 8.4043 8.4078 10.0604 10.0649 k = 0.6246-0.5074-1.3912 ( 2913 PWs) bands (ev): -5.0624 -5.0595 -4.9989 -4.9957 -4.3505 -4.3370 -4.3312 -4.3190 -3.4168 -3.4164 1.1774 1.1883 1.5257 1.5334 1.9972 2.0004 2.5229 2.5265 2.8448 2.8510 3.0326 3.0390 5.4676 5.4787 5.8589 5.9059 6.0097 6.0453 7.6702 7.6759 7.9623 7.9699 8.3325 8.3357 9.9610 9.9653 k = 0.6184-0.4769-1.3912 ( 2917 PWs) bands (ev): -5.1070 -5.1042 -5.0420 -5.0388 -4.3203 -4.3075 -4.3030 -4.2915 -3.3922 -3.3917 1.2245 1.2360 1.5262 1.5345 1.9673 1.9704 2.5810 2.5866 2.8377 2.8411 3.0135 3.0179 5.5044 5.5148 5.9096 5.9536 6.0633 6.0969 7.6518 7.6611 7.8390 7.8502 8.2632 8.2662 9.8479 9.8520 k = 0.6121-0.4464-1.3912 ( 2917 PWs) bands (ev): -5.1497 -5.1470 -5.0833 -5.0802 -4.2936 -4.2810 -4.2793 -4.2679 -3.3641 -3.3636 1.2712 1.2832 1.5296 1.5381 1.9444 1.9472 2.6138 2.6221 2.8476 2.8536 3.0073 3.0090 5.5240 5.5330 5.9603 5.9982 6.1239 6.1529 7.6233 7.6396 7.7342 7.7524 8.1965 8.1996 9.7265 9.7305 k = 0.6059-0.4160-1.3912 ( 2919 PWs) bands (ev): -5.1905 -5.1878 -5.1227 -5.1198 -4.2712 -4.2625 -4.2548 -4.2472 -3.3332 -3.3326 1.3149 1.3269 1.5364 1.5445 1.9312 1.9333 2.6185 2.6285 2.8629 2.8736 3.0288 3.0309 5.5293 5.5369 6.0081 6.0396 6.1818 6.2061 7.5691 7.5857 7.6791 7.6975 8.1329 8.1361 9.6016 9.6056 k = 0.5997-0.3855-1.3912 ( 2921 PWs) bands (ev): -5.2291 -5.2266 -5.1602 -5.1575 -4.2540 -4.2490 -4.2318 -4.2279 -3.3001 -3.2996 1.3529 1.3641 1.5461 1.5527 1.9310 1.9323 2.6063 2.6167 2.8646 2.8760 3.0905 3.0926 5.5242 5.5306 6.0456 6.0710 6.2320 6.2515 7.5041 7.5154 7.6643 7.6769 8.0726 8.0762 9.4779 9.4820 k = 0.5934-0.3550-1.3912 ( 2917 PWs) bands (ev): -5.2656 -5.2632 -5.1957 -5.1931 -4.2422 -4.2394 -4.2110 -4.2093 -3.2656 -3.2651 1.3834 1.3928 1.5563 1.5603 1.9477 1.9482 2.5868 2.5970 2.8552 2.8656 3.1788 3.1799 5.5116 5.5173 6.0643 6.0836 6.2717 6.2858 7.4563 7.4653 7.6593 7.6687 8.0163 8.0208 9.3597 9.3641 k = 0.5872-0.3245-1.3912 ( 2911 PWs) bands (ev): -5.2999 -5.2976 -5.2290 -5.2266 -4.2345 -4.2330 -4.1922 -4.1916 -3.2305 -3.2299 1.4065 1.4134 1.5636 1.5644 1.9831 1.9843 2.5648 2.5744 2.8421 2.8515 3.2796 3.2802 5.4936 5.4988 6.0570 6.0707 6.2990 6.3079 7.4383 7.4473 7.6563 7.6637 7.9650 7.9708 9.2513 9.2560 k = 0.5810-0.2940-1.3912 ( 2905 PWs) bands (ev): -5.3319 -5.3298 -5.2603 -5.2580 -4.2301 -4.2292 -4.1755 -4.1751 -3.1954 -3.1948 1.4236 1.4277 1.5635 1.5659 2.0374 2.0394 2.5422 2.5512 2.8288 2.8373 3.3867 3.3878 5.4708 5.4759 6.0210 6.0303 6.3132 6.3178 7.4530 7.4640 7.6510 7.6572 7.9200 7.9278 9.1568 9.1621 k = 0.5748-0.2636-1.3912 ( 2911 PWs) bands (ev): -5.3617 -5.3597 -5.2893 -5.2872 -4.2280 -4.2275 -4.1606 -4.1601 -3.1609 -3.1604 1.4361 1.4376 1.5587 1.5637 2.1079 2.1104 2.5201 2.5286 2.8165 2.8242 3.4976 3.4993 5.4430 5.4481 5.9597 5.9661 6.3142 6.3162 7.4964 7.5120 7.6389 7.6460 7.8830 7.8932 9.0801 9.0862 k = 0.5685-0.2331-1.3912 ( 2911 PWs) bands (ev): -5.3891 -5.3873 -5.3161 -5.3142 -4.2277 -4.2274 -4.1474 -4.1468 -3.1277 -3.1272 1.4439 1.4449 1.5519 1.5591 2.1904 2.1933 2.4994 2.5071 2.8060 2.8130 3.6107 3.6129 5.4085 5.4139 5.8810 5.8858 6.3025 6.3041 7.5522 7.5816 7.6197 7.6372 7.8548 7.8678 9.0247 9.0319 k = 0.5623-0.2026-1.3912 ( 2915 PWs) bands (ev): -5.4142 -5.4126 -5.3407 -5.3389 -4.2286 -4.2284 -4.1357 -4.1351 -3.0961 -3.0956 1.4473 1.4503 1.5452 1.5540 2.2812 2.2843 2.4807 2.4877 2.7975 2.8039 3.7247 3.7275 5.3646 5.3703 5.7951 5.7991 6.2798 6.2817 7.5604 7.5770 7.6797 7.6831 7.8349 7.8520 8.9924 9.0011 k = 0.5561-0.1721-1.3912 ( 2913 PWs) bands (ev): -5.4370 -5.4355 -5.3630 -5.3614 -4.2303 -4.2301 -4.1255 -4.1249 -3.0666 -3.0662 1.4477 1.4523 1.5403 1.5501 2.3746 2.3780 2.4672 2.4729 2.7914 2.7972 3.8383 3.8417 5.3072 5.3134 5.7123 5.7159 6.2480 6.2501 7.5246 7.5341 7.7565 7.7716 7.8338 7.8579 8.9833 8.9938 k = 0.5498-0.1416-1.3912 ( 2911 PWs) bands (ev): -5.4574 -5.4561 -5.3830 -5.3816 -4.2325 -4.2324 -4.1167 -4.1161 -3.0395 -3.0391 1.4456 1.4507 1.5381 1.5480 2.4297 2.4346 2.4981 2.4989 2.7879 2.7932 3.9503 3.9546 5.2330 5.2396 5.6409 5.6441 6.2089 6.2110 7.4777 7.4847 7.7806 7.7852 7.9217 7.9319 8.9950 9.0079 k = 0.5436-0.1112-1.3912 ( 2916 PWs) bands (ev): -5.4755 -5.4743 -5.4006 -5.3994 -4.2350 -4.2349 -4.1091 -4.1085 -3.0151 -3.0147 1.4416 1.4466 1.5386 1.5478 2.4230 2.4280 2.5893 2.5921 2.7884 2.7932 4.0595 4.0646 5.1427 5.1498 5.5841 5.5870 6.1646 6.1665 7.4270 7.4324 7.7716 7.7727 8.0446 8.0475 9.0232 9.0390 k = 0.5374-0.0807-1.3912 ( 2918 PWs) bands (ev): -5.4911 -5.4901 -5.4160 -5.4149 -4.2375 -4.2375 -4.1027 -4.1022 -2.9936 -2.9933 1.4364 1.4408 1.5409 1.5489 2.4118 2.4161 2.6796 2.6827 2.7986 2.8027 4.1639 4.1701 5.0415 5.0493 5.5403 5.5428 6.1173 6.1190 7.3762 7.3806 7.7571 7.7590 8.1742 8.1758 9.0621 9.0817 k = 0.5311-0.0502-1.3912 ( 2916 PWs) bands (ev): -5.5043 -5.5035 -5.4289 -5.4281 -4.2400 -4.2399 -4.0974 -4.0970 -2.9751 -2.9748 1.4310 1.4346 1.5441 1.5507 2.4015 2.4051 2.7378 2.7394 2.8416 2.8433 4.2615 4.2692 4.9368 4.9456 5.5057 5.5078 6.0696 6.0710 7.3284 7.3318 7.7434 7.7453 8.3067 8.3104 9.1048 9.1296 k = 0.5249-0.0197-1.3912 ( 2912 PWs) bands (ev): -5.5152 -5.5145 -5.4396 -5.4389 -4.2421 -4.2420 -4.0932 -4.0929 -2.9598 -2.9596 1.4259 1.4287 1.5475 1.5528 2.3928 2.3958 2.7554 2.7565 2.9185 2.9189 4.3494 4.3590 4.8356 4.8460 5.4774 5.4791 6.0244 6.0256 7.2859 7.2886 7.7314 7.7331 8.4417 8.4475 9.1421 9.1741 k = 0.5187 0.0107-1.3912 ( 2918 PWs) bands (ev): -5.5236 -5.5231 -5.4478 -5.4473 -4.2438 -4.2438 -4.0899 -4.0897 -2.9478 -2.9477 1.4216 1.4237 1.5507 1.5546 2.3861 2.3883 2.7608 2.7617 2.9960 2.9969 4.4239 4.4360 4.7453 4.7579 5.4539 5.4553 5.9849 5.9857 7.2508 7.2528 7.7219 7.7232 8.5771 8.5854 9.1605 9.2010 k = 0.5125 0.0412-1.3912 ( 2916 PWs) bands (ev): -5.5295 -5.5292 -5.4537 -5.4533 -4.2452 -4.2451 -4.0877 -4.0875 -2.9392 -2.9391 1.4185 1.4198 1.5533 1.5559 2.3814 2.3829 2.7632 2.7639 3.0603 3.0611 4.4806 4.4953 4.6738 4.6887 5.4354 5.4364 5.9540 5.9546 7.2248 7.2260 7.7149 7.7158 8.7112 8.7226 9.1401 9.1830 k = 0.5062 0.0717-1.3912 ( 2916 PWs) bands (ev): -5.5331 -5.5329 -5.4572 -5.4570 -4.2460 -4.2460 -4.0863 -4.0862 -2.9340 -2.9339 1.4167 1.4173 1.5552 1.5565 2.3787 2.3794 2.7644 2.7648 3.1029 3.1034 4.5162 4.5293 4.6311 4.6443 5.4232 5.4237 5.9344 5.9347 7.2088 7.2094 7.7108 7.7112 8.8411 8.8568 9.0710 9.1039 k = 0.5000 0.1022-1.3912 ( 2918 PWs) bands (ev): -5.5342 -5.5342 -5.4583 -5.4583 -4.2462 -4.2462 -4.0858 -4.0858 -2.9322 -2.9322 1.4163 1.4163 1.5562 1.5562 2.3780 2.3780 2.7649 2.7649 3.1180 3.1180 4.5328 4.5328 4.6245 4.6245 5.4190 5.4190 5.9277 5.9277 7.2036 7.2036 7.7096 7.7096 8.9545 8.9545 8.9975 8.9975 k = 0.5000 0.1022-1.3912 ( 2918 PWs) bands (ev): -5.5342 -5.5342 -5.4583 -5.4583 -4.2462 -4.2462 -4.0858 -4.0858 -2.9322 -2.9322 1.4163 1.4163 1.5562 1.5562 2.3780 2.3780 2.7649 2.7649 3.1180 3.1180 4.5328 4.5328 4.6245 4.6245 5.4190 5.4190 5.9277 5.9277 7.2036 7.2036 7.7096 7.7096 8.9545 8.9545 8.9975 8.9975 k = 0.5270 0.1077-1.3811 ( 2916 PWs) bands (ev): -5.5344 -5.5343 -5.4587 -5.4586 -4.2516 -4.2516 -4.0789 -4.0788 -2.9336 -2.9336 1.4021 1.4025 1.5714 1.5719 2.3804 2.3806 2.7663 2.7664 3.1167 3.1167 4.4804 4.4808 4.6743 4.6746 5.4166 5.4168 5.9276 5.9276 7.2051 7.2054 7.7148 7.7153 8.9241 8.9245 9.0088 9.0096 k = 0.5540 0.1132-1.3710 ( 2917 PWs) bands (ev): -5.5348 -5.5346 -5.4597 -5.4596 -4.2653 -4.2653 -4.0604 -4.0604 -2.9375 -2.9375 1.3708 1.3712 1.6069 1.6078 2.3876 2.3881 2.7704 2.7706 3.1126 3.1127 4.3980 4.3984 4.7492 4.7495 5.4100 5.4103 5.9276 5.9277 7.2089 7.2095 7.7315 7.7324 8.8651 8.8654 9.0174 9.0184 k = 0.5810 0.1187-1.3609 ( 2921 PWs) bands (ev): -5.5355 -5.5352 -5.4616 -5.4613 -4.2831 -4.2831 -4.0348 -4.0347 -2.9440 -2.9440 1.3340 1.3343 1.6509 1.6521 2.3996 2.4004 2.7774 2.7776 3.1060 3.1060 4.3114 4.3119 4.8212 4.8214 5.4008 5.4013 5.9293 5.9294 7.2125 7.2134 7.7606 7.7620 8.7937 8.7940 9.0171 9.0183 k = 0.6080 0.1243-1.3507 ( 2919 PWs) bands (ev): -5.5363 -5.5360 -5.4642 -5.4638 -4.3020 -4.3019 -4.0052 -4.0051 -2.9528 -2.9528 1.2960 1.2963 1.6990 1.7003 2.4161 2.4171 2.7874 2.7877 3.0968 3.0969 4.2238 4.2244 4.8836 4.8837 5.3927 5.3933 5.9342 5.9344 7.2130 7.2140 7.8033 7.8050 8.7161 8.7163 9.0112 9.0125 k = 0.6350 0.1298-1.3406 ( 2919 PWs) bands (ev): -5.5374 -5.5370 -5.4676 -5.4672 -4.3201 -4.3200 -3.9734 -3.9734 -2.9637 -2.9637 1.2587 1.2589 1.7494 1.7508 2.4368 2.4380 2.8004 2.8008 3.0853 3.0855 4.1361 4.1367 4.9295 4.9295 5.3920 5.3928 5.9436 5.9439 7.2077 7.2088 7.8599 7.8618 8.6358 8.6359 9.0022 9.0038 k = 0.6620 0.1353-1.3305 ( 2920 PWs) bands (ev): -5.5387 -5.5382 -5.4719 -5.4714 -4.3364 -4.3363 -3.9409 -3.9408 -2.9763 -2.9763 1.2227 1.2229 1.8012 1.8028 2.4611 2.4626 2.8168 2.8172 3.0717 3.0719 4.0488 4.0494 4.9515 4.9516 5.4063 5.4072 5.9585 5.9588 7.1951 7.1961 7.9296 7.9317 8.5552 8.5553 8.9922 8.9939 k = 0.6620 0.1353-1.3305 ( 2920 PWs) bands (ev): -5.5387 -5.5382 -5.4719 -5.4714 -4.3364 -4.3363 -3.9409 -3.9408 -2.9763 -2.9763 1.2227 1.2229 1.8012 1.8028 2.4611 2.4626 2.8168 2.8172 3.0717 3.0719 4.0488 4.0494 4.9515 4.9516 5.4063 5.4072 5.9585 5.9588 7.1951 7.1961 7.9296 7.9317 8.5552 8.5553 8.9922 8.9939 k = 0.6583 0.1345-1.2989 ( 2916 PWs) bands (ev): -5.5644 -5.5636 -5.4866 -5.4857 -4.3391 -4.3390 -3.8897 -3.8897 -2.9848 -2.9848 1.2657 1.2659 1.7420 1.7444 2.4805 2.4830 2.8301 2.8308 3.0732 3.0734 4.0259 4.0261 4.9898 4.9900 5.4462 5.4468 5.9726 5.9728 7.1888 7.1896 7.8693 7.8711 8.5377 8.5377 8.9929 8.9946 k = 0.6546 0.1338-1.2673 ( 2913 PWs) bands (ev): -5.6010 -5.6001 -5.5111 -5.5102 -4.3285 -4.3284 -3.8313 -3.8312 -2.9921 -2.9921 1.3127 1.3131 1.6843 1.6875 2.5048 2.5080 2.8484 2.8493 3.0769 3.0772 4.0043 4.0043 5.0268 5.0270 5.4855 5.4858 5.9885 5.9886 7.1850 7.1855 7.8184 7.8200 8.5198 8.5198 8.9944 8.9960 k = 0.6509 0.1330-1.2357 ( 2914 PWs) bands (ev): -5.6455 -5.6445 -5.5462 -5.5452 -4.3063 -4.3062 -3.7670 -3.7670 -2.9976 -2.9976 1.3630 1.3639 1.6294 1.6336 2.5326 2.5365 2.8719 2.8729 3.0829 3.0832 3.9841 3.9843 5.0624 5.0625 5.5230 5.5232 6.0058 6.0058 7.1844 7.1847 7.7777 7.7788 8.5014 8.5015 8.9964 8.9980 k = 0.6472 0.1323-1.2041 ( 2914 PWs) bands (ev): -5.6958 -5.6947 -5.5904 -5.5894 -4.2751 -4.2750 -3.6987 -3.6986 -3.0006 -3.0006 1.4144 1.4164 1.5799 1.5855 2.5632 2.5675 2.9007 2.9019 3.0911 3.0915 3.9655 3.9659 5.0964 5.0965 5.5577 5.5583 6.0236 6.0238 7.1878 7.1879 7.7474 7.7483 8.4825 8.4826 8.9991 9.0006 k = 0.6436 0.1315-1.1724 ( 2911 PWs) bands (ev): -5.7506 -5.7495 -5.6420 -5.6409 -4.2375 -4.2374 -3.6279 -3.6278 -2.9999 -2.9999 1.4563 1.4603 1.5467 1.5547 2.5957 2.6002 2.9349 2.9362 3.1018 3.1023 3.9488 3.9493 5.1287 5.1290 5.5891 5.5903 6.0415 6.0418 7.1956 7.1962 7.7281 7.7285 8.4629 8.4630 9.0023 9.0038 k = 0.6399 0.1308-1.1408 ( 2915 PWs) bands (ev): -5.8088 -5.8076 -5.6992 -5.6981 -4.1961 -4.1960 -3.5565 -3.5564 -2.9939 -2.9939 1.4542 1.4560 1.5699 1.5759 2.6294 2.6342 2.9742 2.9757 3.1152 3.1160 3.9339 3.9345 5.1590 5.1596 5.6169 5.6187 6.0589 6.0594 7.2085 7.2095 7.7199 7.7199 8.4426 8.4427 9.0060 9.0074 k = 0.6362 0.1300-1.1092 ( 2918 PWs) bands (ev): -5.8695 -5.8683 -5.7603 -5.7592 -4.1534 -4.1533 -3.4868 -3.4866 -2.9807 -2.9805 1.4230 1.4236 1.6301 1.6340 2.6641 2.6689 3.0178 3.0195 3.1319 3.1331 3.9210 3.9216 5.1872 5.1880 5.6412 5.6436 6.0756 6.0763 7.2261 7.2276 7.7229 7.7233 8.4213 8.4215 9.0100 9.0114 k = 0.6325 0.1293-1.0776 ( 2916 PWs) bands (ev): -5.9320 -5.9307 -5.8241 -5.8229 -4.1116 -4.1115 -3.4211 -3.4207 -2.9576 -2.9574 1.3895 1.3911 1.6997 1.7026 2.6995 2.7042 3.0636 3.0657 3.1538 3.1555 3.9102 3.9108 5.2127 5.2138 5.6625 5.6654 6.0919 6.0927 7.2474 7.2494 7.7380 7.7389 8.3991 8.3992 9.0142 9.0156 k = 0.6288 0.1285-1.0460 ( 2915 PWs) bands (ev): -5.9956 -5.9943 -5.8895 -5.8884 -4.0724 -4.0723 -3.3615 -3.3610 -2.9225 -2.9222 1.3601 1.3623 1.7739 1.7764 2.7356 2.7403 3.1071 3.1098 3.1849 3.1874 3.9015 3.9021 5.2349 5.2363 5.6814 5.6849 6.1082 6.1092 7.2707 7.2730 7.7660 7.7673 8.3757 8.3759 9.0185 9.0198 k = 0.6252 0.1278-1.0144 ( 2911 PWs) bands (ev): -6.0599 -6.0586 -5.9558 -5.9547 -4.0375 -4.0375 -3.3091 -3.3085 -2.8740 -2.8736 1.3361 1.3387 1.8517 1.8539 2.7726 2.7771 3.1432 3.1460 3.2304 3.2331 3.8950 3.8956 5.2531 5.2546 5.6992 5.7032 6.1255 6.1266 7.2938 7.2964 7.8074 7.8089 8.3510 8.3513 9.0225 9.0238 k = 0.6215 0.1270-0.9827 ( 2917 PWs) bands (ev): -6.1245 -6.1232 -6.0224 -6.0212 -4.0083 -4.0082 -3.2634 -3.2628 -2.8124 -2.8120 1.3183 1.3212 1.9325 1.9344 2.8105 2.8149 3.1728 3.1753 3.2888 3.2913 3.8909 3.8914 5.2665 5.2682 5.7173 5.7216 6.1443 6.1456 7.3149 7.3177 7.8620 7.8636 8.3250 8.3253 9.0260 9.0273 k = 0.6178 0.1263-0.9511 ( 2917 PWs) bands (ev): -6.1889 -6.1876 -6.0887 -6.0876 -3.9854 -3.9854 -3.2227 -3.2220 -2.7399 -2.7394 1.3072 1.3102 2.0157 2.0174 2.8496 2.8539 3.1996 3.2019 3.3552 3.3574 3.8892 3.8895 5.2749 5.2767 5.7370 5.7416 6.1653 6.1667 7.3329 7.3357 7.9290 7.9306 8.2975 8.2978 9.0288 9.0300 k = 0.6141 0.1255-0.9195 ( 2913 PWs) bands (ev): -6.2529 -6.2517 -6.1545 -6.1534 -3.9694 -3.9694 -3.1847 -3.1840 -2.6589 -2.6584 1.3031 1.3063 2.1009 2.1025 2.8899 2.8941 3.2261 3.2282 3.4265 3.4283 3.8902 3.8902 5.2784 5.2802 5.7596 5.7643 6.1887 6.1902 7.3471 7.3498 8.0069 8.0084 8.2685 8.2688 9.0304 9.0316 k = 0.6104 0.1248-0.8879 ( 2917 PWs) bands (ev): -6.3163 -6.3150 -6.2194 -6.2183 -3.9602 -3.9601 -3.1480 -3.1472 -2.5719 -2.5713 1.3065 1.3098 2.1878 2.1892 2.9317 2.9358 3.2531 3.2552 3.5009 3.5023 3.8938 3.8941 5.2777 5.2793 5.7857 5.7903 6.2147 6.2163 7.3572 7.3599 8.0937 8.0950 8.2377 8.2382 9.0305 9.0316 k = 0.6067 0.1240-0.8563 ( 2915 PWs) bands (ev): -6.3787 -6.3775 -6.2832 -6.2821 -3.9572 -3.9572 -3.1117 -3.1108 -2.4806 -2.4800 1.3175 1.3210 2.2759 2.2771 2.9750 2.9791 3.2810 3.2832 3.5769 3.5777 3.9005 3.9015 5.2742 5.2755 5.8155 5.8200 6.2432 6.2448 7.3633 7.3658 8.1860 8.1868 8.2060 8.2084 9.0287 9.0297 k = 0.6031 0.1233-0.8247 ( 2907 PWs) bands (ev): -6.4400 -6.4388 -6.3456 -6.3446 -3.9599 -3.9599 -3.0756 -3.0747 -2.3867 -2.3861 1.3365 1.3401 2.3647 2.3657 3.0200 3.0240 3.3101 3.3123 3.6526 3.6527 3.9115 3.9134 5.2694 5.2705 5.8488 5.8531 6.2741 6.2758 7.3654 7.3677 8.1704 8.1706 8.2865 8.2881 9.0246 9.0254 k = 0.5994 0.1225-0.7930 ( 2895 PWs) bands (ev): -6.5000 -6.4989 -6.4067 -6.4057 -3.9675 -3.9674 -3.0400 -3.0391 -2.2910 -2.2904 1.3637 1.3674 2.4538 2.4546 3.0666 3.0705 3.3403 3.3427 3.7240 3.7254 3.9287 3.9319 5.2655 5.2662 5.8850 5.8891 6.3072 6.3089 7.3633 7.3654 8.1345 8.1345 8.3880 8.3892 9.0177 9.0182 k = 0.5957 0.1217-0.7614 ( 2893 PWs) bands (ev): -6.5586 -6.5575 -6.4661 -6.4651 -3.9790 -3.9790 -3.0052 -3.0043 -2.1945 -2.1939 1.3991 1.4029 2.5428 2.5433 3.1148 3.1188 3.3717 3.3743 3.7868 3.7899 3.9563 3.9611 5.2643 5.2646 5.9237 5.9275 6.3423 6.3440 7.3570 7.3589 8.0965 8.0966 8.4902 8.4912 9.0077 9.0080 k = 0.5920 0.1210-0.7298 ( 2889 PWs) bands (ev): -6.6157 -6.6146 -6.5239 -6.5229 -3.9938 -3.9937 -2.9717 -2.9708 -2.0978 -2.0971 1.4429 1.4467 2.6310 2.6314 3.1646 3.1687 3.4043 3.4072 3.8356 3.8397 3.9999 4.0057 5.2677 5.2679 5.9642 5.9676 6.3790 6.3808 7.3464 7.3480 8.0567 8.0568 8.5906 8.5914 8.9945 8.9949 k = 0.5883 0.1202-0.6982 ( 2887 PWs) bands (ev): -6.6711 -6.6700 -6.5798 -6.5789 -4.0111 -4.0110 -2.9400 -2.9391 -2.0014 -2.0007 1.4950 1.4989 2.7181 2.7182 3.2159 3.2201 3.4383 3.4414 3.8696 3.8737 4.0596 4.0652 5.2776 5.2783 6.0059 6.0090 6.4173 6.4190 7.3311 7.3325 8.0151 8.0152 8.6855 8.6866 8.9786 8.9803 k = 0.5847 0.1195-0.6666 ( 2887 PWs) bands (ev): -6.7247 -6.7236 -6.6339 -6.6331 -4.0303 -4.0302 -2.9104 -2.9096 -1.9058 -1.9051 1.5553 1.5593 2.8034 2.8035 3.2684 3.2728 3.4736 3.4771 3.8941 3.8974 4.1289 4.1336 5.2958 5.2972 6.0482 6.0509 6.4568 6.4585 7.3109 7.3122 7.9721 7.9721 8.7676 8.7701 8.9637 8.9683 k = 0.5810 0.1187-0.6349 ( 2889 PWs) bands (ev): -6.7764 -6.7754 -6.6861 -6.6853 -4.0508 -4.0507 -2.8832 -2.8824 -1.8114 -1.8108 1.6238 1.6279 2.8863 2.8866 3.3219 3.3265 3.5104 3.5143 3.9135 3.9159 4.2020 4.2056 5.3238 5.3260 6.0904 6.0928 6.4971 6.4988 7.2857 7.2867 7.9276 7.9276 8.8195 8.8256 8.9623 8.9728 k = 0.5773 0.1180-0.6033 ( 2891 PWs) bands (ev): -6.8262 -6.8253 -6.7362 -6.7354 -4.0723 -4.0722 -2.8586 -2.8577 -1.7187 -1.7181 1.7002 1.7043 2.9665 2.9670 3.3759 3.3808 3.5489 3.5533 3.9302 3.9318 4.2760 4.2785 5.3627 5.3657 6.1321 6.1340 6.5378 6.5396 7.2552 7.2560 7.8822 7.8822 8.8237 8.8316 8.9893 9.0054 k = 0.5736 0.1172-0.5717 ( 2890 PWs) bands (ev): -6.8740 -6.8731 -6.7843 -6.7836 -4.0943 -4.0942 -2.8365 -2.8357 -1.6279 -1.6273 1.7842 1.7885 3.0434 3.0441 3.4298 3.4350 3.5894 3.5943 3.9453 3.9461 4.3497 4.3511 5.4129 5.4168 6.1725 6.1740 6.5786 6.5804 7.2191 7.2198 7.8362 7.8364 8.7969 8.8046 9.0164 9.0382 k = 0.5699 0.1165-0.5401 ( 2888 PWs) bands (ev): -6.9198 -6.9189 -6.8303 -6.8296 -4.1165 -4.1165 -2.8170 -2.8162 -1.5394 -1.5388 1.8755 1.8799 3.1165 3.1172 3.4831 3.4885 3.6323 3.6375 3.9596 3.9597 4.4230 4.4234 5.4740 5.4790 6.2110 6.2120 6.6189 6.6207 7.1775 7.1780 7.7904 7.7907 8.7560 8.7636 9.0033 9.0298 k = 0.5663 0.1157-0.5085 ( 2886 PWs) bands (ev): -6.9634 -6.9626 -6.8741 -6.8735 -4.1387 -4.1387 -2.8000 -2.7993 -1.4536 -1.4530 1.9739 1.9784 3.1851 3.1859 3.5350 3.5407 3.6777 3.6831 3.9732 3.9738 4.4957 4.4963 5.5451 5.5512 6.2469 6.2472 6.6580 6.6600 7.1302 7.1306 7.7457 7.7461 8.7063 8.7141 8.9319 8.9557 k = 0.5626 0.1150-0.4769 ( 2890 PWs) bands (ev): -7.0049 -7.0041 -6.9158 -6.9152 -4.1606 -4.1606 -2.7854 -2.7847 -1.3707 -1.3701 2.0788 2.0834 3.2486 3.2494 3.5853 3.5910 3.7258 3.7312 3.9875 3.9886 4.5687 4.5701 5.6246 5.6320 6.2790 6.2795 6.6952 6.6973 7.0774 7.0778 7.7032 7.7037 8.6485 8.6565 8.8246 8.8431 k = 0.5589 0.1142-0.4452 ( 2894 PWs) bands (ev): -7.0442 -7.0435 -6.9552 -6.9547 -4.1820 -4.1820 -2.7731 -2.7724 -1.2909 -1.2904 2.1898 2.1946 3.3061 3.3069 3.6339 3.6395 3.7760 3.7810 4.0034 4.0049 4.6431 4.6452 5.7102 5.7190 6.3068 6.3080 6.7297 6.7321 7.0197 7.0201 7.6641 7.6648 8.5786 8.5852 8.7124 8.7254 k = 0.5552 0.1135-0.4136 ( 2886 PWs) bands (ev): -7.0812 -7.0806 -6.9924 -6.9919 -4.2028 -4.2027 -2.7627 -2.7621 -1.2147 -1.2142 2.3065 2.3115 3.3569 3.3577 3.6814 3.6867 3.8275 3.8319 4.0221 4.0238 4.7194 4.7220 5.7988 5.8093 6.3300 6.3321 6.7603 6.7632 6.9585 6.9589 7.6298 7.6307 8.4866 8.4882 8.6195 8.6247 k = 0.5515 0.1127-0.3820 ( 2888 PWs) bands (ev): -7.1160 -7.1154 -7.0273 -7.0268 -4.2228 -4.2227 -2.7543 -2.7537 -1.1423 -1.1418 2.4283 2.4336 3.4002 3.4010 3.7284 3.7334 3.8791 3.8825 4.0448 4.0464 4.7978 4.8007 5.8859 5.8982 6.3489 6.3520 6.7845 6.7884 6.8976 6.8981 7.6016 7.6027 8.3673 8.3698 8.5483 8.5497 k = 0.5479 0.1120-0.3504 ( 2884 PWs) bands (ev): -7.1485 -7.1479 -7.0599 -7.0594 -4.2418 -4.2418 -2.7475 -2.7469 -1.0738 -1.0733 2.5547 2.5603 3.4357 3.4366 3.7755 3.7802 3.9294 3.9317 4.0722 4.0733 4.8781 4.8812 5.9646 5.9787 6.3652 6.3689 6.7893 6.7940 6.8535 6.8547 7.5803 7.5816 8.2366 8.2406 8.4866 8.4920 k = 0.5442 0.1112-0.3188 ( 2882 PWs) bands (ev): -7.1787 -7.1781 -7.0901 -7.0897 -4.2598 -4.2598 -2.7421 -2.7416 -1.0096 -1.0091 2.6850 2.6911 3.4635 3.4645 3.8229 3.8274 3.9775 3.9783 4.1050 4.1052 4.9598 4.9629 6.0242 6.0394 6.3829 6.3860 6.7530 6.7568 6.8541 6.8584 7.5663 7.5678 8.1032 8.1075 8.4330 8.4409 k = 0.5405 0.1105-0.2872 ( 2884 PWs) bands (ev): -7.2065 -7.2060 -7.1180 -7.1177 -4.2767 -4.2766 -2.7379 -2.7375 -0.9498 -0.9494 2.8185 2.8251 3.4844 3.4857 3.8704 3.8747 4.0221 4.0229 4.1417 4.1426 5.0417 5.0447 6.0528 6.0672 6.4042 6.4047 6.7150 6.7183 6.8713 6.8787 7.5593 7.5610 7.9699 7.9740 8.3850 8.3950 k = 0.5368 0.1097-0.2555 ( 2883 PWs) bands (ev): -7.2320 -7.2315 -7.1436 -7.1432 -4.2923 -4.2923 -2.7348 -2.7344 -0.8946 -0.8942 2.9542 2.9615 3.4998 3.5016 3.9171 3.9214 4.0636 4.0657 4.1819 4.1838 5.1217 5.1245 6.0451 6.0572 6.4181 6.4206 6.7008 6.7022 6.8948 6.9061 7.5583 7.5604 7.8385 7.8418 8.3416 8.3535 k = 0.5331 0.1090-0.2239 ( 2887 PWs) bands (ev): -7.2550 -7.2547 -7.1667 -7.1664 -4.3066 -4.3066 -2.7325 -2.7322 -0.8442 -0.8438 3.0904 3.0988 3.5116 3.5142 3.9619 3.9663 4.1039 4.1070 4.2241 4.2267 5.1963 5.1987 6.0082 6.0177 6.4160 6.4196 6.7105 6.7135 6.9297 6.9453 7.5598 7.5633 7.7122 7.7134 8.3020 8.3154 k = 0.5294 0.1082-0.1923 ( 2885 PWs) bands (ev): -7.2757 -7.2754 -7.1875 -7.1872 -4.3196 -4.3196 -2.7309 -2.7306 -0.7987 -0.7984 3.2242 3.2341 3.5229 3.5269 4.0036 4.0083 4.1441 4.1477 4.2663 4.2696 5.2589 5.2606 5.9570 5.9642 6.4008 6.4038 6.7279 6.7348 6.9833 7.0018 7.5388 7.5485 7.6107 7.6168 8.2647 8.2792 k = 0.5258 0.1075-0.1607 ( 2882 PWs) bands (ev): -7.2940 -7.2937 -7.2058 -7.2056 -4.3312 -4.3312 -2.7299 -2.7296 -0.7583 -0.7580 3.3469 3.3590 3.5423 3.5481 4.0411 4.0464 4.1852 4.1888 4.3072 4.3107 5.2982 5.2988 5.9100 5.9151 6.3809 6.3830 6.7401 6.7483 7.0534 7.0723 7.4418 7.4500 7.6027 7.6082 8.2280 8.2430 k = 0.5221 0.1067-0.1291 ( 2880 PWs) bands (ev): -7.3099 -7.3096 -7.2217 -7.2215 -4.3413 -4.3413 -2.7293 -2.7290 -0.7230 -0.7228 3.4335 3.4449 3.5973 3.6019 4.0734 4.0795 4.2277 4.2311 4.3453 4.3490 5.2987 5.2992 5.8866 5.8898 6.3627 6.3641 6.7441 6.7517 7.1187 7.1344 7.3444 7.3540 7.6187 7.6246 8.1904 8.2053 k = 0.5184 0.1059-0.0974 ( 2882 PWs) bands (ev): -7.3233 -7.3231 -7.2352 -7.2350 -4.3500 -4.3499 -2.7289 -2.7287 -0.6931 -0.6929 3.4687 3.4755 3.7017 3.7025 4.1001 4.1074 4.2724 4.2755 4.3796 4.3833 5.2531 5.2545 5.8957 5.8975 6.3514 6.3520 6.7420 6.7485 7.1107 7.1178 7.3239 7.3410 7.6409 7.6482 8.1505 8.1645 k = 0.5147 0.1052-0.0658 ( 2878 PWs) bands (ev): -7.3343 -7.3342 -7.2462 -7.2461 -4.3571 -4.3570 -2.7288 -2.7286 -0.6684 -0.6683 3.4804 3.4844 3.8163 3.8208 4.1209 4.1294 4.3209 4.3237 4.4092 4.4127 5.1710 5.1725 5.9280 5.9292 6.3521 6.3523 6.7366 6.7416 7.0198 7.0233 7.3847 7.4043 7.6695 7.6784 8.1074 8.1201 k = 0.5110 0.1044-0.0342 ( 2872 PWs) bands (ev): -7.3429 -7.3428 -7.2548 -7.2547 -4.3626 -4.3626 -2.7287 -2.7286 -0.6492 -0.6491 3.4847 3.4872 3.9233 3.9305 4.1356 4.1453 4.3760 4.3790 4.4332 4.4369 5.0674 5.0688 5.9663 5.9672 6.3705 6.3708 6.7299 6.7336 6.9114 6.9136 7.4549 7.4734 7.7079 7.7173 8.0607 8.0714 k = 0.5074 0.1037-0.0026 ( 2876 PWs) bands (ev): -7.3490 -7.3489 -7.2609 -7.2608 -4.3666 -4.3666 -2.7287 -2.7287 -0.6355 -0.6354 3.4864 3.4879 4.0102 4.0193 4.1437 4.1542 4.4368 4.4422 4.4538 4.4595 4.9562 4.9572 5.9973 5.9980 6.4105 6.4108 6.7234 6.7255 6.8051 6.8064 7.5106 7.5249 7.7594 7.7666 8.0098 8.0181 k = 0.5037 0.1029 0.0290 ( 2875 PWs) bands (ev): -7.3527 -7.3526 -7.2646 -7.2646 -4.3690 -4.3690 -2.7288 -2.7287 -0.6272 -0.6272 3.4872 3.4879 4.0690 4.0775 4.1458 4.1550 4.4604 4.4607 4.5183 4.5187 4.8540 4.8545 6.0156 6.0160 6.4667 6.4668 6.7010 6.7019 6.7279 6.7291 7.5452 7.5527 7.8211 7.8241 7.9552 7.9603 k = 0.5000 0.1022 0.0606 ( 2866 PWs) bands (ev): -7.3539 -7.3539 -7.2658 -7.2658 -4.3698 -4.3698 -2.7288 -2.7288 -0.6244 -0.6244 3.4876 3.4876 4.0950 4.0950 4.1488 4.1488 4.4646 4.4646 4.5590 4.5590 4.8030 4.8030 6.0215 6.0215 6.5044 6.5044 6.6554 6.6554 6.7225 6.7225 7.5589 7.5589 7.8694 7.8694 7.9132 7.9132 k = 0.5000-1.1721-0.6956 ( 2920 PWs) bands (ev): -5.5094 -5.5094 -5.4824 -5.4824 -4.4118 -4.4118 -3.7994 -3.7994 -3.0767 -3.0767 0.9181 0.9181 2.4343 2.4343 2.7875 2.7875 2.8294 2.8294 3.2061 3.2061 3.2419 3.2419 4.2908 4.2908 5.8815 5.8815 6.3136 6.3136 6.7630 6.7630 7.9677 7.9677 8.9201 8.9201 9.7262 9.7262 k = 0.5294-1.1629-0.6901 ( 2912 PWs) bands (ev): -5.5097 -5.5096 -5.4823 -5.4822 -4.4111 -4.4111 -3.8010 -3.8009 -3.0754 -3.0754 0.9208 0.9208 2.4263 2.4264 2.7715 2.7724 2.8427 2.8436 3.1640 3.1652 3.2864 3.2878 4.3019 4.3020 5.8746 5.8748 6.3031 6.3032 6.7748 6.7748 7.9739 7.9740 8.9187 8.9197 9.5850 9.5873 k = 0.5589-1.1536-0.6846 ( 2910 PWs) bands (ev): -5.5105 -5.5102 -5.4821 -5.4819 -4.4092 -4.4092 -3.8056 -3.8056 -3.0717 -3.0717 0.9286 0.9286 2.4028 2.4030 2.7428 2.7436 2.8660 2.8670 3.1126 3.1137 3.3491 3.3506 4.3345 4.3347 5.8545 5.8548 6.2750 6.2752 6.8067 6.8069 7.9924 7.9925 8.9150 8.9172 9.4084 9.4117 k = 0.5883-1.1443-0.6790 ( 2901 PWs) bands (ev): -5.5117 -5.5114 -5.4817 -5.4814 -4.4061 -4.4061 -3.8132 -3.8131 -3.0657 -3.0657 0.9416 0.9417 2.3652 2.3656 2.7104 2.7109 2.8904 2.8912 3.0647 3.0656 3.4160 3.4175 4.3862 4.3865 5.8217 5.8222 6.2365 6.2367 6.8517 6.8520 8.0226 8.0226 8.9062 8.9106 9.2344 9.2396 k = 0.6178-1.1350-0.6735 ( 2904 PWs) bands (ev): -5.5135 -5.5131 -5.4810 -5.4806 -4.4017 -4.4016 -3.8234 -3.8234 -3.0577 -3.0577 0.9598 0.9599 2.3154 2.3160 2.6763 2.6764 2.9142 2.9148 3.0215 3.0223 3.4864 3.4877 4.4534 4.4538 5.7778 5.7784 6.1933 6.1936 6.9035 6.9039 8.0633 8.0633 8.8801 8.8886 9.0773 9.0863 k = 0.6472-1.1257-0.6680 ( 2906 PWs) bands (ev): -5.5157 -5.5153 -5.4802 -5.4797 -4.3960 -4.3959 -3.8360 -3.8359 -3.0481 -3.0480 0.9831 0.9831 2.2555 2.2563 2.6414 2.6416 2.9345 2.9347 2.9859 2.9863 3.5598 3.5610 4.5324 4.5327 5.7246 5.7253 6.1494 6.1498 6.9575 6.9580 8.1132 8.1133 8.7955 8.8050 8.9855 8.9953 k = 0.6767-1.1164-0.6625 ( 2912 PWs) bands (ev): -5.5185 -5.5180 -5.4791 -5.4787 -4.3890 -4.3890 -3.8505 -3.8505 -3.0371 -3.0371 1.0114 1.0114 2.1878 2.1888 2.6069 2.6074 2.9316 2.9321 2.9767 2.9771 3.6359 3.6371 4.6188 4.6191 5.6645 5.6653 6.1071 6.1075 7.0107 7.0113 8.1707 8.1708 8.6522 8.6584 8.9631 8.9694 k = 0.7061-1.1071-0.6570 ( 2911 PWs) bands (ev): -5.5217 -5.5212 -5.4779 -5.4774 -4.3809 -4.3808 -3.8667 -3.8667 -3.0252 -3.0252 1.0446 1.0446 2.1146 2.1158 2.5735 2.5743 2.9052 2.9058 2.9943 2.9947 3.7146 3.7156 4.7081 4.7083 5.6005 5.6014 6.0677 6.0681 7.0608 7.0614 8.2325 8.2326 8.4979 8.5022 8.9603 8.9647 k = 0.7356-1.0978-0.6515 ( 2915 PWs) bands (ev): -5.5254 -5.5248 -5.4765 -5.4760 -4.3715 -4.3714 -3.8842 -3.8842 -3.0129 -3.0128 1.0825 1.0826 2.0378 2.0391 2.5418 2.5428 2.8786 2.8791 3.0152 3.0155 3.7954 3.7963 4.7949 4.7949 5.5363 5.5373 6.0321 6.0325 7.1058 7.1066 8.2738 8.2746 8.3723 8.3748 8.9641 8.9674 k = 0.7650-1.0885-0.6460 ( 2915 PWs) bands (ev): -5.5294 -5.5289 -5.4751 -5.4745 -4.3609 -4.3608 -3.9026 -3.9025 -3.0004 -3.0003 1.1250 1.1251 1.9590 1.9604 2.5123 2.5135 2.8548 2.8553 3.0356 3.0358 3.8782 3.8790 4.8716 4.8716 5.4772 5.4782 6.0015 6.0019 7.1443 7.1452 8.1741 8.1766 8.4007 8.4010 8.9715 8.9741 k = 0.7945-1.0793-0.6405 ( 2913 PWs) bands (ev): -5.5339 -5.5334 -5.4735 -5.4730 -4.3492 -4.3491 -3.9216 -3.9215 -2.9881 -2.9880 1.1719 1.1720 1.8797 1.8812 2.4852 2.4866 2.8342 2.8347 3.0545 3.0547 3.9628 3.9635 4.9279 4.9280 5.4309 5.4319 5.9767 5.9770 7.1745 7.1755 8.0448 8.0472 8.4751 8.4752 8.9812 8.9833 k = 0.8239-1.0700-0.6349 ( 2920 PWs) bands (ev): -5.5387 -5.5382 -5.4719 -5.4714 -4.3364 -4.3363 -3.9409 -3.9408 -2.9763 -2.9763 1.2227 1.2229 1.8012 1.8028 2.4611 2.4626 2.8168 2.8172 3.0717 3.0719 4.0488 4.0494 4.9515 4.9516 5.4063 5.4072 5.9585 5.9588 7.1951 7.1961 7.9296 7.9317 8.5552 8.5553 8.9922 8.9939 Writing output data file Te3As2.save init_run : 4.87s CPU 11.86s WALL ( 1 calls) electrons : 571.21s CPU 579.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.34s CPU 1.50s WALL ( 1 calls) Called by electrons: c_bands : 571.19s CPU 579.22s WALL ( 1 calls) v_of_rho : 0.13s CPU 0.94s WALL ( 1 calls) v_h : 0.00s CPU 0.05s WALL ( 1 calls) v_xc : 0.12s CPU 0.64s WALL ( 1 calls) newd : 0.48s CPU 0.59s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.14s WALL ( 289 calls) cegterg : 489.82s CPU 493.66s WALL ( 560 calls) Called by sum_band: Called by *egterg: h_psi : 375.62s CPU 382.82s WALL ( 9948 calls) s_psi : 15.08s CPU 15.59s WALL ( 9948 calls) g_psi : 0.32s CPU 0.35s WALL ( 9099 calls) cdiaghg : 82.03s CPU 80.44s WALL ( 9388 calls) cegterg:over : 20.88s CPU 18.18s WALL ( 9099 calls) cegterg:upda : 2.40s CPU 4.60s WALL ( 9099 calls) cegterg:last : 2.80s CPU 3.47s WALL ( 1772 calls) Called by h_psi: h_psi:vloc : 344.60s CPU 350.75s WALL ( 9948 calls) h_psi:vnl : 30.93s CPU 31.68s WALL ( 9948 calls) add_vuspsi : 9.47s CPU 12.53s WALL ( 9948 calls) General routines calbec : 21.44s CPU 19.08s WALL ( 9948 calls) fft : 0.66s CPU 1.41s WALL ( 19 calls) ffts : 0.02s CPU 0.04s WALL ( 4 calls) fftw : 323.76s CPU 325.94s WALL ( 758696 calls) interpolate : 0.04s CPU 0.09s WALL ( 4 calls) davcio : 0.03s CPU 2.28s WALL ( 578 calls) Parallel routines fft_scatter : 149.73s CPU 152.11s WALL ( 758719 calls) PWSCF : 10m14.20s CPU 12m 2.85s WALL This run was terminated on: 13:46:19 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=