Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:13: 0 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./Ba2NCl.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 45 13 2002 860 137 Max 80 46 14 2005 882 138 Sum 2857 1647 481 72117 31375 4947 bravais-lattice index = 14 lattice parameter (alat) = 14.9637 a.u. unit-cell volume = 743.1423 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.963749 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.865803 celldm(5)= 0.865803 celldm(6)= 0.865803 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.865803 0.500384 0.000000 ) a(3) = ( 0.865803 0.232197 0.443248 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.730276 -1.046903 ) b(2) = ( 0.000000 1.998464 -1.046903 ) b(3) = ( 0.000000 0.000000 2.256072 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 297 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0111111 -0.0192253 -0.0116323), wk = 0.0033670 k( 3) = ( 0.0222222 -0.0384506 -0.0232645), wk = 0.0033670 k( 4) = ( 0.0333333 -0.0576759 -0.0348968), wk = 0.0033670 k( 5) = ( 0.0444444 -0.0769012 -0.0465290), wk = 0.0033670 k( 6) = ( 0.0555556 -0.0961265 -0.0581613), wk = 0.0033670 k( 7) = ( 0.0666667 -0.1153518 -0.0697935), wk = 0.0033670 k( 8) = ( 0.0777778 -0.1345771 -0.0814258), wk = 0.0033670 k( 9) = ( 0.0888889 -0.1538023 -0.0930580), wk = 0.0033670 k( 10) = ( 0.1000000 -0.1730276 -0.1046903), wk = 0.0033670 k( 11) = ( 0.1111111 -0.1922529 -0.1163225), wk = 0.0033670 k( 12) = ( 0.1222222 -0.2114782 -0.1279548), wk = 0.0033670 k( 13) = ( 0.1333333 -0.2307035 -0.1395870), wk = 0.0033670 k( 14) = ( 0.1444444 -0.2499288 -0.1512193), wk = 0.0033670 k( 15) = ( 0.1555556 -0.2691541 -0.1628516), wk = 0.0033670 k( 16) = ( 0.1666667 -0.2883794 -0.1744838), wk = 0.0033670 k( 17) = ( 0.1777778 -0.3076047 -0.1861161), wk = 0.0033670 k( 18) = ( 0.1888889 -0.3268300 -0.1977483), wk = 0.0033670 k( 19) = ( 0.2000000 -0.3460553 -0.2093806), wk = 0.0033670 k( 20) = ( 0.2111111 -0.3652806 -0.2210128), wk = 0.0033670 k( 21) = ( 0.2222222 -0.3845059 -0.2326451), wk = 0.0033670 k( 22) = ( 0.2333333 -0.4037312 -0.2442773), wk = 0.0033670 k( 23) = ( 0.2444444 -0.4229564 -0.2559096), wk = 0.0033670 k( 24) = ( 0.2555556 -0.4421818 -0.2675419), wk = 0.0033670 k( 25) = ( 0.2666667 -0.4614070 -0.2791741), wk = 0.0033670 k( 26) = ( 0.2777778 -0.4806323 -0.2908064), wk = 0.0033670 k( 27) = ( 0.2888889 -0.4998576 -0.3024386), wk = 0.0033670 k( 28) = ( 0.3000000 -0.5190829 -0.3140709), wk = 0.0033670 k( 29) = ( 0.3111111 -0.5383082 -0.3257031), wk = 0.0033670 k( 30) = ( 0.3222222 -0.5575335 -0.3373354), wk = 0.0033670 k( 31) = ( 0.3333333 -0.5767588 -0.3489676), wk = 0.0033670 k( 32) = ( 0.3444444 -0.5959841 -0.3605999), wk = 0.0033670 k( 33) = ( 0.3555556 -0.6152094 -0.3722321), wk = 0.0033670 k( 34) = ( 0.3666667 -0.6344347 -0.3838644), wk = 0.0033670 k( 35) = ( 0.3777778 -0.6536600 -0.3954967), wk = 0.0033670 k( 36) = ( 0.3888889 -0.6728853 -0.4071289), wk = 0.0033670 k( 37) = ( 0.4000000 -0.6921106 -0.4187612), wk = 0.0033670 k( 38) = ( 0.4111111 -0.7113359 -0.4303934), wk = 0.0033670 k( 39) = ( 0.4222222 -0.7305611 -0.4420257), wk = 0.0033670 k( 40) = ( 0.4333333 -0.7497864 -0.4536579), wk = 0.0033670 k( 41) = ( 0.4444444 -0.7690117 -0.4652902), wk = 0.0033670 k( 42) = ( 0.4555556 -0.7882370 -0.4769224), wk = 0.0033670 k( 43) = ( 0.4666667 -0.8074623 -0.4885547), wk = 0.0033670 k( 44) = ( 0.4777778 -0.8266876 -0.5001869), wk = 0.0033670 k( 45) = ( 0.4888889 -0.8459129 -0.5118192), wk = 0.0033670 k( 46) = ( 0.5000000 -0.8651382 -0.5234514), wk = 0.0033670 k( 47) = ( 0.5000000 -0.8651382 -0.5234514), wk = 0.0033670 k( 48) = ( 0.5000000 -0.8525243 -0.5442992), wk = 0.0033670 k( 49) = ( 0.5000000 -0.8399104 -0.5651469), wk = 0.0033670 k( 50) = ( 0.5000000 -0.8272964 -0.5859947), wk = 0.0033670 k( 51) = ( 0.5000000 -0.8146825 -0.6068425), wk = 0.0033670 k( 52) = ( 0.5000000 -0.8020686 -0.6276902), wk = 0.0033670 k( 53) = ( 0.5000000 -0.7894547 -0.6485379), wk = 0.0033670 k( 54) = ( 0.5000000 -0.7768408 -0.6693857), wk = 0.0033670 k( 55) = ( 0.5000000 -0.7642268 -0.6902334), wk = 0.0033670 k( 56) = ( 0.5000000 -0.7516129 -0.7110812), wk = 0.0033670 k( 57) = ( 0.5000000 -0.7389990 -0.7319289), wk = 0.0033670 k( 58) = ( 0.5000000 -0.7263851 -0.7527767), wk = 0.0033670 k( 59) = ( 0.5000000 -0.7137712 -0.7736244), wk = 0.0033670 k( 60) = ( 0.5000000 -0.7011572 -0.7944722), wk = 0.0033670 k( 61) = ( 0.5000000 -0.6885433 -0.8153199), wk = 0.0033670 k( 62) = ( 0.5000000 -0.6759294 -0.8361677), wk = 0.0033670 k( 63) = ( 0.5000000 -0.6633155 -0.8570154), wk = 0.0033670 k( 64) = ( 0.5000000 -0.6507016 -0.8778632), wk = 0.0033670 k( 65) = ( 0.5000000 -0.6380876 -0.8987109), wk = 0.0033670 k( 66) = ( 0.5000000 -0.6254737 -0.9195587), wk = 0.0033670 k( 67) = ( 0.5000000 -0.6128598 -0.9404064), wk = 0.0033670 k( 68) = ( 0.5000000 -0.6002459 -0.9612542), wk = 0.0033670 k( 69) = ( 0.5000000 -0.5876320 -0.9821019), wk = 0.0033670 k( 70) = ( 0.5000000 -0.5750181 -1.0029496), wk = 0.0033670 k( 71) = ( 0.5000000 -0.5624041 -1.0237974), wk = 0.0033670 k( 72) = ( 0.5000000 -0.5497902 -1.0446451), wk = 0.0033670 k( 73) = ( 0.5000000 -0.5371763 -1.0654929), wk = 0.0033670 k( 74) = ( 0.5000000 -0.5245624 -1.0863406), wk = 0.0033670 k( 75) = ( 0.5000000 -0.5119484 -1.1071884), wk = 0.0033670 k( 76) = ( 0.5000000 -0.4993345 -1.1280361), wk = 0.0033670 k( 77) = ( 0.8169575 -0.4143306 -0.9657696), wk = 0.0033670 k( 78) = ( 0.8104890 -0.4031383 -0.9444043), wk = 0.0033670 k( 79) = ( 0.8040205 -0.3919459 -0.9230389), wk = 0.0033670 k( 80) = ( 0.7975520 -0.3807536 -0.9016736), wk = 0.0033670 k( 81) = ( 0.7910835 -0.3695613 -0.8803082), wk = 0.0033670 k( 82) = ( 0.7846149 -0.3583690 -0.8589428), wk = 0.0033670 k( 83) = ( 0.7781464 -0.3471766 -0.8375775), wk = 0.0033670 k( 84) = ( 0.7716779 -0.3359843 -0.8162121), wk = 0.0033670 k( 85) = ( 0.7652094 -0.3247920 -0.7948467), wk = 0.0033670 k( 86) = ( 0.7587409 -0.3135996 -0.7734814), wk = 0.0033670 k( 87) = ( 0.7522723 -0.3024073 -0.7521160), wk = 0.0033670 k( 88) = ( 0.7458038 -0.2912150 -0.7307506), wk = 0.0033670 k( 89) = ( 0.7393353 -0.2800226 -0.7093853), wk = 0.0033670 k( 90) = ( 0.7328668 -0.2688303 -0.6880199), wk = 0.0033670 k( 91) = ( 0.7263983 -0.2576380 -0.6666546), wk = 0.0033670 k( 92) = ( 0.7199297 -0.2464456 -0.6452892), wk = 0.0033670 k( 93) = ( 0.7134612 -0.2352533 -0.6239238), wk = 0.0033670 k( 94) = ( 0.7069927 -0.2240610 -0.6025584), wk = 0.0033670 k( 95) = ( 0.7005242 -0.2128687 -0.5811931), wk = 0.0033670 k( 96) = ( 0.6940556 -0.2016763 -0.5598277), wk = 0.0033670 k( 97) = ( 0.6875871 -0.1904840 -0.5384624), wk = 0.0033670 k( 98) = ( 0.6811186 -0.1792917 -0.5170970), wk = 0.0033670 k( 99) = ( 0.6746501 -0.1680993 -0.4957316), wk = 0.0033670 k( 100) = ( 0.6681816 -0.1569070 -0.4743662), wk = 0.0033670 k( 101) = ( 0.6617130 -0.1457147 -0.4530009), wk = 0.0033670 k( 102) = ( 0.6552445 -0.1345224 -0.4316355), wk = 0.0033670 k( 103) = ( 0.6487760 -0.1233300 -0.4102702), wk = 0.0033670 k( 104) = ( 0.6423075 -0.1121377 -0.3889048), wk = 0.0033670 k( 105) = ( 0.6358390 -0.1009454 -0.3675394), wk = 0.0033670 k( 106) = ( 0.6293704 -0.0897530 -0.3461741), wk = 0.0033670 k( 107) = ( 0.6229019 -0.0785607 -0.3248087), wk = 0.0033670 k( 108) = ( 0.6164334 -0.0673684 -0.3034433), wk = 0.0033670 k( 109) = ( 0.6099649 -0.0561760 -0.2820780), wk = 0.0033670 k( 110) = ( 0.6034963 -0.0449837 -0.2607126), wk = 0.0033670 k( 111) = ( 0.5970278 -0.0337914 -0.2393472), wk = 0.0033670 k( 112) = ( 0.5905593 -0.0225991 -0.2179819), wk = 0.0033670 k( 113) = ( 0.5840908 -0.0114067 -0.1966165), wk = 0.0033670 k( 114) = ( 0.5776223 -0.0002144 -0.1752512), wk = 0.0033670 k( 115) = ( 0.5711537 0.0109779 -0.1538858), wk = 0.0033670 k( 116) = ( 0.5646852 0.0221703 -0.1325204), wk = 0.0033670 k( 117) = ( 0.5582167 0.0333626 -0.1111550), wk = 0.0033670 k( 118) = ( 0.5517482 0.0445549 -0.0897897), wk = 0.0033670 k( 119) = ( 0.5452797 0.0557472 -0.0684243), wk = 0.0033670 k( 120) = ( 0.5388111 0.0669396 -0.0470590), wk = 0.0033670 k( 121) = ( 0.5323426 0.0781319 -0.0256936), wk = 0.0033670 k( 122) = ( 0.5258741 0.0893242 -0.0043282), wk = 0.0033670 k( 123) = ( 0.5194056 0.1005166 0.0170372), wk = 0.0033670 k( 124) = ( 0.5129370 0.1117089 0.0384025), wk = 0.0033670 k( 125) = ( 0.5064685 0.1229012 0.0597679), wk = 0.0033670 k( 126) = ( 0.5000000 0.1340936 0.0811332), wk = 0.0033670 k( 127) = ( 0.5000000 0.1340936 0.0811332), wk = 0.0033670 k( 128) = ( 0.4761905 0.1277082 0.0772698), wk = 0.0033670 k( 129) = ( 0.4523810 0.1213227 0.0734063), wk = 0.0033670 k( 130) = ( 0.4285714 0.1149373 0.0695428), wk = 0.0033670 k( 131) = ( 0.4047619 0.1085519 0.0656793), wk = 0.0033670 k( 132) = ( 0.3809524 0.1021665 0.0618158), wk = 0.0033670 k( 133) = ( 0.3571429 0.0957811 0.0579523), wk = 0.0033670 k( 134) = ( 0.3333333 0.0893957 0.0540888), wk = 0.0033670 k( 135) = ( 0.3095238 0.0830103 0.0502253), wk = 0.0033670 k( 136) = ( 0.2857143 0.0766249 0.0463619), wk = 0.0033670 k( 137) = ( 0.2619048 0.0702395 0.0424984), wk = 0.0033670 k( 138) = ( 0.2380952 0.0638541 0.0386349), wk = 0.0033670 k( 139) = ( 0.2142857 0.0574687 0.0347714), wk = 0.0033670 k( 140) = ( 0.1904762 0.0510833 0.0309079), wk = 0.0033670 k( 141) = ( 0.1666667 0.0446979 0.0270444), wk = 0.0033670 k( 142) = ( 0.1428571 0.0383124 0.0231809), wk = 0.0033670 k( 143) = ( 0.1190476 0.0319270 0.0193174), wk = 0.0033670 k( 144) = ( 0.0952381 0.0255416 0.0154540), wk = 0.0033670 k( 145) = ( 0.0714286 0.0191562 0.0115905), wk = 0.0033670 k( 146) = ( 0.0476191 0.0127708 0.0077270), wk = 0.0033670 k( 147) = ( 0.0238095 0.0063854 0.0038635), wk = 0.0033670 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 150) = ( 0.0064438 -0.0111496 -0.0212837), wk = 0.0033670 k( 151) = ( 0.0128876 -0.0222991 -0.0425674), wk = 0.0033670 k( 152) = ( 0.0193314 -0.0334486 -0.0638511), wk = 0.0033670 k( 153) = ( 0.0257752 -0.0445982 -0.0851348), wk = 0.0033670 k( 154) = ( 0.0322190 -0.0557477 -0.1064185), wk = 0.0033670 k( 155) = ( 0.0386628 -0.0668973 -0.1277022), wk = 0.0033670 k( 156) = ( 0.0451066 -0.0780469 -0.1489859), wk = 0.0033670 k( 157) = ( 0.0515504 -0.0891964 -0.1702696), wk = 0.0033670 k( 158) = ( 0.0579942 -0.1003459 -0.1915533), wk = 0.0033670 k( 159) = ( 0.0644380 -0.1114955 -0.2128370), wk = 0.0033670 k( 160) = ( 0.0708818 -0.1226450 -0.2341207), wk = 0.0033670 k( 161) = ( 0.0773256 -0.1337946 -0.2554044), wk = 0.0033670 k( 162) = ( 0.0837694 -0.1449441 -0.2766881), wk = 0.0033670 k( 163) = ( 0.0902132 -0.1560937 -0.2979718), wk = 0.0033670 k( 164) = ( 0.0966570 -0.1672432 -0.3192555), wk = 0.0033670 k( 165) = ( 0.1031008 -0.1783928 -0.3405392), wk = 0.0033670 k( 166) = ( 0.1095445 -0.1895423 -0.3618229), wk = 0.0033670 k( 167) = ( 0.1159883 -0.2006919 -0.3831066), wk = 0.0033670 k( 168) = ( 0.1224321 -0.2118414 -0.4043903), wk = 0.0033670 k( 169) = ( 0.1288759 -0.2229910 -0.4256740), wk = 0.0033670 k( 170) = ( 0.1353197 -0.2341405 -0.4469577), wk = 0.0033670 k( 171) = ( 0.1417635 -0.2452901 -0.4682414), wk = 0.0033670 k( 172) = ( 0.1482073 -0.2564396 -0.4895251), wk = 0.0033670 k( 173) = ( 0.1546511 -0.2675892 -0.5108088), wk = 0.0033670 k( 174) = ( 0.1610949 -0.2787387 -0.5320925), wk = 0.0033670 k( 175) = ( 0.1675387 -0.2898883 -0.5533762), wk = 0.0033670 k( 176) = ( 0.1739825 -0.3010378 -0.5746599), wk = 0.0033670 k( 177) = ( 0.1804263 -0.3121874 -0.5959436), wk = 0.0033670 k( 178) = ( 0.1868701 -0.3233369 -0.6172273), wk = 0.0033670 k( 179) = ( 0.1933139 -0.3344865 -0.6385110), wk = 0.0033670 k( 180) = ( 0.1997577 -0.3456360 -0.6597947), wk = 0.0033670 k( 181) = ( 0.2062015 -0.3567856 -0.6810784), wk = 0.0033670 k( 182) = ( 0.2126453 -0.3679351 -0.7023621), wk = 0.0033670 k( 183) = ( 0.2190891 -0.3790847 -0.7236458), wk = 0.0033670 k( 184) = ( 0.2255329 -0.3902342 -0.7449295), wk = 0.0033670 k( 185) = ( 0.2319767 -0.4013838 -0.7662132), wk = 0.0033670 k( 186) = ( 0.2384205 -0.4125333 -0.7874969), wk = 0.0033670 k( 187) = ( 0.2448643 -0.4236829 -0.8087806), wk = 0.0033670 k( 188) = ( 0.2513081 -0.4348324 -0.8300643), wk = 0.0033670 k( 189) = ( 0.2577519 -0.4459820 -0.8513480), wk = 0.0033670 k( 190) = ( 0.2641957 -0.4571315 -0.8726317), wk = 0.0033670 k( 191) = ( 0.2706395 -0.4682811 -0.8939154), wk = 0.0033670 k( 192) = ( 0.2770833 -0.4794306 -0.9151991), wk = 0.0033670 k( 193) = ( 0.2835271 -0.4905802 -0.9364828), wk = 0.0033670 k( 194) = ( 0.2899709 -0.5017297 -0.9577665), wk = 0.0033670 k( 195) = ( 0.2964147 -0.5128793 -0.9790502), wk = 0.0033670 k( 196) = ( 0.3028585 -0.5240288 -1.0003339), wk = 0.0033670 k( 197) = ( 0.3093022 -0.5351784 -1.0216176), wk = 0.0033670 k( 198) = ( 0.3157460 -0.5463279 -1.0429013), wk = 0.0033670 k( 199) = ( 0.3221898 -0.5574775 -1.0641850), wk = 0.0033670 k( 200) = ( 0.3286336 -0.5686270 -1.0854687), wk = 0.0033670 k( 201) = ( 0.3350774 -0.5797766 -1.1067524), wk = 0.0033670 k( 202) = ( 0.3415212 -0.5909261 -1.1280361), wk = 0.0033670 k( 203) = ( 0.6584788 -0.4568326 -1.0469029), wk = 0.0033670 k( 204) = ( 0.6521396 -0.4331955 -1.0469029), wk = 0.0033670 k( 205) = ( 0.6458005 -0.4095585 -1.0469029), wk = 0.0033670 k( 206) = ( 0.6394613 -0.3859214 -1.0469029), wk = 0.0033670 k( 207) = ( 0.6331222 -0.3622844 -1.0469029), wk = 0.0033670 k( 208) = ( 0.6267830 -0.3386473 -1.0469029), wk = 0.0033670 k( 209) = ( 0.6204439 -0.3150103 -1.0469029), wk = 0.0033670 k( 210) = ( 0.6141047 -0.2913733 -1.0469029), wk = 0.0033670 k( 211) = ( 0.6077656 -0.2677362 -1.0469029), wk = 0.0033670 k( 212) = ( 0.6014264 -0.2440991 -1.0469029), wk = 0.0033670 k( 213) = ( 0.5950873 -0.2204621 -1.0469029), wk = 0.0033670 k( 214) = ( 0.5887481 -0.1968251 -1.0469029), wk = 0.0033670 k( 215) = ( 0.5824090 -0.1731880 -1.0469029), wk = 0.0033670 k( 216) = ( 0.5760698 -0.1495510 -1.0469029), wk = 0.0033670 k( 217) = ( 0.5697307 -0.1259139 -1.0469029), wk = 0.0033670 k( 218) = ( 0.5633915 -0.1022769 -1.0469029), wk = 0.0033670 k( 219) = ( 0.5570524 -0.0786399 -1.0469029), wk = 0.0033670 k( 220) = ( 0.5507132 -0.0550028 -1.0469029), wk = 0.0033670 k( 221) = ( 0.5443741 -0.0313658 -1.0469029), wk = 0.0033670 k( 222) = ( 0.5380349 -0.0077287 -1.0469029), wk = 0.0033670 k( 223) = ( 0.5316958 0.0159083 -1.0469029), wk = 0.0033670 k( 224) = ( 0.5253566 0.0395454 -1.0469029), wk = 0.0033670 k( 225) = ( 0.5190174 0.0631824 -1.0469029), wk = 0.0033670 k( 226) = ( 0.5126783 0.0868195 -1.0469029), wk = 0.0033670 k( 227) = ( 0.5063391 0.1104565 -1.0469029), wk = 0.0033670 k( 228) = ( 0.5000000 0.1340936 -1.0469029), wk = 0.0033670 k( 229) = ( 0.5000000 0.1340936 -1.0469029), wk = 0.0033670 k( 230) = ( 0.5198099 0.1394063 -1.0367612), wk = 0.0033670 k( 231) = ( 0.5396197 0.1447190 -1.0266196), wk = 0.0033670 k( 232) = ( 0.5594295 0.1500318 -1.0164779), wk = 0.0033670 k( 233) = ( 0.5792394 0.1553445 -1.0063363), wk = 0.0033670 k( 234) = ( 0.5990492 0.1606573 -0.9961946), wk = 0.0033670 k( 235) = ( 0.6188591 0.1659700 -0.9860530), wk = 0.0033670 k( 236) = ( 0.6386689 0.1712828 -0.9759113), wk = 0.0033670 k( 237) = ( 0.6584788 0.1765955 -0.9657696), wk = 0.0033670 k( 238) = ( 0.6584788 0.1765955 -0.9657696), wk = 0.0033670 k( 239) = ( 0.6547932 0.1756071 -0.9414231), wk = 0.0033670 k( 240) = ( 0.6511077 0.1746187 -0.9170765), wk = 0.0033670 k( 241) = ( 0.6474221 0.1736303 -0.8927299), wk = 0.0033670 k( 242) = ( 0.6437366 0.1726419 -0.8683833), wk = 0.0033670 k( 243) = ( 0.6400510 0.1716534 -0.8440368), wk = 0.0033670 k( 244) = ( 0.6363654 0.1706650 -0.8196902), wk = 0.0033670 k( 245) = ( 0.6326799 0.1696766 -0.7953436), wk = 0.0033670 k( 246) = ( 0.6289944 0.1686882 -0.7709970), wk = 0.0033670 k( 247) = ( 0.6253088 0.1676998 -0.7466504), wk = 0.0033670 k( 248) = ( 0.6216232 0.1667113 -0.7223039), wk = 0.0033670 k( 249) = ( 0.6179377 0.1657229 -0.6979573), wk = 0.0033670 k( 250) = ( 0.6142521 0.1647345 -0.6736107), wk = 0.0033670 k( 251) = ( 0.6105666 0.1637461 -0.6492641), wk = 0.0033670 k( 252) = ( 0.6068810 0.1627577 -0.6249175), wk = 0.0033670 k( 253) = ( 0.6031955 0.1617693 -0.6005710), wk = 0.0033670 k( 254) = ( 0.5995099 0.1607808 -0.5762244), wk = 0.0033670 k( 255) = ( 0.5958244 0.1597924 -0.5518778), wk = 0.0033670 k( 256) = ( 0.5921388 0.1588040 -0.5275312), wk = 0.0033670 k( 257) = ( 0.5884533 0.1578156 -0.5031847), wk = 0.0033670 k( 258) = ( 0.5847677 0.1568272 -0.4788381), wk = 0.0033670 k( 259) = ( 0.5810822 0.1558387 -0.4544915), wk = 0.0033670 k( 260) = ( 0.5773966 0.1548503 -0.4301449), wk = 0.0033670 k( 261) = ( 0.5737111 0.1538619 -0.4057983), wk = 0.0033670 k( 262) = ( 0.5700255 0.1528735 -0.3814518), wk = 0.0033670 k( 263) = ( 0.5663400 0.1518851 -0.3571052), wk = 0.0033670 k( 264) = ( 0.5626544 0.1508967 -0.3327586), wk = 0.0033670 k( 265) = ( 0.5589688 0.1499082 -0.3084120), wk = 0.0033670 k( 266) = ( 0.5552833 0.1489198 -0.2840654), wk = 0.0033670 k( 267) = ( 0.5515977 0.1479314 -0.2597189), wk = 0.0033670 k( 268) = ( 0.5479122 0.1469430 -0.2353723), wk = 0.0033670 k( 269) = ( 0.5442266 0.1459546 -0.2110257), wk = 0.0033670 k( 270) = ( 0.5405411 0.1449662 -0.1866791), wk = 0.0033670 k( 271) = ( 0.5368555 0.1439777 -0.1623326), wk = 0.0033670 k( 272) = ( 0.5331700 0.1429893 -0.1379860), wk = 0.0033670 k( 273) = ( 0.5294844 0.1420009 -0.1136394), wk = 0.0033670 k( 274) = ( 0.5257989 0.1410125 -0.0892928), wk = 0.0033670 k( 275) = ( 0.5221133 0.1400241 -0.0649462), wk = 0.0033670 k( 276) = ( 0.5184278 0.1390356 -0.0405996), wk = 0.0033670 k( 277) = ( 0.5147422 0.1380472 -0.0162531), wk = 0.0033670 k( 278) = ( 0.5110567 0.1370588 0.0080935), wk = 0.0033670 k( 279) = ( 0.5073711 0.1360704 0.0324401), wk = 0.0033670 k( 280) = ( 0.5036856 0.1350820 0.0567867), wk = 0.0033670 k( 281) = ( 0.5000000 0.1340936 0.0811332), wk = 0.0033670 k( 282) = ( 0.5000000 -0.8651382 -0.5234514), wk = 0.0033670 k( 283) = ( 0.5211305 -0.8561986 -0.5180426), wk = 0.0033670 k( 284) = ( 0.5422610 -0.8472591 -0.5126337), wk = 0.0033670 k( 285) = ( 0.5633915 -0.8383195 -0.5072248), wk = 0.0033670 k( 286) = ( 0.5845220 -0.8293799 -0.5018159), wk = 0.0033670 k( 287) = ( 0.6056525 -0.8204403 -0.4964070), wk = 0.0033670 k( 288) = ( 0.6267830 -0.8115008 -0.4909982), wk = 0.0033670 k( 289) = ( 0.6479135 -0.8025612 -0.4855893), wk = 0.0033670 k( 290) = ( 0.6690440 -0.7936216 -0.4801804), wk = 0.0033670 k( 291) = ( 0.6901745 -0.7846821 -0.4747715), wk = 0.0033670 k( 292) = ( 0.7113050 -0.7757425 -0.4693626), wk = 0.0033670 k( 293) = ( 0.7324355 -0.7668029 -0.4639537), wk = 0.0033670 k( 294) = ( 0.7535660 -0.7578634 -0.4585449), wk = 0.0033670 k( 295) = ( 0.7746965 -0.7489238 -0.4531360), wk = 0.0033670 k( 296) = ( 0.7958270 -0.7399842 -0.4477271), wk = 0.0033670 k( 297) = ( 0.8169575 -0.7310446 -0.4423182), wk = 0.0033670 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 4) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 6) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 7) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 8) = ( 0.0777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 9) = ( 0.0888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 10) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 12) = ( 0.1222222 0.0000000 -0.0000000), wk = 0.0033670 k( 13) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 14) = ( 0.1444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 15) = ( 0.1555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 16) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 17) = ( 0.1777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 18) = ( 0.1888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 19) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 20) = ( 0.2111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 23) = ( 0.2444444 0.0000000 -0.0000000), wk = 0.0033670 k( 24) = ( 0.2555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 25) = ( 0.2666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 26) = ( 0.2777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 28) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 29) = ( 0.3111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 30) = ( 0.3222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 31) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0033670 k( 32) = ( 0.3444444 0.0000000 -0.0000000), wk = 0.0033670 k( 33) = ( 0.3555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 34) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 35) = ( 0.3777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 36) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 37) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 38) = ( 0.4111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 39) = ( 0.4222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 40) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 42) = ( 0.4555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 44) = ( 0.4777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 46) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 47) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 48) = ( 0.5000000 0.0063118 -0.0063118), wk = 0.0033670 k( 49) = ( 0.5000000 0.0126236 -0.0126236), wk = 0.0033670 k( 50) = ( 0.5000000 0.0189354 -0.0189354), wk = 0.0033670 k( 51) = ( 0.5000000 0.0252472 -0.0252472), wk = 0.0033670 k( 52) = ( 0.5000000 0.0315590 -0.0315590), wk = 0.0033670 k( 53) = ( 0.5000000 0.0378708 -0.0378709), wk = 0.0033670 k( 54) = ( 0.5000000 0.0441827 -0.0441827), wk = 0.0033670 k( 55) = ( 0.5000000 0.0504945 -0.0504945), wk = 0.0033670 k( 56) = ( 0.5000000 0.0568063 -0.0568063), wk = 0.0033670 k( 57) = ( 0.5000000 0.0631181 -0.0631181), wk = 0.0033670 k( 58) = ( 0.5000000 0.0694299 -0.0694299), wk = 0.0033670 k( 59) = ( 0.5000000 0.0757417 -0.0757417), wk = 0.0033670 k( 60) = ( 0.5000000 0.0820535 -0.0820535), wk = 0.0033670 k( 61) = ( 0.5000000 0.0883653 -0.0883653), wk = 0.0033670 k( 62) = ( 0.5000000 0.0946771 -0.0946771), wk = 0.0033670 k( 63) = ( 0.5000000 0.1009889 -0.1009889), wk = 0.0033670 k( 64) = ( 0.5000000 0.1073007 -0.1073008), wk = 0.0033670 k( 65) = ( 0.5000000 0.1136126 -0.1136126), wk = 0.0033670 k( 66) = ( 0.5000000 0.1199244 -0.1199244), wk = 0.0033670 k( 67) = ( 0.5000000 0.1262362 -0.1262362), wk = 0.0033670 k( 68) = ( 0.5000000 0.1325480 -0.1325480), wk = 0.0033670 k( 69) = ( 0.5000000 0.1388598 -0.1388598), wk = 0.0033670 k( 70) = ( 0.5000000 0.1451716 -0.1451716), wk = 0.0033670 k( 71) = ( 0.5000000 0.1514834 -0.1514834), wk = 0.0033670 k( 72) = ( 0.5000000 0.1577952 -0.1577952), wk = 0.0033670 k( 73) = ( 0.5000000 0.1641070 -0.1641070), wk = 0.0033670 k( 74) = ( 0.5000000 0.1704188 -0.1704188), wk = 0.0033670 k( 75) = ( 0.5000000 0.1767306 -0.1767307), wk = 0.0033670 k( 76) = ( 0.5000000 0.1830425 -0.1830425), wk = 0.0033670 k( 77) = ( 0.8169575 0.5000000 0.1830425), wk = 0.0033670 k( 78) = ( 0.8104890 0.5000000 0.1895110), wk = 0.0033670 k( 79) = ( 0.8040205 0.5000000 0.1959795), wk = 0.0033670 k( 80) = ( 0.7975520 0.5000000 0.2024480), wk = 0.0033670 k( 81) = ( 0.7910835 0.5000000 0.2089165), wk = 0.0033670 k( 82) = ( 0.7846149 0.5000000 0.2153851), wk = 0.0033670 k( 83) = ( 0.7781464 0.5000000 0.2218536), wk = 0.0033670 k( 84) = ( 0.7716779 0.5000000 0.2283221), wk = 0.0033670 k( 85) = ( 0.7652094 0.5000000 0.2347906), wk = 0.0033670 k( 86) = ( 0.7587409 0.5000000 0.2412591), wk = 0.0033670 k( 87) = ( 0.7522723 0.5000000 0.2477277), wk = 0.0033670 k( 88) = ( 0.7458038 0.5000000 0.2541962), wk = 0.0033670 k( 89) = ( 0.7393353 0.5000000 0.2606647), wk = 0.0033670 k( 90) = ( 0.7328668 0.5000000 0.2671332), wk = 0.0033670 k( 91) = ( 0.7263983 0.5000000 0.2736017), wk = 0.0033670 k( 92) = ( 0.7199297 0.5000000 0.2800703), wk = 0.0033670 k( 93) = ( 0.7134612 0.5000000 0.2865388), wk = 0.0033670 k( 94) = ( 0.7069927 0.5000000 0.2930073), wk = 0.0033670 k( 95) = ( 0.7005242 0.5000000 0.2994758), wk = 0.0033670 k( 96) = ( 0.6940556 0.5000000 0.3059444), wk = 0.0033670 k( 97) = ( 0.6875871 0.5000000 0.3124129), wk = 0.0033670 k( 98) = ( 0.6811186 0.5000000 0.3188814), wk = 0.0033670 k( 99) = ( 0.6746501 0.5000000 0.3253499), wk = 0.0033670 k( 100) = ( 0.6681816 0.5000000 0.3318184), wk = 0.0033670 k( 101) = ( 0.6617130 0.5000000 0.3382870), wk = 0.0033670 k( 102) = ( 0.6552445 0.5000000 0.3447555), wk = 0.0033670 k( 103) = ( 0.6487760 0.5000000 0.3512240), wk = 0.0033670 k( 104) = ( 0.6423075 0.5000000 0.3576925), wk = 0.0033670 k( 105) = ( 0.6358390 0.5000000 0.3641610), wk = 0.0033670 k( 106) = ( 0.6293704 0.5000000 0.3706296), wk = 0.0033670 k( 107) = ( 0.6229019 0.5000000 0.3770981), wk = 0.0033670 k( 108) = ( 0.6164334 0.5000000 0.3835666), wk = 0.0033670 k( 109) = ( 0.6099649 0.5000000 0.3900351), wk = 0.0033670 k( 110) = ( 0.6034963 0.5000000 0.3965037), wk = 0.0033670 k( 111) = ( 0.5970278 0.5000000 0.4029722), wk = 0.0033670 k( 112) = ( 0.5905593 0.5000000 0.4094407), wk = 0.0033670 k( 113) = ( 0.5840908 0.5000000 0.4159092), wk = 0.0033670 k( 114) = ( 0.5776223 0.5000000 0.4223777), wk = 0.0033670 k( 115) = ( 0.5711537 0.5000000 0.4288463), wk = 0.0033670 k( 116) = ( 0.5646852 0.5000000 0.4353148), wk = 0.0033670 k( 117) = ( 0.5582167 0.5000000 0.4417833), wk = 0.0033670 k( 118) = ( 0.5517482 0.5000000 0.4482518), wk = 0.0033670 k( 119) = ( 0.5452797 0.5000000 0.4547204), wk = 0.0033670 k( 120) = ( 0.5388111 0.5000000 0.4611889), wk = 0.0033670 k( 121) = ( 0.5323426 0.5000000 0.4676574), wk = 0.0033670 k( 122) = ( 0.5258741 0.5000000 0.4741259), wk = 0.0033670 k( 123) = ( 0.5194056 0.5000000 0.4805944), wk = 0.0033670 k( 124) = ( 0.5129370 0.5000000 0.4870630), wk = 0.0033670 k( 125) = ( 0.5064685 0.5000000 0.4935315), wk = 0.0033670 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 127) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 128) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0033670 k( 129) = ( 0.4523810 0.4523809 0.4523810), wk = 0.0033670 k( 130) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0033670 k( 131) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0033670 k( 132) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0033670 k( 133) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0033670 k( 134) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 135) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0033670 k( 136) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0033670 k( 137) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0033670 k( 138) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0033670 k( 139) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0033670 k( 140) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0033670 k( 141) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 142) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0033670 k( 143) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0033670 k( 144) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0033670 k( 145) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0033670 k( 146) = ( 0.0476191 0.0476190 0.0476191), wk = 0.0033670 k( 147) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0033670 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 150) = ( 0.0064438 -0.0000000 -0.0064438), wk = 0.0033670 k( 151) = ( 0.0128876 -0.0000000 -0.0128876), wk = 0.0033670 k( 152) = ( 0.0193314 -0.0000000 -0.0193314), wk = 0.0033670 k( 153) = ( 0.0257752 -0.0000000 -0.0257752), wk = 0.0033670 k( 154) = ( 0.0322190 -0.0000000 -0.0322190), wk = 0.0033670 k( 155) = ( 0.0386628 -0.0000000 -0.0386628), wk = 0.0033670 k( 156) = ( 0.0451066 -0.0000000 -0.0451066), wk = 0.0033670 k( 157) = ( 0.0515504 -0.0000000 -0.0515504), wk = 0.0033670 k( 158) = ( 0.0579942 -0.0000000 -0.0579942), wk = 0.0033670 k( 159) = ( 0.0644380 -0.0000000 -0.0644380), wk = 0.0033670 k( 160) = ( 0.0708818 -0.0000000 -0.0708818), wk = 0.0033670 k( 161) = ( 0.0773256 -0.0000000 -0.0773256), wk = 0.0033670 k( 162) = ( 0.0837694 -0.0000000 -0.0837694), wk = 0.0033670 k( 163) = ( 0.0902132 -0.0000000 -0.0902132), wk = 0.0033670 k( 164) = ( 0.0966570 -0.0000000 -0.0966570), wk = 0.0033670 k( 165) = ( 0.1031008 -0.0000000 -0.1031008), wk = 0.0033670 k( 166) = ( 0.1095445 -0.0000000 -0.1095445), wk = 0.0033670 k( 167) = ( 0.1159883 -0.0000000 -0.1159883), wk = 0.0033670 k( 168) = ( 0.1224321 -0.0000000 -0.1224321), wk = 0.0033670 k( 169) = ( 0.1288759 -0.0000000 -0.1288759), wk = 0.0033670 k( 170) = ( 0.1353197 -0.0000000 -0.1353197), wk = 0.0033670 k( 171) = ( 0.1417635 -0.0000000 -0.1417635), wk = 0.0033670 k( 172) = ( 0.1482073 -0.0000000 -0.1482073), wk = 0.0033670 k( 173) = ( 0.1546511 -0.0000000 -0.1546511), wk = 0.0033670 k( 174) = ( 0.1610949 -0.0000000 -0.1610949), wk = 0.0033670 k( 175) = ( 0.1675387 -0.0000000 -0.1675387), wk = 0.0033670 k( 176) = ( 0.1739825 -0.0000000 -0.1739825), wk = 0.0033670 k( 177) = ( 0.1804263 -0.0000000 -0.1804263), wk = 0.0033670 k( 178) = ( 0.1868701 -0.0000000 -0.1868701), wk = 0.0033670 k( 179) = ( 0.1933139 -0.0000000 -0.1933139), wk = 0.0033670 k( 180) = ( 0.1997577 -0.0000000 -0.1997577), wk = 0.0033670 k( 181) = ( 0.2062015 -0.0000000 -0.2062015), wk = 0.0033670 k( 182) = ( 0.2126453 -0.0000000 -0.2126453), wk = 0.0033670 k( 183) = ( 0.2190891 -0.0000000 -0.2190891), wk = 0.0033670 k( 184) = ( 0.2255329 -0.0000000 -0.2255329), wk = 0.0033670 k( 185) = ( 0.2319767 -0.0000000 -0.2319767), wk = 0.0033670 k( 186) = ( 0.2384205 -0.0000000 -0.2384205), wk = 0.0033670 k( 187) = ( 0.2448643 -0.0000000 -0.2448643), wk = 0.0033670 k( 188) = ( 0.2513081 -0.0000000 -0.2513081), wk = 0.0033670 k( 189) = ( 0.2577519 -0.0000000 -0.2577519), wk = 0.0033670 k( 190) = ( 0.2641957 -0.0000000 -0.2641957), wk = 0.0033670 k( 191) = ( 0.2706395 -0.0000000 -0.2706395), wk = 0.0033670 k( 192) = ( 0.2770833 -0.0000000 -0.2770833), wk = 0.0033670 k( 193) = ( 0.2835271 -0.0000000 -0.2835271), wk = 0.0033670 k( 194) = ( 0.2899709 -0.0000000 -0.2899709), wk = 0.0033670 k( 195) = ( 0.2964147 0.0000000 -0.2964147), wk = 0.0033670 k( 196) = ( 0.3028585 -0.0000000 -0.3028585), wk = 0.0033670 k( 197) = ( 0.3093022 -0.0000000 -0.3093022), wk = 0.0033670 k( 198) = ( 0.3157460 -0.0000000 -0.3157460), wk = 0.0033670 k( 199) = ( 0.3221898 -0.0000000 -0.3221898), wk = 0.0033670 k( 200) = ( 0.3286336 0.0000000 -0.3286336), wk = 0.0033670 k( 201) = ( 0.3350774 -0.0000000 -0.3350774), wk = 0.0033670 k( 202) = ( 0.3415212 0.0000000 -0.3415212), wk = 0.0033670 k( 203) = ( 0.6584788 0.3415212 -0.0000000), wk = 0.0033670 k( 204) = ( 0.6521396 0.3478604 -0.0000000), wk = 0.0033670 k( 205) = ( 0.6458005 0.3541995 -0.0000000), wk = 0.0033670 k( 206) = ( 0.6394613 0.3605387 -0.0000000), wk = 0.0033670 k( 207) = ( 0.6331222 0.3668778 -0.0000000), wk = 0.0033670 k( 208) = ( 0.6267830 0.3732170 -0.0000000), wk = 0.0033670 k( 209) = ( 0.6204439 0.3795561 -0.0000000), wk = 0.0033670 k( 210) = ( 0.6141047 0.3858953 -0.0000000), wk = 0.0033670 k( 211) = ( 0.6077656 0.3922344 -0.0000000), wk = 0.0033670 k( 212) = ( 0.6014264 0.3985736 -0.0000000), wk = 0.0033670 k( 213) = ( 0.5950873 0.4049127 -0.0000000), wk = 0.0033670 k( 214) = ( 0.5887481 0.4112519 -0.0000000), wk = 0.0033670 k( 215) = ( 0.5824090 0.4175910 -0.0000000), wk = 0.0033670 k( 216) = ( 0.5760698 0.4239302 -0.0000000), wk = 0.0033670 k( 217) = ( 0.5697307 0.4302693 -0.0000000), wk = 0.0033670 k( 218) = ( 0.5633915 0.4366085 -0.0000000), wk = 0.0033670 k( 219) = ( 0.5570524 0.4429476 -0.0000000), wk = 0.0033670 k( 220) = ( 0.5507132 0.4492868 -0.0000000), wk = 0.0033670 k( 221) = ( 0.5443741 0.4556259 -0.0000000), wk = 0.0033670 k( 222) = ( 0.5380349 0.4619651 -0.0000000), wk = 0.0033670 k( 223) = ( 0.5316958 0.4683042 -0.0000000), wk = 0.0033670 k( 224) = ( 0.5253566 0.4746434 -0.0000000), wk = 0.0033670 k( 225) = ( 0.5190174 0.4809826 -0.0000000), wk = 0.0033670 k( 226) = ( 0.5126783 0.4873217 -0.0000000), wk = 0.0033670 k( 227) = ( 0.5063391 0.4936608 -0.0000000), wk = 0.0033670 k( 228) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 229) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 230) = ( 0.5198099 0.5198098 0.0228803), wk = 0.0033670 k( 231) = ( 0.5396197 0.5396197 0.0457606), wk = 0.0033670 k( 232) = ( 0.5594295 0.5594295 0.0686409), wk = 0.0033670 k( 233) = ( 0.5792394 0.5792394 0.0915212), wk = 0.0033670 k( 234) = ( 0.5990492 0.5990492 0.1144015), wk = 0.0033670 k( 235) = ( 0.6188591 0.6188591 0.1372818), wk = 0.0033670 k( 236) = ( 0.6386689 0.6386689 0.1601622), wk = 0.0033670 k( 237) = ( 0.6584788 0.6584788 0.1830425), wk = 0.0033670 k( 238) = ( 0.6584788 0.6584788 0.1830425), wk = 0.0033670 k( 239) = ( 0.6547932 0.6547932 0.1904136), wk = 0.0033670 k( 240) = ( 0.6511077 0.6511077 0.1977847), wk = 0.0033670 k( 241) = ( 0.6474221 0.6474221 0.2051558), wk = 0.0033670 k( 242) = ( 0.6437366 0.6437366 0.2125269), wk = 0.0033670 k( 243) = ( 0.6400510 0.6400510 0.2198980), wk = 0.0033670 k( 244) = ( 0.6363654 0.6363654 0.2272691), wk = 0.0033670 k( 245) = ( 0.6326799 0.6326799 0.2346402), wk = 0.0033670 k( 246) = ( 0.6289944 0.6289944 0.2420113), wk = 0.0033670 k( 247) = ( 0.6253088 0.6253088 0.2493824), wk = 0.0033670 k( 248) = ( 0.6216232 0.6216232 0.2567535), wk = 0.0033670 k( 249) = ( 0.6179377 0.6179377 0.2641246), wk = 0.0033670 k( 250) = ( 0.6142521 0.6142521 0.2714957), wk = 0.0033670 k( 251) = ( 0.6105666 0.6105666 0.2788668), wk = 0.0033670 k( 252) = ( 0.6068810 0.6068810 0.2862379), wk = 0.0033670 k( 253) = ( 0.6031955 0.6031955 0.2936090), wk = 0.0033670 k( 254) = ( 0.5995099 0.5995099 0.3009802), wk = 0.0033670 k( 255) = ( 0.5958244 0.5958244 0.3083512), wk = 0.0033670 k( 256) = ( 0.5921388 0.5921388 0.3157224), wk = 0.0033670 k( 257) = ( 0.5884533 0.5884533 0.3230935), wk = 0.0033670 k( 258) = ( 0.5847677 0.5847677 0.3304646), wk = 0.0033670 k( 259) = ( 0.5810822 0.5810822 0.3378357), wk = 0.0033670 k( 260) = ( 0.5773966 0.5773966 0.3452068), wk = 0.0033670 k( 261) = ( 0.5737111 0.5737111 0.3525779), wk = 0.0033670 k( 262) = ( 0.5700255 0.5700255 0.3599490), wk = 0.0033670 k( 263) = ( 0.5663400 0.5663399 0.3673201), wk = 0.0033670 k( 264) = ( 0.5626544 0.5626544 0.3746912), wk = 0.0033670 k( 265) = ( 0.5589688 0.5589688 0.3820623), wk = 0.0033670 k( 266) = ( 0.5552833 0.5552833 0.3894334), wk = 0.0033670 k( 267) = ( 0.5515977 0.5515977 0.3968045), wk = 0.0033670 k( 268) = ( 0.5479122 0.5479122 0.4041756), wk = 0.0033670 k( 269) = ( 0.5442266 0.5442266 0.4115467), wk = 0.0033670 k( 270) = ( 0.5405411 0.5405411 0.4189178), wk = 0.0033670 k( 271) = ( 0.5368555 0.5368555 0.4262889), wk = 0.0033670 k( 272) = ( 0.5331700 0.5331700 0.4336601), wk = 0.0033670 k( 273) = ( 0.5294844 0.5294844 0.4410311), wk = 0.0033670 k( 274) = ( 0.5257989 0.5257989 0.4484023), wk = 0.0033670 k( 275) = ( 0.5221133 0.5221133 0.4557734), wk = 0.0033670 k( 276) = ( 0.5184278 0.5184278 0.4631445), wk = 0.0033670 k( 277) = ( 0.5147422 0.5147422 0.4705156), wk = 0.0033670 k( 278) = ( 0.5110567 0.5110567 0.4778867), wk = 0.0033670 k( 279) = ( 0.5073711 0.5073711 0.4852578), wk = 0.0033670 k( 280) = ( 0.5036856 0.5036855 0.4926289), wk = 0.0033670 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 282) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 283) = ( 0.5211305 0.0227681 0.0227681), wk = 0.0033670 k( 284) = ( 0.5422610 0.0455362 0.0455362), wk = 0.0033670 k( 285) = ( 0.5633915 0.0683042 0.0683042), wk = 0.0033670 k( 286) = ( 0.5845220 0.0910723 0.0910723), wk = 0.0033670 k( 287) = ( 0.6056525 0.1138404 0.1138404), wk = 0.0033670 k( 288) = ( 0.6267830 0.1366085 0.1366085), wk = 0.0033670 k( 289) = ( 0.6479135 0.1593766 0.1593766), wk = 0.0033670 k( 290) = ( 0.6690440 0.1821447 0.1821447), wk = 0.0033670 k( 291) = ( 0.6901745 0.2049127 0.2049127), wk = 0.0033670 k( 292) = ( 0.7113050 0.2276808 0.2276808), wk = 0.0033670 k( 293) = ( 0.7324355 0.2504489 0.2504489), wk = 0.0033670 k( 294) = ( 0.7535660 0.2732170 0.2732170), wk = 0.0033670 k( 295) = ( 0.7746965 0.2959851 0.2959851), wk = 0.0033670 k( 296) = ( 0.7958270 0.3187531 0.3187531), wk = 0.0033670 k( 297) = ( 0.8169575 0.3415212 0.3415212), wk = 0.0033670 Dense grid: 72117 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 31375 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 222, 40) NL pseudopotentials 0.20 Mb ( 111, 118) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2003) G-vector shells 0.01 Mb ( 1606) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 222, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 118, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Ba2NCl.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.5 secs Computing kpt #: 5 total cpu time spent up to now is 6.2 secs Computing kpt #: 6 total cpu time spent up to now is 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.4 secs Computing kpt #: 8 total cpu time spent up to now is 8.1 secs Computing kpt #: 9 total cpu time spent up to now is 8.7 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 9.9 secs Computing kpt #: 12 total cpu time spent up to now is 10.5 secs Computing kpt #: 13 total cpu time spent up to now is 11.2 secs Computing kpt #: 14 total cpu time spent up to now is 11.9 secs Computing kpt #: 15 total cpu time spent up to now is 12.5 secs Computing kpt #: 16 total cpu time spent up to now is 13.2 secs Computing kpt #: 17 total cpu time spent up to now is 13.9 secs Computing kpt #: 18 total cpu time spent up to now is 14.5 secs Computing kpt #: 19 total cpu time spent up to now is 15.2 secs Computing kpt #: 20 total cpu time spent up to now is 15.9 secs Computing kpt #: 21 total cpu time spent up to now is 16.5 secs Computing kpt #: 22 total cpu time spent up to now is 17.1 secs Computing kpt #: 23 total cpu time spent up to now is 17.7 secs Computing kpt #: 24 total cpu time spent up to now is 18.3 secs Computing kpt #: 25 total cpu time spent up to now is 18.8 secs Computing kpt #: 26 total cpu time spent up to now is 19.4 secs Computing kpt #: 27 total cpu time spent up to now is 20.0 secs Computing kpt #: 28 total cpu time spent up to now is 20.6 secs Computing kpt #: 29 total cpu time spent up to now is 21.2 secs Computing kpt #: 30 total cpu time spent up to now is 21.7 secs Computing kpt #: 31 total cpu time spent up to now is 22.3 secs Computing kpt #: 32 total cpu time spent up to now is 22.9 secs Computing kpt #: 33 total cpu time spent up to now is 23.5 secs Computing kpt #: 34 total cpu time spent up to now is 24.1 secs Computing kpt #: 35 total cpu time spent up to now is 24.6 secs Computing kpt #: 36 total cpu time spent up to now is 25.2 secs Computing kpt #: 37 total cpu time spent up to now is 25.8 secs Computing kpt #: 38 total cpu time spent up to now is 26.3 secs Computing kpt #: 39 total cpu time spent up to now is 26.9 secs Computing kpt #: 40 total cpu time spent up to now is 27.4 secs Computing kpt #: 41 total cpu time spent up to now is 28.0 secs Computing kpt #: 42 total cpu time spent up to now is 28.5 secs Computing kpt #: 43 total cpu time spent up to now is 29.1 secs Computing kpt #: 44 total cpu time spent up to now is 29.7 secs Computing kpt #: 45 total cpu time spent up to now is 30.3 secs Computing kpt #: 46 total cpu time spent up to now is 30.9 secs Computing kpt #: 47 total cpu time spent up to now is 31.6 secs Computing kpt #: 48 total cpu time spent up to now is 32.1 secs Computing kpt #: 49 total cpu time spent up to now is 32.7 secs Computing kpt #: 50 total cpu time spent up to now is 33.3 secs Computing kpt #: 51 total cpu time spent up to now is 33.9 secs Computing kpt #: 52 total cpu time spent up to now is 34.6 secs Computing kpt #: 53 total cpu time spent up to now is 35.2 secs Computing kpt #: 54 total cpu time spent up to now is 35.7 secs Computing kpt #: 55 total cpu time spent up to now is 36.3 secs Computing kpt #: 56 total cpu time spent up to now is 36.8 secs Computing kpt #: 57 total cpu time spent up to now is 37.3 secs Computing kpt #: 58 total cpu time spent up to now is 37.9 secs Computing kpt #: 59 total cpu time spent up to now is 38.4 secs Computing kpt #: 60 total cpu time spent up to now is 38.9 secs Computing kpt #: 61 total cpu time spent up to now is 39.5 secs Computing kpt #: 62 total cpu time spent up to now is 40.0 secs Computing kpt #: 63 total cpu time spent up to now is 40.5 secs Computing kpt #: 64 total cpu time spent up to now is 41.1 secs Computing kpt #: 65 total cpu time spent up to now is 41.6 secs Computing kpt #: 66 total cpu time spent up to now is 42.1 secs Computing kpt #: 67 total cpu time spent up to now is 42.6 secs Computing kpt #: 68 total cpu time spent up to now is 43.1 secs Computing kpt #: 69 total cpu time spent up to now is 43.6 secs Computing kpt #: 70 total cpu time spent up to now is 44.1 secs Computing kpt #: 71 total cpu time spent up to now is 44.6 secs Computing kpt #: 72 total cpu time spent up to now is 45.2 secs Computing kpt #: 73 total cpu time spent up to now is 45.7 secs Computing kpt #: 74 total cpu time spent up to now is 46.2 secs Computing kpt #: 75 total cpu time spent up to now is 46.7 secs Computing kpt #: 76 total cpu time spent up to now is 47.2 secs Computing kpt #: 77 total cpu time spent up to now is 47.8 secs Computing kpt #: 78 total cpu time spent up to now is 48.3 secs Computing kpt #: 79 total cpu time spent up to now is 48.8 secs Computing kpt #: 80 total cpu time spent up to now is 49.3 secs Computing kpt #: 81 total cpu time spent up to now is 49.9 secs Computing kpt #: 82 total cpu time spent up to now is 50.4 secs Computing kpt #: 83 total cpu time spent up to now is 50.9 secs Computing kpt #: 84 total cpu time spent up to now is 51.4 secs Computing kpt #: 85 total cpu time spent up to now is 51.9 secs Computing kpt #: 86 total cpu time spent up to now is 52.5 secs Computing kpt #: 87 total cpu time spent up to now is 53.0 secs Computing kpt #: 88 total cpu time spent up to now is 53.6 secs Computing kpt #: 89 total cpu time spent up to now is 54.1 secs Computing kpt #: 90 total cpu time spent up to now is 54.7 secs Computing kpt #: 91 total cpu time spent up to now is 55.2 secs Computing kpt #: 92 total cpu time spent up to now is 55.8 secs Computing kpt #: 93 total cpu time spent up to now is 56.4 secs Computing kpt #: 94 total cpu time spent up to now is 56.9 secs Computing kpt #: 95 total cpu time spent up to now is 57.5 secs Computing kpt #: 96 total cpu time spent up to now is 58.1 secs Computing kpt #: 97 total cpu time spent up to now is 58.7 secs Computing kpt #: 98 total cpu time spent up to now is 59.2 secs Computing kpt #: 99 total cpu time spent up to now is 59.9 secs Computing kpt #: 100 total cpu time spent up to now is 60.5 secs Computing kpt #: 101 total cpu time spent up to now is 61.0 secs Computing kpt #: 102 total cpu time spent up to now is 61.6 secs Computing kpt #: 103 total cpu time spent up to now is 62.1 secs Computing kpt #: 104 total cpu time spent up to now is 62.7 secs Computing kpt #: 105 total cpu time spent up to now is 63.2 secs Computing kpt #: 106 total cpu time spent up to now is 63.8 secs Computing kpt #: 107 total cpu time spent up to now is 64.3 secs Computing kpt #: 108 total cpu time spent up to now is 64.9 secs Computing kpt #: 109 total cpu time spent up to now is 65.4 secs Computing kpt #: 110 total cpu time spent up to now is 66.0 secs Computing kpt #: 111 total cpu time spent up to now is 66.6 secs Computing kpt #: 112 total cpu time spent up to now is 67.2 secs Computing kpt #: 113 total cpu time spent up to now is 67.7 secs Computing kpt #: 114 total cpu time spent up to now is 68.4 secs Computing kpt #: 115 total cpu time spent up to now is 69.0 secs Computing kpt #: 116 total cpu time spent up to now is 69.6 secs Computing kpt #: 117 total cpu time spent up to now is 70.2 secs Computing kpt #: 118 total cpu time spent up to now is 70.9 secs Computing kpt #: 119 total cpu time spent up to now is 71.5 secs Computing kpt #: 120 total cpu time spent up to now is 72.2 secs Computing kpt #: 121 total cpu time spent up to now is 72.8 secs Computing kpt #: 122 total cpu time spent up to now is 73.5 secs Computing kpt #: 123 total cpu time spent up to now is 74.1 secs Computing kpt #: 124 total cpu time spent up to now is 74.8 secs Computing kpt #: 125 total cpu time spent up to now is 75.4 secs Computing kpt #: 126 total cpu time spent up to now is 76.0 secs Computing kpt #: 127 total cpu time spent up to now is 76.7 secs Computing kpt #: 128 total cpu time spent up to now is 77.2 secs Computing kpt #: 129 total cpu time spent up to now is 77.9 secs Computing kpt #: 130 total cpu time spent up to now is 78.5 secs Computing kpt #: 131 total cpu time spent up to now is 79.2 secs Computing kpt #: 132 total cpu time spent up to now is 79.8 secs Computing kpt #: 133 total cpu time spent up to now is 80.5 secs Computing kpt #: 134 total cpu time spent up to now is 81.1 secs Computing kpt #: 135 total cpu time spent up to now is 81.7 secs Computing kpt #: 136 total cpu time spent up to now is 82.3 secs Computing kpt #: 137 total cpu time spent up to now is 83.0 secs Computing kpt #: 138 total cpu time spent up to now is 83.6 secs Computing kpt #: 139 total cpu time spent up to now is 84.3 secs Computing kpt #: 140 total cpu time spent up to now is 84.8 secs Computing kpt #: 141 total cpu time spent up to now is 85.4 secs Computing kpt #: 142 total cpu time spent up to now is 86.1 secs Computing kpt #: 143 total cpu time spent up to now is 86.7 secs Computing kpt #: 144 total cpu time spent up to now is 87.4 secs Computing kpt #: 145 total cpu time spent up to now is 88.0 secs Computing kpt #: 146 total cpu time spent up to now is 88.6 secs Computing kpt #: 147 total cpu time spent up to now is 89.3 secs Computing kpt #: 148 total cpu time spent up to now is 89.9 secs Computing kpt #: 149 total cpu time spent up to now is 90.5 secs Computing kpt #: 150 total cpu time spent up to now is 91.1 secs Computing kpt #: 151 total cpu time spent up to now is 91.7 secs Computing kpt #: 152 total cpu time spent up to now is 92.4 secs Computing kpt #: 153 total cpu time spent up to now is 93.0 secs Computing kpt #: 154 total cpu time spent up to now is 93.7 secs Computing kpt #: 155 total cpu time spent up to now is 94.2 secs Computing kpt #: 156 total cpu time spent up to now is 94.9 secs Computing kpt #: 157 total cpu time spent up to now is 95.5 secs Computing kpt #: 158 total cpu time spent up to now is 96.1 secs Computing kpt #: 159 total cpu time spent up to now is 96.6 secs Computing kpt #: 160 total cpu time spent up to now is 97.2 secs Computing kpt #: 161 total cpu time spent up to now is 97.8 secs Computing kpt #: 162 total cpu time spent up to now is 98.4 secs Computing kpt #: 163 total cpu time spent up to now is 99.0 secs Computing kpt #: 164 total cpu time spent up to now is 99.6 secs Computing kpt #: 165 total cpu time spent up to now is 100.3 secs Computing kpt #: 166 total cpu time spent up to now is 100.9 secs Computing kpt #: 167 total cpu time spent up to now is 101.6 secs Computing kpt #: 168 total cpu time spent up to now is 102.2 secs Computing kpt #: 169 total cpu time spent up to now is 102.8 secs Computing kpt #: 170 total cpu time spent up to now is 103.4 secs Computing kpt #: 171 total cpu time spent up to now is 104.0 secs Computing kpt #: 172 total cpu time spent up to now is 104.6 secs Computing kpt #: 173 total cpu time spent up to now is 105.3 secs Computing kpt #: 174 total cpu time spent up to now is 105.9 secs Computing kpt #: 175 total cpu time spent up to now is 106.5 secs Computing kpt #: 176 total cpu time spent up to now is 107.0 secs Computing kpt #: 177 total cpu time spent up to now is 107.6 secs Computing kpt #: 178 total cpu time spent up to now is 108.1 secs Computing kpt #: 179 total cpu time spent up to now is 108.7 secs Computing kpt #: 180 total cpu time spent up to now is 109.2 secs Computing kpt #: 181 total cpu time spent up to now is 109.8 secs Computing kpt #: 182 total cpu time spent up to now is 110.3 secs Computing kpt #: 183 total cpu time spent up to now is 110.8 secs Computing kpt #: 184 total cpu time spent up to now is 111.4 secs Computing kpt #: 185 total cpu time spent up to now is 111.9 secs Computing kpt #: 186 total cpu time spent up to now is 112.4 secs Computing kpt #: 187 total cpu time spent up to now is 113.0 secs Computing kpt #: 188 total cpu time spent up to now is 113.5 secs Computing kpt #: 189 total cpu time spent up to now is 114.0 secs Computing kpt #: 190 total cpu time spent up to now is 114.6 secs Computing kpt #: 191 total cpu time spent up to now is 115.1 secs Computing kpt #: 192 total cpu time spent up to now is 115.6 secs Computing kpt #: 193 total cpu time spent up to now is 116.2 secs Computing kpt #: 194 total cpu time spent up to now is 116.7 secs Computing kpt #: 195 total cpu time spent up to now is 117.2 secs Computing kpt #: 196 total cpu time spent up to now is 117.7 secs Computing kpt #: 197 total cpu time spent up to now is 118.2 secs Computing kpt #: 198 total cpu time spent up to now is 118.7 secs Computing kpt #: 199 total cpu time spent up to now is 119.2 secs Computing kpt #: 200 total cpu time spent up to now is 119.8 secs Computing kpt #: 201 total cpu time spent up to now is 120.3 secs Computing kpt #: 202 total cpu time spent up to now is 120.8 secs Computing kpt #: 203 total cpu time spent up to now is 121.3 secs Computing kpt #: 204 total cpu time spent up to now is 121.8 secs Computing kpt #: 205 total cpu time spent up to now is 122.3 secs Computing kpt #: 206 total cpu time spent up to now is 122.9 secs Computing kpt #: 207 total cpu time spent up to now is 123.4 secs Computing kpt #: 208 total cpu time spent up to now is 123.9 secs Computing kpt #: 209 total cpu time spent up to now is 124.4 secs Computing kpt #: 210 total cpu time spent up to now is 125.0 secs Computing kpt #: 211 total cpu time spent up to now is 125.6 secs Computing kpt #: 212 total cpu time spent up to now is 126.2 secs Computing kpt #: 213 total cpu time spent up to now is 126.8 secs Computing kpt #: 214 total cpu time spent up to now is 127.5 secs Computing kpt #: 215 total cpu time spent up to now is 128.1 secs Computing kpt #: 216 total cpu time spent up to now is 128.7 secs Computing kpt #: 217 total cpu time spent up to now is 129.2 secs Computing kpt #: 218 total cpu time spent up to now is 129.8 secs Computing kpt #: 219 total cpu time spent up to now is 130.3 secs Computing kpt #: 220 total cpu time spent up to now is 130.9 secs Computing kpt #: 221 total cpu time spent up to now is 131.5 secs Computing kpt #: 222 total cpu time spent up to now is 132.0 secs Computing kpt #: 223 total cpu time spent up to now is 132.6 secs Computing kpt #: 224 total cpu time spent up to now is 133.1 secs Computing kpt #: 225 total cpu time spent up to now is 133.8 secs Computing kpt #: 226 total cpu time spent up to now is 134.3 secs Computing kpt #: 227 total cpu time spent up to now is 134.9 secs Computing kpt #: 228 total cpu time spent up to now is 135.5 secs Computing kpt #: 229 total cpu time spent up to now is 136.1 secs Computing kpt #: 230 total cpu time spent up to now is 136.7 secs Computing kpt #: 231 total cpu time spent up to now is 137.3 secs Computing kpt #: 232 total cpu time spent up to now is 138.0 secs Computing kpt #: 233 total cpu time spent up to now is 138.6 secs Computing kpt #: 234 total cpu time spent up to now is 139.1 secs Computing kpt #: 235 total cpu time spent up to now is 139.7 secs Computing kpt #: 236 total cpu time spent up to now is 140.3 secs Computing kpt #: 237 total cpu time spent up to now is 140.9 secs Computing kpt #: 238 total cpu time spent up to now is 141.6 secs Computing kpt #: 239 total cpu time spent up to now is 142.2 secs Computing kpt #: 240 total cpu time spent up to now is 142.7 secs Computing kpt #: 241 total cpu time spent up to now is 143.3 secs Computing kpt #: 242 total cpu time spent up to now is 143.9 secs Computing kpt #: 243 total cpu time spent up to now is 144.4 secs Computing kpt #: 244 total cpu time spent up to now is 145.0 secs Computing kpt #: 245 total cpu time spent up to now is 145.6 secs Computing kpt #: 246 total cpu time spent up to now is 146.1 secs Computing kpt #: 247 total cpu time spent up to now is 146.7 secs Computing kpt #: 248 total cpu time spent up to now is 147.3 secs Computing kpt #: 249 total cpu time spent up to now is 147.8 secs Computing kpt #: 250 total cpu time spent up to now is 148.5 secs Computing kpt #: 251 total cpu time spent up to now is 149.2 secs Computing kpt #: 252 total cpu time spent up to now is 149.8 secs Computing kpt #: 253 total cpu time spent up to now is 150.5 secs Computing kpt #: 254 total cpu time spent up to now is 151.1 secs Computing kpt #: 255 total cpu time spent up to now is 151.8 secs Computing kpt #: 256 total cpu time spent up to now is 152.5 secs Computing kpt #: 257 total cpu time spent up to now is 153.1 secs Computing kpt #: 258 total cpu time spent up to now is 153.8 secs Computing kpt #: 259 total cpu time spent up to now is 154.5 secs Computing kpt #: 260 total cpu time spent up to now is 155.5 secs Computing kpt #: 261 total cpu time spent up to now is 156.2 secs Computing kpt #: 262 total cpu time spent up to now is 156.8 secs Computing kpt #: 263 total cpu time spent up to now is 157.5 secs Computing kpt #: 264 total cpu time spent up to now is 158.2 secs Computing kpt #: 265 total cpu time spent up to now is 158.8 secs Computing kpt #: 266 total cpu time spent up to now is 159.5 secs Computing kpt #: 267 total cpu time spent up to now is 160.2 secs Computing kpt #: 268 total cpu time spent up to now is 160.7 secs Computing kpt #: 269 total cpu time spent up to now is 161.4 secs Computing kpt #: 270 total cpu time spent up to now is 162.1 secs Computing kpt #: 271 total cpu time spent up to now is 162.6 secs Computing kpt #: 272 total cpu time spent up to now is 163.3 secs Computing kpt #: 273 total cpu time spent up to now is 164.0 secs Computing kpt #: 274 total cpu time spent up to now is 164.6 secs Computing kpt #: 275 total cpu time spent up to now is 165.3 secs Computing kpt #: 276 total cpu time spent up to now is 165.9 secs Computing kpt #: 277 total cpu time spent up to now is 166.6 secs Computing kpt #: 278 total cpu time spent up to now is 167.2 secs Computing kpt #: 279 total cpu time spent up to now is 167.9 secs Computing kpt #: 280 total cpu time spent up to now is 168.4 secs Computing kpt #: 281 total cpu time spent up to now is 169.1 secs Computing kpt #: 282 total cpu time spent up to now is 169.7 secs Computing kpt #: 283 total cpu time spent up to now is 170.4 secs Computing kpt #: 284 total cpu time spent up to now is 171.1 secs Computing kpt #: 285 total cpu time spent up to now is 171.7 secs Computing kpt #: 286 total cpu time spent up to now is 172.4 secs Computing kpt #: 287 total cpu time spent up to now is 173.0 secs Computing kpt #: 288 total cpu time spent up to now is 173.7 secs Computing kpt #: 289 total cpu time spent up to now is 174.3 secs Computing kpt #: 290 total cpu time spent up to now is 175.0 secs Computing kpt #: 291 total cpu time spent up to now is 175.6 secs Computing kpt #: 292 total cpu time spent up to now is 176.3 secs Computing kpt #: 293 total cpu time spent up to now is 177.0 secs Computing kpt #: 294 total cpu time spent up to now is 177.6 secs Computing kpt #: 295 total cpu time spent up to now is 178.3 secs Computing kpt #: 296 total cpu time spent up to now is 179.0 secs Computing kpt #: 297 total cpu time spent up to now is 179.6 secs ethr = 3.13E-08, avg # of iterations = 19.5 total cpu time spent up to now is 179.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3919 PWs) bands (ev): -18.9038 -18.9038 -18.7437 -18.7437 -8.1693 -8.1693 -5.6430 -5.6430 -5.1704 -5.1704 -4.0797 -4.0797 -3.1637 -3.1637 -3.1398 -3.1398 -3.0388 -3.0388 -1.6855 -1.6855 3.4748 3.4748 4.1337 4.1337 4.2117 4.2117 6.9991 6.9991 7.5486 7.5486 7.5693 7.5693 9.9874 9.9874 10.8575 10.8575 11.4027 11.4027 11.4668 11.4668 k = 0.0111-0.0192-0.0116 ( 3921 PWs) bands (ev): -18.9037 -18.9037 -18.7437 -18.7437 -8.1691 -8.1691 -5.6434 -5.6434 -5.1708 -5.1708 -4.0800 -4.0800 -3.1667 -3.1667 -3.1379 -3.1379 -3.0395 -3.0395 -1.6852 -1.6852 3.4752 3.4752 4.1330 4.1330 4.2110 4.2110 7.0002 7.0002 7.5480 7.5480 7.5686 7.5686 9.9924 9.9924 10.8600 10.8600 11.3992 11.3992 11.4641 11.4641 k = 0.0222-0.0385-0.0233 ( 3919 PWs) bands (ev): -18.9032 -18.9032 -18.7435 -18.7435 -8.1683 -8.1683 -5.6446 -5.6446 -5.1721 -5.1721 -4.0810 -4.0810 -3.1738 -3.1738 -3.1341 -3.1341 -3.0414 -3.0414 -1.6845 -1.6845 3.4762 3.4762 4.1311 4.1311 4.2090 4.2090 7.0032 7.0032 7.5457 7.5457 7.5672 7.5672 10.0073 10.0073 10.8674 10.8674 11.3843 11.3843 11.4617 11.4617 k = 0.0333-0.0577-0.0349 ( 3916 PWs) bands (ev): -18.9025 -18.9025 -18.7431 -18.7431 -8.1672 -8.1672 -5.6465 -5.6465 -5.1742 -5.1742 -4.0825 -4.0825 -3.1834 -3.1834 -3.1301 -3.1301 -3.0446 -3.0446 -1.6832 -1.6832 3.4778 3.4778 4.1277 4.1277 4.2058 4.2058 7.0083 7.0083 7.5404 7.5404 7.5665 7.5665 10.0318 10.0318 10.8796 10.8796 11.3533 11.3533 11.4676 11.4676 k = 0.0444-0.0769-0.0465 ( 3914 PWs) bands (ev): -18.9014 -18.9014 -18.7427 -18.7427 -8.1655 -8.1655 -5.6492 -5.6492 -5.1771 -5.1771 -4.0847 -4.0847 -3.1946 -3.1946 -3.1267 -3.1267 -3.0489 -3.0489 -1.6815 -1.6815 3.4800 3.4800 4.1227 4.1227 4.2015 4.2015 7.0155 7.0155 7.5319 7.5319 7.5675 7.5675 10.0652 10.0652 10.8958 10.8958 11.3099 11.3099 11.4822 11.4822 k = 0.0556-0.0961-0.0582 ( 3913 PWs) bands (ev): -18.9000 -18.9000 -18.7421 -18.7421 -8.1635 -8.1635 -5.6526 -5.6526 -5.1809 -5.1809 -4.0874 -4.0874 -3.2073 -3.2073 -3.1244 -3.1244 -3.0539 -3.0539 -1.6793 -1.6793 3.4827 3.4827 4.1159 4.1159 4.1963 4.1963 7.0247 7.0247 7.5208 7.5208 7.5699 7.5699 10.1067 10.1067 10.9151 10.9151 11.2601 11.2601 11.5036 11.5036 k = 0.0667-0.1154-0.0698 ( 3917 PWs) bands (ev): -18.8984 -18.8984 -18.7415 -18.7415 -8.1609 -8.1609 -5.6566 -5.6566 -5.1855 -5.1855 -4.0907 -4.0907 -3.2213 -3.2213 -3.1233 -3.1233 -3.0596 -3.0596 -1.6766 -1.6766 3.4858 3.4858 4.1071 4.1071 4.1906 4.1906 7.0360 7.0360 7.5082 7.5082 7.5735 7.5735 10.1555 10.1555 10.9350 10.9350 11.2094 11.2094 11.5309 11.5309 k = 0.0778-0.1346-0.0814 ( 3916 PWs) bands (ev): -18.8964 -18.8964 -18.7407 -18.7407 -8.1580 -8.1580 -5.6613 -5.6613 -5.1910 -5.1910 -4.0945 -4.0945 -3.2366 -3.2366 -3.1238 -3.1238 -3.0654 -3.0654 -1.6736 -1.6736 3.4892 3.4892 4.0959 4.0959 4.1846 4.1846 7.0494 7.0494 7.4951 7.4951 7.5780 7.5780 10.2105 10.2105 10.9500 10.9500 11.1656 11.1656 11.5636 11.5636 k = 0.0889-0.1538-0.0931 ( 3918 PWs) bands (ev): -18.8942 -18.8942 -18.7398 -18.7398 -8.1547 -8.1547 -5.6665 -5.6665 -5.1974 -5.1974 -4.0987 -4.0987 -3.2532 -3.2532 -3.1262 -3.1262 -3.0709 -3.0709 -1.6703 -1.6703 3.4927 3.4927 4.0823 4.0823 4.1784 4.1784 7.0648 7.0648 7.4822 7.4822 7.5832 7.5832 10.2706 10.2706 10.9486 10.9486 11.1416 11.1416 11.6012 11.6012 k = 0.1000-0.1730-0.1047 ( 3919 PWs) bands (ev): -18.8917 -18.8917 -18.7388 -18.7388 -8.1509 -8.1509 -5.6723 -5.6723 -5.2048 -5.2048 -4.1034 -4.1034 -3.2710 -3.2710 -3.1307 -3.1307 -3.0758 -3.0758 -1.6667 -1.6667 3.4963 3.4963 4.0660 4.0660 4.1722 4.1722 7.0821 7.0821 7.4702 7.4702 7.5892 7.5892 10.3342 10.3342 10.9222 10.9222 11.1471 11.1471 11.6438 11.6438 k = 0.1111-0.1923-0.1163 ( 3922 PWs) bands (ev): -18.8889 -18.8889 -18.7377 -18.7377 -8.1469 -8.1469 -5.6785 -5.6785 -5.2130 -5.2130 -4.1084 -4.1084 -3.2899 -3.2899 -3.1373 -3.1373 -3.0799 -3.0799 -1.6629 -1.6629 3.4998 3.4998 4.0472 4.0472 4.1661 4.1661 7.1013 7.1013 7.4600 7.4600 7.5958 7.5958 10.3997 10.3997 10.8792 10.8792 11.1754 11.1754 11.6909 11.6909 k = 0.1222-0.2115-0.1280 ( 3924 PWs) bands (ev): -18.8859 -18.8859 -18.7365 -18.7365 -8.1425 -8.1425 -5.6851 -5.6851 -5.2221 -5.2221 -4.1137 -4.1137 -3.3100 -3.3100 -3.1458 -3.1458 -3.0832 -3.0832 -1.6589 -1.6589 3.5032 3.5032 4.0260 4.0260 4.1601 4.1601 7.1220 7.1220 7.4520 7.4520 7.6029 7.6029 10.4636 10.4636 10.8324 10.8324 11.2160 11.2160 11.7425 11.7425 k = 0.1333-0.2307-0.1396 ( 3927 PWs) bands (ev): -18.8827 -18.8827 -18.7352 -18.7352 -8.1377 -8.1377 -5.6920 -5.6920 -5.2321 -5.2321 -4.1193 -4.1193 -3.3310 -3.3310 -3.1558 -3.1558 -3.0861 -3.0861 -1.6549 -1.6549 3.5063 3.5063 4.0025 4.0025 4.1541 4.1541 7.1439 7.1439 7.4470 7.4470 7.6105 7.6105 10.5189 10.5189 10.7938 10.7938 11.2634 11.2634 11.7982 11.7982 k = 0.1444-0.2499-0.1512 ( 3928 PWs) bands (ev): -18.8792 -18.8792 -18.7339 -18.7339 -8.1328 -8.1328 -5.6992 -5.6992 -5.2430 -5.2430 -4.1251 -4.1251 -3.3529 -3.3529 -3.1668 -3.1668 -3.0889 -3.0889 -1.6510 -1.6510 3.5092 3.5092 3.9769 3.9769 4.1482 4.1482 7.1664 7.1664 7.4455 7.4455 7.6186 7.6186 10.5500 10.5500 10.7806 10.7806 11.3147 11.3147 11.8577 11.8577 k = 0.1556-0.2692-0.1629 ( 3925 PWs) bands (ev): -18.8755 -18.8755 -18.7325 -18.7325 -8.1275 -8.1275 -5.7067 -5.7067 -5.2548 -5.2548 -4.1311 -4.1311 -3.3756 -3.3756 -3.1787 -3.1787 -3.0916 -3.0916 -1.6472 -1.6472 3.5117 3.5117 3.9496 3.9496 4.1422 4.1422 7.1887 7.1887 7.4482 7.4482 7.6271 7.6271 10.5424 10.5424 10.8078 10.8078 11.3683 11.3683 11.9207 11.9207 k = 0.1667-0.2884-0.1745 ( 3923 PWs) bands (ev): -18.8716 -18.8716 -18.7311 -18.7311 -8.1221 -8.1221 -5.7142 -5.7142 -5.2674 -5.2674 -4.1371 -4.1371 -3.3988 -3.3988 -3.1910 -3.1910 -3.0945 -3.0945 -1.6436 -1.6436 3.5138 3.5138 3.9208 3.9208 4.1362 4.1362 7.2099 7.2099 7.4559 7.4559 7.6359 7.6359 10.5077 10.5077 10.8638 10.8638 11.4227 11.4227 11.9864 11.9864 k = 0.1778-0.3076-0.1861 ( 3924 PWs) bands (ev): -18.8675 -18.8675 -18.7296 -18.7296 -8.1165 -8.1165 -5.7219 -5.7219 -5.2808 -5.2808 -4.1432 -4.1432 -3.4225 -3.4225 -3.2037 -3.2037 -3.0976 -3.0976 -1.6404 -1.6404 3.5155 3.5155 3.8908 3.8908 4.1300 4.1300 7.2290 7.2290 7.4691 7.4691 7.6450 7.6450 10.4624 10.4624 10.9317 10.9317 11.4767 11.4767 12.0488 12.0488 k = 0.1889-0.3268-0.1977 ( 3920 PWs) bands (ev): -18.8632 -18.8632 -18.7281 -18.7281 -8.1108 -8.1108 -5.7297 -5.7297 -5.2949 -5.2949 -4.1493 -4.1493 -3.4464 -3.4464 -3.2166 -3.2166 -3.1011 -3.1011 -1.6376 -1.6376 3.5168 3.5168 3.8599 3.8599 4.1238 4.1238 7.2451 7.2451 7.4881 7.4881 7.6544 7.6544 10.4139 10.4139 11.0035 11.0035 11.5290 11.5290 12.0493 12.0493 k = 0.2000-0.3461-0.2094 ( 3923 PWs) bands (ev): -18.8588 -18.8588 -18.7266 -18.7266 -8.1049 -8.1049 -5.7374 -5.7374 -5.3097 -5.3097 -4.1553 -4.1553 -3.4705 -3.4705 -3.2295 -3.2295 -3.1048 -3.1048 -1.6353 -1.6353 3.5176 3.5176 3.8285 3.8285 4.1176 4.1176 7.2580 7.2580 7.5127 7.5127 7.6641 7.6641 10.3652 10.3652 11.0755 11.0755 11.5783 11.5783 12.0175 12.0175 k = 0.2111-0.3653-0.2210 ( 3923 PWs) bands (ev): -18.8543 -18.8543 -18.7251 -18.7251 -8.0990 -8.0990 -5.7452 -5.7452 -5.3251 -5.3251 -4.1612 -4.1612 -3.4945 -3.4945 -3.2424 -3.2424 -3.1089 -3.1089 -1.6336 -1.6336 3.5181 3.5181 3.7970 3.7970 4.1112 4.1112 7.2678 7.2678 7.5418 7.5418 7.6743 7.6743 10.3175 10.3175 11.1453 11.1453 11.6233 11.6233 11.9741 11.9741 k = 0.2222-0.3845-0.2326 ( 3917 PWs) bands (ev): -18.8496 -18.8496 -18.7235 -18.7235 -8.0930 -8.0930 -5.7529 -5.7529 -5.3410 -5.3410 -4.1671 -4.1671 -3.5183 -3.5183 -3.2551 -3.2551 -3.1134 -3.1134 -1.6326 -1.6326 3.5181 3.5181 3.7656 3.7656 4.1048 4.1048 7.2748 7.2748 7.5740 7.5740 7.6852 7.6852 10.2715 10.2715 11.2111 11.2111 11.6621 11.6621 11.9312 11.9312 k = 0.2333-0.4037-0.2443 ( 3920 PWs) bands (ev): -18.8448 -18.8448 -18.7220 -18.7220 -8.0870 -8.0870 -5.7606 -5.7606 -5.3573 -5.3573 -4.1727 -4.1727 -3.5417 -3.5417 -3.2677 -3.2677 -3.1182 -3.1182 -1.6324 -1.6324 3.5175 3.5175 3.7349 3.7349 4.0984 4.0984 7.2796 7.2796 7.6074 7.6074 7.6975 7.6975 10.2274 10.2274 11.2710 11.2710 11.6909 11.6909 11.8983 11.8983 k = 0.2444-0.4230-0.2559 ( 3916 PWs) bands (ev): -18.8400 -18.8400 -18.7205 -18.7205 -8.0810 -8.0810 -5.7682 -5.7682 -5.3739 -5.3739 -4.1782 -4.1782 -3.5647 -3.5647 -3.2801 -3.2801 -3.1233 -3.1233 -1.6329 -1.6329 3.5164 3.5164 3.7052 3.7052 4.0919 4.0919 7.2825 7.2825 7.6394 7.6394 7.7127 7.7127 10.1855 10.1855 11.3230 11.3230 11.7032 11.7032 11.8856 11.8856 k = 0.2556-0.4422-0.2675 ( 3918 PWs) bands (ev): -18.8351 -18.8351 -18.7191 -18.7191 -8.0751 -8.0751 -5.7757 -5.7757 -5.3906 -5.3906 -4.1834 -4.1834 -3.5870 -3.5870 -3.2921 -3.2921 -3.1288 -3.1288 -1.6343 -1.6343 3.5145 3.5145 3.6771 3.6771 4.0854 4.0854 7.2838 7.2838 7.6663 7.6663 7.7332 7.7332 10.1458 10.1458 11.3644 11.3644 11.6983 11.6983 11.8978 11.8978 k = 0.2667-0.4614-0.2792 ( 3910 PWs) bands (ev): -18.8301 -18.8301 -18.7177 -18.7177 -8.0693 -8.0693 -5.7832 -5.7832 -5.4075 -5.4075 -4.1884 -4.1884 -3.6086 -3.6086 -3.3037 -3.3037 -3.1345 -3.1345 -1.6366 -1.6366 3.5113 3.5113 3.6512 3.6512 4.0790 4.0790 7.2837 7.2837 7.6859 7.6859 7.7605 7.7605 10.1082 10.1082 11.3921 11.3921 11.6876 11.6876 11.9276 11.9276 k = 0.2778-0.4806-0.2908 ( 3914 PWs) bands (ev): -18.8251 -18.8251 -18.7164 -18.7164 -8.0635 -8.0635 -5.7906 -5.7906 -5.4242 -5.4242 -4.1932 -4.1932 -3.6294 -3.6294 -3.3150 -3.3150 -3.1405 -3.1405 -1.6397 -1.6397 3.5064 3.5064 3.6284 3.6284 4.0726 4.0726 7.2824 7.2824 7.6998 7.6998 7.7920 7.7920 10.0728 10.0728 11.4033 11.4033 11.6834 11.6834 11.9666 11.9666 k = 0.2889-0.4999-0.3024 ( 3913 PWs) bands (ev): -18.8201 -18.8201 -18.7152 -18.7152 -8.0579 -8.0579 -5.7979 -5.7979 -5.4407 -5.4407 -4.1977 -4.1977 -3.6492 -3.6492 -3.3258 -3.3258 -3.1467 -3.1467 -1.6437 -1.6437 3.4990 3.4990 3.6096 3.6096 4.0663 4.0663 7.2799 7.2799 7.7103 7.7103 7.8247 7.8247 10.0395 10.0395 11.3978 11.3978 11.6910 11.6910 12.0102 12.0102 k = 0.3000-0.5191-0.3141 ( 3911 PWs) bands (ev): -18.8151 -18.8151 -18.7140 -18.7140 -8.0525 -8.0525 -5.8052 -5.8052 -5.4569 -5.4569 -4.2019 -4.2019 -3.6680 -3.6680 -3.3360 -3.3360 -3.1531 -3.1531 -1.6485 -1.6485 3.4886 3.4886 3.5955 3.5955 4.0601 4.0601 7.2764 7.2764 7.7190 7.7190 7.8565 7.8565 10.0083 10.0083 11.3797 11.3797 11.7096 11.7096 12.0562 12.0562 k = 0.3111-0.5383-0.3257 ( 3905 PWs) bands (ev): -18.8102 -18.8102 -18.7129 -18.7129 -8.0473 -8.0473 -5.8124 -5.8124 -5.4726 -5.4726 -4.2059 -4.2059 -3.6858 -3.6858 -3.3458 -3.3458 -3.1597 -3.1597 -1.6541 -1.6541 3.4752 3.4752 3.5861 3.5861 4.0541 4.0541 7.2720 7.2720 7.7265 7.7265 7.8862 7.8862 9.9789 9.9789 11.3542 11.3542 11.7358 11.7358 12.1036 12.1036 k = 0.3222-0.5575-0.3373 ( 3907 PWs) bands (ev): -18.8053 -18.8053 -18.7120 -18.7120 -8.0422 -8.0422 -5.8197 -5.8197 -5.4877 -5.4877 -4.2096 -4.2096 -3.7026 -3.7026 -3.3549 -3.3549 -3.1665 -3.1665 -1.6604 -1.6604 3.4597 3.4597 3.5808 3.5808 4.0483 4.0483 7.2666 7.2666 7.7331 7.7331 7.9132 7.9132 9.9515 9.9515 11.3252 11.3252 11.7668 11.7668 12.1518 12.1518 k = 0.3333-0.5768-0.3490 ( 3903 PWs) bands (ev): -18.8005 -18.8005 -18.7111 -18.7111 -8.0374 -8.0374 -5.8269 -5.8269 -5.5020 -5.5020 -4.2130 -4.2130 -3.7181 -3.7181 -3.3635 -3.3635 -3.1732 -3.1732 -1.6673 -1.6673 3.4431 3.4431 3.5785 3.5785 4.0426 4.0426 7.2605 7.2605 7.7389 7.7389 7.9371 7.9371 9.9259 9.9259 11.2950 11.2950 11.8013 11.8013 12.2010 12.2010 k = 0.3444-0.5960-0.3606 ( 3903 PWs) bands (ev): -18.7958 -18.7958 -18.7104 -18.7104 -8.0329 -8.0329 -5.8341 -5.8341 -5.5155 -5.5155 -4.2161 -4.2161 -3.7325 -3.7325 -3.3714 -3.3714 -3.1801 -3.1801 -1.6746 -1.6746 3.4264 3.4264 3.5783 3.5783 4.0372 4.0372 7.2538 7.2538 7.7441 7.7441 7.9577 7.9577 9.9020 9.9020 11.2650 11.2650 11.8381 11.8381 12.2514 12.2514 k = 0.3556-0.6152-0.3722 ( 3901 PWs) bands (ev): -18.7912 -18.7912 -18.7097 -18.7097 -8.0286 -8.0286 -5.8413 -5.8413 -5.5281 -5.5281 -4.2190 -4.2190 -3.7458 -3.7458 -3.3787 -3.3787 -3.1869 -3.1869 -1.6824 -1.6824 3.4101 3.4101 3.5796 3.5796 4.0320 4.0320 7.2466 7.2466 7.7488 7.7488 7.9749 7.9749 9.8799 9.8799 11.2360 11.2360 11.8766 11.8766 12.3032 12.3032 k = 0.3667-0.6344-0.3839 ( 3905 PWs) bands (ev): -18.7868 -18.7868 -18.7092 -18.7092 -8.0245 -8.0245 -5.8483 -5.8483 -5.5396 -5.5396 -4.2216 -4.2216 -3.7579 -3.7579 -3.3854 -3.3854 -3.1936 -3.1936 -1.6903 -1.6903 3.3946 3.3946 3.5820 3.5820 4.0271 4.0271 7.2390 7.2390 7.7529 7.7529 7.9889 7.9889 9.8594 9.8594 11.2084 11.2084 11.9164 11.9164 12.3568 12.3568 k = 0.3778-0.6537-0.3955 ( 3904 PWs) bands (ev): -18.7825 -18.7825 -18.7089 -18.7089 -8.0208 -8.0208 -5.8553 -5.8553 -5.5502 -5.5502 -4.2240 -4.2240 -3.7689 -3.7689 -3.3913 -3.3913 -3.2002 -3.2002 -1.6984 -1.6984 3.3802 3.3802 3.5851 3.5851 4.0225 4.0225 7.2312 7.2312 7.7565 7.7565 7.9999 7.9999 9.8405 9.8405 11.1826 11.1826 11.9568 11.9568 12.4124 12.4124 k = 0.3889-0.6729-0.4071 ( 3900 PWs) bands (ev): -18.7785 -18.7785 -18.7086 -18.7086 -8.0173 -8.0173 -5.8621 -5.8621 -5.5597 -5.5597 -4.2262 -4.2262 -3.7787 -3.7787 -3.3966 -3.3966 -3.2066 -3.2066 -1.7065 -1.7065 3.3669 3.3669 3.5888 3.5888 4.0183 4.0183 7.2233 7.2233 7.7597 7.7597 8.0080 8.0080 9.8233 9.8233 11.1587 11.1587 11.9972 11.9972 12.4700 12.4700 k = 0.4000-0.6921-0.4188 ( 3898 PWs) bands (ev): -18.7746 -18.7746 -18.7085 -18.7085 -8.0141 -8.0141 -5.8686 -5.8686 -5.5682 -5.5682 -4.2282 -4.2282 -3.7875 -3.7875 -3.4013 -3.4013 -3.2128 -3.2128 -1.7143 -1.7143 3.3549 3.3549 3.5927 3.5927 4.0143 4.0143 7.2155 7.2155 7.7625 7.7625 8.0138 8.0138 9.8077 9.8077 11.1368 11.1368 12.0370 12.0370 12.5294 12.5294 k = 0.4111-0.7113-0.4304 ( 3904 PWs) bands (ev): -18.7711 -18.7711 -18.7084 -18.7084 -8.0113 -8.0113 -5.8747 -5.8747 -5.5756 -5.5756 -4.2299 -4.2299 -3.7951 -3.7951 -3.4053 -3.4053 -3.2185 -3.2185 -1.7218 -1.7218 3.3441 3.3441 3.5968 3.5968 4.0108 4.0108 7.2080 7.2080 7.7648 7.7648 8.0175 8.0175 9.7937 9.7937 11.1170 11.1170 12.0755 12.0755 12.5902 12.5902 k = 0.4222-0.7306-0.4420 ( 3908 PWs) bands (ev): -18.7678 -18.7678 -18.7085 -18.7085 -8.0088 -8.0088 -5.8805 -5.8805 -5.5820 -5.5820 -4.2314 -4.2314 -3.8018 -3.8018 -3.4088 -3.4088 -3.2239 -3.2239 -1.7288 -1.7288 3.3347 3.3347 3.6008 3.6008 4.0076 4.0076 7.2009 7.2009 7.7668 7.7668 8.0197 8.0197 9.7813 9.7813 11.0994 11.0994 12.1119 12.1119 12.6517 12.6517 k = 0.4333-0.7498-0.4537 ( 3906 PWs) bands (ev): -18.7648 -18.7648 -18.7086 -18.7086 -8.0066 -8.0066 -5.8857 -5.8857 -5.5874 -5.5874 -4.2327 -4.2327 -3.8074 -3.8074 -3.4116 -3.4116 -3.2288 -3.2288 -1.7352 -1.7352 3.3265 3.3265 3.6046 3.6046 4.0048 4.0048 7.1944 7.1944 7.7684 7.7684 8.0206 8.0206 9.7706 9.7706 11.0841 11.0841 12.1454 12.1454 12.7129 12.7129 k = 0.4444-0.7690-0.4653 ( 3903 PWs) bands (ev): -18.7622 -18.7622 -18.7088 -18.7088 -8.0047 -8.0047 -5.8902 -5.8902 -5.5919 -5.5919 -4.2338 -4.2338 -3.8121 -3.8121 -3.4140 -3.4140 -3.2330 -3.2330 -1.7409 -1.7409 3.3196 3.3196 3.6082 3.6082 4.0025 4.0025 7.1886 7.1886 7.7698 7.7698 8.0206 8.0206 9.7615 9.7615 11.0710 11.0710 12.1754 12.1754 12.7725 12.7725 k = 0.4556-0.7882-0.4769 ( 3903 PWs) bands (ev): -18.7600 -18.7600 -18.7090 -18.7090 -8.0032 -8.0032 -5.8941 -5.8941 -5.5955 -5.5955 -4.2347 -4.2347 -3.8159 -3.8159 -3.4158 -3.4158 -3.2367 -3.2367 -1.7456 -1.7456 3.3140 3.3140 3.6112 3.6112 4.0005 4.0005 7.1837 7.1837 7.7708 7.7708 8.0201 8.0201 9.7540 9.7540 11.0602 11.0602 12.2010 12.2010 12.8287 12.8287 k = 0.4667-0.8075-0.4886 ( 3909 PWs) bands (ev): -18.7582 -18.7582 -18.7092 -18.7092 -8.0020 -8.0020 -5.8972 -5.8972 -5.5982 -5.5982 -4.2354 -4.2354 -3.8188 -3.8188 -3.4172 -3.4172 -3.2396 -3.2396 -1.7495 -1.7495 3.3096 3.3096 3.6137 3.6137 3.9990 3.9990 7.1797 7.1797 7.7716 7.7716 8.0195 8.0195 9.7482 9.7482 11.0518 11.0518 12.2217 12.2217 12.8789 12.8789 k = 0.4778-0.8267-0.5002 ( 3913 PWs) bands (ev): -18.7569 -18.7569 -18.7094 -18.7094 -8.0011 -8.0011 -5.8995 -5.8995 -5.6002 -5.6002 -4.2359 -4.2359 -3.8209 -3.8209 -3.4181 -3.4181 -3.2417 -3.2417 -1.7523 -1.7523 3.3065 3.3065 3.6156 3.6156 3.9979 3.9979 7.1768 7.1768 7.7722 7.7722 8.0188 8.0188 9.7440 9.7440 11.0458 11.0458 12.2369 12.2369 12.9196 12.9196 k = 0.4889-0.8459-0.5118 ( 3911 PWs) bands (ev): -18.7562 -18.7562 -18.7095 -18.7095 -8.0006 -8.0006 -5.9008 -5.9008 -5.6013 -5.6013 -4.2362 -4.2362 -3.8221 -3.8221 -3.4187 -3.4187 -3.2430 -3.2430 -1.7539 -1.7539 3.3047 3.3047 3.6167 3.6167 3.9973 3.9973 7.1751 7.1751 7.7725 7.7725 8.0184 8.0184 9.7415 9.7415 11.0422 11.0422 12.2462 12.2462 12.9467 12.9467 k = 0.5000-0.8651-0.5235 ( 3912 PWs) bands (ev): -18.7559 -18.7559 -18.7095 -18.7095 -8.0005 -8.0005 -5.9013 -5.9013 -5.6017 -5.6017 -4.2363 -4.2363 -3.8225 -3.8225 -3.4189 -3.4189 -3.2434 -3.2434 -1.7545 -1.7545 3.3041 3.3041 3.6171 3.6171 3.9970 3.9970 7.1745 7.1745 7.7726 7.7726 8.0182 8.0182 9.7407 9.7407 11.0410 11.0410 12.2493 12.2493 12.9563 12.9563 k = 0.5000-0.8651-0.5235 ( 3912 PWs) bands (ev): -18.7559 -18.7559 -18.7095 -18.7095 -8.0005 -8.0005 -5.9013 -5.9013 -5.6017 -5.6017 -4.2363 -4.2363 -3.8225 -3.8225 -3.4189 -3.4189 -3.2434 -3.2434 -1.7545 -1.7545 3.3041 3.3041 3.6171 3.6171 3.9970 3.9970 7.1745 7.1745 7.7726 7.7726 8.0182 8.0182 9.7407 9.7407 11.0410 11.0410 12.2493 12.2493 12.9563 12.9563 k = 0.5000-0.8525-0.5443 ( 3902 PWs) bands (ev): -18.7558 -18.7558 -18.7095 -18.7095 -8.0004 -8.0004 -5.9011 -5.9011 -5.6017 -5.6017 -4.2369 -4.2369 -3.8227 -3.8227 -3.4197 -3.4197 -3.2436 -3.2436 -1.7537 -1.7537 3.3044 3.3044 3.6167 3.6167 3.9958 3.9958 7.1766 7.1766 7.7734 7.7734 8.0181 8.0181 9.7434 9.7434 11.0433 11.0433 12.2460 12.2460 12.9562 12.9562 k = 0.5000-0.8399-0.5651 ( 3906 PWs) bands (ev): -18.7556 -18.7556 -18.7095 -18.7095 -8.0002 -8.0002 -5.9007 -5.9007 -5.6018 -5.6018 -4.2385 -4.2385 -3.8233 -3.8233 -3.4220 -3.4220 -3.2440 -3.2440 -1.7513 -1.7513 3.3052 3.3052 3.6156 3.6156 3.9921 3.9921 7.1828 7.1828 7.7756 7.7756 8.0177 8.0177 9.7515 9.7515 11.0501 11.0501 12.2361 12.2361 12.9559 12.9559 k = 0.5000-0.8273-0.5860 ( 3912 PWs) bands (ev): -18.7552 -18.7552 -18.7095 -18.7095 -7.9998 -7.9998 -5.8999 -5.8999 -5.6018 -5.6018 -4.2412 -4.2412 -3.8242 -3.8242 -3.4257 -3.4257 -3.2447 -3.2447 -1.7473 -1.7473 3.3067 3.3067 3.6137 3.6137 3.9860 3.9860 7.1931 7.1931 7.7791 7.7791 8.0172 8.0172 9.7649 9.7649 11.0613 11.0613 12.2201 12.2201 12.9550 12.9550 k = 0.5000-0.8147-0.6068 ( 3908 PWs) bands (ev): -18.7547 -18.7547 -18.7095 -18.7095 -7.9993 -7.9993 -5.8989 -5.8989 -5.6019 -5.6019 -4.2450 -4.2450 -3.8255 -3.8255 -3.4308 -3.4308 -3.2458 -3.2458 -1.7418 -1.7418 3.3088 3.3088 3.6112 3.6112 3.9776 3.9776 7.2073 7.2073 7.7840 7.7840 8.0164 8.0164 9.7837 9.7837 11.0767 11.0767 12.1984 12.1984 12.9512 12.9512 k = 0.5000-0.8021-0.6277 ( 3904 PWs) bands (ev): -18.7541 -18.7541 -18.7095 -18.7095 -7.9987 -7.9987 -5.8976 -5.8976 -5.6020 -5.6020 -4.2498 -4.2498 -3.8271 -3.8271 -3.4369 -3.4369 -3.2473 -3.2473 -1.7350 -1.7350 3.3114 3.3114 3.6080 3.6080 3.9669 3.9669 7.2253 7.2253 7.7900 7.7900 8.0154 8.0154 9.8079 9.8079 11.0961 11.0961 12.1718 12.1718 12.9296 12.9296 k = 0.5000-0.7895-0.6485 ( 3902 PWs) bands (ev): -18.7534 -18.7534 -18.7095 -18.7095 -7.9980 -7.9980 -5.8960 -5.8960 -5.6020 -5.6020 -4.2557 -4.2557 -3.8290 -3.8290 -3.4438 -3.4438 -3.2493 -3.2493 -1.7271 -1.7271 3.3147 3.3147 3.6044 3.6044 3.9541 3.9541 7.2467 7.2467 7.7969 7.7969 8.0142 8.0142 9.8372 9.8372 11.1191 11.1191 12.1411 12.1411 12.8566 12.8566 k = 0.5000-0.7768-0.6694 ( 3894 PWs) bands (ev): -18.7525 -18.7525 -18.7096 -18.7096 -7.9971 -7.9971 -5.8943 -5.8943 -5.6021 -5.6021 -4.2625 -4.2625 -3.8311 -3.8311 -3.4513 -3.4513 -3.2517 -3.2517 -1.7183 -1.7183 3.3185 3.3185 3.6004 3.6004 3.9394 3.9394 7.2714 7.2714 7.8046 7.8046 8.0128 8.0128 9.8718 9.8718 11.1454 11.1454 12.1071 12.1071 12.7640 12.7640 k = 0.5000-0.7642-0.6902 ( 3892 PWs) bands (ev): -18.7514 -18.7514 -18.7096 -18.7096 -7.9962 -7.9962 -5.8924 -5.8924 -5.6022 -5.6022 -4.2702 -4.2702 -3.8335 -3.8335 -3.4592 -3.4592 -3.2547 -3.2547 -1.7087 -1.7087 3.3229 3.3229 3.5961 3.5961 3.9228 3.9228 7.2990 7.2990 7.8129 7.8129 8.0112 8.0112 9.9115 9.9115 11.1743 11.1743 12.0709 12.0709 12.6685 12.6685 k = 0.5000-0.7516-0.7111 ( 3896 PWs) bands (ev): -18.7503 -18.7503 -18.7097 -18.7097 -7.9952 -7.9952 -5.8903 -5.8903 -5.6023 -5.6023 -4.2787 -4.2787 -3.8360 -3.8360 -3.4672 -3.4672 -3.2583 -3.2583 -1.6985 -1.6985 3.3279 3.3279 3.5916 3.5916 3.9047 3.9047 7.3291 7.3291 7.8214 7.8214 8.0094 8.0094 9.9563 9.9563 11.2053 11.2053 12.0333 12.0333 12.5727 12.5727 k = 0.5000-0.7390-0.7319 ( 3900 PWs) bands (ev): -18.7491 -18.7491 -18.7097 -18.7097 -7.9941 -7.9941 -5.8882 -5.8882 -5.6024 -5.6024 -4.2879 -4.2879 -3.8386 -3.8386 -3.4752 -3.4752 -3.2623 -3.2623 -1.6881 -1.6881 3.3335 3.3335 3.5871 3.5871 3.8852 3.8852 7.3614 7.3614 7.8300 7.8300 8.0074 8.0074 10.0060 10.0060 11.2377 11.2377 11.9955 11.9955 12.4773 12.4773 k = 0.5000-0.7264-0.7528 ( 3902 PWs) bands (ev): -18.7477 -18.7477 -18.7099 -18.7099 -7.9930 -7.9930 -5.8861 -5.8861 -5.6025 -5.6025 -4.2978 -4.2978 -3.8411 -3.8411 -3.4830 -3.4830 -3.2668 -3.2668 -1.6775 -1.6775 3.3396 3.3396 3.5827 3.5827 3.8644 3.8644 7.3953 7.3953 7.8384 7.8384 8.0053 8.0053 10.0606 10.0606 11.2705 11.2705 11.9585 11.9585 12.3828 12.3828 k = 0.5000-0.7138-0.7736 ( 3904 PWs) bands (ev): -18.7463 -18.7463 -18.7100 -18.7100 -7.9918 -7.9918 -5.8839 -5.8839 -5.6025 -5.6025 -4.3081 -4.3081 -3.8437 -3.8437 -3.4905 -3.4905 -3.2717 -3.2717 -1.6670 -1.6670 3.3463 3.3463 3.5785 3.5785 3.8427 3.8427 7.4303 7.4303 7.8463 7.8463 8.0029 8.0029 10.1199 10.1199 11.3028 11.3028 11.9233 11.9233 12.2896 12.2896 k = 0.5000-0.7012-0.7945 ( 3912 PWs) bands (ev): -18.7448 -18.7448 -18.7102 -18.7102 -7.9906 -7.9906 -5.8818 -5.8818 -5.6026 -5.6026 -4.3188 -4.3188 -3.8461 -3.8461 -3.4975 -3.4975 -3.2770 -3.2770 -1.6568 -1.6568 3.3536 3.3536 3.5747 3.5747 3.8201 3.8201 7.4660 7.4660 7.8536 7.8536 8.0004 8.0004 10.1838 10.1838 11.3331 11.3331 11.8913 11.8913 12.1979 12.1979 k = 0.5000-0.6885-0.8153 ( 3916 PWs) bands (ev): -18.7432 -18.7432 -18.7105 -18.7105 -7.9894 -7.9894 -5.8798 -5.8798 -5.6025 -5.6025 -4.3297 -4.3297 -3.8484 -3.8484 -3.5041 -3.5041 -3.2827 -3.2827 -1.6470 -1.6470 3.3615 3.3615 3.5712 3.5712 3.7970 3.7970 7.5019 7.5019 7.8599 7.8599 7.9978 7.9978 10.2521 10.2521 11.3599 11.3599 11.8638 11.8638 12.1079 12.1079 k = 0.5000-0.6759-0.8362 ( 3918 PWs) bands (ev): -18.7415 -18.7415 -18.7108 -18.7108 -7.9882 -7.9882 -5.8779 -5.8779 -5.6025 -5.6025 -4.3405 -4.3405 -3.8504 -3.8504 -3.5101 -3.5101 -3.2885 -3.2885 -1.6379 -1.6379 3.3699 3.3699 3.5683 3.5683 3.7735 3.7735 7.5372 7.5372 7.8653 7.8653 7.9950 7.9950 10.3246 10.3246 11.3814 11.3814 11.8423 11.8423 12.0200 12.0200 k = 0.5000-0.6633-0.8570 ( 3918 PWs) bands (ev): -18.7398 -18.7398 -18.7112 -18.7112 -7.9870 -7.9870 -5.8762 -5.8762 -5.6024 -5.6024 -4.3511 -4.3511 -3.8522 -3.8522 -3.5156 -3.5156 -3.2946 -3.2946 -1.6294 -1.6294 3.3789 3.3789 3.5660 3.5660 3.7499 3.7499 7.5716 7.5716 7.8695 7.8695 7.9921 7.9921 10.4011 10.4011 11.3956 11.3956 11.8284 11.8284 11.9346 11.9346 k = 0.5000-0.6507-0.8779 ( 3918 PWs) bands (ev): -18.7380 -18.7380 -18.7116 -18.7116 -7.9859 -7.9859 -5.8747 -5.8747 -5.6022 -5.6022 -4.3614 -4.3614 -3.8536 -3.8536 -3.5204 -3.5204 -3.3008 -3.3008 -1.6218 -1.6218 3.3884 3.3884 3.5644 3.5644 3.7263 3.7263 7.6044 7.6044 7.8726 7.8726 7.9890 7.9890 10.4811 10.4811 11.4010 11.4010 11.8214 11.8214 11.8536 11.8536 k = 0.5000-0.6381-0.8987 ( 3910 PWs) bands (ev): -18.7362 -18.7362 -18.7122 -18.7122 -7.9849 -7.9849 -5.8735 -5.8735 -5.6020 -5.6020 -4.3712 -4.3712 -3.8546 -3.8546 -3.5247 -3.5247 -3.3070 -3.3070 -1.6150 -1.6150 3.3985 3.3985 3.5634 3.5634 3.7030 3.7030 7.6350 7.6350 7.8745 7.8745 7.9859 7.9859 10.5644 10.5644 11.3968 11.3968 11.7687 11.7687 11.8304 11.8304 k = 0.5000-0.6255-0.9196 ( 3914 PWs) bands (ev): -18.7344 -18.7344 -18.7128 -18.7128 -7.9839 -7.9839 -5.8724 -5.8724 -5.6017 -5.6017 -4.3802 -4.3802 -3.8553 -3.8553 -3.5285 -3.5285 -3.3131 -3.3131 -1.6092 -1.6092 3.4091 3.4091 3.5630 3.5630 3.6802 3.6802 7.6628 7.6628 7.8751 7.8751 7.9827 7.9827 10.6502 10.6502 11.3837 11.3837 11.6927 11.6927 11.8420 11.8420 k = 0.5000-0.6129-0.9404 ( 3914 PWs) bands (ev): -18.7325 -18.7325 -18.7135 -18.7135 -7.9831 -7.9831 -5.8717 -5.8717 -5.6013 -5.6013 -4.3884 -4.3884 -3.8555 -3.8555 -3.5318 -3.5318 -3.3191 -3.3191 -1.6044 -1.6044 3.4202 3.4202 3.5633 3.5633 3.6581 3.6581 7.6873 7.6873 7.8746 7.8746 7.9797 7.9797 10.7377 10.7377 11.3627 11.3627 11.6203 11.6203 11.8610 11.8610 k = 0.5000-0.6002-0.9613 ( 3912 PWs) bands (ev): -18.7307 -18.7307 -18.7144 -18.7144 -7.9824 -7.9824 -5.8712 -5.8712 -5.6009 -5.6009 -4.3956 -4.3956 -3.8552 -3.8552 -3.5345 -3.5345 -3.3249 -3.3249 -1.6006 -1.6006 3.4317 3.4317 3.5640 3.5640 3.6371 3.6371 7.7082 7.7082 7.8728 7.8728 7.9770 7.9770 10.8254 10.8254 11.3351 11.3351 11.5533 11.5533 11.8852 11.8852 k = 0.5000-0.5876-0.9821 ( 3914 PWs) bands (ev): -18.7288 -18.7288 -18.7153 -18.7153 -7.9818 -7.9818 -5.8709 -5.8709 -5.6004 -5.6004 -4.4016 -4.4016 -3.8546 -3.8546 -3.5369 -3.5369 -3.3304 -3.3304 -1.5977 -1.5977 3.4435 3.4435 3.5646 3.5646 3.6179 3.6179 7.7250 7.7250 7.8698 7.8698 7.9748 7.9748 10.9106 10.9106 11.3021 11.3021 11.4944 11.4944 11.9132 11.9132 k = 0.5000-0.5750-1.0029 ( 3908 PWs) bands (ev): -18.7270 -18.7270 -18.7164 -18.7164 -7.9814 -7.9814 -5.8708 -5.8708 -5.5998 -5.5998 -4.4064 -4.4064 -3.8534 -3.8534 -3.5388 -3.5388 -3.3355 -3.3355 -1.5958 -1.5958 3.4554 3.4554 3.5641 3.5641 3.6019 3.6019 7.7375 7.7375 7.8654 7.8654 7.9734 7.9734 10.9874 10.9874 11.2646 11.2646 11.4490 11.4490 11.9439 11.9439 k = 0.5000-0.5624-1.0238 ( 3908 PWs) bands (ev): -18.7252 -18.7252 -18.7176 -18.7176 -7.9812 -7.9812 -5.8709 -5.8709 -5.5991 -5.5991 -4.4098 -4.4098 -3.8519 -3.8519 -3.5404 -3.5404 -3.3401 -3.3401 -1.5948 -1.5948 3.4672 3.4672 3.5596 3.5596 3.5924 3.5924 7.7460 7.7460 7.8594 7.8594 7.9728 7.9728 11.0449 11.0449 11.2233 11.2233 11.4277 11.4277 11.9767 11.9767 k = 0.5000-0.5498-1.0446 ( 3906 PWs) bands (ev): -18.7235 -18.7235 -18.7190 -18.7190 -7.9811 -7.9811 -5.8711 -5.8711 -5.5983 -5.5983 -4.4119 -4.4119 -3.8498 -3.8498 -3.5417 -3.5417 -3.3442 -3.3442 -1.5947 -1.5947 3.4780 3.4780 3.5502 3.5502 3.5907 3.5907 7.7506 7.7506 7.8519 7.8519 7.9729 7.9729 11.0688 11.0688 11.1789 11.1789 11.4446 11.4446 12.0110 12.0110 k = 0.5000-0.5372-1.0655 ( 3900 PWs) bands (ev): -18.7218 -18.7218 -18.7205 -18.7205 -7.9813 -7.9813 -5.8715 -5.8715 -5.5974 -5.5974 -4.4126 -4.4126 -3.8474 -3.8474 -3.5427 -3.5427 -3.3476 -3.3476 -1.5953 -1.5953 3.4864 3.4864 3.5408 3.5408 3.5937 3.5937 7.7519 7.7519 7.8428 7.8428 7.9734 7.9734 11.0577 11.0577 11.1317 11.1317 11.5007 11.5007 12.0463 12.0463 k = 0.5000-0.5246-1.0863 ( 3902 PWs) bands (ev): -18.7221 -18.7221 -18.7202 -18.7202 -7.9816 -7.9816 -5.8718 -5.8718 -5.5963 -5.5963 -4.4119 -4.4119 -3.8447 -3.8447 -3.5434 -3.5434 -3.3503 -3.3503 -1.5966 -1.5966 3.4892 3.4892 3.5367 3.5367 3.5992 3.5992 7.7503 7.7503 7.8323 7.8323 7.9741 7.9741 11.0254 11.0254 11.0818 11.0818 11.5820 11.5820 12.0823 12.0823 k = 0.5000-0.5119-1.1072 ( 3906 PWs) bands (ev): -18.7239 -18.7239 -18.7186 -18.7186 -7.9822 -7.9822 -5.8722 -5.8722 -5.5951 -5.5951 -4.4098 -4.4098 -3.8415 -3.8415 -3.5438 -3.5438 -3.3523 -3.3523 -1.5984 -1.5984 3.4849 3.4849 3.5401 3.5401 3.6065 3.6065 7.7465 7.7465 7.8206 7.8206 7.9744 7.9744 10.9838 10.9838 11.0297 11.0297 11.6763 11.6763 12.1183 12.1183 k = 0.5000-0.4993-1.1280 ( 3908 PWs) bands (ev): -18.7259 -18.7259 -18.7172 -18.7172 -7.9829 -7.9829 -5.8725 -5.8725 -5.5937 -5.5937 -4.4064 -4.4064 -3.8381 -3.8381 -3.5440 -3.5440 -3.3535 -3.3535 -1.6008 -1.6008 3.4766 3.4766 3.5479 3.5479 3.6153 3.6153 7.7407 7.7407 7.8080 7.8080 7.9742 7.9742 10.9388 10.9388 10.9762 10.9762 11.7768 11.7768 12.1538 12.1538 k = 0.8170-0.4143-0.9658 ( 3908 PWs) bands (ev): -18.7259 -18.7259 -18.7172 -18.7172 -7.9829 -7.9829 -5.8725 -5.8725 -5.5937 -5.5937 -4.4064 -4.4064 -3.8381 -3.8381 -3.5440 -3.5440 -3.3535 -3.3535 -1.6008 -1.6008 3.4766 3.4766 3.5479 3.5479 3.6153 3.6153 7.7407 7.7407 7.8080 7.8080 7.9742 7.9742 10.9388 10.9388 10.9762 10.9762 11.7768 11.7768 12.1538 12.1538 k = 0.8105-0.4031-0.9444 ( 3912 PWs) bands (ev): -18.7281 -18.7281 -18.7158 -18.7158 -7.9839 -7.9839 -5.8726 -5.8726 -5.5920 -5.5920 -4.4015 -4.4015 -3.8343 -3.8343 -3.5439 -3.5439 -3.3537 -3.3537 -1.6036 -1.6036 3.4673 3.4673 3.5571 3.5571 3.6261 3.6261 7.7332 7.7332 7.7945 7.7945 7.9733 7.9733 10.8916 10.8916 10.9209 10.9209 11.8826 11.8826 12.1891 12.1891 k = 0.8040-0.3919-0.9230 ( 3912 PWs) bands (ev): -18.7304 -18.7304 -18.7144 -18.7144 -7.9852 -7.9852 -5.8725 -5.8725 -5.5901 -5.5901 -4.3954 -4.3954 -3.8302 -3.8302 -3.5435 -3.5435 -3.3530 -3.3530 -1.6067 -1.6067 3.4584 3.4584 3.5659 3.5659 3.6387 3.6387 7.7244 7.7244 7.7805 7.7805 7.9715 7.9715 10.8430 10.8430 10.8672 10.8672 11.9889 11.9889 12.2228 12.2228 k = 0.7976-0.3808-0.9017 ( 3914 PWs) bands (ev): -18.7330 -18.7330 -18.7133 -18.7133 -7.9867 -7.9867 -5.8722 -5.8722 -5.5878 -5.5878 -4.3881 -4.3881 -3.8259 -3.8259 -3.5427 -3.5427 -3.3514 -3.3514 -1.6100 -1.6100 3.4505 3.4505 3.5739 3.5739 3.6529 3.6529 7.7147 7.7147 7.7663 7.7663 7.9688 7.9688 10.7910 10.7910 10.8186 10.8186 12.0937 12.0937 12.2545 12.2545 k = 0.7911-0.3696-0.8803 ( 3914 PWs) bands (ev): -18.7357 -18.7357 -18.7122 -18.7122 -7.9884 -7.9884 -5.8715 -5.8715 -5.5853 -5.5853 -4.3797 -4.3797 -3.8214 -3.8214 -3.5415 -3.5415 -3.3488 -3.3488 -1.6134 -1.6134 3.4441 3.4441 3.5809 3.5809 3.6685 3.6685 7.7043 7.7043 7.7522 7.7522 7.9654 7.9654 10.7355 10.7355 10.7762 10.7762 12.1940 12.1940 12.2849 12.2849 k = 0.7846-0.3584-0.8589 ( 3916 PWs) bands (ev): -18.7386 -18.7386 -18.7112 -18.7112 -7.9904 -7.9904 -5.8705 -5.8705 -5.5823 -5.5823 -4.3705 -4.3705 -3.8168 -3.8168 -3.5398 -3.5398 -3.3452 -3.3452 -1.6167 -1.6167 3.4391 3.4391 3.5867 3.5867 3.6852 3.6852 7.6934 7.6934 7.7381 7.7381 7.9612 7.9612 10.6787 10.6787 10.7384 10.7384 12.2766 12.2766 12.3251 12.3251 k = 0.7781-0.3472-0.8376 ( 3916 PWs) bands (ev): -18.7416 -18.7416 -18.7104 -18.7104 -7.9926 -7.9926 -5.8691 -5.8691 -5.5789 -5.5789 -4.3604 -4.3604 -3.8120 -3.8120 -3.5375 -3.5375 -3.3407 -3.3407 -1.6200 -1.6200 3.4357 3.4357 3.5915 3.5915 3.7028 3.7028 7.6824 7.6824 7.7241 7.7241 7.9563 7.9563 10.6222 10.6222 10.7043 10.7043 12.3122 12.3122 12.4020 12.4020 k = 0.7717-0.3360-0.8162 ( 3910 PWs) bands (ev): -18.7449 -18.7449 -18.7098 -18.7098 -7.9950 -7.9950 -5.8673 -5.8673 -5.5750 -5.5750 -4.3498 -4.3498 -3.8070 -3.8070 -3.5346 -3.5346 -3.3352 -3.3352 -1.6230 -1.6230 3.4340 3.4340 3.5954 3.5954 3.7210 3.7210 7.6714 7.6714 7.7104 7.7104 7.9510 7.9510 10.5666 10.5666 10.6738 10.6738 12.3284 12.3284 12.4859 12.4859 k = 0.7652-0.3248-0.7948 ( 3906 PWs) bands (ev): -18.7483 -18.7483 -18.7092 -18.7092 -7.9976 -7.9976 -5.8650 -5.8650 -5.5707 -5.5707 -4.3387 -4.3387 -3.8018 -3.8018 -3.5310 -3.5310 -3.3289 -3.3289 -1.6257 -1.6257 3.4339 3.4339 3.5983 3.5983 3.7396 3.7396 7.6607 7.6607 7.6968 7.6968 7.9453 7.9453 10.5125 10.5125 10.6469 10.6469 12.3366 12.3366 12.5629 12.5629 k = 0.7587-0.3136-0.7735 ( 3914 PWs) bands (ev): -18.7519 -18.7519 -18.7088 -18.7088 -8.0005 -8.0005 -5.8622 -5.8622 -5.5657 -5.5657 -4.3272 -4.3272 -3.7963 -3.7963 -3.5267 -3.5267 -3.3219 -3.3219 -1.6280 -1.6280 3.4354 3.4354 3.6003 3.6003 3.7585 3.7585 7.6505 7.6505 7.6834 7.6834 7.9392 7.9392 10.4602 10.4602 10.6236 10.6236 12.3378 12.3378 12.6297 12.6297 k = 0.7523-0.3024-0.7521 ( 3912 PWs) bands (ev): -18.7556 -18.7556 -18.7086 -18.7086 -8.0036 -8.0036 -5.8591 -5.8591 -5.5602 -5.5602 -4.3157 -4.3157 -3.7904 -3.7904 -3.5216 -3.5216 -3.3140 -3.3140 -1.6300 -1.6300 3.4387 3.4387 3.6014 3.6014 3.7775 3.7775 7.6410 7.6410 7.6701 7.6701 7.9329 7.9329 10.4101 10.4101 10.6038 10.6038 12.3321 12.3321 12.6843 12.6843 k = 0.7458-0.2912-0.7308 ( 3914 PWs) bands (ev): -18.7595 -18.7595 -18.7085 -18.7085 -8.0068 -8.0068 -5.8555 -5.8555 -5.5540 -5.5540 -4.3041 -4.3041 -3.7840 -3.7840 -3.5157 -3.5157 -3.3055 -3.3055 -1.6315 -1.6315 3.4435 3.4435 3.6016 3.6016 3.7966 3.7966 7.6320 7.6320 7.6571 7.6571 7.9264 7.9264 10.3625 10.3625 10.5878 10.5878 12.3194 12.3194 12.7254 12.7254 k = 0.7393-0.2800-0.7094 ( 3908 PWs) bands (ev): -18.7635 -18.7635 -18.7086 -18.7086 -8.0103 -8.0103 -5.8515 -5.8515 -5.5471 -5.5471 -4.2928 -4.2928 -3.7770 -3.7770 -3.5091 -3.5091 -3.2963 -3.2963 -1.6325 -1.6325 3.4500 3.4500 3.6010 3.6010 3.8156 3.8156 7.6233 7.6233 7.6446 7.6446 7.9196 7.9196 10.3177 10.3177 10.5754 10.5754 12.2999 12.2999 12.7524 12.7524 k = 0.7329-0.2688-0.6880 ( 3906 PWs) bands (ev): -18.7677 -18.7677 -18.7088 -18.7088 -8.0139 -8.0139 -5.8472 -5.8472 -5.5395 -5.5395 -4.2817 -4.2817 -3.7693 -3.7693 -3.5016 -3.5016 -3.2866 -3.2866 -1.6331 -1.6331 3.4582 3.4582 3.5994 3.5994 3.8345 3.8345 7.6144 7.6144 7.6333 7.6333 7.9127 7.9127 10.2760 10.2760 10.5667 10.5667 12.2738 12.2738 12.7661 12.7661 k = 0.7264-0.2576-0.6667 ( 3908 PWs) bands (ev): -18.7721 -18.7721 -18.7092 -18.7092 -8.0177 -8.0177 -5.8426 -5.8426 -5.5311 -5.5311 -4.2711 -4.2711 -3.7606 -3.7606 -3.4935 -3.4935 -3.2764 -3.2764 -1.6332 -1.6332 3.4678 3.4678 3.5971 3.5971 3.8531 3.8531 7.6039 7.6039 7.6243 7.6243 7.9055 7.9055 10.2376 10.2376 10.5617 10.5617 12.2414 12.2414 12.7682 12.7682 k = 0.7199-0.2464-0.6453 ( 3906 PWs) bands (ev): -18.7765 -18.7765 -18.7097 -18.7097 -8.0216 -8.0216 -5.8377 -5.8377 -5.5219 -5.5219 -4.2610 -4.2610 -3.7510 -3.7510 -3.4847 -3.4847 -3.2657 -3.2657 -1.6329 -1.6329 3.4790 3.4790 3.5940 3.5940 3.8715 3.8715 7.5914 7.5914 7.6181 7.6181 7.8980 7.8980 10.2029 10.2029 10.5605 10.5605 12.2035 12.2035 12.7608 12.7608 k = 0.7135-0.2353-0.6239 ( 3910 PWs) bands (ev): -18.7811 -18.7811 -18.7103 -18.7103 -8.0257 -8.0257 -5.8327 -5.8327 -5.5119 -5.5119 -4.2516 -4.2516 -3.7401 -3.7401 -3.4753 -3.4753 -3.2546 -3.2546 -1.6321 -1.6321 3.4915 3.4915 3.5903 3.5903 3.8895 3.8895 7.5773 7.5773 7.6140 7.6140 7.8901 7.8901 10.1719 10.1719 10.5629 10.5629 12.1607 12.1607 12.7466 12.7466 k = 0.7070-0.2241-0.6026 ( 3900 PWs) bands (ev): -18.7857 -18.7857 -18.7111 -18.7111 -8.0299 -8.0299 -5.8277 -5.8277 -5.5011 -5.5011 -4.2428 -4.2428 -3.7280 -3.7280 -3.4654 -3.4654 -3.2432 -3.2432 -1.6310 -1.6310 3.5054 3.5054 3.5862 3.5862 3.9071 3.9071 7.5620 7.5620 7.6115 7.6115 7.8818 7.8818 10.1450 10.1450 10.5690 10.5690 12.1138 12.1138 12.7275 12.7275 k = 0.7005-0.2129-0.5812 ( 3900 PWs) bands (ev): -18.7905 -18.7905 -18.7120 -18.7120 -8.0342 -8.0342 -5.8226 -5.8226 -5.4893 -5.4893 -4.2347 -4.2347 -3.7146 -3.7146 -3.4549 -3.4549 -3.2316 -3.2316 -1.6297 -1.6297 3.5200 3.5200 3.5820 3.5820 3.9244 3.9244 7.5457 7.5457 7.6101 7.6101 7.8729 7.8729 10.1223 10.1223 10.5787 10.5787 12.0637 12.0637 12.7054 12.7054 k = 0.6941-0.2017-0.5598 ( 3890 PWs) bands (ev): -18.7953 -18.7953 -18.7130 -18.7130 -8.0387 -8.0387 -5.8175 -5.8175 -5.4768 -5.4768 -4.2274 -4.2274 -3.6997 -3.6997 -3.4440 -3.4440 -3.2197 -3.2197 -1.6281 -1.6281 3.5346 3.5346 3.5787 3.5787 3.9412 3.9412 7.5284 7.5284 7.6096 7.6096 7.8634 7.8634 10.1039 10.1039 10.5920 10.5920 12.0112 12.0112 12.6813 12.6813 k = 0.6876-0.1905-0.5385 ( 3890 PWs) bands (ev): -18.8002 -18.8002 -18.7142 -18.7142 -8.0432 -8.0432 -5.8126 -5.8126 -5.4634 -5.4634 -4.2207 -4.2207 -3.6835 -3.6835 -3.4326 -3.4326 -3.2077 -3.2077 -1.6263 -1.6263 3.5459 3.5459 3.5798 3.5798 3.9575 3.9575 7.5101 7.5101 7.6098 7.6098 7.8531 7.8531 10.0900 10.0900 10.6088 10.6088 11.9575 11.9575 12.6561 12.6561 k = 0.6811-0.1793-0.5171 ( 3900 PWs) bands (ev): -18.8051 -18.8051 -18.7154 -18.7154 -8.0478 -8.0478 -5.8079 -5.8079 -5.4491 -5.4491 -4.2146 -4.2146 -3.6659 -3.6659 -3.4209 -3.4209 -3.1957 -3.1957 -1.6246 -1.6246 3.5487 3.5487 3.5901 3.5901 3.9733 3.9733 7.4906 7.4906 7.6105 7.6105 7.8419 7.8419 10.0806 10.0806 10.6290 10.6290 11.9033 11.9033 12.6299 12.6299 k = 0.6747-0.1681-0.4957 ( 3904 PWs) bands (ev): -18.8100 -18.8100 -18.7168 -18.7168 -8.0525 -8.0525 -5.8034 -5.8034 -5.4342 -5.4342 -4.2091 -4.2091 -3.6469 -3.6469 -3.4089 -3.4089 -3.1836 -3.1836 -1.6230 -1.6230 3.5454 3.5454 3.6077 3.6077 3.9886 3.9886 7.4699 7.4699 7.6114 7.6114 7.8299 7.8299 10.0759 10.0759 10.6525 10.6525 11.8498 11.8498 12.6014 12.6014 k = 0.6682-0.1569-0.4744 ( 3900 PWs) bands (ev): -18.8150 -18.8150 -18.7182 -18.7182 -8.0572 -8.0572 -5.7993 -5.7993 -5.4185 -5.4185 -4.2040 -4.2040 -3.6266 -3.6266 -3.3966 -3.3966 -3.1715 -3.1715 -1.6215 -1.6215 3.5397 3.5397 3.6285 3.6285 4.0034 4.0034 7.4478 7.4478 7.6124 7.6124 7.8169 7.8169 10.0757 10.0757 10.6792 10.6792 11.7976 11.7976 12.5660 12.5660 k = 0.6617-0.1457-0.4530 ( 3908 PWs) bands (ev): -18.8200 -18.8200 -18.7197 -18.7197 -8.0619 -8.0619 -5.7954 -5.7954 -5.4022 -5.4022 -4.1993 -4.1993 -3.6052 -3.6052 -3.3840 -3.3840 -3.1596 -3.1596 -1.6204 -1.6204 3.5333 3.5333 3.6512 3.6512 4.0176 4.0176 7.4242 7.4242 7.6133 7.6133 7.8029 7.8029 10.0801 10.0801 10.7088 10.7088 11.7478 11.7478 12.5209 12.5209 k = 0.6552-0.1345-0.4316 ( 3912 PWs) bands (ev): -18.8249 -18.8249 -18.7213 -18.7213 -8.0667 -8.0667 -5.7920 -5.7920 -5.3853 -5.3853 -4.1948 -4.1948 -3.5826 -3.5826 -3.3711 -3.3711 -3.1478 -3.1478 -1.6197 -1.6197 3.5267 3.5267 3.6752 3.6752 4.0312 4.0312 7.3991 7.3991 7.6138 7.6138 7.7880 7.7880 10.0891 10.0891 10.7412 10.7412 11.7010 11.7010 12.4719 12.4719 k = 0.6488-0.1233-0.4103 ( 3912 PWs) bands (ev): -18.8298 -18.8298 -18.7229 -18.7229 -8.0714 -8.0714 -5.7889 -5.7889 -5.3681 -5.3681 -4.1906 -4.1906 -3.5590 -3.5590 -3.3581 -3.3581 -3.1362 -3.1362 -1.6196 -1.6196 3.5201 3.5201 3.7003 3.7003 4.0443 4.0443 7.3724 7.3724 7.6138 7.6138 7.7721 7.7721 10.1024 10.1024 10.7761 10.7761 11.6580 11.6580 12.4230 12.4230 k = 0.6423-0.1121-0.3889 ( 3920 PWs) bands (ev): -18.8346 -18.8346 -18.7246 -18.7246 -8.0761 -8.0761 -5.7861 -5.7861 -5.3504 -5.3504 -4.1865 -4.1865 -3.5345 -3.5345 -3.3448 -3.3448 -3.1248 -3.1248 -1.6201 -1.6201 3.5137 3.5137 3.7263 3.7263 4.0569 4.0569 7.3441 7.3441 7.6132 7.6132 7.7554 7.7554 10.1199 10.1199 10.8131 10.8131 11.6193 11.6193 12.3753 12.3753 k = 0.6358-0.1009-0.3675 ( 3922 PWs) bands (ev): -18.8394 -18.8394 -18.7263 -18.7263 -8.0808 -8.0808 -5.7838 -5.7838 -5.3326 -5.3326 -4.1824 -4.1824 -3.5093 -3.5093 -3.3314 -3.3314 -3.1137 -3.1137 -1.6214 -1.6214 3.5077 3.5077 3.7530 3.7530 4.0689 4.0689 7.3141 7.3141 7.6117 7.6117 7.7379 7.7379 10.1415 10.1415 10.8521 10.8521 11.5854 11.5854 12.3295 12.3295 k = 0.6294-0.0898-0.3462 ( 3928 PWs) bands (ev): -18.8441 -18.8441 -18.7280 -18.7280 -8.0854 -8.0854 -5.7819 -5.7819 -5.3146 -5.3146 -4.1783 -4.1783 -3.4834 -3.4834 -3.3177 -3.3177 -3.1029 -3.1029 -1.6235 -1.6235 3.5021 3.5021 3.7803 3.7803 4.0804 4.0804 7.2825 7.2825 7.6092 7.6092 7.7199 7.7199 10.1669 10.1669 10.8923 10.8923 11.5567 11.5567 12.2857 12.2857 k = 0.6229-0.0786-0.3248 ( 3934 PWs) bands (ev): -18.8487 -18.8487 -18.7298 -18.7298 -8.0900 -8.0900 -5.7803 -5.7803 -5.2967 -5.2967 -4.1743 -4.1743 -3.4571 -3.4571 -3.3038 -3.3038 -3.0925 -3.0925 -1.6266 -1.6266 3.4971 3.4971 3.8080 3.8080 4.0914 4.0914 7.2494 7.2494 7.6057 7.6057 7.7015 7.7015 10.1958 10.1958 10.9334 10.9334 11.5333 11.5333 12.2439 12.2439 k = 0.6164-0.0674-0.3034 ( 3934 PWs) bands (ev): -18.8532 -18.8532 -18.7315 -18.7315 -8.0944 -8.0944 -5.7790 -5.7790 -5.2789 -5.2789 -4.1702 -4.1702 -3.4305 -3.4305 -3.2896 -3.2896 -3.0825 -3.0825 -1.6306 -1.6306 3.4927 3.4927 3.8360 3.8360 4.1019 4.1019 7.2149 7.2149 7.6011 7.6011 7.6828 7.6828 10.2278 10.2278 10.9747 10.9747 11.5155 11.5155 12.2041 12.2041 k = 0.6100-0.0562-0.2821 ( 3934 PWs) bands (ev): -18.8575 -18.8575 -18.7333 -18.7333 -8.0988 -8.0988 -5.7781 -5.7781 -5.2614 -5.2614 -4.1660 -4.1660 -3.4039 -3.4039 -3.2752 -3.2752 -3.0729 -3.0729 -1.6357 -1.6357 3.4889 3.4889 3.8640 3.8640 4.1119 4.1119 7.1791 7.1791 7.5954 7.5954 7.6641 7.6641 10.2627 10.2627 11.0152 11.0152 11.5032 11.5032 12.1658 12.1658 k = 0.6035-0.0450-0.2607 ( 3934 PWs) bands (ev): -18.8616 -18.8616 -18.7350 -18.7350 -8.1030 -8.1030 -5.7775 -5.7775 -5.2442 -5.2442 -4.1618 -4.1618 -3.3775 -3.3775 -3.2604 -3.2604 -3.0638 -3.0638 -1.6417 -1.6417 3.4859 3.4859 3.8919 3.8919 4.1214 4.1214 7.1424 7.1424 7.5886 7.5886 7.6455 7.6455 10.3001 10.3001 11.0541 11.0541 11.4962 11.4962 12.1285 12.1285 k = 0.5970-0.0338-0.2393 ( 3938 PWs) bands (ev): -18.8657 -18.8657 -18.7366 -18.7366 -8.1071 -8.1071 -5.7772 -5.7772 -5.2276 -5.2276 -4.1576 -4.1576 -3.3516 -3.3516 -3.2452 -3.2452 -3.0551 -3.0551 -1.6488 -1.6488 3.4835 3.4835 3.9195 3.9195 4.1306 4.1306 7.1050 7.1050 7.5807 7.5807 7.6272 7.6272 10.3394 10.3394 11.0902 11.0902 11.4944 11.4944 12.0912 12.0912 k = 0.5906-0.0226-0.2180 ( 3938 PWs) bands (ev): -18.8695 -18.8695 -18.7383 -18.7383 -8.1110 -8.1110 -5.7771 -5.7771 -5.2115 -5.2115 -4.1534 -4.1534 -3.3266 -3.3266 -3.2293 -3.2293 -3.0470 -3.0470 -1.6569 -1.6569 3.4818 3.4818 3.9466 3.9466 4.1393 4.1393 7.0672 7.0672 7.5719 7.5719 7.6094 7.6094 10.3803 10.3803 11.1224 11.1224 11.4973 11.4973 12.0538 12.0538 k = 0.5841-0.0114-0.1966 ( 3938 PWs) bands (ev): -18.8731 -18.8731 -18.7398 -18.7398 -8.1147 -8.1147 -5.7772 -5.7772 -5.1962 -5.1962 -4.1493 -4.1493 -3.3029 -3.3029 -3.2127 -3.2127 -3.0393 -3.0393 -1.6658 -1.6658 3.4808 3.4808 3.9729 3.9729 4.1478 4.1478 7.0295 7.0295 7.5623 7.5623 7.5922 7.5922 10.4222 10.4222 11.1492 11.1492 11.5044 11.5044 12.0163 12.0163 k = 0.5776-0.0002-0.1753 ( 3938 PWs) bands (ev): -18.8765 -18.8765 -18.7413 -18.7413 -8.1182 -8.1182 -5.7774 -5.7774 -5.1816 -5.1816 -4.1452 -4.1452 -3.2810 -3.2810 -3.1953 -3.1953 -3.0322 -3.0322 -1.6755 -1.6755 3.4803 3.4803 3.9982 3.9982 4.1559 4.1559 6.9922 6.9922 7.5521 7.5521 7.5758 7.5758 10.4646 10.4646 11.1698 11.1698 11.5154 11.5154 11.9798 11.9798 k = 0.5712 0.0110-0.1539 ( 3942 PWs) bands (ev): -18.8797 -18.8797 -18.7427 -18.7427 -8.1215 -8.1215 -5.7778 -5.7778 -5.1679 -5.1679 -4.1412 -4.1412 -3.2611 -3.2611 -3.1769 -3.1769 -3.0255 -3.0255 -1.6858 -1.6858 3.4804 3.4804 4.0223 4.0223 4.1637 4.1637 6.9558 6.9558 7.5414 7.5414 7.5603 7.5603 10.5069 10.5069 11.1834 11.1834 11.5296 11.5296 11.9457 11.9457 k = 0.5647 0.0222-0.1325 ( 3938 PWs) bands (ev): -18.8827 -18.8827 -18.7440 -18.7440 -8.1245 -8.1245 -5.7783 -5.7783 -5.1552 -5.1552 -4.1374 -4.1374 -3.2435 -3.2435 -3.1578 -3.1578 -3.0194 -3.0194 -1.6965 -1.6965 3.4810 3.4810 4.0448 4.0448 4.1714 4.1714 6.9207 6.9207 7.5305 7.5305 7.5458 7.5458 10.5484 10.5484 11.1901 11.1901 11.5463 11.5463 11.9150 11.9150 k = 0.5582 0.0334-0.1112 ( 3948 PWs) bands (ev): -18.8854 -18.8854 -18.7453 -18.7453 -8.1274 -8.1274 -5.7789 -5.7789 -5.1435 -5.1435 -4.1338 -4.1338 -3.2281 -3.2281 -3.1384 -3.1384 -3.0137 -3.0137 -1.7075 -1.7075 3.4819 3.4819 4.0654 4.0654 4.1790 4.1790 6.8873 6.8873 7.5197 7.5197 7.5324 7.5324 10.5886 10.5886 11.1902 11.1902 11.5652 11.5652 11.8880 11.8880 k = 0.5517 0.0446-0.0898 ( 3952 PWs) bands (ev): -18.8878 -18.8878 -18.7464 -18.7464 -8.1299 -8.1299 -5.7795 -5.7795 -5.1329 -5.1329 -4.1305 -4.1305 -3.2146 -3.2146 -3.1194 -3.1194 -3.0085 -3.0085 -1.7184 -1.7184 3.4831 3.4831 4.0839 4.0839 4.1866 4.1866 6.8561 6.8561 7.5091 7.5091 7.5202 7.5202 10.6266 10.6266 11.1851 11.1851 11.5855 11.5855 11.8649 11.8649 k = 0.5453 0.0557-0.0684 ( 3956 PWs) bands (ev): -18.8900 -18.8900 -18.7474 -18.7474 -8.1322 -8.1322 -5.7801 -5.7801 -5.1234 -5.1234 -4.1274 -4.1274 -3.2030 -3.2030 -3.1012 -3.1012 -3.0037 -3.0037 -1.7290 -1.7290 3.4844 3.4844 4.1000 4.1000 4.1940 4.1940 6.8275 6.8275 7.4990 7.4990 7.5092 7.5092 10.6619 10.6619 11.1762 11.1762 11.6071 11.6071 11.8453 11.8453 k = 0.5388 0.0669-0.0471 ( 3956 PWs) bands (ev): -18.8919 -18.8919 -18.7483 -18.7483 -8.1342 -8.1342 -5.7807 -5.7807 -5.1151 -5.1151 -4.1247 -4.1247 -3.1931 -3.1931 -3.0846 -3.0846 -2.9993 -2.9993 -1.7391 -1.7391 3.4858 3.4858 4.1137 4.1137 4.2014 4.2014 6.8018 6.8018 7.4897 7.4897 7.4997 7.4997 10.6938 10.6938 11.1652 11.1652 11.6296 11.6296 11.8292 11.8292 k = 0.5323 0.0781-0.0257 ( 3958 PWs) bands (ev): -18.8935 -18.8935 -18.7490 -18.7490 -8.1360 -8.1360 -5.7812 -5.7812 -5.1080 -5.1080 -4.1223 -4.1223 -3.1848 -3.1848 -3.0701 -3.0701 -2.9951 -2.9951 -1.7482 -1.7482 3.4872 3.4872 4.1248 4.1248 4.2084 4.2084 6.7794 6.7794 7.4814 7.4814 7.4915 7.4915 10.7217 10.7217 11.1534 11.1534 11.6530 11.6530 11.8160 11.8160 k = 0.5259 0.0893-0.0043 ( 3964 PWs) bands (ev): -18.8949 -18.8949 -18.7496 -18.7496 -8.1374 -8.1374 -5.7817 -5.7817 -5.1022 -5.1022 -4.1203 -4.1203 -3.1780 -3.1780 -3.0579 -3.0579 -2.9913 -2.9913 -1.7562 -1.7562 3.4885 3.4885 4.1335 4.1335 4.2148 4.2148 6.7607 6.7607 7.4742 7.4742 7.4847 7.4847 10.7451 10.7451 11.1421 11.1421 11.6771 11.6771 11.8057 11.8057 k = 0.5194 0.1005 0.0170 ( 3962 PWs) bands (ev): -18.8959 -18.8959 -18.7501 -18.7501 -8.1385 -8.1385 -5.7821 -5.7821 -5.0976 -5.0976 -4.1188 -4.1188 -3.1727 -3.1727 -3.0485 -3.0485 -2.9879 -2.9879 -1.7627 -1.7627 3.4896 3.4896 4.1400 4.1400 4.2203 4.2203 6.7459 6.7459 7.4684 7.4684 7.4794 7.4794 10.7636 10.7636 11.1324 11.1324 11.7018 11.7018 11.7981 11.7981 k = 0.5129 0.1117 0.0384 ( 3964 PWs) bands (ev): -18.8967 -18.8967 -18.7505 -18.7505 -8.1393 -8.1393 -5.7824 -5.7824 -5.0943 -5.0943 -4.1176 -4.1176 -3.1689 -3.1689 -3.0419 -3.0419 -2.9852 -2.9852 -1.7675 -1.7675 3.4904 3.4904 4.1444 4.1444 4.2245 4.2245 6.7351 6.7351 7.4642 7.4642 7.4757 7.4757 10.7770 10.7770 11.1249 11.1249 11.7261 11.7261 11.7934 11.7934 k = 0.5065 0.1229 0.0598 ( 3974 PWs) bands (ev): -18.8971 -18.8971 -18.7507 -18.7507 -8.1398 -8.1398 -5.7825 -5.7825 -5.0924 -5.0924 -4.1170 -4.1170 -3.1666 -3.1666 -3.0380 -3.0380 -2.9834 -2.9834 -1.7705 -1.7705 3.4909 3.4909 4.1470 4.1470 4.2271 4.2271 6.7286 6.7286 7.4616 7.4616 7.4734 7.4734 10.7850 10.7850 11.1202 11.1202 11.7473 11.7473 11.7929 11.7929 k = 0.5000 0.1341 0.0811 ( 3978 PWs) bands (ev): -18.8973 -18.8973 -18.7508 -18.7508 -8.1399 -8.1399 -5.7826 -5.7826 -5.0917 -5.0917 -4.1167 -4.1167 -3.1659 -3.1659 -3.0367 -3.0367 -2.9828 -2.9828 -1.7715 -1.7715 3.4910 3.4910 4.1479 4.1479 4.2280 4.2280 6.7264 6.7264 7.4608 7.4608 7.4726 7.4726 10.7877 10.7877 11.1186 11.1186 11.7568 11.7568 11.7964 11.7964 k = 0.5000 0.1341 0.0811 ( 3978 PWs) bands (ev): -18.8973 -18.8973 -18.7508 -18.7508 -8.1399 -8.1399 -5.7826 -5.7826 -5.0917 -5.0917 -4.1167 -4.1167 -3.1659 -3.1659 -3.0367 -3.0367 -2.9828 -2.9828 -1.7715 -1.7715 3.4910 3.4910 4.1479 4.1479 4.2280 4.2280 6.7264 6.7264 7.4608 7.4608 7.4726 7.4726 10.7877 10.7877 11.1186 11.1186 11.7568 11.7568 11.7964 11.7964 k = 0.4762 0.1277 0.0773 ( 3975 PWs) bands (ev): -18.8973 -18.8973 -18.7507 -18.7507 -8.1401 -8.1401 -5.7819 -5.7819 -5.0921 -5.0921 -4.1165 -4.1165 -3.1659 -3.1659 -3.0367 -3.0367 -2.9837 -2.9837 -1.7710 -1.7710 3.4910 3.4910 4.1478 4.1478 4.2279 4.2279 6.7277 6.7277 7.4612 7.4612 7.4731 7.4731 10.7874 10.7874 11.1087 11.1087 11.7538 11.7538 11.7969 11.7969 k = 0.4524 0.1213 0.0734 ( 3963 PWs) bands (ev): -18.8974 -18.8974 -18.7506 -18.7506 -8.1406 -8.1406 -5.7798 -5.7798 -5.0931 -5.0931 -4.1160 -4.1160 -3.1658 -3.1658 -3.0368 -3.0368 -2.9864 -2.9864 -1.7694 -1.7694 3.4907 3.4907 4.1475 4.1475 4.2277 4.2277 6.7318 6.7318 7.4626 7.4626 7.4747 7.4747 10.7864 10.7864 11.0802 11.0802 11.7451 11.7451 11.7953 11.7953 k = 0.4286 0.1149 0.0695 ( 3963 PWs) bands (ev): -18.8976 -18.8976 -18.7504 -18.7504 -8.1414 -8.1414 -5.7764 -5.7764 -5.0948 -5.0948 -4.1151 -4.1151 -3.1658 -3.1658 -3.0368 -3.0368 -2.9907 -2.9907 -1.7668 -1.7668 3.4902 3.4902 4.1472 4.1472 4.2272 4.2272 6.7384 6.7384 7.4650 7.4650 7.4773 7.4773 10.7841 10.7841 11.0367 11.0367 11.7311 11.7311 11.7857 11.7857 k = 0.4048 0.1086 0.0657 ( 3964 PWs) bands (ev): -18.8979 -18.8979 -18.7501 -18.7501 -8.1425 -8.1425 -5.7718 -5.7718 -5.0972 -5.0972 -4.1138 -4.1138 -3.1657 -3.1657 -3.0369 -3.0369 -2.9967 -2.9967 -1.7633 -1.7633 3.4896 3.4896 4.1466 4.1466 4.2266 4.2266 6.7475 6.7475 7.4682 7.4682 7.4808 7.4808 10.7792 10.7792 10.9831 10.9831 11.7128 11.7128 11.7693 11.7693 k = 0.3810 0.1022 0.0618 ( 3961 PWs) bands (ev): -18.8982 -18.8982 -18.7498 -18.7498 -8.1439 -8.1439 -5.7659 -5.7659 -5.1003 -5.1003 -4.1123 -4.1123 -3.1656 -3.1656 -3.0370 -3.0370 -3.0042 -3.0042 -1.7590 -1.7590 3.4888 3.4888 4.1460 4.1460 4.2258 4.2258 6.7589 6.7589 7.4722 7.4722 7.4852 7.4852 10.7679 10.7679 10.9267 10.9267 11.6911 11.6911 11.7488 11.7488 k = 0.3571 0.0958 0.0580 ( 3961 PWs) bands (ev): -18.8986 -18.8986 -18.7494 -18.7494 -8.1456 -8.1456 -5.7589 -5.7589 -5.1039 -5.1039 -4.1104 -4.1104 -3.1655 -3.1655 -3.0371 -3.0371 -3.0129 -3.0129 -1.7540 -1.7540 3.4879 3.4879 4.1452 4.1452 4.2249 4.2249 6.7726 6.7726 7.4769 7.4769 7.4904 7.4904 10.7417 10.7417 10.8794 10.8794 11.6668 11.6668 11.7255 11.7255 k = 0.3333 0.0894 0.0541 ( 3940 PWs) bands (ev): -18.8990 -18.8990 -18.7489 -18.7489 -8.1474 -8.1474 -5.7510 -5.7510 -5.1081 -5.1081 -4.1083 -4.1083 -3.1654 -3.1654 -3.0372 -3.0372 -3.0227 -3.0227 -1.7484 -1.7484 3.4869 3.4869 4.1443 4.1443 4.2239 4.2239 6.7882 6.7882 7.4822 7.4822 7.4963 7.4963 10.6923 10.6923 10.8519 10.8519 11.6411 11.6411 11.7004 11.7004 k = 0.3095 0.0830 0.0502 ( 3943 PWs) bands (ev): -18.8994 -18.8994 -18.7485 -18.7485 -8.1494 -8.1494 -5.7422 -5.7422 -5.1128 -5.1128 -4.1059 -4.1059 -3.1652 -3.1652 -3.0374 -3.0374 -3.0334 -3.0334 -1.7424 -1.7424 3.4858 3.4858 4.1433 4.1433 4.2228 4.2228 6.8054 6.8054 7.4880 7.4880 7.5027 7.5027 10.6259 10.6259 10.8404 10.8404 11.6145 11.6145 11.6745 11.6745 k = 0.2857 0.0766 0.0464 ( 3931 PWs) bands (ev): -18.8999 -18.8999 -18.7480 -18.7480 -8.1515 -8.1515 -5.7327 -5.7327 -5.1179 -5.1179 -4.1034 -4.1034 -3.1651 -3.1651 -3.0446 -3.0446 -3.0375 -3.0375 -1.7361 -1.7361 3.4847 3.4847 4.1423 4.1423 4.2216 4.2216 6.8240 6.8240 7.4942 7.4942 7.5095 7.5095 10.5523 10.5523 10.8363 10.8363 11.5879 11.5879 11.6484 11.6484 k = 0.2619 0.0702 0.0425 ( 3931 PWs) bands (ev): -18.9004 -18.9004 -18.7474 -18.7474 -8.1537 -8.1537 -5.7227 -5.7227 -5.1234 -5.1234 -4.1007 -4.1007 -3.1649 -3.1649 -3.0562 -3.0562 -3.0377 -3.0377 -1.7296 -1.7296 3.4835 3.4835 4.1413 4.1413 4.2204 4.2204 6.8436 6.8436 7.5007 7.5007 7.5166 7.5166 10.4771 10.4771 10.8357 10.8357 11.5618 11.5618 11.6228 11.6228 k = 0.2381 0.0639 0.0386 ( 3925 PWs) bands (ev): -18.9009 -18.9009 -18.7469 -18.7469 -8.1559 -8.1559 -5.7124 -5.7124 -5.1292 -5.1292 -4.0979 -4.0979 -3.1647 -3.1647 -3.0679 -3.0679 -3.0379 -3.0379 -1.7232 -1.7232 3.4822 3.4822 4.1402 4.1402 4.2192 4.2192 6.8639 6.8639 7.5073 7.5073 7.5239 7.5239 10.4032 10.4032 10.8368 10.8368 11.5367 11.5367 11.5982 11.5982 k = 0.2143 0.0575 0.0348 ( 3931 PWs) bands (ev): -18.9014 -18.9014 -18.7464 -18.7464 -8.1580 -8.1580 -5.7020 -5.7020 -5.1351 -5.1351 -4.0951 -4.0951 -3.1646 -3.1646 -3.0795 -3.0795 -3.0380 -3.0380 -1.7170 -1.7170 3.4810 3.4810 4.1392 4.1392 4.2180 4.2180 6.8843 6.8843 7.5138 7.5138 7.5310 7.5310 10.3324 10.3324 10.8389 10.8389 11.5130 11.5130 11.5750 11.5750 k = 0.1905 0.0511 0.0309 ( 3949 PWs) bands (ev): -18.9018 -18.9018 -18.7459 -18.7459 -8.1601 -8.1601 -5.6918 -5.6918 -5.1410 -5.1410 -4.0924 -4.0924 -3.1644 -3.1644 -3.0906 -3.0906 -3.0382 -3.0382 -1.7110 -1.7110 3.4799 3.4799 4.1381 4.1381 4.2168 4.2168 6.9044 6.9044 7.5201 7.5201 7.5380 7.5380 10.2658 10.2658 10.8415 10.8415 11.4911 11.4911 11.5534 11.5534 k = 0.1667 0.0447 0.0270 ( 3937 PWs) bands (ev): -18.9023 -18.9023 -18.7454 -18.7454 -8.1621 -8.1621 -5.6819 -5.6819 -5.1468 -5.1468 -4.0898 -4.0898 -3.1643 -3.1643 -3.1010 -3.1010 -3.0383 -3.0383 -1.7055 -1.7055 3.4788 3.4788 4.1372 4.1372 4.2157 4.2157 6.9237 6.9237 7.5261 7.5261 7.5446 7.5446 10.2045 10.2045 10.8444 10.8444 11.4712 11.4712 11.5339 11.5339 k = 0.1429 0.0383 0.0232 ( 3940 PWs) bands (ev): -18.9027 -18.9027 -18.7450 -18.7450 -8.1639 -8.1639 -5.6726 -5.6726 -5.1523 -5.1523 -4.0874 -4.0874 -3.1641 -3.1641 -3.1106 -3.1106 -3.0384 -3.0384 -1.7005 -1.7005 3.4778 3.4778 4.1363 4.1363 4.2147 4.2147 6.9418 6.9418 7.5316 7.5316 7.5507 7.5507 10.1495 10.1495 10.8473 10.8473 11.4535 11.4535 11.5166 11.5166 k = 0.1190 0.0319 0.0193 ( 3928 PWs) bands (ev): -18.9030 -18.9030 -18.7446 -18.7446 -8.1655 -8.1655 -5.6642 -5.6642 -5.1573 -5.1573 -4.0852 -4.0852 -3.1640 -3.1640 -3.1191 -3.1191 -3.0385 -3.0385 -1.6961 -1.6961 3.4769 3.4769 4.1356 4.1356 4.2138 4.2138 6.9581 6.9581 7.5366 7.5366 7.5561 7.5561 10.1016 10.1016 10.8500 10.8500 11.4383 11.4383 11.5017 11.5017 k = 0.0952 0.0255 0.0155 ( 3922 PWs) bands (ev): -18.9033 -18.9033 -18.7443 -18.7443 -8.1668 -8.1668 -5.6570 -5.6570 -5.1618 -5.1618 -4.0833 -4.0833 -3.1639 -3.1639 -3.1263 -3.1263 -3.0386 -3.0386 -1.6923 -1.6923 3.4762 3.4762 4.1349 4.1349 4.2131 4.2131 6.9722 6.9722 7.5408 7.5408 7.5607 7.5607 10.0613 10.0613 10.8525 10.8525 11.4256 11.4256 11.4893 11.4893 k = 0.0714 0.0192 0.0116 ( 3922 PWs) bands (ev): -18.9035 -18.9035 -18.7441 -18.7441 -8.1679 -8.1679 -5.6510 -5.6510 -5.1654 -5.1654 -4.0818 -4.0818 -3.1638 -3.1638 -3.1321 -3.1321 -3.0387 -3.0387 -1.6894 -1.6894 3.4756 3.4756 4.1344 4.1344 4.2125 4.2125 6.9837 6.9837 7.5441 7.5441 7.5644 7.5644 10.0293 10.0293 10.8546 10.8546 11.4156 11.4156 11.4795 11.4795 k = 0.0476 0.0128 0.0077 ( 3907 PWs) bands (ev): -18.9037 -18.9037 -18.7439 -18.7439 -8.1687 -8.1687 -5.6466 -5.6466 -5.1682 -5.1682 -4.0806 -4.0806 -3.1638 -3.1638 -3.1363 -3.1363 -3.0388 -3.0388 -1.6872 -1.6872 3.4752 3.4752 4.1340 4.1340 4.2120 4.2120 6.9922 6.9922 7.5466 7.5466 7.5671 7.5671 10.0062 10.0062 10.8562 10.8562 11.4085 11.4085 11.4725 11.4725 k = 0.0238 0.0064 0.0039 ( 3919 PWs) bands (ev): -18.9038 -18.9038 -18.7438 -18.7438 -8.1691 -8.1691 -5.6440 -5.6440 -5.1698 -5.1698 -4.0799 -4.0799 -3.1637 -3.1637 -3.1389 -3.1389 -3.0388 -3.0388 -1.6859 -1.6859 3.4749 3.4749 4.1338 4.1338 4.2117 4.2117 6.9974 6.9974 7.5481 7.5481 7.5688 7.5688 9.9921 9.9921 10.8571 10.8571 11.4041 11.4041 11.4683 11.4683 k = 0.0000 0.0000 0.0000 ( 3919 PWs) bands (ev): -18.9038 -18.9038 -18.7437 -18.7437 -8.1693 -8.1693 -5.6430 -5.6430 -5.1704 -5.1704 -4.0797 -4.0797 -3.1637 -3.1637 -3.1398 -3.1398 -3.0388 -3.0388 -1.6855 -1.6855 3.4748 3.4748 4.1337 4.1337 4.2117 4.2117 6.9991 6.9991 7.5486 7.5486 7.5693 7.5693 9.9874 9.9874 10.8575 10.8575 11.4027 11.4027 11.4668 11.4668 k = 0.0000 0.0000 0.0000 ( 3919 PWs) bands (ev): -18.9038 -18.9038 -18.7437 -18.7437 -8.1693 -8.1693 -5.6430 -5.6430 -5.1704 -5.1704 -4.0797 -4.0797 -3.1637 -3.1637 -3.1398 -3.1398 -3.0388 -3.0388 -1.6855 -1.6855 3.4748 3.4748 4.1337 4.1337 4.2117 4.2117 6.9991 6.9991 7.5486 7.5486 7.5693 7.5693 9.9874 9.9874 10.8575 10.8575 11.4027 11.4027 11.4668 11.4668 k = 0.0064-0.0111-0.0213 ( 3921 PWs) bands (ev): -18.9037 -18.9037 -18.7437 -18.7437 -8.1691 -8.1691 -5.6434 -5.6434 -5.1708 -5.1708 -4.0800 -4.0800 -3.1667 -3.1667 -3.1379 -3.1379 -3.0395 -3.0395 -1.6852 -1.6852 3.4752 3.4752 4.1330 4.1330 4.2110 4.2110 7.0002 7.0002 7.5481 7.5481 7.5686 7.5686 9.9923 9.9923 10.8600 10.8600 11.3991 11.3991 11.4640 11.4640 k = 0.0129-0.0223-0.0426 ( 3919 PWs) bands (ev): -18.9032 -18.9032 -18.7435 -18.7435 -8.1684 -8.1684 -5.6445 -5.6445 -5.1721 -5.1721 -4.0810 -4.0810 -3.1739 -3.1739 -3.1341 -3.1341 -3.0415 -3.0415 -1.6844 -1.6844 3.4762 3.4762 4.1310 4.1310 4.2089 4.2089 7.0034 7.0034 7.5458 7.5458 7.5671 7.5671 10.0071 10.0071 10.8676 10.8676 11.3843 11.3843 11.4610 11.4610 k = 0.0193-0.0334-0.0639 ( 3917 PWs) bands (ev): -18.9025 -18.9025 -18.7431 -18.7431 -8.1672 -8.1672 -5.6464 -5.6464 -5.1743 -5.1743 -4.0825 -4.0825 -3.1836 -3.1836 -3.1301 -3.1301 -3.0447 -3.0447 -1.6831 -1.6831 3.4778 3.4778 4.1276 4.1276 4.2057 4.2057 7.0087 7.0087 7.5408 7.5408 7.5662 7.5662 10.0313 10.0313 10.8802 10.8802 11.3534 11.3534 11.4658 11.4658 k = 0.0258-0.0446-0.0851 ( 3907 PWs) bands (ev): -18.9014 -18.9014 -18.7427 -18.7427 -8.1656 -8.1656 -5.6489 -5.6489 -5.1773 -5.1773 -4.0846 -4.0846 -3.1949 -3.1949 -3.1268 -3.1268 -3.0490 -3.0490 -1.6813 -1.6813 3.4801 3.4801 4.1226 4.1226 4.2014 4.2014 7.0162 7.0162 7.5326 7.5326 7.5667 7.5667 10.0646 10.0646 10.8976 10.8976 11.3093 11.3093 11.4788 11.4788 k = 0.0322-0.0557-0.1064 ( 3915 PWs) bands (ev): -18.9000 -18.9000 -18.7421 -18.7421 -8.1635 -8.1635 -5.6522 -5.6522 -5.1812 -5.1812 -4.0874 -4.0874 -3.2077 -3.2077 -3.1244 -3.1244 -3.0542 -3.0542 -1.6791 -1.6791 3.4829 3.4829 4.1157 4.1157 4.1963 4.1963 7.0257 7.0257 7.5216 7.5216 7.5686 7.5686 10.1062 10.1062 10.9197 10.9197 11.2569 11.2569 11.4984 11.4984 k = 0.0387-0.0669-0.1277 ( 3915 PWs) bands (ev): -18.8983 -18.8983 -18.7414 -18.7414 -8.1610 -8.1610 -5.6561 -5.6561 -5.1860 -5.1860 -4.0906 -4.0906 -3.2219 -3.2219 -3.1233 -3.1233 -3.0601 -3.0601 -1.6764 -1.6764 3.4862 3.4862 4.1068 4.1068 4.1906 4.1906 7.0372 7.0372 7.5088 7.5088 7.5717 7.5717 10.1555 10.1555 10.9462 10.9462 11.1996 11.1996 11.5236 11.5236 k = 0.0451-0.0780-0.1490 ( 3921 PWs) bands (ev): -18.8964 -18.8964 -18.7406 -18.7406 -8.1581 -8.1581 -5.6607 -5.6607 -5.1916 -5.1916 -4.0944 -4.0944 -3.2374 -3.2374 -3.1236 -3.1236 -3.0662 -3.0662 -1.6735 -1.6735 3.4898 3.4898 4.0956 4.0956 4.1845 4.1845 7.0507 7.0507 7.4950 7.4950 7.5757 7.5757 10.2117 10.2117 10.9769 10.9769 11.1396 11.1396 11.5541 11.5541 k = 0.0516-0.0892-0.1703 ( 3915 PWs) bands (ev): -18.8942 -18.8942 -18.7397 -18.7397 -8.1547 -8.1547 -5.6659 -5.6659 -5.1981 -5.1981 -4.0986 -4.0986 -3.2541 -3.2541 -3.1256 -3.1256 -3.0722 -3.0722 -1.6702 -1.6702 3.4937 3.4937 4.0821 4.0821 4.1782 4.1782 7.0661 7.0661 7.4810 7.4810 7.5807 7.5807 10.2738 10.2738 11.0107 11.0107 11.0790 11.0790 11.5894 11.5894 k = 0.0580-0.1003-0.1916 ( 3919 PWs) bands (ev): -18.8917 -18.8917 -18.7387 -18.7387 -8.1510 -8.1510 -5.6716 -5.6716 -5.2055 -5.2055 -4.1033 -4.1033 -3.2721 -3.2721 -3.1297 -3.1297 -3.0775 -3.0775 -1.6668 -1.6668 3.4978 3.4978 4.0661 4.0661 4.1718 4.1718 7.0833 7.0833 7.4672 7.4672 7.5866 7.5866 10.3410 10.3410 11.0132 11.0132 11.0534 11.0534 11.6292 11.6292 k = 0.0644-0.1115-0.2128 ( 3923 PWs) bands (ev): -18.8889 -18.8889 -18.7375 -18.7375 -8.1469 -8.1469 -5.6779 -5.6779 -5.2137 -5.2137 -4.1083 -4.1083 -3.2913 -3.2913 -3.1359 -3.1359 -3.0821 -3.0821 -1.6631 -1.6631 3.5020 3.5020 4.0477 4.0477 4.1652 4.1652 7.1022 7.1022 7.4543 7.4543 7.5933 7.5933 10.4124 10.4124 10.9544 10.9544 11.0932 11.0932 11.6731 11.6731 k = 0.0709-0.1226-0.2341 ( 3919 PWs) bands (ev): -18.8859 -18.8859 -18.7363 -18.7363 -8.1425 -8.1425 -5.6846 -5.6846 -5.2228 -5.2228 -4.1136 -4.1136 -3.3117 -3.3117 -3.1440 -3.1440 -3.0858 -3.0858 -1.6594 -1.6594 3.5061 3.5061 4.0271 4.0271 4.1585 4.1585 7.1226 7.1226 7.4428 7.4428 7.6010 7.6010 10.4872 10.4872 10.8954 10.8954 11.1379 11.1379 11.7202 11.7202 k = 0.0773-0.1338-0.2554 ( 3919 PWs) bands (ev): -18.8826 -18.8826 -18.7350 -18.7350 -8.1378 -8.1378 -5.6917 -5.6917 -5.2326 -5.2326 -4.1192 -4.1192 -3.3331 -3.3331 -3.1536 -3.1536 -3.0890 -3.0890 -1.6555 -1.6555 3.5101 3.5101 4.0044 4.0044 4.1516 4.1516 7.1445 7.1445 7.4331 7.4331 7.6096 7.6096 10.5645 10.5645 10.8383 10.8383 11.1856 11.1856 11.7686 11.7686 k = 0.0838-0.1449-0.2767 ( 3921 PWs) bands (ev): -18.8791 -18.8791 -18.7337 -18.7337 -8.1328 -8.1328 -5.6992 -5.6992 -5.2433 -5.2433 -4.1250 -4.1250 -3.3556 -3.3556 -3.1644 -3.1644 -3.0918 -3.0918 -1.6517 -1.6517 3.5139 3.5139 3.9798 3.9798 4.1444 4.1444 7.1676 7.1676 7.4255 7.4255 7.6191 7.6191 10.6432 10.6432 10.7837 10.7837 11.2360 11.2360 11.8153 11.8153 k = 0.0902-0.1561-0.2980 ( 3925 PWs) bands (ev): -18.8754 -18.8754 -18.7323 -18.7323 -8.1275 -8.1275 -5.7069 -5.7069 -5.2548 -5.2548 -4.1310 -4.1310 -3.3791 -3.3791 -3.1760 -3.1760 -3.0946 -3.0946 -1.6479 -1.6479 3.5174 3.5174 3.9536 3.9536 4.1368 4.1368 7.1917 7.1917 7.4203 7.4203 7.6297 7.6297 10.7167 10.7167 10.7380 10.7380 11.2890 11.2890 11.8536 11.8536 k = 0.0967-0.1672-0.3193 ( 3923 PWs) bands (ev): -18.8715 -18.8715 -18.7308 -18.7308 -8.1220 -8.1220 -5.7149 -5.7149 -5.2669 -5.2669 -4.1371 -4.1371 -3.4034 -3.4034 -3.1881 -3.1881 -3.0975 -3.0975 -1.6442 -1.6442 3.5205 3.5205 3.9259 3.9259 4.1288 4.1288 7.2167 7.2167 7.4176 7.4176 7.6413 7.6413 10.6812 10.6812 10.8045 10.8045 11.3444 11.3444 11.8725 11.8725 k = 0.1031-0.1784-0.3405 ( 3923 PWs) bands (ev): -18.8674 -18.8674 -18.7293 -18.7293 -8.1163 -8.1163 -5.7230 -5.7230 -5.2798 -5.2798 -4.1433 -4.1433 -3.4285 -3.4285 -3.2005 -3.2005 -3.1005 -3.1005 -1.6405 -1.6405 3.5233 3.5233 3.8969 3.8969 4.1203 4.1203 7.2422 7.2422 7.4176 7.4176 7.6539 7.6539 10.6360 10.6360 10.8834 10.8834 11.4018 11.4018 11.8622 11.8622 k = 0.1095-0.1895-0.3618 ( 3921 PWs) bands (ev): -18.8631 -18.8631 -18.7277 -18.7277 -8.1105 -8.1105 -5.7312 -5.7312 -5.2933 -5.2933 -4.1495 -4.1495 -3.4542 -3.4542 -3.2132 -3.2132 -3.1038 -3.1038 -1.6370 -1.6370 3.5255 3.5255 3.8670 3.8670 4.1113 4.1113 7.2680 7.2680 7.4202 7.4202 7.6676 7.6676 10.5942 10.5942 10.9610 10.9610 11.4610 11.4610 11.8261 11.8261 k = 0.1160-0.2007-0.3831 ( 3929 PWs) bands (ev): -18.8587 -18.8587 -18.7262 -18.7262 -8.1045 -8.1045 -5.7395 -5.7395 -5.3074 -5.3074 -4.1556 -4.1556 -3.4804 -3.4804 -3.2259 -3.2259 -3.1073 -3.1073 -1.6335 -1.6335 3.5273 3.5273 3.8364 3.8364 4.1018 4.1018 7.2939 7.2939 7.4256 7.4256 7.6824 7.6824 10.5562 10.5562 11.0364 11.0364 11.5209 11.5209 11.7767 11.7767 k = 0.1224-0.2118-0.4044 ( 3935 PWs) bands (ev): -18.8541 -18.8541 -18.7246 -18.7246 -8.0984 -8.0984 -5.7476 -5.7476 -5.3221 -5.3221 -4.1618 -4.1618 -3.5070 -3.5070 -3.2387 -3.2387 -3.1112 -3.1112 -1.6302 -1.6302 3.5286 3.5286 3.8052 3.8052 4.0917 4.0917 7.3196 7.3196 7.4336 7.4336 7.6983 7.6983 10.5221 10.5221 11.1088 11.1088 11.5776 11.5776 11.7266 11.7266 k = 0.1289-0.2230-0.4257 ( 3927 PWs) bands (ev): -18.8494 -18.8494 -18.7230 -18.7230 -8.0923 -8.0923 -5.7557 -5.7557 -5.3372 -5.3372 -4.1680 -4.1680 -3.5339 -3.5339 -3.2514 -3.2514 -3.1155 -3.1155 -1.6271 -1.6271 3.5294 3.5294 3.7738 3.7738 4.0810 4.0810 7.3448 7.3448 7.4441 7.4441 7.7152 7.7152 10.4922 10.4922 11.1770 11.1770 11.6075 11.6075 11.7046 11.7046 k = 0.1353-0.2341-0.4470 ( 3927 PWs) bands (ev): -18.8446 -18.8446 -18.7214 -18.7214 -8.0861 -8.0861 -5.7636 -5.7636 -5.3526 -5.3526 -4.1740 -4.1740 -3.5609 -3.5609 -3.2641 -3.2641 -3.1201 -3.1201 -1.6241 -1.6241 3.5296 3.5296 3.7425 3.7425 4.0698 4.0698 7.3695 7.3695 7.4569 7.4569 7.7332 7.7332 10.4665 10.4665 11.2388 11.2388 11.5789 11.5789 11.7462 11.7462 k = 0.1418-0.2453-0.4682 ( 3925 PWs) bands (ev): -18.8397 -18.8397 -18.7199 -18.7199 -8.0800 -8.0800 -5.7713 -5.7713 -5.3684 -5.3684 -4.1801 -4.1801 -3.5878 -3.5878 -3.2766 -3.2766 -3.1251 -3.1251 -1.6212 -1.6212 3.5294 3.5294 3.7114 3.7114 4.0580 4.0580 7.3936 7.3936 7.4716 7.4716 7.7520 7.7520 10.4451 10.4451 11.2898 11.2898 11.5387 11.5387 11.8099 11.8099 k = 0.1482-0.2564-0.4895 ( 3925 PWs) bands (ev): -18.8347 -18.8347 -18.7184 -18.7184 -8.0738 -8.0738 -5.7786 -5.7786 -5.3843 -5.3843 -4.1861 -4.1861 -3.6146 -3.6146 -3.2890 -3.2890 -3.1304 -3.1304 -1.6185 -1.6185 3.5286 3.5286 3.6808 3.6808 4.0457 4.0457 7.4169 7.4169 7.4881 7.4881 7.7716 7.7716 10.4281 10.4281 11.3192 11.3192 11.5148 11.5148 11.8784 11.8784 k = 0.1547-0.2676-0.5108 ( 3923 PWs) bands (ev): -18.8296 -18.8296 -18.7170 -18.7170 -8.0678 -8.0678 -5.7857 -5.7857 -5.4004 -5.4004 -4.1921 -4.1921 -3.6410 -3.6410 -3.3013 -3.3013 -3.1361 -3.1361 -1.6159 -1.6159 3.5273 3.5273 3.6511 3.6511 4.0329 4.0329 7.4397 7.4397 7.5057 7.5057 7.7919 7.7919 10.4156 10.4156 11.3145 11.3145 11.5226 11.5226 11.9473 11.9473 k = 0.1611-0.2787-0.5321 ( 3921 PWs) bands (ev): -18.8245 -18.8245 -18.7156 -18.7156 -8.0618 -8.0618 -5.7923 -5.7923 -5.4165 -5.4165 -4.1982 -4.1982 -3.6669 -3.6669 -3.3134 -3.3134 -3.1422 -3.1422 -1.6134 -1.6134 3.5254 3.5254 3.6227 3.6227 4.0194 4.0194 7.4620 7.4620 7.5243 7.5243 7.8126 7.8126 10.4075 10.4075 11.2840 11.2840 11.5547 11.5547 11.9837 11.9837 k = 0.1675-0.2899-0.5534 ( 3919 PWs) bands (ev): -18.8194 -18.8194 -18.7142 -18.7142 -8.0559 -8.0559 -5.7986 -5.7986 -5.4325 -5.4325 -4.2043 -4.2043 -3.6922 -3.6922 -3.3253 -3.3253 -3.1486 -3.1486 -1.6111 -1.6111 3.5225 3.5225 3.5960 3.5960 4.0055 4.0055 7.4838 7.4838 7.5434 7.5434 7.8335 7.8335 10.4038 10.4038 11.2437 11.2437 11.5954 11.5954 11.9703 11.9703 k = 0.1740-0.3010-0.5747 ( 3915 PWs) bands (ev): -18.8143 -18.8143 -18.7130 -18.7130 -8.0501 -8.0501 -5.8044 -5.8044 -5.4484 -5.4484 -4.2106 -4.2106 -3.7165 -3.7165 -3.3371 -3.3371 -3.1554 -3.1554 -1.6089 -1.6089 3.5179 3.5179 3.5723 3.5723 3.9911 3.9911 7.5052 7.5052 7.5628 7.5628 7.8544 7.8544 10.4046 10.4046 11.2011 11.2011 11.6371 11.6371 11.9528 11.9528 k = 0.1804-0.3122-0.5959 ( 3915 PWs) bands (ev): -18.8092 -18.8092 -18.7118 -18.7118 -8.0445 -8.0445 -5.8098 -5.8098 -5.4639 -5.4639 -4.2172 -4.2172 -3.7399 -3.7399 -3.3487 -3.3487 -3.1625 -3.1625 -1.6068 -1.6068 3.5098 3.5098 3.5533 3.5533 3.9761 3.9761 7.5262 7.5262 7.5822 7.5822 7.8750 7.8750 10.4097 10.4097 11.1594 11.1594 11.6767 11.6767 11.9350 11.9350 k = 0.1869-0.3233-0.6172 ( 3912 PWs) bands (ev): -18.8041 -18.8041 -18.7108 -18.7108 -8.0391 -8.0391 -5.8148 -5.8148 -5.4791 -5.4791 -4.2240 -4.2240 -3.7620 -3.7620 -3.3601 -3.3601 -3.1700 -3.1700 -1.6049 -1.6049 3.4965 3.4965 3.5412 3.5412 3.9607 3.9607 7.5466 7.5466 7.6015 7.6015 7.8951 7.8951 10.4192 10.4192 11.1197 11.1197 11.7130 11.7130 11.9175 11.9175 k = 0.1933-0.3345-0.6385 ( 3918 PWs) bands (ev): -18.7991 -18.7991 -18.7098 -18.7098 -8.0339 -8.0339 -5.8193 -5.8193 -5.4938 -5.4938 -4.2312 -4.2312 -3.7828 -3.7828 -3.3714 -3.3714 -3.1778 -3.1778 -1.6031 -1.6031 3.4795 3.4795 3.5347 3.5347 3.9448 3.9448 7.5664 7.5664 7.6206 7.6206 7.9144 7.9144 10.4329 10.4329 11.0826 11.0826 11.7450 11.7450 11.9008 11.9008 k = 0.1998-0.3456-0.6598 ( 3922 PWs) bands (ev): -18.7941 -18.7941 -18.7089 -18.7089 -8.0289 -8.0289 -5.8234 -5.8234 -5.5080 -5.5080 -4.2388 -4.2388 -3.8020 -3.8020 -3.3825 -3.3825 -3.1859 -3.1859 -1.6014 -1.6014 3.4616 3.4616 3.5310 3.5310 3.9284 3.9284 7.5857 7.5857 7.6393 7.6393 7.9327 7.9327 10.4508 10.4508 11.0486 11.0486 11.7725 11.7725 11.8853 11.8853 k = 0.2062-0.3568-0.6811 ( 3916 PWs) bands (ev): -18.7892 -18.7892 -18.7082 -18.7082 -8.0241 -8.0241 -5.8271 -5.8271 -5.5214 -5.5214 -4.2470 -4.2470 -3.8195 -3.8195 -3.3934 -3.3934 -3.1942 -3.1942 -1.5998 -1.5998 3.4444 3.4444 3.5288 3.5288 3.9117 3.9117 7.6043 7.6043 7.6575 7.6575 7.9498 7.9498 10.4729 10.4729 11.0177 11.0177 11.7952 11.7952 11.8715 11.8715 k = 0.2126-0.3679-0.7024 ( 3920 PWs) bands (ev): -18.7844 -18.7844 -18.7076 -18.7076 -8.0195 -8.0195 -5.8305 -5.8305 -5.5341 -5.5341 -4.2558 -4.2558 -3.8351 -3.8351 -3.4041 -3.4041 -3.2028 -3.2028 -1.5984 -1.5984 3.4288 3.4288 3.5274 3.5274 3.8944 3.8944 7.6223 7.6223 7.6749 7.6749 7.9654 7.9654 10.4989 10.4989 10.9901 10.9901 11.8126 11.8126 11.8598 11.8598 k = 0.2191-0.3791-0.7236 ( 3918 PWs) bands (ev): -18.7797 -18.7797 -18.7071 -18.7071 -8.0152 -8.0152 -5.8335 -5.8335 -5.5458 -5.5458 -4.2651 -4.2651 -3.8487 -3.8487 -3.4146 -3.4146 -3.2117 -3.2117 -1.5970 -1.5970 3.4151 3.4151 3.5267 3.5267 3.8768 3.8768 7.6398 7.6398 7.6916 7.6916 7.9795 7.9795 10.5288 10.5288 10.9658 10.9658 11.8235 11.8235 11.8518 11.8518 k = 0.2255-0.3902-0.7449 ( 3920 PWs) bands (ev): -18.7750 -18.7750 -18.7068 -18.7068 -8.0111 -8.0111 -5.8364 -5.8364 -5.5567 -5.5567 -4.2751 -4.2751 -3.8603 -3.8603 -3.4250 -3.4250 -3.2207 -3.2207 -1.5958 -1.5958 3.4034 3.4034 3.5265 3.5265 3.8589 3.8589 7.6566 7.6566 7.7071 7.7071 7.9919 7.9919 10.5625 10.5625 10.9450 10.9450 11.8260 11.8260 11.8500 11.8500 k = 0.2320-0.4014-0.7662 ( 3928 PWs) bands (ev): -18.7705 -18.7705 -18.7066 -18.7066 -8.0073 -8.0073 -5.8390 -5.8390 -5.5664 -5.5664 -4.2856 -4.2856 -3.8699 -3.8699 -3.4351 -3.4351 -3.2298 -3.2298 -1.5948 -1.5948 3.3939 3.3939 3.5268 3.5268 3.8405 3.8405 7.6729 7.6729 7.7216 7.7216 8.0024 8.0024 10.5999 10.5999 10.9275 10.9275 11.8228 11.8228 11.8517 11.8517 k = 0.2384-0.4125-0.7875 ( 3926 PWs) bands (ev): -18.7662 -18.7662 -18.7065 -18.7065 -8.0037 -8.0037 -5.8416 -5.8416 -5.5751 -5.5751 -4.2965 -4.2965 -3.8774 -3.8774 -3.4450 -3.4450 -3.2391 -3.2391 -1.5938 -1.5938 3.3866 3.3866 3.5276 3.5276 3.8219 3.8219 7.6887 7.6887 7.7347 7.7347 8.0110 8.0110 10.6408 10.6408 10.9136 10.9136 11.8189 11.8189 11.8521 11.8521 k = 0.2449-0.4237-0.8088 ( 3926 PWs) bands (ev): -18.7620 -18.7620 -18.7066 -18.7066 -8.0004 -8.0004 -5.8440 -5.8440 -5.5826 -5.5826 -4.3079 -4.3079 -3.8830 -3.8830 -3.4547 -3.4547 -3.2484 -3.2484 -1.5930 -1.5930 3.3815 3.3815 3.5289 3.5289 3.8029 3.8029 7.7038 7.7038 7.7466 7.7466 8.0177 8.0177 10.6851 10.6851 10.9030 10.9030 11.8161 11.8161 11.8497 11.8497 k = 0.2513-0.4348-0.8301 ( 3924 PWs) bands (ev): -18.7579 -18.7579 -18.7069 -18.7069 -7.9974 -7.9974 -5.8465 -5.8465 -5.5890 -5.5890 -4.3194 -4.3194 -3.8866 -3.8866 -3.4641 -3.4641 -3.2578 -3.2578 -1.5923 -1.5923 3.3788 3.3788 3.5306 3.5306 3.7837 3.7837 7.7184 7.7184 7.7572 7.7572 8.0222 8.0222 10.7326 10.7326 10.8959 10.8959 11.8139 11.8139 11.8444 11.8444 k = 0.2578-0.4460-0.8513 ( 3926 PWs) bands (ev): -18.7540 -18.7540 -18.7072 -18.7072 -7.9946 -7.9946 -5.8489 -5.8489 -5.5941 -5.5941 -4.3310 -4.3310 -3.8886 -3.8886 -3.4732 -3.4732 -3.2671 -3.2671 -1.5918 -1.5918 3.3783 3.3783 3.5327 3.5327 3.7642 3.7642 7.7320 7.7320 7.7667 7.7667 8.0248 8.0248 10.7832 10.7832 10.8922 10.8922 11.8097 11.8097 11.8386 11.8386 k = 0.2642-0.4571-0.8726 ( 3920 PWs) bands (ev): -18.7502 -18.7502 -18.7077 -18.7077 -7.9921 -7.9921 -5.8514 -5.8514 -5.5982 -5.5982 -4.3424 -4.3424 -3.8889 -3.8889 -3.4821 -3.4821 -3.2763 -3.2763 -1.5914 -1.5914 3.3800 3.3800 3.5352 3.5352 3.7446 3.7446 7.7445 7.7445 7.7754 7.7754 8.0253 8.0253 10.8367 10.8367 10.8920 10.8920 11.7976 11.7976 11.8374 11.8374 k = 0.2706-0.4683-0.8939 ( 3926 PWs) bands (ev): -18.7466 -18.7466 -18.7084 -18.7084 -7.9898 -7.9898 -5.8539 -5.8539 -5.6011 -5.6011 -4.3535 -4.3535 -3.8878 -3.8878 -3.4905 -3.4905 -3.2854 -3.2854 -1.5911 -1.5911 3.3840 3.3840 3.5381 3.5381 3.7249 3.7249 7.7550 7.7550 7.7840 7.7840 8.0239 8.0239 10.8909 10.8909 10.8972 10.8972 11.7751 11.7751 11.8424 11.8424 k = 0.2771-0.4794-0.9152 ( 3930 PWs) bands (ev): -18.7432 -18.7432 -18.7092 -18.7092 -7.9878 -7.9878 -5.8564 -5.8564 -5.6030 -5.6030 -4.3642 -4.3642 -3.8856 -3.8856 -3.4986 -3.4986 -3.2942 -3.2942 -1.5910 -1.5910 3.3900 3.3900 3.5412 3.5412 3.7052 3.7052 7.7628 7.7628 7.7932 7.7932 8.0206 8.0206 10.9012 10.9012 10.9522 10.9522 11.7429 11.7429 11.8518 11.8518 k = 0.2835-0.4906-0.9365 ( 3926 PWs) bands (ev): -18.7400 -18.7400 -18.7101 -18.7101 -7.9861 -7.9861 -5.8589 -5.8589 -5.6040 -5.6040 -4.3741 -4.3741 -3.8823 -3.8823 -3.5062 -3.5062 -3.3027 -3.3027 -1.5910 -1.5910 3.3980 3.3980 3.5445 3.5445 3.6855 3.6855 7.7677 7.7677 7.8033 7.8033 8.0157 8.0157 10.9112 10.9112 11.0132 11.0132 11.7010 11.7010 11.8647 11.8647 k = 0.2900-0.5017-0.9578 ( 3928 PWs) bands (ev): -18.7370 -18.7370 -18.7112 -18.7112 -7.9846 -7.9846 -5.8613 -5.8613 -5.6043 -5.6043 -4.3832 -4.3832 -3.8781 -3.8781 -3.5133 -3.5133 -3.3108 -3.3108 -1.5911 -1.5911 3.4079 3.4079 3.5477 3.5477 3.6660 3.6660 7.7700 7.7700 7.8138 7.8138 8.0093 8.0093 10.9243 10.9243 11.0762 11.0762 11.6491 11.6491 11.8808 11.8808 k = 0.2964-0.5129-0.9791 ( 3926 PWs) bands (ev): -18.7341 -18.7341 -18.7124 -18.7124 -7.9834 -7.9834 -5.8636 -5.8636 -5.6039 -5.6039 -4.3913 -4.3913 -3.8734 -3.8734 -3.5199 -3.5199 -3.3185 -3.3185 -1.5914 -1.5914 3.4195 3.4195 3.5508 3.5508 3.6470 3.6470 7.7704 7.7704 7.8241 7.8241 8.0018 8.0018 10.9407 10.9407 11.1409 11.1409 11.5869 11.5869 11.9000 11.9000 k = 0.3029-0.5240-1.0003 ( 3914 PWs) bands (ev): -18.7314 -18.7314 -18.7137 -18.7137 -7.9825 -7.9825 -5.8657 -5.8657 -5.6030 -5.6030 -4.3982 -4.3982 -3.8684 -3.8684 -3.5258 -3.5258 -3.3257 -3.3257 -1.5918 -1.5918 3.4326 3.4326 3.5532 3.5532 3.6290 3.6290 7.7693 7.7693 7.8334 7.8334 7.9937 7.9937 10.9603 10.9603 11.2068 11.2068 11.5148 11.5148 11.9226 11.9226 k = 0.3093-0.5352-1.0216 ( 3910 PWs) bands (ev): -18.7289 -18.7289 -18.7151 -18.7151 -7.9818 -7.9818 -5.8676 -5.8676 -5.6019 -5.6019 -4.4039 -4.4039 -3.8632 -3.8632 -3.5309 -3.5309 -3.3321 -3.3321 -1.5923 -1.5923 3.4468 3.4468 3.5541 3.5541 3.6131 3.6131 7.7669 7.7669 7.8409 7.8409 7.9858 7.9858 10.9829 10.9829 11.2732 11.2732 11.4339 11.4339 11.9486 11.9486 k = 0.3157-0.5463-1.0429 ( 3916 PWs) bands (ev): -18.7266 -18.7266 -18.7166 -18.7166 -7.9813 -7.9813 -5.8692 -5.8692 -5.6005 -5.6005 -4.4082 -4.4082 -3.8581 -3.8581 -3.5353 -3.5353 -3.3379 -3.3379 -1.5930 -1.5930 3.4617 3.4617 3.5519 3.5519 3.6010 3.6010 7.7637 7.7637 7.8457 7.8457 7.9790 7.9790 11.0082 11.0082 11.3305 11.3305 11.3546 11.3546 11.9784 11.9784 k = 0.3222-0.5575-1.0642 ( 3912 PWs) bands (ev): -18.7245 -18.7245 -18.7182 -18.7182 -7.9812 -7.9812 -5.8704 -5.8704 -5.5991 -5.5991 -4.4111 -4.4111 -3.8533 -3.8533 -3.5388 -3.5388 -3.3428 -3.3428 -1.5939 -1.5939 3.4761 3.4761 3.5456 3.5456 3.5948 3.5948 7.7598 7.7598 7.8467 7.8467 7.9745 7.9745 11.0352 11.0352 11.2483 11.2483 11.4086 11.4086 12.0123 12.0123 k = 0.3286-0.5686-1.0855 ( 3922 PWs) bands (ev): -18.7225 -18.7225 -18.7199 -18.7199 -7.9812 -7.9812 -5.8713 -5.8713 -5.5978 -5.5978 -4.4125 -4.4125 -3.8491 -3.8491 -3.5415 -3.5415 -3.3467 -3.3467 -1.5949 -1.5949 3.4867 3.4867 3.5389 3.5389 3.5939 3.5939 7.7555 7.7555 7.8431 7.8431 7.9731 7.9731 11.0580 11.0580 11.1556 11.1556 11.4733 11.4733 12.0508 12.0508 k = 0.3351-0.5798-1.1068 ( 3920 PWs) bands (ev): -18.7216 -18.7216 -18.7207 -18.7207 -7.9815 -7.9815 -5.8717 -5.8717 -5.5967 -5.5967 -4.4123 -4.4123 -3.8456 -3.8456 -3.5432 -3.5432 -3.3496 -3.3496 -1.5961 -1.5961 3.4869 3.4869 3.5401 3.5401 3.5965 3.5965 7.7509 7.7509 7.8349 7.8349 7.9752 7.9752 11.0190 11.0190 11.1232 11.1232 11.5361 11.5361 12.0945 12.0945 k = 0.3415-0.5909-1.1280 ( 3918 PWs) bands (ev): -18.7234 -18.7234 -18.7190 -18.7190 -7.9820 -7.9820 -5.8717 -5.8717 -5.5959 -5.5959 -4.4105 -4.4105 -3.8430 -3.8430 -3.5440 -3.5440 -3.3512 -3.3512 -1.5974 -1.5974 3.4762 3.4762 3.5504 3.5504 3.6016 3.6016 7.7461 7.7461 7.8228 7.8228 7.9801 7.9801 10.9180 10.9180 11.1523 11.1523 11.5958 11.5958 12.1439 12.1439 k = 0.6585-0.4568-1.0469 ( 3918 PWs) bands (ev): -18.7234 -18.7234 -18.7190 -18.7190 -7.9820 -7.9820 -5.8717 -5.8717 -5.5959 -5.5959 -4.4105 -4.4105 -3.8430 -3.8430 -3.5440 -3.5440 -3.3512 -3.3512 -1.5974 -1.5974 3.4762 3.4762 3.5504 3.5504 3.6016 3.6016 7.7461 7.7461 7.8228 7.8228 7.9801 7.9801 10.9180 10.9180 11.1523 11.1523 11.5958 11.5958 12.1439 12.1439 k = 0.6521-0.4332-1.0469 ( 3912 PWs) bands (ev): -18.7253 -18.7253 -18.7176 -18.7176 -7.9827 -7.9827 -5.8713 -5.8713 -5.5956 -5.5956 -4.4073 -4.4073 -3.8414 -3.8414 -3.5441 -3.5441 -3.3515 -3.3515 -1.5989 -1.5989 3.4608 3.4608 3.5628 3.5628 3.6097 3.6097 7.7413 7.7413 7.8082 7.8082 7.9871 7.9871 10.8106 10.8106 11.1898 11.1898 11.6507 11.6507 12.1986 12.1986 k = 0.6458-0.4096-1.0469 ( 3918 PWs) bands (ev): -18.7272 -18.7272 -18.7162 -18.7162 -7.9836 -7.9836 -5.8704 -5.8704 -5.5957 -5.5957 -4.4025 -4.4025 -3.8408 -3.8408 -3.5434 -3.5434 -3.3505 -3.3505 -1.6005 -1.6005 3.4437 3.4437 3.5730 3.5730 3.6220 3.6220 7.7359 7.7359 7.7923 7.7923 7.9954 7.9954 10.7012 10.7012 11.2306 11.2306 11.7012 11.7012 12.2595 12.2595 k = 0.6395-0.3859-1.0469 ( 3918 PWs) bands (ev): -18.7291 -18.7291 -18.7150 -18.7150 -7.9846 -7.9846 -5.8691 -5.8691 -5.5963 -5.5963 -4.3963 -4.3963 -3.8412 -3.8412 -3.5423 -3.5423 -3.3480 -3.3480 -1.6024 -1.6024 3.4260 3.4260 3.5799 3.5799 3.6383 3.6383 7.7293 7.7293 7.7769 7.7769 8.0045 8.0045 10.5914 10.5914 11.2739 11.2739 11.7470 11.7470 12.3267 12.3267 k = 0.6331-0.3623-1.0469 ( 3914 PWs) bands (ev): -18.7310 -18.7310 -18.7140 -18.7140 -7.9858 -7.9858 -5.8673 -5.8673 -5.5975 -5.5975 -4.3887 -4.3887 -3.8426 -3.8426 -3.5407 -3.5407 -3.3440 -3.3440 -1.6044 -1.6044 3.4082 3.4082 3.5841 3.5841 3.6575 3.6575 7.7197 7.7197 7.7642 7.7642 8.0140 8.0140 10.4823 10.4823 11.3190 11.3190 11.7883 11.7883 12.3998 12.3998 k = 0.6268-0.3386-1.0469 ( 3912 PWs) bands (ev): -18.7329 -18.7329 -18.7131 -18.7131 -7.9872 -7.9872 -5.8650 -5.8650 -5.5993 -5.5993 -4.3798 -4.3798 -3.8449 -3.8449 -3.5390 -3.5390 -3.3386 -3.3386 -1.6066 -1.6066 3.3904 3.3904 3.5866 3.5866 3.6782 3.6782 7.7055 7.7055 7.7562 7.7562 8.0238 8.0238 10.3746 10.3746 11.3655 11.3655 11.8252 11.8252 12.4782 12.4782 k = 0.6204-0.3150-1.0469 ( 3910 PWs) bands (ev): -18.7348 -18.7348 -18.7122 -18.7122 -7.9887 -7.9887 -5.8624 -5.8624 -5.6016 -5.6016 -4.3698 -4.3698 -3.8480 -3.8480 -3.5371 -3.5371 -3.3317 -3.3317 -1.6089 -1.6089 3.3729 3.3729 3.5879 3.5879 3.6996 3.6996 7.6875 7.6875 7.7528 7.7528 8.0335 8.0335 10.2689 10.2689 11.4129 11.4129 11.8583 11.8583 12.5611 12.5611 k = 0.6141-0.2914-1.0469 ( 3906 PWs) bands (ev): -18.7367 -18.7367 -18.7115 -18.7115 -7.9903 -7.9903 -5.8593 -5.8593 -5.6045 -5.6045 -4.3587 -4.3587 -3.8518 -3.8518 -3.5353 -3.5353 -3.3235 -3.3235 -1.6114 -1.6114 3.3557 3.3557 3.5882 3.5882 3.7212 3.7212 7.6675 7.6675 7.7525 7.7525 8.0432 8.0432 10.1658 10.1658 11.4609 11.4609 11.8883 11.8883 12.6478 12.6478 k = 0.6078-0.2677-1.0469 ( 3912 PWs) bands (ev): -18.7386 -18.7386 -18.7109 -18.7109 -7.9920 -7.9920 -5.8558 -5.8558 -5.6079 -5.6079 -4.3468 -4.3468 -3.8562 -3.8562 -3.5335 -3.5335 -3.3142 -3.3142 -1.6141 -1.6141 3.3389 3.3389 3.5877 3.5877 3.7427 3.7427 7.6466 7.6466 7.7544 7.7544 8.0526 8.0526 10.0658 10.0658 11.5087 11.5087 11.9155 11.9155 12.7374 12.7374 k = 0.6014-0.2441-1.0469 ( 3908 PWs) bands (ev): -18.7404 -18.7404 -18.7104 -18.7104 -7.9937 -7.9937 -5.8520 -5.8520 -5.6119 -5.6119 -4.3340 -4.3340 -3.8610 -3.8610 -3.5318 -3.5318 -3.3039 -3.3039 -1.6170 -1.6170 3.3226 3.3226 3.5866 3.5866 3.7639 3.7639 7.6254 7.6254 7.7581 7.7581 8.0618 8.0618 9.9692 9.9692 11.5558 11.5558 11.9408 11.9408 12.8289 12.8289 k = 0.5951-0.2205-1.0469 ( 3904 PWs) bands (ev): -18.7422 -18.7422 -18.7099 -18.7099 -7.9955 -7.9955 -5.8478 -5.8478 -5.6163 -5.6163 -4.3208 -4.3208 -3.8661 -3.8661 -3.5303 -3.5303 -3.2929 -3.2929 -1.6199 -1.6199 3.3069 3.3069 3.5849 3.5849 3.7845 3.7845 7.6044 7.6044 7.7633 7.7633 8.0706 8.0706 9.8766 9.8766 11.6015 11.6015 11.9645 11.9645 12.9210 12.9210 k = 0.5887-0.1968-1.0469 ( 3918 PWs) bands (ev): -18.7439 -18.7439 -18.7096 -18.7096 -7.9973 -7.9973 -5.8434 -5.8434 -5.6211 -5.6211 -4.3071 -4.3071 -3.8715 -3.8715 -3.5288 -3.5288 -3.2813 -3.2813 -1.6230 -1.6230 3.2917 3.2917 3.5827 3.5827 3.8044 3.8044 7.5839 7.5839 7.7698 7.7698 8.0791 8.0791 9.7881 9.7881 11.6448 11.6448 11.9871 11.9871 13.0112 13.0112 k = 0.5824-0.1732-1.0469 ( 3916 PWs) bands (ev): -18.7456 -18.7456 -18.7093 -18.7093 -7.9991 -7.9991 -5.8386 -5.8386 -5.6263 -5.6263 -4.2932 -4.2932 -3.8770 -3.8770 -3.5274 -3.5274 -3.2694 -3.2694 -1.6261 -1.6261 3.2773 3.2773 3.5801 3.5801 3.8235 3.8235 7.5641 7.5641 7.7775 7.7775 8.0871 8.0871 9.7042 9.7042 11.6851 11.6851 12.0090 12.0090 13.0611 13.0611 k = 0.5761-0.1496-1.0469 ( 3918 PWs) bands (ev): -18.7472 -18.7472 -18.7090 -18.7090 -8.0009 -8.0009 -5.8337 -5.8337 -5.6318 -5.6318 -4.2794 -4.2794 -3.8825 -3.8825 -3.5261 -3.5261 -3.2574 -3.2574 -1.6293 -1.6293 3.2636 3.2636 3.5771 3.5771 3.8416 3.8416 7.5452 7.5452 7.7861 7.7861 8.0948 8.0948 9.6252 9.6252 11.7213 11.7213 12.0304 12.0304 13.0532 13.0532 k = 0.5697-0.1259-1.0469 ( 3918 PWs) bands (ev): -18.7487 -18.7487 -18.7088 -18.7088 -8.0026 -8.0026 -5.8285 -5.8285 -5.6375 -5.6375 -4.2656 -4.2656 -3.8881 -3.8881 -3.5248 -3.5248 -3.2456 -3.2456 -1.6324 -1.6324 3.2506 3.2506 3.5740 3.5740 3.8586 3.8586 7.5273 7.5273 7.7955 7.7955 8.1019 8.1019 9.5512 9.5512 11.7527 11.7527 12.0517 12.0517 13.0463 13.0463 k = 0.5634-0.1023-1.0469 ( 3918 PWs) bands (ev): -18.7500 -18.7500 -18.7087 -18.7087 -8.0043 -8.0043 -5.8232 -5.8232 -5.6434 -5.6434 -4.2523 -4.2523 -3.8934 -3.8934 -3.5236 -3.5236 -3.2341 -3.2341 -1.6356 -1.6356 3.2385 3.2385 3.5707 3.5707 3.8744 3.8744 7.5105 7.5105 7.8055 7.8055 8.1086 8.1086 9.4827 9.4827 11.7788 11.7788 12.0727 12.0727 13.0447 13.0447 k = 0.5571-0.0786-1.0469 ( 3918 PWs) bands (ev): -18.7513 -18.7513 -18.7086 -18.7086 -8.0059 -8.0059 -5.8179 -5.8179 -5.6494 -5.6494 -4.2394 -4.2394 -3.8986 -3.8986 -3.5224 -3.5224 -3.2231 -3.2231 -1.6386 -1.6386 3.2274 3.2274 3.5674 3.5674 3.8890 3.8890 7.4951 7.4951 7.8157 7.8157 8.1148 8.1148 9.4199 9.4199 11.7991 11.7991 12.0935 12.0935 13.0499 13.0499 k = 0.5507-0.0550-1.0469 ( 3920 PWs) bands (ev): -18.7525 -18.7525 -18.7085 -18.7085 -8.0073 -8.0073 -5.8125 -5.8125 -5.6554 -5.6554 -4.2273 -4.2273 -3.9036 -3.9036 -3.5213 -3.5213 -3.2129 -3.2129 -1.6415 -1.6415 3.2172 3.2172 3.5641 3.5641 3.9023 3.9023 7.4810 7.4810 7.8259 7.8259 8.1204 8.1204 9.3629 9.3629 11.8138 11.8138 12.1140 12.1140 13.0622 13.0622 k = 0.5444-0.0314-1.0469 ( 3920 PWs) bands (ev): -18.7535 -18.7535 -18.7084 -18.7084 -8.0087 -8.0087 -5.8072 -5.8072 -5.6613 -5.6613 -4.2161 -4.2161 -3.9082 -3.9082 -3.5203 -3.5203 -3.2035 -3.2035 -1.6441 -1.6441 3.2080 3.2080 3.5609 3.5609 3.9141 3.9141 7.4684 7.4684 7.8359 7.8359 8.1254 8.1254 9.3119 9.3119 11.8234 11.8234 12.1338 12.1338 13.0814 13.0814 k = 0.5380-0.0077-1.0469 ( 3918 PWs) bands (ev): -18.7544 -18.7544 -18.7084 -18.7084 -8.0099 -8.0099 -5.8021 -5.8021 -5.6670 -5.6670 -4.2060 -4.2060 -3.9124 -3.9124 -3.5193 -3.5193 -3.1950 -3.1950 -1.6466 -1.6466 3.1999 3.1999 3.5580 3.5580 3.9245 3.9245 7.4574 7.4574 7.8452 7.8452 8.1299 8.1299 9.2673 9.2673 11.8285 11.8285 12.1526 12.1526 13.1064 13.1064 k = 0.5317 0.0159-1.0469 ( 3918 PWs) bands (ev): -18.7552 -18.7552 -18.7084 -18.7084 -8.0109 -8.0109 -5.7973 -5.7973 -5.6723 -5.6723 -4.1971 -4.1971 -3.9161 -3.9161 -3.5184 -3.5184 -3.1877 -3.1877 -1.6487 -1.6487 3.1930 3.1930 3.5554 3.5554 3.9334 3.9334 7.4479 7.4479 7.8537 7.8537 8.1337 8.1337 9.2292 9.2292 11.8303 11.8303 12.1699 12.1699 13.1357 13.1357 k = 0.5254 0.0395-1.0469 ( 3916 PWs) bands (ev): -18.7559 -18.7559 -18.7083 -18.7083 -8.0118 -8.0118 -5.7929 -5.7929 -5.6771 -5.6771 -4.1896 -4.1896 -3.9192 -3.9192 -3.5177 -3.5177 -3.1815 -3.1815 -1.6506 -1.6506 3.1873 3.1873 3.5531 3.5531 3.9407 3.9407 7.4401 7.4401 7.8611 7.8611 8.1369 8.1369 9.1978 9.1978 11.8299 11.8299 12.1852 12.1852 13.1669 13.1669 k = 0.5190 0.0632-1.0469 ( 3912 PWs) bands (ev): -18.7564 -18.7564 -18.7083 -18.7083 -8.0125 -8.0125 -5.7892 -5.7892 -5.6811 -5.6811 -4.1835 -4.1835 -3.9218 -3.9218 -3.5171 -3.5171 -3.1767 -3.1767 -1.6521 -1.6521 3.1828 3.1828 3.5513 3.5513 3.9464 3.9464 7.4340 7.4340 7.8671 7.8671 8.1394 8.1394 9.1732 9.1732 11.8284 11.8284 12.1978 12.1978 13.1970 13.1970 k = 0.5127 0.0868-1.0469 ( 3908 PWs) bands (ev): -18.7568 -18.7568 -18.7083 -18.7083 -8.0129 -8.0129 -5.7863 -5.7863 -5.6843 -5.6843 -4.1792 -4.1792 -3.9236 -3.9236 -3.5166 -3.5166 -3.1732 -3.1732 -1.6531 -1.6531 3.1795 3.1795 3.5500 3.5500 3.9505 3.9505 7.4296 7.4296 7.8716 7.8716 8.1413 8.1413 9.1555 9.1555 11.8265 11.8265 12.2074 12.2074 13.2227 13.2227 k = 0.5063 0.1105-1.0469 ( 3910 PWs) bands (ev): -18.7570 -18.7570 -18.7083 -18.7083 -8.0132 -8.0132 -5.7845 -5.7845 -5.6862 -5.6862 -4.1765 -4.1765 -3.9248 -3.9248 -3.5163 -3.5163 -3.1710 -3.1710 -1.6538 -1.6538 3.1776 3.1776 3.5492 3.5492 3.9530 3.9530 7.4270 7.4270 7.8743 7.8743 8.1424 8.1424 9.1448 9.1448 11.8251 11.8251 12.2133 12.2133 13.2401 13.2401 k = 0.5000 0.1341-1.0469 ( 3914 PWs) bands (ev): -18.7570 -18.7570 -18.7083 -18.7083 -8.0133 -8.0133 -5.7838 -5.7838 -5.6869 -5.6869 -4.1756 -4.1756 -3.9252 -3.9252 -3.5162 -3.5162 -3.1703 -3.1703 -1.6540 -1.6540 3.1769 3.1769 3.5489 3.5489 3.9538 3.9538 7.4261 7.4261 7.8752 7.8752 8.1427 8.1427 9.1413 9.1413 11.8246 11.8246 12.2153 12.2153 13.2463 13.2463 k = 0.5000 0.1341-1.0469 ( 3914 PWs) bands (ev): -18.7570 -18.7570 -18.7083 -18.7083 -8.0133 -8.0133 -5.7838 -5.7838 -5.6869 -5.6869 -4.1756 -4.1756 -3.9252 -3.9252 -3.5162 -3.5162 -3.1703 -3.1703 -1.6540 -1.6540 3.1769 3.1769 3.5489 3.5489 3.9538 3.9538 7.4261 7.4261 7.8752 7.8752 8.1427 8.1427 9.1413 9.1413 11.8246 11.8246 12.2153 12.2153 13.2463 13.2463 k = 0.5198 0.1394-1.0368 ( 3908 PWs) bands (ev): -18.7571 -18.7571 -18.7083 -18.7083 -8.0133 -8.0133 -5.7848 -5.7848 -5.6860 -5.6860 -4.1759 -4.1759 -3.9245 -3.9245 -3.5159 -3.5159 -3.1707 -3.1707 -1.6544 -1.6544 3.1777 3.1777 3.5492 3.5492 3.9540 3.9540 7.4252 7.4252 7.8749 7.8749 8.1418 8.1418 9.1428 9.1428 11.8249 11.8249 12.2124 12.2124 13.2468 13.2468 k = 0.5396 0.1447-1.0266 ( 3904 PWs) bands (ev): -18.7571 -18.7571 -18.7084 -18.7084 -8.0132 -8.0132 -5.7874 -5.7874 -5.6835 -5.6835 -4.1770 -4.1770 -3.9225 -3.9225 -3.5150 -3.5150 -3.1716 -3.1716 -1.6557 -1.6557 3.1800 3.1800 3.5501 3.5501 3.9545 3.9545 7.4225 7.4225 7.8737 7.8737 8.1391 8.1391 9.1474 9.1474 11.8256 11.8256 12.2040 12.2040 13.2482 13.2482 k = 0.5594 0.1500-1.0165 ( 3905 PWs) bands (ev): -18.7571 -18.7571 -18.7084 -18.7084 -8.0131 -8.0131 -5.7915 -5.7915 -5.6795 -5.6795 -4.1786 -4.1786 -3.9192 -3.9192 -3.5135 -3.5135 -3.1733 -3.1733 -1.6579 -1.6579 3.1837 3.1837 3.5516 3.5516 3.9554 3.9554 7.4180 7.4180 7.8719 7.8719 8.1347 8.1347 9.1551 9.1551 11.8267 11.8267 12.1902 12.1902 13.2505 13.2505 k = 0.5792 0.1553-1.0063 ( 3905 PWs) bands (ev): -18.7572 -18.7572 -18.7085 -18.7085 -8.0129 -8.0129 -5.7968 -5.7968 -5.6746 -5.6746 -4.1808 -4.1808 -3.9147 -3.9147 -3.5114 -3.5114 -3.1755 -3.1755 -1.6608 -1.6608 3.1889 3.1889 3.5536 3.5536 3.9566 3.9566 7.4118 7.4118 7.8694 7.8694 8.1288 8.1288 9.1658 9.1658 11.8278 11.8278 12.1712 12.1712 13.2533 13.2533 k = 0.5990 0.1607-0.9962 ( 3903 PWs) bands (ev): -18.7573 -18.7573 -18.7085 -18.7085 -8.0126 -8.0126 -5.8027 -5.8027 -5.6689 -5.6689 -4.1834 -4.1834 -3.9092 -3.9092 -3.5088 -3.5088 -3.1783 -3.1783 -1.6644 -1.6644 3.1953 3.1953 3.5562 3.5562 3.9582 3.9582 7.4041 7.4041 7.8662 7.8662 8.1214 8.1214 9.1794 9.1794 11.8284 11.8284 12.1477 12.1477 13.2566 13.2566 k = 0.6189 0.1660-0.9861 ( 3905 PWs) bands (ev): -18.7574 -18.7574 -18.7086 -18.7086 -8.0123 -8.0123 -5.8092 -5.8092 -5.6627 -5.6627 -4.1865 -4.1865 -3.9028 -3.9028 -3.5055 -3.5055 -3.1816 -3.1816 -1.6687 -1.6687 3.2029 3.2029 3.5592 3.5592 3.9600 3.9600 7.3949 7.3949 7.8624 7.8624 8.1128 8.1128 9.1958 9.1958 11.8279 11.8279 12.1204 12.1204 13.2600 13.2600 k = 0.6387 0.1713-0.9759 ( 3904 PWs) bands (ev): -18.7575 -18.7575 -18.7087 -18.7087 -8.0119 -8.0119 -5.8159 -5.8159 -5.6564 -5.6564 -4.1898 -4.1898 -3.8956 -3.8956 -3.5018 -3.5018 -3.1854 -3.1854 -1.6735 -1.6735 3.2115 3.2115 3.5625 3.5625 3.9621 3.9621 7.3844 7.3844 7.8580 7.8580 8.1033 8.1033 9.2150 9.2150 11.8253 11.8253 12.0905 12.0905 13.2629 13.2629 k = 0.6585 0.1766-0.9658 ( 3908 PWs) bands (ev): -18.7577 -18.7577 -18.7088 -18.7088 -8.0116 -8.0116 -5.8228 -5.8228 -5.6499 -5.6499 -4.1934 -4.1934 -3.8879 -3.8879 -3.4976 -3.4976 -3.1895 -3.1895 -1.6788 -1.6788 3.2210 3.2210 3.5662 3.5662 3.9645 3.9645 7.3729 7.3729 7.8531 7.8531 8.0930 8.0930 9.2368 9.2368 11.8189 11.8189 12.0599 12.0599 13.2638 13.2638 k = 0.6585 0.1766-0.9658 ( 3908 PWs) bands (ev): -18.7577 -18.7577 -18.7088 -18.7088 -8.0116 -8.0116 -5.8228 -5.8228 -5.6499 -5.6499 -4.1934 -4.1934 -3.8879 -3.8879 -3.4976 -3.4976 -3.1895 -3.1895 -1.6788 -1.6788 3.2210 3.2210 3.5662 3.5662 3.9645 3.9645 7.3729 7.3729 7.8531 7.8531 8.0930 8.0930 9.2368 9.2368 11.8189 11.8189 12.0599 12.0599 13.2638 13.2638 k = 0.6548 0.1756-0.9414 ( 3912 PWs) bands (ev): -18.7588 -18.7588 -18.7089 -18.7089 -8.0126 -8.0126 -5.8223 -5.8223 -5.6449 -5.6449 -4.1934 -4.1934 -3.8812 -3.8812 -3.4983 -3.4983 -3.1899 -3.1899 -1.6783 -1.6783 3.2302 3.2302 3.5663 3.5663 3.9654 3.9654 7.3775 7.3775 7.8538 7.8538 8.0823 8.0823 9.2328 9.2328 11.8132 11.8132 12.0656 12.0656 13.2317 13.2317 k = 0.6511 0.1746-0.9171 ( 3914 PWs) bands (ev): -18.7604 -18.7604 -18.7089 -18.7089 -8.0140 -8.0140 -5.8220 -5.8220 -5.6384 -5.6384 -4.1937 -4.1937 -3.8729 -3.8729 -3.4984 -3.4984 -3.1899 -3.1899 -1.6774 -1.6774 3.2414 3.2414 3.5663 3.5663 3.9669 3.9669 7.3817 7.3817 7.8538 7.8538 8.0703 8.0703 9.2321 9.2321 11.7943 11.7943 12.0817 12.0817 13.1913 13.1913 k = 0.6474 0.1736-0.8927 ( 3922 PWs) bands (ev): -18.7625 -18.7625 -18.7090 -18.7090 -8.0156 -8.0156 -5.8215 -5.8215 -5.6304 -5.6304 -4.1940 -4.1940 -3.8631 -3.8631 -3.4979 -3.4979 -3.1893 -3.1893 -1.6761 -1.6761 3.2545 3.2545 3.5661 3.5661 3.9690 3.9690 7.3855 7.3855 7.8529 7.8529 8.0572 8.0572 9.2348 9.2348 11.7659 11.7659 12.1042 12.1042 13.1473 13.1473 k = 0.6437 0.1726-0.8684 ( 3918 PWs) bands (ev): -18.7649 -18.7649 -18.7091 -18.7091 -8.0174 -8.0174 -5.8210 -5.8210 -5.6211 -5.6211 -4.1945 -4.1945 -3.8517 -3.8517 -3.4968 -3.4968 -3.1883 -3.1883 -1.6743 -1.6743 3.2694 3.2694 3.5657 3.5657 3.9715 3.9715 7.3889 7.3889 7.8513 7.8513 8.0432 8.0432 9.2409 9.2409 11.7316 11.7316 12.1294 12.1294 13.1011 13.1011 k = 0.6401 0.1717-0.8440 ( 3920 PWs) bands (ev): -18.7676 -18.7676 -18.7092 -18.7092 -8.0195 -8.0195 -5.8202 -5.8202 -5.6107 -5.6107 -4.1951 -4.1951 -3.8390 -3.8390 -3.4951 -3.4951 -3.1867 -3.1867 -1.6721 -1.6721 3.2861 3.2861 3.5651 3.5651 3.9746 3.9746 7.3918 7.3918 7.8488 7.8488 8.0284 8.0284 9.2505 9.2505 11.6935 11.6935 12.1544 12.1544 13.0533 13.0533 k = 0.6364 0.1707-0.8197 ( 3914 PWs) bands (ev): -18.7707 -18.7707 -18.7094 -18.7094 -8.0219 -8.0219 -5.8192 -5.8192 -5.5992 -5.5992 -4.1956 -4.1956 -3.8250 -3.8250 -3.4926 -3.4926 -3.1846 -3.1846 -1.6695 -1.6695 3.3043 3.3043 3.5641 3.5641 3.9782 3.9782 7.3943 7.3943 7.8454 7.8454 8.0129 8.0129 9.2635 9.2635 11.6533 11.6533 12.1776 12.1776 13.0043 13.0043 k = 0.6327 0.1697-0.7953 ( 3908 PWs) bands (ev): -18.7741 -18.7741 -18.7097 -18.7097 -8.0245 -8.0245 -5.8178 -5.8178 -5.5867 -5.5867 -4.1962 -4.1962 -3.8098 -3.8098 -3.4895 -3.4895 -3.1819 -3.1819 -1.6665 -1.6665 3.3241 3.3241 3.5628 3.5628 3.9823 3.9823 7.3962 7.3962 7.8411 7.8411 7.9969 7.9969 9.2798 9.2798 11.6120 11.6120 12.1972 12.1972 12.9544 12.9544 k = 0.6290 0.1687-0.7710 ( 3906 PWs) bands (ev): -18.7777 -18.7777 -18.7102 -18.7102 -8.0273 -8.0273 -5.8162 -5.8162 -5.5734 -5.5734 -4.1966 -4.1966 -3.7934 -3.7934 -3.4857 -3.4857 -3.1787 -3.1787 -1.6632 -1.6632 3.3453 3.3453 3.5612 3.5612 3.9868 3.9868 7.3976 7.3976 7.8358 7.8358 7.9803 7.9803 9.2996 9.2996 11.5704 11.5704 12.2119 12.2119 12.9042 12.9042 k = 0.6253 0.1677-0.7467 ( 3904 PWs) bands (ev): -18.7815 -18.7815 -18.7107 -18.7107 -8.0303 -8.0303 -5.8142 -5.8142 -5.5594 -5.5594 -4.1969 -4.1969 -3.7761 -3.7761 -3.4812 -3.4812 -3.1750 -3.1750 -1.6596 -1.6596 3.3677 3.3677 3.5592 3.5592 3.9918 3.9918 7.3985 7.3985 7.8296 7.8296 7.9633 7.9633 9.3228 9.3228 11.5293 11.5293 12.2203 12.2203 12.8542 12.8542 k = 0.6216 0.1667-0.7223 ( 3910 PWs) bands (ev): -18.7855 -18.7855 -18.7113 -18.7113 -8.0335 -8.0335 -5.8120 -5.8120 -5.5446 -5.5446 -4.1971 -4.1971 -3.7578 -3.7578 -3.4759 -3.4759 -3.1708 -3.1708 -1.6558 -1.6558 3.3912 3.3912 3.5569 3.5569 3.9973 3.9973 7.3988 7.3988 7.8224 7.8224 7.9458 7.9458 9.3492 9.3492 11.4892 11.4892 12.2211 12.2211 12.8052 12.8052 k = 0.6179 0.1657-0.6980 ( 3914 PWs) bands (ev): -18.7897 -18.7897 -18.7121 -18.7121 -8.0369 -8.0369 -5.8096 -5.8096 -5.5291 -5.5291 -4.1971 -4.1971 -3.7386 -3.7386 -3.4699 -3.4699 -3.1661 -3.1661 -1.6518 -1.6518 3.4158 3.4158 3.5544 3.5544 4.0031 4.0031 7.3984 7.3984 7.8142 7.8142 7.9279 7.9279 9.3789 9.3789 11.4508 11.4508 12.2129 12.2129 12.7578 12.7578 k = 0.6143 0.1647-0.6736 ( 3908 PWs) bands (ev): -18.7941 -18.7941 -18.7130 -18.7130 -8.0405 -8.0405 -5.8069 -5.8069 -5.5131 -5.5131 -4.1969 -4.1969 -3.7186 -3.7186 -3.4630 -3.4630 -3.1609 -3.1609 -1.6478 -1.6478 3.4411 3.4411 3.5517 3.5517 4.0093 4.0093 7.3972 7.3972 7.8048 7.8048 7.9097 7.9097 9.4118 9.4118 11.4145 11.4145 12.1949 12.1949 12.7124 12.7124 k = 0.6106 0.1637-0.6493 ( 3908 PWs) bands (ev): -18.7986 -18.7986 -18.7140 -18.7140 -8.0443 -8.0443 -5.8041 -5.8041 -5.4965 -5.4965 -4.1964 -4.1964 -3.6978 -3.6978 -3.4554 -3.4554 -3.1552 -3.1552 -1.6438 -1.6438 3.4667 3.4667 3.5492 3.5492 4.0159 4.0159 7.3952 7.3952 7.7944 7.7944 7.8911 7.8911 9.4479 9.4479 11.3810 11.3810 12.1671 12.1671 12.6687 12.6687 k = 0.6069 0.1628-0.6249 ( 3920 PWs) bands (ev): -18.8031 -18.8031 -18.7151 -18.7151 -8.0482 -8.0482 -5.8013 -5.8013 -5.4793 -5.4793 -4.1957 -4.1957 -3.6764 -3.6764 -3.4469 -3.4469 -3.1492 -3.1492 -1.6399 -1.6399 3.4915 3.4915 3.5479 3.5479 4.0228 4.0228 7.3920 7.3920 7.7830 7.7830 7.8722 7.8722 9.4869 9.4869 11.3505 11.3505 12.1303 12.1303 12.6255 12.6255 k = 0.6032 0.1618-0.6006 ( 3914 PWs) bands (ev): -18.8078 -18.8078 -18.7163 -18.7163 -8.0523 -8.0523 -5.7984 -5.7984 -5.4618 -5.4618 -4.1947 -4.1947 -3.6544 -3.6544 -3.4377 -3.4377 -3.1428 -3.1428 -1.6362 -1.6362 3.5118 3.5118 3.5517 3.5517 4.0300 4.0300 7.3874 7.3874 7.7704 7.7704 7.8532 7.8532 9.5289 9.5289 11.3237 11.3237 12.0858 12.0858 12.5814 12.5814 k = 0.5995 0.1608-0.5762 ( 3914 PWs) bands (ev): -18.8125 -18.8125 -18.7176 -18.7176 -8.0564 -8.0564 -5.7956 -5.7956 -5.4438 -5.4438 -4.1934 -4.1934 -3.6317 -3.6317 -3.4277 -3.4277 -3.1360 -3.1360 -1.6328 -1.6328 3.5204 3.5204 3.5675 3.5675 4.0375 4.0375 7.3813 7.3813 7.7569 7.7569 7.8341 7.8341 9.5736 9.5736 11.3008 11.3008 12.0358 12.0358 12.5352 12.5352 k = 0.5958 0.1598-0.5519 ( 3916 PWs) bands (ev): -18.8173 -18.8173 -18.7190 -18.7190 -8.0607 -8.0607 -5.7928 -5.7928 -5.4255 -5.4255 -4.1918 -4.1918 -3.6085 -3.6085 -3.4169 -3.4169 -3.1290 -3.1290 -1.6299 -1.6299 3.5201 3.5201 3.5926 3.5926 4.0451 4.0451 7.3731 7.3731 7.7425 7.7425 7.8152 7.8152 9.6210 9.6210 11.2821 11.2821 11.9819 11.9819 12.4872 12.4872 k = 0.5921 0.1588-0.5275 ( 3910 PWs) bands (ev): -18.8220 -18.8220 -18.7204 -18.7204 -8.0650 -8.0650 -5.7902 -5.7902 -5.4070 -5.4070 -4.1899 -4.1899 -3.5849 -3.5849 -3.4053 -3.4053 -3.1218 -3.1218 -1.6275 -1.6275 3.5170 3.5170 3.6208 3.6208 4.0530 4.0530 7.3626 7.3626 7.7275 7.7275 7.7964 7.7964 9.6708 9.6708 11.2678 11.2678 11.9260 11.9260 12.4386 12.4386 k = 0.5885 0.1578-0.5032 ( 3914 PWs) bands (ev): -18.8268 -18.8268 -18.7220 -18.7220 -8.0694 -8.0694 -5.7878 -5.7878 -5.3883 -5.3883 -4.1876 -4.1876 -3.5607 -3.5607 -3.3930 -3.3930 -3.1144 -3.1144 -1.6257 -1.6257 3.5129 3.5129 3.6504 3.6504 4.0610 4.0610 7.3494 7.3494 7.7121 7.7121 7.7778 7.7778 9.7230 9.7230 11.2582 11.2582 11.8694 11.8694 12.3904 12.3904 k = 0.5848 0.1568-0.4788 ( 3922 PWs) bands (ev): -18.8315 -18.8315 -18.7236 -18.7236 -8.0738 -8.0738 -5.7856 -5.7856 -5.3694 -5.3694 -4.1851 -4.1851 -3.5362 -3.5362 -3.3801 -3.3801 -3.1069 -3.1069 -1.6246 -1.6246 3.5085 3.5085 3.6805 3.6805 4.0692 4.0692 7.3331 7.3331 7.6967 7.6967 7.7594 7.7594 9.7772 9.7772 11.2531 11.2531 11.8134 11.8134 12.3434 12.3434 k = 0.5811 0.1558-0.4545 ( 3929 PWs) bands (ev): -18.8362 -18.8362 -18.7252 -18.7252 -8.0783 -8.0783 -5.7836 -5.7836 -5.3505 -5.3505 -4.1823 -4.1823 -3.5114 -3.5114 -3.3665 -3.3665 -3.0992 -3.0992 -1.6244 -1.6244 3.5041 3.5041 3.7111 3.7111 4.0774 4.0774 7.3137 7.3137 7.6815 7.6815 7.7412 7.7412 9.8333 9.8333 11.2526 11.2526 11.7586 11.7586 12.2977 12.2977 k = 0.5774 0.1549-0.4301 ( 3931 PWs) bands (ev): -18.8409 -18.8409 -18.7269 -18.7269 -8.0827 -8.0827 -5.7819 -5.7819 -5.3317 -5.3317 -4.1793 -4.1793 -3.4863 -3.4863 -3.3523 -3.3523 -3.0916 -3.0916 -1.6251 -1.6251 3.4998 3.4998 3.7417 3.7417 4.0857 4.0857 7.2909 7.2909 7.6668 7.6668 7.7232 7.7232 9.8910 9.8910 11.2564 11.2564 11.7060 11.7060 12.2536 12.2536 k = 0.5737 0.1539-0.4058 ( 3934 PWs) bands (ev): -18.8454 -18.8454 -18.7286 -18.7286 -8.0871 -8.0871 -5.7804 -5.7804 -5.3130 -5.3130 -4.1760 -4.1760 -3.4610 -3.4610 -3.3375 -3.3375 -3.0840 -3.0840 -1.6268 -1.6268 3.4957 3.4957 3.7724 3.7724 4.0940 4.0940 7.2649 7.2649 7.6527 7.6527 7.7054 7.7054 9.9501 9.9501 11.2642 11.2642 11.6562 11.6562 12.2111 12.2111 k = 0.5700 0.1529-0.3815 ( 3940 PWs) bands (ev): -18.8499 -18.8499 -18.7303 -18.7303 -8.0914 -8.0914 -5.7792 -5.7792 -5.2946 -5.2946 -4.1724 -4.1724 -3.4356 -3.4356 -3.3222 -3.3222 -3.0764 -3.0764 -1.6295 -1.6295 3.4920 3.4920 3.8030 3.8030 4.1023 4.1023 7.2359 7.2359 7.6392 7.6392 7.6877 7.6877 10.0103 10.0103 11.2753 11.2753 11.6097 11.6097 12.1705 12.1705 k = 0.5663 0.1519-0.3571 ( 3942 PWs) bands (ev): -18.8542 -18.8542 -18.7320 -18.7320 -8.0957 -8.0957 -5.7783 -5.7783 -5.2765 -5.2765 -4.1687 -4.1687 -3.4103 -3.4103 -3.3065 -3.3065 -3.0689 -3.0689 -1.6332 -1.6332 3.4888 3.4888 3.8333 3.8333 4.1105 4.1105 7.2043 7.2043 7.6263 7.6263 7.6702 7.6702 10.0711 10.0711 11.2887 11.2887 11.5675 11.5675 12.1317 12.1317 k = 0.5627 0.1509-0.3328 ( 3943 PWs) bands (ev): -18.8585 -18.8585 -18.7337 -18.7337 -8.0999 -8.0999 -5.7776 -5.7776 -5.2588 -5.2588 -4.1648 -4.1648 -3.3852 -3.3852 -3.2902 -3.2902 -3.0616 -3.0616 -1.6381 -1.6381 3.4860 3.4860 3.8632 3.8632 4.1186 4.1186 7.1705 7.1705 7.6137 7.6137 7.6529 7.6529 10.1324 10.1324 11.3026 11.3026 11.5309 11.5309 12.0949 12.0949 k = 0.5590 0.1499-0.3084 ( 3937 PWs) bands (ev): -18.8625 -18.8625 -18.7353 -18.7353 -8.1040 -8.1040 -5.7772 -5.7772 -5.2416 -5.2416 -4.1608 -4.1608 -3.3606 -3.3606 -3.2733 -3.2733 -3.0545 -3.0545 -1.6440 -1.6440 3.4837 3.4837 3.8925 3.8925 4.1267 4.1267 7.1351 7.1351 7.6014 7.6014 7.6358 7.6358 10.1936 10.1936 11.3144 11.3144 11.5020 11.5020 12.0601 12.0601 k = 0.5553 0.1489-0.2841 ( 3933 PWs) bands (ev): -18.8664 -18.8664 -18.7370 -18.7370 -8.1079 -8.1079 -5.7770 -5.7770 -5.2250 -5.2250 -4.1567 -4.1567 -3.3368 -3.3368 -3.2558 -3.2558 -3.0476 -3.0476 -1.6509 -1.6509 3.4820 3.4820 3.9211 3.9211 4.1347 4.1347 7.0985 7.0985 7.5893 7.5893 7.6191 7.6191 10.2543 10.2543 11.3197 11.3197 11.4844 11.4844 12.0273 12.0273 k = 0.5516 0.1479-0.2597 ( 3936 PWs) bands (ev): -18.8702 -18.8702 -18.7386 -18.7386 -8.1117 -8.1117 -5.7770 -5.7770 -5.2091 -5.2091 -4.1526 -4.1526 -3.3140 -3.3140 -3.2376 -3.2376 -3.0409 -3.0409 -1.6589 -1.6589 3.4808 3.4808 3.9489 3.9489 4.1425 4.1425 7.0613 7.0613 7.5772 7.5772 7.6028 7.6028 10.3141 10.3141 11.3150 11.3150 11.4808 11.4808 11.9965 11.9965 k = 0.5479 0.1469-0.2354 ( 3938 PWs) bands (ev): -18.8737 -18.8737 -18.7401 -18.7401 -8.1153 -8.1153 -5.7771 -5.7771 -5.1939 -5.1939 -4.1486 -4.1486 -3.2928 -3.2928 -3.2186 -3.2186 -3.0346 -3.0346 -1.6677 -1.6677 3.4801 3.4801 3.9756 3.9756 4.1502 4.1502 7.0240 7.0240 7.5652 7.5652 7.5871 7.5871 10.3724 10.3724 11.3011 11.3011 11.4897 11.4897 11.9679 11.9679 k = 0.5442 0.1460-0.2110 ( 3938 PWs) bands (ev): -18.8770 -18.8770 -18.7415 -18.7415 -8.1187 -8.1187 -5.7775 -5.7775 -5.1796 -5.1796 -4.1446 -4.1446 -3.2732 -3.2732 -3.1989 -3.1989 -3.0285 -3.0285 -1.6773 -1.6773 3.4800 3.4800 4.0010 4.0010 4.1577 4.1577 6.9871 6.9871 7.5532 7.5532 7.5718 7.5718 10.4287 10.4287 11.2819 11.2819 11.5061 11.5061 11.9413 11.9413 k = 0.5405 0.1450-0.1867 ( 3939 PWs) bands (ev): -18.8801 -18.8801 -18.7429 -18.7429 -8.1220 -8.1220 -5.7779 -5.7779 -5.1661 -5.1661 -4.1407 -4.1407 -3.2554 -3.2554 -3.1786 -3.1786 -3.0228 -3.0228 -1.6875 -1.6875 3.4803 3.4803 4.0249 4.0249 4.1652 4.1652 6.9511 6.9511 7.5414 7.5414 7.5573 7.5573 10.4824 10.4824 11.2609 11.2609 11.5260 11.5260 11.9168 11.9168 k = 0.5369 0.1440-0.1623 ( 3946 PWs) bands (ev): -18.8830 -18.8830 -18.7442 -18.7442 -8.1249 -8.1249 -5.7784 -5.7784 -5.1537 -5.1537 -4.1369 -4.1369 -3.2395 -3.2395 -3.1581 -3.1581 -3.0174 -3.0174 -1.6980 -1.6980 3.4810 3.4810 4.0472 4.0472 4.1726 4.1726 6.9165 6.9165 7.5299 7.5299 7.5436 7.5436 10.5329 10.5329 11.2398 11.2398 11.5472 11.5472 11.8945 11.8945 k = 0.5332 0.1430-0.1380 ( 3944 PWs) bands (ev): -18.8857 -18.8857 -18.7454 -18.7454 -8.1277 -8.1277 -5.7790 -5.7790 -5.1422 -5.1422 -4.1334 -4.1334 -3.2253 -3.2253 -3.1378 -3.1378 -3.0123 -3.0123 -1.7088 -1.7088 3.4820 3.4820 4.0675 4.0675 4.1800 4.1800 6.8837 6.8837 7.5188 7.5188 7.5308 7.5308 10.5798 10.5798 11.2197 11.2197 11.5685 11.5685 11.8742 11.8742 k = 0.5295 0.1420-0.1136 ( 3957 PWs) bands (ev): -18.8881 -18.8881 -18.7465 -18.7465 -8.1302 -8.1302 -5.7796 -5.7796 -5.1318 -5.1318 -4.1301 -4.1301 -3.2128 -3.2128 -3.1183 -3.1183 -3.0075 -3.0075 -1.7196 -1.7196 3.4832 3.4832 4.0856 4.0856 4.1874 4.1874 6.8531 6.8531 7.5081 7.5081 7.5190 7.5190 10.6226 10.6226 11.2009 11.2009 11.5898 11.5898 11.8560 11.8560 k = 0.5258 0.1410-0.0893 ( 3959 PWs) bands (ev): -18.8902 -18.8902 -18.7475 -18.7475 -8.1324 -8.1324 -5.7802 -5.7802 -5.1226 -5.1226 -4.1272 -4.1272 -3.2018 -3.2018 -3.1001 -3.1001 -3.0030 -3.0030 -1.7300 -1.7300 3.4845 3.4845 4.1013 4.1013 4.1947 4.1947 6.8250 6.8250 7.4982 7.4982 7.5083 7.5083 10.6608 10.6608 11.1835 11.1835 11.6111 11.6111 11.8400 11.8400 k = 0.5221 0.1400-0.0649 ( 3963 PWs) bands (ev): -18.8920 -18.8920 -18.7483 -18.7483 -8.1344 -8.1344 -5.7807 -5.7807 -5.1145 -5.1145 -4.1245 -4.1245 -3.1923 -3.1923 -3.0836 -3.0836 -2.9988 -2.9988 -1.7398 -1.7398 3.4859 3.4859 4.1146 4.1146 4.2019 4.2019 6.7999 6.7999 7.4890 7.4890 7.4990 7.4990 10.6942 10.6942 11.1678 11.1678 11.6329 11.6329 11.8261 11.8261 k = 0.5184 0.1390-0.0406 ( 3957 PWs) bands (ev): -18.8936 -18.8936 -18.7491 -18.7491 -8.1361 -8.1361 -5.7813 -5.7813 -5.1076 -5.1076 -4.1222 -4.1222 -3.1843 -3.1843 -3.0693 -3.0693 -2.9948 -2.9948 -1.7488 -1.7488 3.4873 3.4873 4.1254 4.1254 4.2088 4.2088 6.7781 6.7781 7.4808 7.4808 7.4910 7.4910 10.7226 10.7226 11.1539 11.1539 11.6554 11.6554 11.8143 11.8143 k = 0.5147 0.1380-0.0163 ( 3959 PWs) bands (ev): -18.8949 -18.8949 -18.7497 -18.7497 -8.1374 -8.1374 -5.7817 -5.7817 -5.1019 -5.1019 -4.1202 -4.1202 -3.1777 -3.1777 -3.0574 -3.0574 -2.9911 -2.9911 -1.7565 -1.7565 3.4885 3.4885 4.1339 4.1339 4.2151 4.2151 6.7598 6.7598 7.4739 7.4739 7.4844 7.4844 10.7460 10.7460 11.1419 11.1419 11.6788 11.6788 11.8049 11.8049 k = 0.5111 0.1371 0.0081 ( 3969 PWs) bands (ev): -18.8960 -18.8960 -18.7501 -18.7501 -8.1385 -8.1385 -5.7821 -5.7821 -5.0974 -5.0974 -4.1187 -4.1187 -3.1725 -3.1725 -3.0482 -3.0482 -2.9878 -2.9878 -1.7629 -1.7629 3.4896 3.4896 4.1402 4.1402 4.2205 4.2205 6.7454 6.7454 7.4682 7.4682 7.4793 7.4793 10.7642 10.7642 11.1321 11.1321 11.7029 11.7029 11.7977 11.7977 k = 0.5074 0.1361 0.0324 ( 3967 PWs) bands (ev): -18.8967 -18.8967 -18.7505 -18.7505 -8.1393 -8.1393 -5.7824 -5.7824 -5.0943 -5.0943 -4.1176 -4.1176 -3.1688 -3.1688 -3.0418 -3.0418 -2.9851 -2.9851 -1.7676 -1.7676 3.4904 3.4904 4.1445 4.1445 4.2246 4.2246 6.7349 6.7349 7.4641 7.4641 7.4756 7.4756 10.7772 10.7772 11.1247 11.1247 11.7268 11.7268 11.7933 11.7933 k = 0.5037 0.1351 0.0568 ( 3977 PWs) bands (ev): -18.8971 -18.8971 -18.7507 -18.7507 -8.1398 -8.1398 -5.7825 -5.7825 -5.0923 -5.0923 -4.1170 -4.1170 -3.1666 -3.1666 -3.0380 -3.0380 -2.9834 -2.9834 -1.7705 -1.7705 3.4909 3.4909 4.1470 4.1470 4.2272 4.2272 6.7285 6.7285 7.4616 7.4616 7.4733 7.4733 10.7851 10.7851 11.1202 11.1202 11.7475 11.7475 11.7930 11.7930 k = 0.5000 0.1341 0.0811 ( 3978 PWs) bands (ev): -18.8973 -18.8973 -18.7508 -18.7508 -8.1399 -8.1399 -5.7826 -5.7826 -5.0917 -5.0917 -4.1167 -4.1167 -3.1659 -3.1659 -3.0367 -3.0367 -2.9828 -2.9828 -1.7715 -1.7715 3.4910 3.4910 4.1479 4.1479 4.2280 4.2280 6.7264 6.7264 7.4608 7.4608 7.4726 7.4726 10.7877 10.7877 11.1186 11.1186 11.7568 11.7568 11.7964 11.7964 k = 0.5000-0.8651-0.5235 ( 3912 PWs) bands (ev): -18.7559 -18.7559 -18.7095 -18.7095 -8.0005 -8.0005 -5.9013 -5.9013 -5.6017 -5.6017 -4.2363 -4.2363 -3.8225 -3.8225 -3.4189 -3.4189 -3.2434 -3.2434 -1.7545 -1.7545 3.3041 3.3041 3.6171 3.6171 3.9970 3.9970 7.1745 7.1745 7.7726 7.7726 8.0182 8.0182 9.7407 9.7407 11.0410 11.0410 12.2493 12.2493 12.9563 12.9563 k = 0.5211-0.8562-0.5180 ( 3907 PWs) bands (ev): -18.7559 -18.7559 -18.7095 -18.7095 -8.0005 -8.0005 -5.9008 -5.9008 -5.6020 -5.6020 -4.2361 -4.2361 -3.8229 -3.8229 -3.4195 -3.4195 -3.2430 -3.2430 -1.7540 -1.7540 3.3035 3.3035 3.6167 3.6167 3.9968 3.9968 7.1758 7.1758 7.7732 7.7732 8.0186 8.0186 9.7355 9.7355 11.0486 11.0486 12.2466 12.2466 12.9572 12.9572 k = 0.5423-0.8473-0.5126 ( 3907 PWs) bands (ev): -18.7559 -18.7559 -18.7095 -18.7095 -8.0008 -8.0008 -5.8995 -5.8995 -5.6027 -5.6027 -4.2353 -4.2353 -3.8240 -3.8240 -3.4212 -3.4212 -3.2419 -3.2419 -1.7525 -1.7525 3.3019 3.3019 3.6157 3.6157 3.9961 3.9961 7.1797 7.1797 7.7748 7.7748 8.0200 8.0200 9.7203 9.7203 11.0708 11.0708 12.2386 12.2386 12.9603 12.9603 k = 0.5634-0.8383-0.5072 ( 3905 PWs) bands (ev): -18.7560 -18.7560 -18.7095 -18.7095 -8.0011 -8.0011 -5.8973 -5.8973 -5.6040 -5.6040 -4.2341 -4.2341 -3.8259 -3.8259 -3.4241 -3.4241 -3.2401 -3.2401 -1.7500 -1.7500 3.2993 3.2993 3.6141 3.6141 3.9950 3.9950 7.1861 7.1861 7.7775 7.7775 8.0222 8.0222 9.6962 9.6962 11.1066 11.1066 12.2258 12.2258 12.9656 12.9656 k = 0.5845-0.8294-0.5018 ( 3911 PWs) bands (ev): -18.7560 -18.7560 -18.7095 -18.7095 -8.0016 -8.0016 -5.8942 -5.8942 -5.6057 -5.6057 -4.2324 -4.2324 -3.8286 -3.8286 -3.4280 -3.4280 -3.2376 -3.2376 -1.7466 -1.7466 3.2957 3.2957 3.6118 3.6118 3.9935 3.9935 7.1950 7.1950 7.7811 7.7811 8.0253 8.0253 9.6650 9.6650 11.1540 11.1540 12.2086 12.2086 12.9736 12.9736 k = 0.6057-0.8204-0.4964 ( 3906 PWs) bands (ev): -18.7561 -18.7561 -18.7094 -18.7094 -8.0023 -8.0023 -5.8904 -5.8904 -5.6079 -5.6079 -4.2302 -4.2302 -3.8319 -3.8319 -3.4328 -3.4328 -3.2345 -3.2345 -1.7424 -1.7424 3.2912 3.2912 3.6089 3.6089 3.9917 3.9917 7.2060 7.2060 7.7857 7.7857 8.0291 8.0291 9.6282 9.6282 11.2109 11.2109 12.1880 12.1880 12.9845 12.9845 k = 0.6268-0.8115-0.4910 ( 3908 PWs) bands (ev): -18.7562 -18.7562 -18.7094 -18.7094 -8.0030 -8.0030 -5.8857 -5.8857 -5.6106 -5.6106 -4.2277 -4.2277 -3.8358 -3.8358 -3.4384 -3.4384 -3.2309 -3.2309 -1.7374 -1.7374 3.2858 3.2858 3.6056 3.6056 3.9894 3.9894 7.2191 7.2191 7.7911 7.7911 8.0337 8.0337 9.5877 9.5877 11.2755 11.2755 12.1646 12.1646 12.9988 12.9988 k = 0.6479-0.8026-0.4856 ( 3900 PWs) bands (ev): -18.7563 -18.7563 -18.7094 -18.7094 -8.0038 -8.0038 -5.8804 -5.8804 -5.6137 -5.6137 -4.2247 -4.2247 -3.8404 -3.8404 -3.4446 -3.4446 -3.2269 -3.2269 -1.7317 -1.7317 3.2798 3.2798 3.6018 3.6018 3.9870 3.9870 7.2339 7.2339 7.7972 7.7972 8.0389 8.0389 9.5449 9.5449 11.3456 11.3456 12.1396 12.1396 13.0167 13.0167 k = 0.6690-0.7936-0.4802 ( 3900 PWs) bands (ev): -18.7564 -18.7564 -18.7093 -18.7093 -8.0047 -8.0047 -5.8745 -5.8745 -5.6172 -5.6172 -4.2214 -4.2214 -3.8454 -3.8454 -3.4513 -3.4513 -3.2225 -3.2225 -1.7256 -1.7256 3.2731 3.2731 3.5976 3.5976 3.9843 3.9843 7.2501 7.2501 7.8038 7.8038 8.0448 8.0448 9.5011 9.5011 11.4193 11.4193 12.1138 12.1138 13.0384 13.0384 k = 0.6902-0.7847-0.4748 ( 3902 PWs) bands (ev): -18.7565 -18.7565 -18.7093 -18.7093 -8.0057 -8.0057 -5.8679 -5.8679 -5.6211 -5.6211 -4.2178 -4.2178 -3.8509 -3.8509 -3.4582 -3.4582 -3.2179 -3.2179 -1.7190 -1.7190 3.2660 3.2660 3.5932 3.5932 3.9814 3.9814 7.2674 7.2674 7.8109 7.8109 8.0511 8.0511 9.4574 9.4574 11.4948 11.4948 12.0883 12.0883 13.0643 13.0643 k = 0.7113-0.7757-0.4694 ( 3901 PWs) bands (ev): -18.7567 -18.7567 -18.7092 -18.7092 -8.0067 -8.0067 -5.8609 -5.8609 -5.6254 -5.6254 -4.2139 -4.2139 -3.8568 -3.8568 -3.4653 -3.4653 -3.2131 -3.2131 -1.7122 -1.7122 3.2585 3.2585 3.5886 3.5886 3.9785 3.9785 7.2854 7.2854 7.8182 7.8182 8.0578 8.0578 9.4146 9.4146 11.5698 11.5698 12.0645 12.0645 13.0945 13.0945 k = 0.7324-0.7668-0.4640 ( 3903 PWs) bands (ev): -18.7569 -18.7569 -18.7091 -18.7091 -8.0077 -8.0077 -5.8536 -5.8536 -5.6299 -5.6299 -4.2099 -4.2099 -3.8629 -3.8629 -3.4724 -3.4724 -3.2083 -3.2083 -1.7053 -1.7053 3.2508 3.2508 3.5840 3.5840 3.9755 3.9755 7.3038 7.3038 7.8257 7.8257 8.0648 8.0648 9.3735 9.3735 11.6420 11.6420 12.0440 12.0440 13.1289 13.1289 k = 0.7536-0.7579-0.4585 ( 3906 PWs) bands (ev): -18.7570 -18.7570 -18.7091 -18.7091 -8.0087 -8.0087 -5.8459 -5.8459 -5.6347 -5.6347 -4.2057 -4.2057 -3.8692 -3.8692 -3.4793 -3.4793 -3.2034 -3.2034 -1.6983 -1.6983 3.2431 3.2431 3.5793 3.5793 3.9725 3.9725 7.3222 7.3222 7.8330 7.8330 8.0719 8.0719 9.3347 9.3347 11.7078 11.7078 12.0293 12.0293 13.1676 13.1676 k = 0.7747-0.7489-0.4531 ( 3907 PWs) bands (ev): -18.7572 -18.7572 -18.7090 -18.7090 -8.0097 -8.0097 -5.8382 -5.8382 -5.6397 -5.6397 -4.2015 -4.2015 -3.8755 -3.8755 -3.4859 -3.4859 -3.1986 -3.1986 -1.6915 -1.6915 3.2354 3.2354 3.5747 3.5747 3.9697 3.9697 7.3401 7.3401 7.8402 7.8402 8.0791 8.0791 9.2987 9.2987 11.7625 11.7625 12.0245 12.0245 13.2097 13.2097 k = 0.7958-0.7400-0.4477 ( 3906 PWs) bands (ev): -18.7574 -18.7574 -18.7089 -18.7089 -8.0107 -8.0107 -5.8304 -5.8304 -5.6448 -5.6448 -4.1974 -4.1974 -3.8818 -3.8818 -3.4920 -3.4920 -3.1939 -3.1939 -1.6850 -1.6850 3.2280 3.2280 3.5703 3.5703 3.9670 3.9670 7.3571 7.3571 7.8469 7.8469 8.0862 8.0862 9.2659 9.2659 11.8002 11.8002 12.0343 12.0343 13.2511 13.2511 k = 0.8170-0.7310-0.4423 ( 3908 PWs) bands (ev): -18.7577 -18.7577 -18.7088 -18.7088 -8.0116 -8.0116 -5.8228 -5.8228 -5.6499 -5.6499 -4.1934 -4.1934 -3.8879 -3.8879 -3.4976 -3.4976 -3.1895 -3.1895 -1.6788 -1.6788 3.2210 3.2210 3.5662 3.5662 3.9645 3.9645 7.3729 7.3729 7.8531 7.8531 8.0930 8.0930 9.2368 9.2368 11.8189 11.8189 12.0599 12.0599 13.2638 13.2638 Writing output data file Ba2NCl.save init_run : 0.46s CPU 0.69s WALL ( 1 calls) electrons : 174.86s CPU 176.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 174.86s CPU 176.64s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 297 calls) cegterg : 161.23s CPU 162.64s WALL ( 417 calls) Called by sum_band: Called by *egterg: h_psi : 126.56s CPU 127.64s WALL ( 6505 calls) s_psi : 3.05s CPU 3.06s WALL ( 6505 calls) g_psi : 0.13s CPU 0.15s WALL ( 5791 calls) cdiaghg : 33.50s CPU 33.82s WALL ( 6088 calls) cegterg:over : 3.35s CPU 3.41s WALL ( 5791 calls) cegterg:upda : 3.34s CPU 3.40s WALL ( 5791 calls) cegterg:last : 1.44s CPU 1.42s WALL ( 1046 calls) cdiaghg:chol : 2.04s CPU 1.96s WALL ( 6088 calls) cdiaghg:inve : 1.09s CPU 1.10s WALL ( 6088 calls) cdiaghg:para : 1.90s CPU 1.93s WALL ( 12176 calls) Called by h_psi: h_psi:vloc : 119.58s CPU 120.60s WALL ( 6505 calls) h_psi:vnl : 6.88s CPU 6.91s WALL ( 6505 calls) add_vuspsi : 3.54s CPU 3.51s WALL ( 6505 calls) General routines calbec : 3.33s CPU 3.38s WALL ( 6505 calls) fft : 0.03s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 108.37s CPU 109.29s WALL ( 539780 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.13s CPU 0.14s WALL ( 594 calls) Parallel routines fft_scatter : 24.86s CPU 25.04s WALL ( 539803 calls) PWSCF : 3m 7.08s CPU 3m25.01s WALL This run was terminated on: 14:16:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=