Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:13:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZnPo.save/ file Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 34 9 1457 928 138 Max 47 35 10 1463 944 144 Sum 2233 1663 475 70049 44975 6735 bravais-lattice index = 14 lattice parameter (alat) = 8.4303 a.u. unit-cell volume = 423.6606 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.430326 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Po read from file: /home/autes/Pseudo/Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: b83a330bf4f76001f5723c9cad49035a Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Po 16.00 210.00000 Po( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113208 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377358), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386792), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 0.0454545), wk = 0.0029940 k( 156) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029940 k( 157) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029940 k( 158) = ( 0.0795455 0.0795455 0.0795454), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725806), wk = 0.0029940 k( 215) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029940 k( 216) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029940 k( 217) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029940 k( 218) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029940 k( 219) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029940 k( 220) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029940 k( 221) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029940 k( 222) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029940 k( 223) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029940 k( 224) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029940 k( 225) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029940 k( 226) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029940 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 229) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029940 k( 230) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029940 k( 231) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029940 k( 232) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029940 k( 233) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029940 k( 234) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029940 k( 235) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029940 k( 236) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029940 k( 237) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029940 k( 238) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029940 k( 239) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029940 k( 240) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029940 k( 241) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029940 k( 242) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029940 k( 243) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029940 k( 244) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029940 k( 245) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029940 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 248) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029940 k( 249) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029940 k( 250) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029940 k( 251) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029940 k( 252) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029940 k( 253) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029940 k( 254) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029940 k( 255) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029940 k( 256) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029940 k( 257) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029940 k( 258) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029940 k( 259) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029940 k( 260) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029940 k( 261) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029940 k( 262) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029940 k( 263) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029940 k( 264) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029940 k( 265) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029940 k( 266) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029940 k( 267) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029940 k( 268) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029940 k( 269) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029940 k( 270) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029940 k( 271) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029940 k( 272) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029940 k( 273) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029940 k( 274) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029940 k( 275) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029940 k( 276) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029940 k( 277) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029940 k( 278) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029940 k( 279) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029940 k( 280) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029940 k( 281) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029940 k( 282) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 285) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029940 k( 286) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029940 k( 287) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725806), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 70049 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 44975 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 246, 36) NL pseudopotentials 0.13 Mb ( 123, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1458) G-vector shells 0.00 Mb ( 453) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 246, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.07 Mb ( 68, 2, 36) The potential is recalculated from file : ./ZnPo.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.9 secs Computing kpt #: 2 total cpu time spent up to now is 44.0 secs Computing kpt #: 3 total cpu time spent up to now is 45.0 secs Computing kpt #: 4 total cpu time spent up to now is 46.1 secs Computing kpt #: 5 total cpu time spent up to now is 47.1 secs Computing kpt #: 6 total cpu time spent up to now is 48.2 secs Computing kpt #: 7 total cpu time spent up to now is 49.2 secs Computing kpt #: 8 total cpu time spent up to now is 50.3 secs Computing kpt #: 9 total cpu time spent up to now is 51.3 secs Computing kpt #: 10 total cpu time spent up to now is 52.4 secs Computing kpt #: 11 total cpu time spent up to now is 53.4 secs Computing kpt #: 12 total cpu time spent up to now is 54.5 secs Computing kpt #: 13 total cpu time spent up to now is 55.5 secs Computing kpt #: 14 total cpu time spent up to now is 56.6 secs Computing kpt #: 15 total cpu time spent up to now is 57.7 secs Computing kpt #: 16 total cpu time spent up to now is 58.7 secs Computing kpt #: 17 total cpu time spent up to now is 59.8 secs Computing kpt #: 18 total cpu time spent up to now is 60.9 secs Computing kpt #: 19 total cpu time spent up to now is 62.1 secs Computing kpt #: 20 total cpu time spent up to now is 63.2 secs Computing kpt #: 21 total cpu time spent up to now is 64.5 secs Computing kpt #: 22 total cpu time spent up to now is 65.9 secs Computing kpt #: 23 total cpu time spent up to now is 67.1 secs Computing kpt #: 24 total cpu time spent up to now is 68.6 secs Computing kpt #: 25 total cpu time spent up to now is 69.9 secs Computing kpt #: 26 total cpu time spent up to now is 71.3 secs Computing kpt #: 27 total cpu time spent up to now is 72.7 secs Computing kpt #: 28 total cpu time spent up to now is 74.0 secs Computing kpt #: 29 total cpu time spent up to now is 75.7 secs Computing kpt #: 30 total cpu time spent up to now is 77.5 secs Computing kpt #: 31 total cpu time spent up to now is 79.5 secs Computing kpt #: 32 total cpu time spent up to now is 81.5 secs Computing kpt #: 33 total cpu time spent up to now is 83.0 secs Computing kpt #: 34 total cpu time spent up to now is 84.4 secs Computing kpt #: 35 total cpu time spent up to now is 85.7 secs Computing kpt #: 36 total cpu time spent up to now is 87.1 secs Computing kpt #: 37 total cpu time spent up to now is 88.8 secs Computing kpt #: 38 total cpu time spent up to now is 90.2 secs Computing kpt #: 39 total cpu time spent up to now is 91.8 secs Computing kpt #: 40 total cpu time spent up to now is 93.3 secs Computing kpt #: 41 total cpu time spent up to now is 94.7 secs Computing kpt #: 42 total cpu time spent up to now is 96.2 secs Computing kpt #: 43 total cpu time spent up to now is 97.9 secs Computing kpt #: 44 total cpu time spent up to now is 99.5 secs Computing kpt #: 45 total cpu time spent up to now is 101.0 secs Computing kpt #: 46 total cpu time spent up to now is 102.4 secs Computing kpt #: 47 total cpu time spent up to now is 103.7 secs Computing kpt #: 48 total cpu time spent up to now is 105.0 secs Computing kpt #: 49 total cpu time spent up to now is 106.6 secs Computing kpt #: 50 total cpu time spent up to now is 108.4 secs Computing kpt #: 51 total cpu time spent up to now is 110.2 secs Computing kpt #: 52 total cpu time spent up to now is 111.8 secs Computing kpt #: 53 total cpu time spent up to now is 113.5 secs Computing kpt #: 54 total cpu time spent up to now is 115.0 secs Computing kpt #: 55 total cpu time spent up to now is 116.6 secs Computing kpt #: 56 total cpu time spent up to now is 118.4 secs Computing kpt #: 57 total cpu time spent up to now is 119.7 secs Computing kpt #: 58 total cpu time spent up to now is 121.2 secs Computing kpt #: 59 total cpu time spent up to now is 123.2 secs Computing kpt #: 60 total cpu time spent up to now is 125.7 secs Computing kpt #: 61 total cpu time spent up to now is 127.8 secs Computing kpt #: 62 total cpu time spent up to now is 129.7 secs Computing kpt #: 63 total cpu time spent up to now is 131.4 secs Computing kpt #: 64 total cpu time spent up to now is 132.9 secs Computing kpt #: 65 total cpu time spent up to now is 134.2 secs Computing kpt #: 66 total cpu time spent up to now is 135.5 secs Computing kpt #: 67 total cpu time spent up to now is 136.8 secs Computing kpt #: 68 total cpu time spent up to now is 138.0 secs Computing kpt #: 69 total cpu time spent up to now is 139.2 secs Computing kpt #: 70 total cpu time spent up to now is 140.5 secs Computing kpt #: 71 total cpu time spent up to now is 141.7 secs Computing kpt #: 72 total cpu time spent up to now is 143.3 secs Computing kpt #: 73 total cpu time spent up to now is 144.6 secs Computing kpt #: 74 total cpu time spent up to now is 145.8 secs Computing kpt #: 75 total cpu time spent up to now is 147.3 secs Computing kpt #: 76 total cpu time spent up to now is 148.8 secs Computing kpt #: 77 total cpu time spent up to now is 150.0 secs Computing kpt #: 78 total cpu time spent up to now is 151.4 secs Computing kpt #: 79 total cpu time spent up to now is 152.7 secs Computing kpt #: 80 total cpu time spent up to now is 153.9 secs Computing kpt #: 81 total cpu time spent up to now is 155.0 secs Computing kpt #: 82 total cpu time spent up to now is 156.2 secs Computing kpt #: 83 total cpu time spent up to now is 157.3 secs Computing kpt #: 84 total cpu time spent up to now is 158.5 secs Computing kpt #: 85 total cpu time spent up to now is 159.7 secs Computing kpt #: 86 total cpu time spent up to now is 161.1 secs Computing kpt #: 87 total cpu time spent up to now is 163.5 secs Computing kpt #: 88 total cpu time spent up to now is 164.8 secs Computing kpt #: 89 total cpu time spent up to now is 166.2 secs Computing kpt #: 90 total cpu time spent up to now is 167.9 secs Computing kpt #: 91 total cpu time spent up to now is 169.2 secs Computing kpt #: 92 total cpu time spent up to now is 171.5 secs Computing kpt #: 93 total cpu time spent up to now is 173.6 secs Computing kpt #: 94 total cpu time spent up to now is 175.0 secs Computing kpt #: 95 total cpu time spent up to now is 176.3 secs Computing kpt #: 96 total cpu time spent up to now is 177.7 secs Computing kpt #: 97 total cpu time spent up to now is 179.3 secs Computing kpt #: 98 total cpu time spent up to now is 180.8 secs Computing kpt #: 99 total cpu time spent up to now is 182.3 secs Computing kpt #: 100 total cpu time spent up to now is 183.8 secs Computing kpt #: 101 total cpu time spent up to now is 185.5 secs Computing kpt #: 102 total cpu time spent up to now is 187.0 secs Computing kpt #: 103 total cpu time spent up to now is 188.8 secs Computing kpt #: 104 total cpu time spent up to now is 190.4 secs Computing kpt #: 105 total cpu time spent up to now is 192.7 secs Computing kpt #: 106 total cpu time spent up to now is 194.5 secs Computing kpt #: 107 total cpu time spent up to now is 195.8 secs Computing kpt #: 108 total cpu time spent up to now is 197.2 secs Computing kpt #: 109 total cpu time spent up to now is 198.7 secs Computing kpt #: 110 total cpu time spent up to now is 201.3 secs Computing kpt #: 111 total cpu time spent up to now is 202.5 secs Computing kpt #: 112 total cpu time spent up to now is 203.7 secs Computing kpt #: 113 total cpu time spent up to now is 204.8 secs Computing kpt #: 114 total cpu time spent up to now is 206.0 secs Computing kpt #: 115 total cpu time spent up to now is 207.7 secs Computing kpt #: 116 total cpu time spent up to now is 209.2 secs Computing kpt #: 117 total cpu time spent up to now is 210.6 secs Computing kpt #: 118 total cpu time spent up to now is 211.7 secs Computing kpt #: 119 total cpu time spent up to now is 213.2 secs Computing kpt #: 120 total cpu time spent up to now is 214.4 secs Computing kpt #: 121 total cpu time spent up to now is 215.5 secs Computing kpt #: 122 total cpu time spent up to now is 217.7 secs Computing kpt #: 123 total cpu time spent up to now is 219.4 secs Computing kpt #: 124 total cpu time spent up to now is 221.2 secs Computing kpt #: 125 total cpu time spent up to now is 223.2 secs Computing kpt #: 126 total cpu time spent up to now is 224.8 secs Computing kpt #: 127 total cpu time spent up to now is 225.9 secs Computing kpt #: 128 total cpu time spent up to now is 227.0 secs Computing kpt #: 129 total cpu time spent up to now is 228.1 secs Computing kpt #: 130 total cpu time spent up to now is 229.2 secs Computing kpt #: 131 total cpu time spent up to now is 230.3 secs Computing kpt #: 132 total cpu time spent up to now is 231.4 secs Computing kpt #: 133 total cpu time spent up to now is 232.7 secs Computing kpt #: 134 total cpu time spent up to now is 233.8 secs Computing kpt #: 135 total cpu time spent up to now is 235.2 secs Computing kpt #: 136 total cpu time spent up to now is 236.3 secs Computing kpt #: 137 total cpu time spent up to now is 238.4 secs Computing kpt #: 138 total cpu time spent up to now is 239.7 secs Computing kpt #: 139 total cpu time spent up to now is 241.1 secs Computing kpt #: 140 total cpu time spent up to now is 242.1 secs Computing kpt #: 141 total cpu time spent up to now is 243.2 secs Computing kpt #: 142 total cpu time spent up to now is 244.6 secs Computing kpt #: 143 total cpu time spent up to now is 245.8 secs Computing kpt #: 144 total cpu time spent up to now is 246.9 secs Computing kpt #: 145 total cpu time spent up to now is 247.9 secs Computing kpt #: 146 total cpu time spent up to now is 249.0 secs Computing kpt #: 147 total cpu time spent up to now is 250.0 secs Computing kpt #: 148 total cpu time spent up to now is 251.0 secs Computing kpt #: 149 total cpu time spent up to now is 252.2 secs Computing kpt #: 150 total cpu time spent up to now is 254.1 secs Computing kpt #: 151 total cpu time spent up to now is 255.1 secs Computing kpt #: 152 total cpu time spent up to now is 256.7 secs Computing kpt #: 153 total cpu time spent up to now is 258.3 secs Computing kpt #: 154 total cpu time spent up to now is 259.4 secs Computing kpt #: 155 total cpu time spent up to now is 260.4 secs Computing kpt #: 156 total cpu time spent up to now is 261.5 secs Computing kpt #: 157 total cpu time spent up to now is 262.5 secs Computing kpt #: 158 total cpu time spent up to now is 264.2 secs Computing kpt #: 159 total cpu time spent up to now is 266.3 secs Computing kpt #: 160 total cpu time spent up to now is 268.4 secs Computing kpt #: 161 total cpu time spent up to now is 270.3 secs Computing kpt #: 162 total cpu time spent up to now is 271.7 secs Computing kpt #: 163 total cpu time spent up to now is 273.1 secs Computing kpt #: 164 total cpu time spent up to now is 274.3 secs Computing kpt #: 165 total cpu time spent up to now is 276.0 secs Computing kpt #: 166 total cpu time spent up to now is 277.3 secs Computing kpt #: 167 total cpu time spent up to now is 278.3 secs Computing kpt #: 168 total cpu time spent up to now is 279.4 secs Computing kpt #: 169 total cpu time spent up to now is 280.5 secs Computing kpt #: 170 total cpu time spent up to now is 281.6 secs Computing kpt #: 171 total cpu time spent up to now is 282.7 secs Computing kpt #: 172 total cpu time spent up to now is 283.8 secs Computing kpt #: 173 total cpu time spent up to now is 285.1 secs Computing kpt #: 174 total cpu time spent up to now is 286.6 secs Computing kpt #: 175 total cpu time spent up to now is 288.4 secs Computing kpt #: 176 total cpu time spent up to now is 291.4 secs Computing kpt #: 177 total cpu time spent up to now is 292.5 secs Computing kpt #: 178 total cpu time spent up to now is 293.7 secs Computing kpt #: 179 total cpu time spent up to now is 295.0 secs Computing kpt #: 180 total cpu time spent up to now is 296.3 secs Computing kpt #: 181 total cpu time spent up to now is 297.8 secs Computing kpt #: 182 total cpu time spent up to now is 299.6 secs Computing kpt #: 183 total cpu time spent up to now is 301.5 secs Computing kpt #: 184 total cpu time spent up to now is 303.5 secs Computing kpt #: 185 total cpu time spent up to now is 304.8 secs Computing kpt #: 186 total cpu time spent up to now is 306.2 secs Computing kpt #: 187 total cpu time spent up to now is 307.5 secs Computing kpt #: 188 total cpu time spent up to now is 308.9 secs Computing kpt #: 189 total cpu time spent up to now is 310.2 secs Computing kpt #: 190 total cpu time spent up to now is 311.9 secs Computing kpt #: 191 total cpu time spent up to now is 313.7 secs Computing kpt #: 192 total cpu time spent up to now is 315.1 secs Computing kpt #: 193 total cpu time spent up to now is 316.8 secs Computing kpt #: 194 total cpu time spent up to now is 318.3 secs Computing kpt #: 195 total cpu time spent up to now is 321.0 secs Computing kpt #: 196 total cpu time spent up to now is 322.5 secs Computing kpt #: 197 total cpu time spent up to now is 323.9 secs Computing kpt #: 198 total cpu time spent up to now is 325.3 secs Computing kpt #: 199 total cpu time spent up to now is 326.7 secs Computing kpt #: 200 total cpu time spent up to now is 328.0 secs Computing kpt #: 201 total cpu time spent up to now is 329.4 secs Computing kpt #: 202 total cpu time spent up to now is 330.7 secs Computing kpt #: 203 total cpu time spent up to now is 332.0 secs Computing kpt #: 204 total cpu time spent up to now is 333.5 secs Computing kpt #: 205 total cpu time spent up to now is 335.0 secs Computing kpt #: 206 total cpu time spent up to now is 336.7 secs Computing kpt #: 207 total cpu time spent up to now is 338.1 secs Computing kpt #: 208 total cpu time spent up to now is 339.4 secs Computing kpt #: 209 total cpu time spent up to now is 340.9 secs Computing kpt #: 210 total cpu time spent up to now is 342.2 secs Computing kpt #: 211 total cpu time spent up to now is 344.5 secs Computing kpt #: 212 total cpu time spent up to now is 346.0 secs Computing kpt #: 213 total cpu time spent up to now is 347.9 secs Computing kpt #: 214 total cpu time spent up to now is 349.4 secs Computing kpt #: 215 total cpu time spent up to now is 350.7 secs Computing kpt #: 216 total cpu time spent up to now is 352.0 secs Computing kpt #: 217 total cpu time spent up to now is 353.3 secs Computing kpt #: 218 total cpu time spent up to now is 354.9 secs Computing kpt #: 219 total cpu time spent up to now is 356.7 secs Computing kpt #: 220 total cpu time spent up to now is 358.1 secs Computing kpt #: 221 total cpu time spent up to now is 359.4 secs Computing kpt #: 222 total cpu time spent up to now is 360.7 secs Computing kpt #: 223 total cpu time spent up to now is 362.4 secs Computing kpt #: 224 total cpu time spent up to now is 364.1 secs Computing kpt #: 225 total cpu time spent up to now is 365.6 secs Computing kpt #: 226 total cpu time spent up to now is 367.1 secs Computing kpt #: 227 total cpu time spent up to now is 368.5 secs Computing kpt #: 228 total cpu time spent up to now is 370.4 secs Computing kpt #: 229 total cpu time spent up to now is 372.1 secs Computing kpt #: 230 total cpu time spent up to now is 373.8 secs Computing kpt #: 231 total cpu time spent up to now is 375.1 secs Computing kpt #: 232 total cpu time spent up to now is 376.5 secs Computing kpt #: 233 total cpu time spent up to now is 377.8 secs Computing kpt #: 234 total cpu time spent up to now is 379.2 secs Computing kpt #: 235 total cpu time spent up to now is 381.3 secs Computing kpt #: 236 total cpu time spent up to now is 382.7 secs Computing kpt #: 237 total cpu time spent up to now is 383.9 secs Computing kpt #: 238 total cpu time spent up to now is 385.1 secs Computing kpt #: 239 total cpu time spent up to now is 386.2 secs Computing kpt #: 240 total cpu time spent up to now is 387.4 secs Computing kpt #: 241 total cpu time spent up to now is 388.8 secs Computing kpt #: 242 total cpu time spent up to now is 390.4 secs Computing kpt #: 243 total cpu time spent up to now is 391.8 secs Computing kpt #: 244 total cpu time spent up to now is 392.9 secs Computing kpt #: 245 total cpu time spent up to now is 394.2 secs Computing kpt #: 246 total cpu time spent up to now is 395.4 secs Computing kpt #: 247 total cpu time spent up to now is 396.6 secs Computing kpt #: 248 total cpu time spent up to now is 399.0 secs Computing kpt #: 249 total cpu time spent up to now is 400.5 secs Computing kpt #: 250 total cpu time spent up to now is 401.9 secs Computing kpt #: 251 total cpu time spent up to now is 403.2 secs Computing kpt #: 252 total cpu time spent up to now is 404.4 secs Computing kpt #: 253 total cpu time spent up to now is 405.6 secs Computing kpt #: 254 total cpu time spent up to now is 406.8 secs Computing kpt #: 255 total cpu time spent up to now is 408.0 secs Computing kpt #: 256 total cpu time spent up to now is 409.4 secs Computing kpt #: 257 total cpu time spent up to now is 410.9 secs Computing kpt #: 258 total cpu time spent up to now is 412.4 secs Computing kpt #: 259 total cpu time spent up to now is 414.1 secs Computing kpt #: 260 total cpu time spent up to now is 415.5 secs Computing kpt #: 261 total cpu time spent up to now is 416.8 secs Computing kpt #: 262 total cpu time spent up to now is 418.3 secs Computing kpt #: 263 total cpu time spent up to now is 420.0 secs Computing kpt #: 264 total cpu time spent up to now is 422.1 secs Computing kpt #: 265 total cpu time spent up to now is 423.7 secs Computing kpt #: 266 total cpu time spent up to now is 425.3 secs Computing kpt #: 267 total cpu time spent up to now is 426.7 secs Computing kpt #: 268 total cpu time spent up to now is 428.8 secs Computing kpt #: 269 total cpu time spent up to now is 430.1 secs Computing kpt #: 270 total cpu time spent up to now is 431.9 secs Computing kpt #: 271 total cpu time spent up to now is 433.3 secs Computing kpt #: 272 total cpu time spent up to now is 434.6 secs Computing kpt #: 273 total cpu time spent up to now is 436.0 secs Computing kpt #: 274 total cpu time spent up to now is 437.5 secs Computing kpt #: 275 total cpu time spent up to now is 439.1 secs Computing kpt #: 276 total cpu time spent up to now is 440.4 secs Computing kpt #: 277 total cpu time spent up to now is 441.8 secs Computing kpt #: 278 total cpu time spent up to now is 443.9 secs Computing kpt #: 279 total cpu time spent up to now is 446.2 secs Computing kpt #: 280 total cpu time spent up to now is 448.2 secs Computing kpt #: 281 total cpu time spent up to now is 450.2 secs Computing kpt #: 282 total cpu time spent up to now is 451.7 secs Computing kpt #: 283 total cpu time spent up to now is 453.0 secs Computing kpt #: 284 total cpu time spent up to now is 454.3 secs Computing kpt #: 285 total cpu time spent up to now is 455.8 secs Computing kpt #: 286 total cpu time spent up to now is 457.4 secs Computing kpt #: 287 total cpu time spent up to now is 458.9 secs Computing kpt #: 288 total cpu time spent up to now is 460.3 secs Computing kpt #: 289 total cpu time spent up to now is 461.7 secs Computing kpt #: 290 total cpu time spent up to now is 463.1 secs Computing kpt #: 291 total cpu time spent up to now is 464.7 secs Computing kpt #: 292 total cpu time spent up to now is 466.2 secs Computing kpt #: 293 total cpu time spent up to now is 467.7 secs Computing kpt #: 294 total cpu time spent up to now is 469.1 secs Computing kpt #: 295 total cpu time spent up to now is 470.5 secs Computing kpt #: 296 total cpu time spent up to now is 471.9 secs Computing kpt #: 297 total cpu time spent up to now is 473.3 secs Computing kpt #: 298 total cpu time spent up to now is 474.7 secs Computing kpt #: 299 total cpu time spent up to now is 476.1 secs Computing kpt #: 300 total cpu time spent up to now is 477.5 secs Computing kpt #: 301 total cpu time spent up to now is 478.9 secs Computing kpt #: 302 total cpu time spent up to now is 480.2 secs Computing kpt #: 303 total cpu time spent up to now is 481.5 secs Computing kpt #: 304 total cpu time spent up to now is 482.9 secs Computing kpt #: 305 total cpu time spent up to now is 484.3 secs Computing kpt #: 306 total cpu time spent up to now is 485.6 secs Computing kpt #: 307 total cpu time spent up to now is 486.9 secs Computing kpt #: 308 total cpu time spent up to now is 488.2 secs Computing kpt #: 309 total cpu time spent up to now is 489.7 secs Computing kpt #: 310 total cpu time spent up to now is 491.6 secs Computing kpt #: 311 total cpu time spent up to now is 493.0 secs Computing kpt #: 312 total cpu time spent up to now is 494.3 secs Computing kpt #: 313 total cpu time spent up to now is 495.8 secs Computing kpt #: 314 total cpu time spent up to now is 497.6 secs Computing kpt #: 315 total cpu time spent up to now is 499.1 secs Computing kpt #: 316 total cpu time spent up to now is 500.5 secs Computing kpt #: 317 total cpu time spent up to now is 502.0 secs Computing kpt #: 318 total cpu time spent up to now is 503.4 secs Computing kpt #: 319 total cpu time spent up to now is 504.7 secs Computing kpt #: 320 total cpu time spent up to now is 506.1 secs Computing kpt #: 321 total cpu time spent up to now is 507.5 secs Computing kpt #: 322 total cpu time spent up to now is 508.9 secs Computing kpt #: 323 total cpu time spent up to now is 510.2 secs Computing kpt #: 324 total cpu time spent up to now is 511.5 secs Computing kpt #: 325 total cpu time spent up to now is 513.2 secs Computing kpt #: 326 total cpu time spent up to now is 514.7 secs Computing kpt #: 327 total cpu time spent up to now is 516.1 secs Computing kpt #: 328 total cpu time spent up to now is 517.5 secs Computing kpt #: 329 total cpu time spent up to now is 518.9 secs Computing kpt #: 330 total cpu time spent up to now is 520.3 secs Computing kpt #: 331 total cpu time spent up to now is 521.8 secs Computing kpt #: 332 total cpu time spent up to now is 523.1 secs Computing kpt #: 333 total cpu time spent up to now is 524.4 secs Computing kpt #: 334 total cpu time spent up to now is 525.7 secs ethr = 3.57E-11, avg # of iterations = 22.5 total cpu time spent up to now is 526.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8730 -5.8730 0.1021 0.1021 0.1021 0.1021 0.2869 0.2869 0.5119 0.5119 0.5119 0.5119 5.3176 5.3176 6.9897 6.9897 8.0437 8.0437 8.0437 8.0437 11.3991 11.3991 11.5107 11.5107 11.5107 11.5107 k = 0.0100-0.0058 0.0082 ( 5601 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8723 -5.8723 0.1016 0.1016 0.1028 0.1028 0.2870 0.2870 0.5113 0.5113 0.5125 0.5125 5.3127 5.3127 6.9790 6.9790 8.0390 8.0390 8.0570 8.0570 11.3997 11.3997 11.5079 11.5079 11.5160 11.5160 k = 0.0200-0.0115 0.0163 ( 5613 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8703 -5.8703 0.1012 0.1012 0.1035 0.1035 0.2873 0.2873 0.5107 0.5107 0.5131 0.5131 5.2982 5.2982 6.9484 6.9484 8.0252 8.0252 8.0953 8.0953 11.3972 11.3972 11.5045 11.5045 11.5315 11.5315 k = 0.0300-0.0173 0.0245 ( 5621 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2630 -19.2630 -5.8669 -5.8669 0.1008 0.1008 0.1043 0.1043 0.2877 0.2877 0.5101 0.5101 0.5138 0.5138 5.2743 5.2743 6.9018 6.9018 8.0025 8.0025 8.1547 8.1547 11.3809 11.3809 11.5118 11.5118 11.5576 11.5576 k = 0.0400-0.0231 0.0327 ( 5629 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2630 -19.2630 -5.8622 -5.8622 0.1006 0.1006 0.1052 0.1052 0.2883 0.2883 0.5095 0.5095 0.5144 0.5144 5.2412 5.2412 6.8436 6.8436 7.9715 7.9715 8.2305 8.2305 11.3455 11.3455 11.5355 11.5355 11.5947 11.5947 k = 0.0500-0.0289 0.0408 ( 5637 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2630 -19.2630 -5.8562 -5.8562 0.1004 0.1004 0.1063 0.1063 0.2891 0.2891 0.5089 0.5089 0.5151 0.5151 5.1996 5.1996 6.7774 6.7774 7.9328 7.9328 8.3184 8.3184 11.2955 11.2955 11.5723 11.5723 11.6427 11.6427 k = 0.0600-0.0346 0.0490 ( 5637 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2757 -19.2757 -19.2630 -19.2630 -19.2629 -19.2629 -5.8489 -5.8489 0.1004 0.1004 0.1074 0.1074 0.2901 0.2901 0.5083 0.5083 0.5158 0.5158 5.1499 5.1499 6.7063 6.7063 7.8871 7.8871 8.4152 8.4152 11.2356 11.2356 11.6188 11.6188 11.7017 11.7017 k = 0.0700-0.0404 0.0572 ( 5645 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2757 -19.2757 -19.2629 -19.2629 -19.2629 -19.2629 -5.8403 -5.8403 0.1004 0.1004 0.1086 0.1086 0.2912 0.2912 0.5077 0.5077 0.5165 0.5165 5.0927 5.0927 6.6321 6.6321 7.8353 7.8353 8.5183 8.5183 11.1688 11.1688 11.6729 11.6729 11.7707 11.7707 k = 0.0800-0.0462 0.0653 ( 5645 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2756 -19.2756 -19.2629 -19.2629 -19.2629 -19.2629 -5.8304 -5.8304 0.1006 0.1006 0.1100 0.1100 0.2926 0.2926 0.5071 0.5071 0.5173 0.5173 5.0288 5.0288 6.5562 6.5562 7.7781 7.7781 8.6257 8.6257 11.0975 11.0975 11.7340 11.7340 11.8491 11.8491 k = 0.0900-0.0520 0.0735 ( 5661 PWs) bands (ev): -22.6889 -22.6889 -22.6888 -22.6888 -19.2756 -19.2756 -19.2629 -19.2629 -19.2628 -19.2628 -5.8193 -5.8193 0.1008 0.1008 0.1114 0.1114 0.2941 0.2941 0.5065 0.5065 0.5181 0.5181 4.9589 4.9589 6.4795 6.4795 7.7164 7.7164 8.7358 8.7358 11.0232 11.0232 11.8013 11.8013 11.9357 11.9357 k = 0.1000-0.0577 0.0816 ( 5661 PWs) bands (ev): -22.6889 -22.6889 -22.6888 -22.6888 -19.2755 -19.2755 -19.2629 -19.2629 -19.2628 -19.2628 -5.8070 -5.8070 0.1012 0.1012 0.1130 0.1130 0.2958 0.2958 0.5059 0.5059 0.5189 0.5189 4.8837 4.8837 6.4025 6.4025 7.6509 7.6509 8.8472 8.8472 10.9472 10.9472 11.8746 11.8746 12.0297 12.0297 k = 0.1100-0.0635 0.0898 ( 5653 PWs) bands (ev): -22.6889 -22.6889 -22.6887 -22.6887 -19.2754 -19.2754 -19.2628 -19.2628 -19.2627 -19.2627 -5.7935 -5.7935 0.1016 0.1016 0.1147 0.1147 0.2976 0.2976 0.5053 0.5053 0.5199 0.5199 4.8039 4.8039 6.3256 6.3256 7.5823 7.5823 8.9586 8.9586 10.8707 10.8707 11.9533 11.9533 12.1303 12.1303 k = 0.1200-0.0693 0.0980 ( 5645 PWs) bands (ev): -22.6889 -22.6889 -22.6887 -22.6887 -19.2753 -19.2753 -19.2628 -19.2628 -19.2627 -19.2627 -5.7788 -5.7788 0.1021 0.1021 0.1164 0.1164 0.2997 0.2997 0.5048 0.5048 0.5208 0.5208 4.7202 4.7202 6.2491 6.2491 7.5113 7.5113 9.0689 9.0689 10.7946 10.7946 12.0371 12.0371 12.2366 12.2366 k = 0.1300-0.0751 0.1061 ( 5649 PWs) bands (ev): -22.6889 -22.6889 -22.6886 -22.6886 -19.2752 -19.2752 -19.2627 -19.2627 -19.2626 -19.2626 -5.7631 -5.7631 0.1027 0.1027 0.1183 0.1183 0.3019 0.3019 0.5042 0.5042 0.5218 0.5218 4.6331 4.6331 6.1730 6.1730 7.4383 7.4383 9.1769 9.1769 10.7197 10.7197 12.1253 12.1253 12.3481 12.3481 k = 0.1400-0.0808 0.1143 ( 5641 PWs) bands (ev): -22.6888 -22.6888 -22.6886 -22.6886 -19.2751 -19.2751 -19.2627 -19.2627 -19.2625 -19.2625 -5.7462 -5.7462 0.1034 0.1034 0.1204 0.1204 0.3043 0.3043 0.5037 0.5037 0.5229 0.5229 4.5434 4.5434 6.0975 6.0975 7.3640 7.3640 9.2812 9.2812 10.6467 10.6467 12.2176 12.2176 12.4640 12.4640 k = 0.1500-0.0866 0.1225 ( 5629 PWs) bands (ev): -22.6888 -22.6888 -22.6885 -22.6885 -19.2750 -19.2750 -19.2626 -19.2626 -19.2625 -19.2625 -5.7284 -5.7284 0.1042 0.1042 0.1225 0.1225 0.3068 0.3068 0.5032 0.5032 0.5241 0.5241 4.4515 4.4515 6.0227 6.0227 7.2887 7.2887 9.3802 9.3802 10.5767 10.5767 12.3133 12.3133 12.5840 12.5840 k = 0.1600-0.0924 0.1306 ( 5629 PWs) bands (ev): -22.6888 -22.6888 -22.6885 -22.6885 -19.2749 -19.2749 -19.2626 -19.2626 -19.2624 -19.2624 -5.7096 -5.7096 0.1051 0.1051 0.1248 0.1248 0.3095 0.3095 0.5027 0.5027 0.5253 0.5253 4.3579 4.3579 5.9487 5.9487 7.2129 7.2129 9.4724 9.4724 10.5105 10.5105 12.4117 12.4117 12.7075 12.7075 k = 0.1700-0.0981 0.1388 ( 5629 PWs) bands (ev): -22.6887 -22.6887 -22.6884 -22.6884 -19.2748 -19.2748 -19.2625 -19.2625 -19.2623 -19.2623 -5.6900 -5.6900 0.1060 0.1060 0.1272 0.1272 0.3124 0.3124 0.5023 0.5023 0.5266 0.5266 4.2630 4.2630 5.8755 5.8755 7.1370 7.1370 9.5556 9.5556 10.4494 10.4494 12.5120 12.5120 12.8341 12.8341 k = 0.1800-0.1039 0.1470 ( 5625 PWs) bands (ev): -22.6887 -22.6887 -22.6883 -22.6883 -19.2747 -19.2747 -19.2625 -19.2625 -19.2622 -19.2622 -5.6694 -5.6694 0.1070 0.1070 0.1297 0.1297 0.3154 0.3154 0.5019 0.5019 0.5280 0.5280 4.1673 4.1673 5.8032 5.8032 7.0613 7.0613 9.6274 9.6274 10.3948 10.3948 12.6132 12.6132 12.9635 12.9635 k = 0.1900-0.1097 0.1551 ( 5625 PWs) bands (ev): -22.6887 -22.6887 -22.6882 -22.6882 -19.2746 -19.2746 -19.2624 -19.2624 -19.2621 -19.2621 -5.6481 -5.6481 0.1081 0.1081 0.1324 0.1324 0.3185 0.3185 0.5015 0.5015 0.5295 0.5295 4.0710 4.0710 5.7320 5.7320 6.9860 6.9860 9.6849 9.6849 10.3486 10.3486 12.7143 12.7143 13.0954 13.0954 k = 0.2000-0.1155 0.1633 ( 5617 PWs) bands (ev): -22.6887 -22.6887 -22.6882 -22.6882 -19.2745 -19.2745 -19.2624 -19.2624 -19.2620 -19.2620 -5.6261 -5.6261 0.1093 0.1093 0.1352 0.1352 0.3218 0.3218 0.5013 0.5013 0.5311 0.5311 3.9745 3.9745 5.6618 5.6618 6.9114 6.9114 9.7255 9.7255 10.3125 10.3125 12.8140 12.8140 13.2294 13.2294 k = 0.2100-0.1212 0.1715 ( 5625 PWs) bands (ev): -22.6886 -22.6886 -22.6881 -22.6881 -19.2744 -19.2744 -19.2623 -19.2623 -19.2619 -19.2619 -5.6034 -5.6034 0.1105 0.1105 0.1382 0.1382 0.3252 0.3252 0.5011 0.5011 0.5328 0.5328 3.8781 3.8781 5.5929 5.5929 6.8378 6.8378 9.7471 9.7471 10.2876 10.2876 12.9110 12.9110 13.3653 13.3653 k = 0.2200-0.1270 0.1796 ( 5617 PWs) bands (ev): -22.6886 -22.6886 -22.6880 -22.6880 -19.2743 -19.2743 -19.2623 -19.2623 -19.2618 -19.2618 -5.5801 -5.5801 0.1118 0.1118 0.1413 0.1413 0.3287 0.3287 0.5009 0.5009 0.5346 0.5346 3.7820 3.7820 5.5252 5.5252 6.7654 6.7654 9.7502 9.7502 10.2727 10.2727 13.0040 13.0040 13.5028 13.5028 k = 0.2300-0.1328 0.1878 ( 5621 PWs) bands (ev): -22.6886 -22.6886 -22.6879 -22.6879 -19.2742 -19.2742 -19.2622 -19.2622 -19.2617 -19.2617 -5.5564 -5.5564 0.1132 0.1132 0.1446 0.1446 0.3323 0.3323 0.5009 0.5009 0.5366 0.5366 3.6864 3.6864 5.4589 5.4589 6.6942 6.6942 9.7376 9.7376 10.2644 10.2644 13.0925 13.0925 13.6418 13.6418 k = 0.2400-0.1386 0.1960 ( 5621 PWs) bands (ev): -22.6885 -22.6885 -22.6879 -22.6879 -19.2741 -19.2741 -19.2622 -19.2622 -19.2616 -19.2616 -5.5322 -5.5322 0.1146 0.1146 0.1481 0.1481 0.3360 0.3360 0.5010 0.5010 0.5387 0.5387 3.5917 3.5917 5.3940 5.3940 6.6246 6.6246 9.7134 9.7134 10.2584 10.2584 13.1766 13.1766 13.7820 13.7820 k = 0.2500-0.1443 0.2041 ( 5601 PWs) bands (ev): -22.6885 -22.6885 -22.6878 -22.6878 -19.2740 -19.2740 -19.2621 -19.2621 -19.2615 -19.2615 -5.5077 -5.5077 0.1160 0.1160 0.1517 0.1517 0.3398 0.3398 0.5012 0.5012 0.5409 0.5409 3.4979 3.4979 5.3307 5.3307 6.5566 6.5566 9.6818 9.6818 10.2507 10.2507 13.2577 13.2577 13.9233 13.9233 k = 0.2600-0.1501 0.2123 ( 5618 PWs) bands (ev): -22.6885 -22.6885 -22.6877 -22.6877 -19.2739 -19.2739 -19.2621 -19.2621 -19.2614 -19.2614 -5.4830 -5.4830 0.1175 0.1175 0.1555 0.1555 0.3436 0.3436 0.5015 0.5015 0.5433 0.5433 3.4053 3.4053 5.2691 5.2691 6.4905 6.4905 9.6459 9.6459 10.2386 10.2386 13.3378 13.3378 14.0653 14.0653 k = 0.2700-0.1559 0.2205 ( 5618 PWs) bands (ev): -22.6884 -22.6884 -22.6876 -22.6876 -19.2738 -19.2738 -19.2620 -19.2620 -19.2613 -19.2613 -5.4582 -5.4582 0.1190 0.1190 0.1594 0.1594 0.3475 0.3475 0.5020 0.5020 0.5459 0.5459 3.3140 3.3140 5.2092 5.2092 6.4262 6.4262 9.6080 9.6080 10.2207 10.2207 13.4192 13.4192 14.2081 14.2081 k = 0.2800-0.1617 0.2286 ( 5614 PWs) bands (ev): -22.6884 -22.6884 -22.6876 -22.6876 -19.2737 -19.2737 -19.2619 -19.2619 -19.2611 -19.2611 -5.4333 -5.4333 0.1205 0.1205 0.1635 0.1635 0.3513 0.3513 0.5026 0.5026 0.5486 0.5486 3.2243 3.2243 5.1511 5.1511 6.3640 6.3640 9.5696 9.5696 10.1964 10.1964 13.5036 13.5036 14.3512 14.3512 k = 0.2900-0.1674 0.2368 ( 5610 PWs) bands (ev): -22.6884 -22.6884 -22.6875 -22.6875 -19.2736 -19.2736 -19.2619 -19.2619 -19.2610 -19.2610 -5.4084 -5.4084 0.1220 0.1220 0.1677 0.1677 0.3552 0.3552 0.5033 0.5033 0.5516 0.5516 3.1362 3.1362 5.0950 5.0950 6.3039 6.3039 9.5316 9.5316 10.1662 10.1662 13.5921 13.5921 14.4946 14.4946 k = 0.3000-0.1732 0.2449 ( 5610 PWs) bands (ev): -22.6883 -22.6883 -22.6874 -22.6874 -19.2735 -19.2735 -19.2618 -19.2618 -19.2609 -19.2609 -5.3837 -5.3837 0.1235 0.1235 0.1721 0.1721 0.3591 0.3591 0.5042 0.5042 0.5547 0.5547 3.0501 3.0501 5.0408 5.0408 6.2460 6.2460 9.4949 9.4949 10.1305 10.1305 13.6851 13.6851 14.6382 14.6382 k = 0.3100-0.1790 0.2531 ( 5602 PWs) bands (ev): -22.6883 -22.6883 -22.6873 -22.6873 -19.2734 -19.2734 -19.2618 -19.2618 -19.2608 -19.2608 -5.3593 -5.3593 0.1250 0.1250 0.1766 0.1766 0.3629 0.3629 0.5053 0.5053 0.5581 0.5581 2.9660 2.9660 4.9888 4.9888 6.1904 6.1904 9.4597 9.4597 10.0901 10.0901 13.7826 13.7826 14.7823 14.7823 k = 0.3200-0.1848 0.2613 ( 5606 PWs) bands (ev): -22.6883 -22.6883 -22.6873 -22.6873 -19.2733 -19.2733 -19.2617 -19.2617 -19.2607 -19.2607 -5.3352 -5.3352 0.1265 0.1265 0.1812 0.1812 0.3666 0.3666 0.5064 0.5064 0.5617 0.5617 2.8842 2.8842 4.9389 4.9389 6.1373 6.1373 9.4266 9.4266 10.0461 10.0461 13.8842 13.8842 14.9272 14.9272 k = 0.3300-0.1905 0.2694 ( 5610 PWs) bands (ev): -22.6882 -22.6882 -22.6872 -22.6872 -19.2733 -19.2733 -19.2617 -19.2617 -19.2606 -19.2606 -5.3117 -5.3117 0.1279 0.1279 0.1858 0.1858 0.3703 0.3703 0.5078 0.5078 0.5656 0.5656 2.8047 2.8047 4.8912 4.8912 6.0866 6.0866 9.3956 9.3956 9.9992 9.9992 13.9893 13.9893 15.0724 15.0724 k = 0.3400-0.1963 0.2776 ( 5586 PWs) bands (ev): -22.6882 -22.6882 -22.6871 -22.6871 -19.2732 -19.2732 -19.2616 -19.2616 -19.2604 -19.2604 -5.2887 -5.2887 0.1293 0.1293 0.1905 0.1905 0.3739 0.3739 0.5092 0.5092 0.5698 0.5698 2.7279 2.7279 4.8458 4.8458 6.0384 6.0384 9.3672 9.3672 9.9503 9.9503 14.0971 14.0971 15.2171 15.2171 k = 0.3500-0.2021 0.2858 ( 5586 PWs) bands (ev): -22.6882 -22.6882 -22.6871 -22.6871 -19.2731 -19.2731 -19.2616 -19.2616 -19.2603 -19.2603 -5.2664 -5.2664 0.1306 0.1306 0.1952 0.1952 0.3773 0.3773 0.5108 0.5108 0.5742 0.5742 2.6538 2.6538 4.8028 4.8028 5.9929 5.9929 9.3413 9.3413 9.9003 9.9003 14.2068 14.2068 15.3609 15.3609 k = 0.3600-0.2078 0.2939 ( 5590 PWs) bands (ev): -22.6881 -22.6881 -22.6870 -22.6870 -19.2731 -19.2731 -19.2615 -19.2615 -19.2602 -19.2602 -5.2449 -5.2449 0.1319 0.1319 0.1999 0.1999 0.3807 0.3807 0.5125 0.5125 0.5789 0.5789 2.5828 2.5828 4.7623 4.7623 5.9500 5.9500 9.3180 9.3180 9.8497 9.8497 14.3175 14.3175 15.5034 15.5034 k = 0.3700-0.2136 0.3021 ( 5590 PWs) bands (ev): -22.6881 -22.6881 -22.6870 -22.6870 -19.2730 -19.2730 -19.2615 -19.2615 -19.2601 -19.2601 -5.2243 -5.2243 0.1331 0.1331 0.2045 0.2045 0.3838 0.3838 0.5142 0.5142 0.5839 0.5839 2.5149 2.5149 4.7242 4.7242 5.9098 5.9098 9.2976 9.2976 9.7992 9.7992 14.4284 14.4284 15.6444 15.6444 k = 0.3800-0.2194 0.3103 ( 5582 PWs) bands (ev): -22.6881 -22.6881 -22.6869 -22.6869 -19.2729 -19.2729 -19.2615 -19.2615 -19.2600 -19.2600 -5.2048 -5.2048 0.1343 0.1343 0.2089 0.2089 0.3868 0.3868 0.5160 0.5160 0.5891 0.5891 2.4505 2.4505 4.6888 4.6888 5.8724 5.8724 9.2800 9.2800 9.7492 9.7492 14.5386 14.5386 15.7833 15.7833 k = 0.3900-0.2252 0.3184 ( 5590 PWs) bands (ev): -22.6881 -22.6881 -22.6869 -22.6869 -19.2729 -19.2729 -19.2614 -19.2614 -19.2599 -19.2599 -5.1863 -5.1863 0.1354 0.1354 0.2132 0.2132 0.3895 0.3895 0.5178 0.5178 0.5946 0.5946 2.3898 2.3898 4.6559 4.6559 5.8379 5.8379 9.2653 9.2653 9.7003 9.7003 14.6470 14.6470 15.9198 15.9198 k = 0.4000-0.2309 0.3266 ( 5574 PWs) bands (ev): -22.6880 -22.6880 -22.6868 -22.6868 -19.2728 -19.2728 -19.2614 -19.2614 -19.2598 -19.2598 -5.1691 -5.1691 0.1364 0.1364 0.2173 0.2173 0.3921 0.3921 0.5196 0.5196 0.6002 0.6002 2.3331 2.3331 4.6257 4.6257 5.8061 5.8061 9.2536 9.2536 9.6529 9.6529 14.7526 14.7526 16.0529 16.0529 k = 0.4100-0.2367 0.3348 ( 5590 PWs) bands (ev): -22.6880 -22.6880 -22.6868 -22.6868 -19.2728 -19.2728 -19.2614 -19.2614 -19.2598 -19.2598 -5.1533 -5.1533 0.1373 0.1373 0.2212 0.2212 0.3945 0.3945 0.5213 0.5213 0.6059 0.6059 2.2805 2.2805 4.5983 4.5983 5.7773 5.7773 9.2449 9.2449 9.6072 9.6072 14.8544 14.8544 16.1820 16.1820 k = 0.4200-0.2425 0.3429 ( 5598 PWs) bands (ev): -22.6880 -22.6880 -22.6867 -22.6867 -19.2728 -19.2728 -19.2613 -19.2613 -19.2597 -19.2597 -5.1388 -5.1388 0.1381 0.1381 0.2247 0.2247 0.3966 0.3966 0.5229 0.5229 0.6115 0.6115 2.2324 2.2324 4.5736 4.5736 5.7515 5.7515 9.2392 9.2392 9.5634 9.5634 14.9511 14.9511 16.3057 16.3057 k = 0.4300-0.2483 0.3511 ( 5606 PWs) bands (ev): -22.6880 -22.6880 -22.6867 -22.6867 -19.2727 -19.2727 -19.2613 -19.2613 -19.2596 -19.2596 -5.1258 -5.1258 0.1388 0.1388 0.2279 0.2279 0.3985 0.3985 0.5244 0.5244 0.6171 0.6171 2.1890 2.1890 4.5517 4.5517 5.7286 5.7286 9.2366 9.2366 9.5219 9.5219 15.0414 15.0414 16.4229 16.4229 k = 0.4400-0.2540 0.3593 ( 5606 PWs) bands (ev): -22.6880 -22.6880 -22.6867 -22.6867 -19.2727 -19.2727 -19.2613 -19.2613 -19.2596 -19.2596 -5.1144 -5.1144 0.1394 0.1394 0.2308 0.2308 0.4001 0.4001 0.5257 0.5257 0.6223 0.6223 2.1507 2.1507 4.5327 4.5327 5.7087 5.7087 9.2371 9.2371 9.4829 9.4829 15.1240 15.1240 16.5317 16.5317 k = 0.4500-0.2598 0.3674 ( 5606 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2727 -19.2727 -19.2613 -19.2613 -19.2595 -19.2595 -5.1046 -5.1046 0.1400 0.1400 0.2333 0.2333 0.4015 0.4015 0.5269 0.5269 0.6271 0.6271 2.1177 2.1177 4.5165 4.5165 5.6918 5.6918 9.2406 9.2406 9.4464 9.4464 15.1974 15.1974 16.6302 16.6302 k = 0.4600-0.2656 0.3756 ( 5598 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2727 -19.2727 -19.2612 -19.2612 -19.2595 -19.2595 -5.0965 -5.0965 0.1404 0.1404 0.2353 0.2353 0.4027 0.4027 0.5279 0.5279 0.6313 0.6313 2.0903 2.0903 4.5032 4.5032 5.6780 5.6780 9.2473 9.2473 9.4126 9.4126 15.2601 15.2601 16.7160 16.7160 k = 0.4700-0.2714 0.3838 ( 5602 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2727 -19.2727 -19.2612 -19.2612 -19.2595 -19.2595 -5.0902 -5.0902 0.1408 0.1408 0.2370 0.2370 0.4035 0.4035 0.5287 0.5287 0.6348 0.6348 2.0687 2.0687 4.4929 4.4929 5.6672 5.6672 9.2570 9.2570 9.3817 9.3817 15.3108 15.3108 16.7865 16.7865 k = 0.4800-0.2771 0.3919 ( 5602 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2726 -19.2726 -19.2612 -19.2612 -19.2594 -19.2594 -5.0856 -5.0856 0.1410 0.1410 0.2381 0.2381 0.4042 0.4042 0.5292 0.5292 0.6374 0.6374 2.0531 2.0531 4.4855 4.4855 5.6595 5.6595 9.2697 9.2697 9.3539 9.3539 15.3480 15.3480 16.8392 16.8392 k = 0.4900-0.2829 0.4001 ( 5622 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2726 -19.2726 -19.2612 -19.2612 -19.2594 -19.2594 -5.0829 -5.0829 0.1412 0.1412 0.2388 0.2388 0.4046 0.4046 0.5296 0.5296 0.6390 0.6390 2.0437 2.0437 4.4811 4.4811 5.6548 5.6548 9.2849 9.2849 9.3295 9.3295 15.3708 15.3708 16.8719 16.8719 k = 0.5000-0.2887 0.4082 ( 5658 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2726 -19.2726 -19.2612 -19.2612 -19.2594 -19.2594 -5.0820 -5.0820 0.1412 0.1412 0.2391 0.2391 0.4047 0.4047 0.5297 0.5297 0.6395 0.6395 2.0405 2.0405 4.4796 4.4796 5.6533 5.6533 9.2973 9.2973 9.3140 9.3140 15.3785 15.3785 16.8830 16.8830 k = 0.5000-0.2887 0.4082 ( 5658 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2726 -19.2726 -19.2612 -19.2612 -19.2594 -19.2594 -5.0820 -5.0820 0.1412 0.1412 0.2391 0.2391 0.4047 0.4047 0.5297 0.5297 0.6395 0.6395 2.0405 2.0405 4.4796 4.4796 5.6533 5.6533 9.2973 9.2973 9.3140 9.3140 15.3785 15.3785 16.8830 16.8830 k = 0.5000-0.2771 0.4164 ( 5618 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2727 -19.2726 -19.2612 -19.2612 -19.2594 -19.2594 -5.0820 -5.0819 0.1398 0.1428 0.2355 0.2425 0.4019 0.4078 0.5273 0.5320 0.6383 0.6410 2.0238 2.0583 4.4438 4.5118 5.6494 5.6514 9.2872 9.3024 9.3094 9.3465 15.3363 15.4071 16.8539 16.8745 k = 0.5000-0.2656 0.4246 ( 5612 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2727 -19.2725 -19.2612 -19.2612 -19.2595 -19.2594 -5.0820 -5.0818 0.1385 0.1445 0.2319 0.2457 0.3996 0.4111 0.5249 0.5341 0.6373 0.6426 2.0082 2.0772 4.4047 4.5405 5.6400 5.6437 9.2752 9.3186 9.3296 9.3904 15.2814 15.4209 16.7875 16.8316 k = 0.5000-0.2540 0.4327 ( 5604 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2727 -19.2725 -19.2612 -19.2612 -19.2595 -19.2594 -5.0820 -5.0817 0.1373 0.1463 0.2282 0.2488 0.3975 0.4148 0.5225 0.5362 0.6364 0.6445 1.9935 2.0972 4.3624 4.5657 5.6255 5.6303 9.2731 9.3466 9.3626 9.4445 15.2148 15.4182 16.6878 16.7600 k = 0.5000-0.2425 0.4409 ( 5600 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2728 -19.2724 -19.2612 -19.2612 -19.2595 -19.2594 -5.0819 -5.0816 0.1363 0.1482 0.2244 0.2518 0.3958 0.4188 0.5200 0.5381 0.6358 0.6466 1.9798 2.1184 4.3171 4.5875 5.6061 5.6116 9.2812 9.3861 9.4078 9.5085 15.1369 15.3971 16.5605 16.6647 k = 0.5000-0.2309 0.4491 ( 5600 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2728 -19.2724 -19.2612 -19.2612 -19.2596 -19.2594 -5.0819 -5.0815 0.1355 0.1501 0.2205 0.2545 0.3945 0.4230 0.5175 0.5398 0.6353 0.6488 1.9671 2.1408 4.2691 4.6060 5.5826 5.5878 9.2993 9.4367 9.4646 9.5819 15.0484 15.3557 16.4114 16.5484 k = 0.5000-0.2194 0.4572 ( 5600 PWs) bands (ev): -22.6880 -22.6878 -22.6866 -22.6866 -19.2728 -19.2723 -19.2612 -19.2612 -19.2596 -19.2594 -5.0818 -5.0813 0.1348 0.1521 0.2167 0.2571 0.3934 0.4274 0.5151 0.5414 0.6350 0.6513 1.9553 2.1644 4.2186 4.6214 5.5556 5.5595 9.3272 9.4978 9.5326 9.6644 14.9499 15.2922 16.2453 16.4123 k = 0.5000-0.2078 0.4654 ( 5602 PWs) bands (ev): -22.6880 -22.6878 -22.6866 -22.6866 -19.2728 -19.2722 -19.2612 -19.2612 -19.2597 -19.2595 -5.0817 -5.0811 0.1343 0.1541 0.2128 0.2595 0.3927 0.4320 0.5128 0.5428 0.6349 0.6538 1.9443 2.1891 4.1659 4.6340 5.5257 5.5273 9.3645 9.5689 9.6111 9.7554 14.8422 15.2063 16.0667 16.2576 k = 0.5000-0.1963 0.4736 ( 5598 PWs) bands (ev): -22.6880 -22.6878 -22.6867 -22.6866 -19.2728 -19.2721 -19.2612 -19.2612 -19.2597 -19.2595 -5.0816 -5.0809 0.1340 0.1561 0.2089 0.2617 0.3922 0.4368 0.5105 0.5441 0.6349 0.6566 1.9342 2.2151 4.1115 4.6442 5.4917 5.4935 9.4107 9.6495 9.6997 9.8546 14.7259 15.0985 15.8787 16.0870 k = 0.5000-0.1848 0.4817 ( 5598 PWs) bands (ev): -22.6880 -22.6878 -22.6867 -22.6866 -19.2728 -19.2721 -19.2612 -19.2612 -19.2598 -19.2595 -5.0815 -5.0807 0.1339 0.1581 0.2051 0.2638 0.3919 0.4416 0.5083 0.5452 0.6350 0.6594 1.9249 2.2423 4.0555 4.6522 5.4534 5.4599 9.4652 9.7389 9.7976 9.9613 14.6021 14.9710 15.6840 15.9044 k = 0.5000-0.1732 0.4899 ( 5598 PWs) bands (ev): -22.6880 -22.6877 -22.6867 -22.6867 -19.2728 -19.2720 -19.2612 -19.2612 -19.2599 -19.2596 -5.0813 -5.0805 0.1339 0.1601 0.2013 0.2658 0.3918 0.4465 0.5063 0.5461 0.6352 0.6623 1.9163 2.2706 3.9984 4.6585 5.4130 5.4253 9.5275 9.8368 9.9042 10.0752 14.4717 14.8267 15.4847 15.7134 k = 0.5000-0.1617 0.4981 ( 5594 PWs) bands (ev): -22.6880 -22.6877 -22.6867 -22.6867 -19.2728 -19.2719 -19.2612 -19.2612 -19.2599 -19.2596 -5.0812 -5.0803 0.1341 0.1620 0.1975 0.2676 0.3919 0.4514 0.5044 0.5468 0.6356 0.6652 1.9085 2.3000 3.9406 4.6634 5.3712 5.3905 9.5967 9.9424 10.0190 10.1956 14.3356 14.6687 15.2825 15.5167 k = 0.5000-0.1501 0.5062 ( 5594 PWs) bands (ev): -22.6880 -22.6877 -22.6867 -22.6867 -19.2728 -19.2718 -19.2611 -19.2611 -19.2600 -19.2597 -5.0810 -5.0801 0.1344 0.1638 0.1938 0.2692 0.3920 0.4562 0.5027 0.5475 0.6360 0.6681 1.9013 2.3306 3.8823 4.6673 5.3285 5.3558 9.6721 10.0555 10.1413 10.3221 14.1949 14.5000 15.0789 15.3165 k = 0.5000-0.1386 0.5144 ( 5598 PWs) bands (ev): -22.6880 -22.6876 -22.6867 -22.6867 -19.2727 -19.2717 -19.2611 -19.2611 -19.2601 -19.2597 -5.0808 -5.0798 0.1349 0.1656 0.1902 0.2708 0.3922 0.4610 0.5012 0.5479 0.6364 0.6710 1.8948 2.3620 3.8239 4.6706 5.2854 5.3219 9.7529 10.1755 10.2707 10.4541 14.0506 14.3231 14.8752 15.1145 k = 0.5000-0.1270 0.5226 ( 5598 PWs) bands (ev): -22.6880 -22.6876 -22.6867 -22.6867 -19.2727 -19.2716 -19.2611 -19.2611 -19.2601 -19.2598 -5.0807 -5.0796 0.1356 0.1672 0.1867 0.2723 0.3924 0.4657 0.4998 0.5482 0.6369 0.6738 1.8890 2.3944 3.7659 4.6737 5.2426 5.2893 9.8381 10.3019 10.4066 10.5910 13.9037 14.1404 14.6725 14.9119 k = 0.5000-0.1155 0.5307 ( 5604 PWs) bands (ev): -22.6880 -22.6876 -22.6868 -22.6868 -19.2727 -19.2716 -19.2611 -19.2611 -19.2602 -19.2598 -5.0805 -5.0794 0.1364 0.1687 0.1832 0.2737 0.3927 0.4702 0.4986 0.5484 0.6375 0.6766 1.8837 2.4274 3.7086 4.6768 5.2004 5.2582 9.9265 10.4345 10.5484 10.7322 13.7551 13.9536 14.4722 14.7100 k = 0.5000-0.1039 0.5389 ( 5608 PWs) bands (ev): -22.6880 -22.6875 -22.6868 -22.6868 -19.2727 -19.2715 -19.2611 -19.2610 -19.2603 -19.2599 -5.0804 -5.0792 0.1374 0.1701 0.1799 0.2750 0.3928 0.4746 0.4976 0.5485 0.6380 0.6792 1.8791 2.4608 3.6526 4.6804 5.1593 5.2291 10.0170 10.5728 10.6957 10.8770 13.6055 13.7642 14.2756 14.5097 k = 0.5000-0.0924 0.5471 ( 5608 PWs) bands (ev): -22.6880 -22.6875 -22.6868 -22.6868 -19.2727 -19.2714 -19.2611 -19.2610 -19.2603 -19.2600 -5.0802 -5.0790 0.1385 0.1713 0.1767 0.2762 0.3930 0.4786 0.4968 0.5485 0.6385 0.6816 1.8750 2.4944 3.5982 4.6845 5.1198 5.2022 10.1080 10.7163 10.8481 11.0246 13.4555 13.5734 14.0844 14.3123 k = 0.5000-0.0808 0.5552 ( 5612 PWs) bands (ev): -22.6880 -22.6875 -22.6869 -22.6868 -19.2727 -19.2714 -19.2611 -19.2610 -19.2604 -19.2600 -5.0801 -5.0789 0.1397 0.1724 0.1735 0.2773 0.3931 0.4823 0.4961 0.5484 0.6391 0.6838 1.8714 2.5276 3.5463 4.6893 5.0824 5.1779 10.1980 10.8648 11.0050 11.1737 13.3053 13.3821 13.9010 14.1188 k = 0.5000-0.0693 0.5634 ( 5612 PWs) bands (ev): -22.6880 -22.6874 -22.6869 -22.6868 -19.2727 -19.2713 -19.2611 -19.2610 -19.2605 -19.2601 -5.0800 -5.0787 0.1410 0.1706 0.1734 0.2783 0.3932 0.4857 0.4955 0.5482 0.6396 0.6858 1.8684 2.5599 3.4974 4.6949 5.0474 5.1564 10.2847 11.0177 11.1661 11.3229 13.1546 13.1915 13.7284 13.9311 k = 0.5000-0.0577 0.5715 ( 5614 PWs) bands (ev): -22.6879 -22.6874 -22.6869 -22.6868 -19.2726 -19.2713 -19.2611 -19.2609 -19.2605 -19.2601 -5.0799 -5.0786 0.1425 0.1678 0.1742 0.2792 0.3932 0.4887 0.4951 0.5480 0.6400 0.6875 1.8658 2.5906 3.4524 4.7013 5.0155 5.1379 10.3659 11.1745 11.3307 11.4700 13.0023 13.0025 13.5705 13.7513 k = 0.5000-0.0462 0.5797 ( 5602 PWs) bands (ev): -22.6879 -22.6874 -22.6869 -22.6868 -19.2726 -19.2712 -19.2611 -19.2609 -19.2605 -19.2602 -5.0798 -5.0784 0.1440 0.1651 0.1749 0.2800 0.3932 0.4912 0.4947 0.5478 0.6404 0.6890 1.8637 2.6186 3.4126 4.7082 4.9872 5.1226 10.4387 11.3344 11.4984 11.6114 12.8157 12.8477 13.4322 13.5830 k = 0.5000-0.0346 0.5879 ( 5602 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2712 -19.2611 -19.2609 -19.2606 -19.2602 -5.0797 -5.0784 0.1455 0.1627 0.1754 0.2806 0.3932 0.4933 0.4945 0.5475 0.6407 0.6901 1.8622 2.6427 3.3792 4.7150 4.9634 5.1105 10.5002 11.4957 11.6684 11.7415 12.6334 12.6889 13.3184 13.4318 k = 0.5000-0.0231 0.5960 ( 5590 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2609 -19.2606 -19.2602 -5.0796 -5.0783 0.1470 0.1607 0.1758 0.2810 0.3932 0.4943 0.4948 0.5474 0.6409 0.6910 1.8610 2.6615 3.3537 4.7211 4.9450 5.1018 10.5471 11.6551 11.8400 11.8510 12.4596 12.5257 13.2338 13.3068 k = 0.5000-0.0115 0.6042 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0796 -5.0783 0.1481 0.1591 0.1760 0.2813 0.3932 0.4942 0.4957 0.5472 0.6410 0.6915 1.8603 2.6736 3.3376 4.7254 4.9333 5.0965 10.5766 11.8004 11.9255 12.0117 12.3071 12.3590 13.1816 13.2214 k = 0.5000 0.0000 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0796 -5.0782 0.1486 0.1586 0.1760 0.2813 0.3932 0.4942 0.4960 0.5472 0.6411 0.6916 1.8601 2.6777 3.3321 4.7269 4.9292 5.0948 10.5867 11.8774 11.9492 12.1591 12.2132 12.2312 13.1640 13.1905 k = 0.5000 0.0000 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0796 -5.0782 0.1486 0.1586 0.1760 0.2813 0.3932 0.4942 0.4960 0.5472 0.6411 0.6916 1.8601 2.6777 3.3321 4.7269 4.9292 5.0948 10.5867 11.8774 11.9492 12.1591 12.2132 12.2312 13.1640 13.1905 k = 0.4931 0.0120 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0798 -5.0784 0.1483 0.1588 0.1760 0.2813 0.3932 0.4922 0.4978 0.5472 0.6410 0.6915 1.8605 2.6760 3.3344 4.7282 4.9264 5.1024 10.5792 11.8313 11.9087 12.0968 12.2650 12.3150 13.1760 13.2098 k = 0.4861 0.0241 0.6124 ( 5598 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2602 -5.0804 -5.0790 0.1476 0.1594 0.1761 0.2811 0.3932 0.4892 0.5001 0.5473 0.6406 0.6910 1.8614 2.6711 3.3405 4.7313 4.9202 5.1238 10.5556 11.7087 11.8085 12.0788 12.3537 12.4383 13.2098 13.2607 k = 0.4792 0.0361 0.6124 ( 5600 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2712 -19.2612 -19.2608 -19.2606 -19.2602 -5.0813 -5.0799 0.1465 0.1603 0.1761 0.2808 0.3933 0.4860 0.5024 0.5473 0.6402 0.6904 1.8628 2.6636 3.3494 4.7340 4.9162 5.1554 10.5142 11.5417 11.7125 12.0757 12.4631 12.5645 13.2620 13.3348 k = 0.4722 0.0481 0.6124 ( 5600 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6868 -19.2726 -19.2712 -19.2612 -19.2608 -19.2606 -19.2602 -5.0824 -5.0811 0.1453 0.1613 0.1761 0.2804 0.3934 0.4825 0.5046 0.5474 0.6396 0.6895 1.8644 2.6541 3.3598 4.7337 4.9197 5.1941 10.4548 11.3605 11.6296 12.0711 12.5812 12.6923 13.3293 13.4260 k = 0.4653 0.0601 0.6124 ( 5602 PWs) bands (ev): -22.6879 -22.6874 -22.6870 -22.6868 -19.2726 -19.2712 -19.2613 -19.2609 -19.2605 -19.2601 -5.0837 -5.0824 0.1439 0.1624 0.1761 0.2800 0.3936 0.4789 0.5067 0.5475 0.6389 0.6886 1.8661 2.6432 3.3708 4.7285 4.9343 5.2377 10.3789 11.1768 11.5608 12.0633 12.7039 12.8212 13.4091 13.5299 k = 0.4583 0.0722 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6874 -22.6869 -22.6868 -19.2726 -19.2712 -19.2613 -19.2609 -19.2605 -19.2601 -5.0852 -5.0839 0.1426 0.1635 0.1761 0.2795 0.3938 0.4752 0.5087 0.5477 0.6381 0.6876 1.8678 2.6316 3.3816 4.7183 4.9602 5.2848 10.2897 10.9951 11.5057 12.0531 12.8290 12.9508 13.4992 13.6431 k = 0.4514 0.0842 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6874 -22.6869 -22.6868 -19.2726 -19.2713 -19.2614 -19.2610 -19.2604 -19.2601 -5.0868 -5.0855 0.1412 0.1646 0.1761 0.2790 0.3940 0.4716 0.5105 0.5478 0.6373 0.6865 1.8694 2.6197 3.3917 4.7050 4.9957 5.3338 10.1914 10.8179 11.4624 12.0414 12.9556 13.0803 13.5979 13.7632 k = 0.4444 0.0962 0.6124 ( 5590 PWs) bands (ev): -22.6879 -22.6875 -22.6869 -22.6868 -19.2726 -19.2713 -19.2614 -19.2610 -19.2603 -19.2600 -5.0884 -5.0871 0.1399 0.1656 0.1761 0.2785 0.3943 0.4679 0.5122 0.5480 0.6366 0.6854 1.8709 2.6079 3.4006 4.6901 5.0387 5.3838 10.0887 10.6469 11.4288 12.0290 13.0829 13.2088 13.7036 13.8881 k = 0.4375 0.1083 0.6124 ( 5590 PWs) bands (ev): -22.6879 -22.6875 -22.6869 -22.6868 -19.2726 -19.2713 -19.2614 -19.2610 -19.2603 -19.2600 -5.0900 -5.0887 0.1386 0.1666 0.1762 0.2780 0.3946 0.4644 0.5138 0.5481 0.6358 0.6844 1.8723 2.5965 3.4083 4.6749 5.0871 5.4333 9.9858 10.4835 11.4027 12.0166 13.2103 13.3355 13.8148 14.0162 k = 0.4306 0.1203 0.6124 ( 5597 PWs) bands (ev): -22.6879 -22.6875 -22.6869 -22.6868 -19.2727 -19.2714 -19.2615 -19.2611 -19.2602 -19.2600 -5.0915 -5.0903 0.1374 0.1675 0.1762 0.2775 0.3948 0.4611 0.5153 0.5483 0.6350 0.6834 1.8734 2.5859 3.4146 4.6602 5.1388 5.4813 9.8867 10.3291 11.3822 12.0046 13.3367 13.4592 13.9297 14.1465 k = 0.4236 0.1323 0.6124 ( 5601 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2714 -19.2615 -19.2611 -19.2602 -19.2599 -5.0930 -5.0918 0.1363 0.1682 0.1762 0.2771 0.3951 0.4580 0.5166 0.5484 0.6343 0.6825 1.8744 2.5762 3.4197 4.6466 5.1919 5.5264 9.7948 10.1849 11.3661 11.9934 13.4607 13.5789 14.0465 14.2779 k = 0.4167 0.1443 0.6124 ( 5609 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2714 -19.2615 -19.2612 -19.2601 -19.2599 -5.0943 -5.0931 0.1353 0.1689 0.1762 0.2767 0.3954 0.4551 0.5177 0.5485 0.6337 0.6817 1.8752 2.5675 3.4236 4.6343 5.2446 5.5675 9.7127 10.0523 11.3533 11.9833 13.5798 13.6941 14.1627 14.4099 k = 0.4097 0.1564 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2601 -19.2599 -5.0955 -5.0943 0.1345 0.1695 0.1762 0.2764 0.3957 0.4527 0.5187 0.5487 0.6331 0.6810 1.8759 2.5600 3.4266 4.6237 5.2948 5.6035 9.6431 9.9327 11.3433 11.9745 13.6903 13.8047 14.2748 14.5421 k = 0.4028 0.1684 0.6124 ( 5610 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2601 -19.2599 -5.0965 -5.0954 0.1338 0.1700 0.1762 0.2761 0.3960 0.4505 0.5195 0.5488 0.6327 0.6804 1.8764 2.5538 3.4288 4.6148 5.3404 5.6335 9.5879 9.8277 11.3355 11.9671 13.7871 13.9107 14.3788 14.6735 k = 0.3958 0.1804 0.6124 ( 5601 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0973 -5.0962 0.1333 0.1704 0.1763 0.2759 0.3962 0.4489 0.5202 0.5489 0.6323 0.6799 1.8767 2.5489 3.4304 4.6078 5.3791 5.6569 9.5485 9.7389 11.3298 11.9612 13.8655 14.0101 14.4697 14.8005 k = 0.3889 0.1925 0.6124 ( 5599 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0979 -5.0968 0.1329 0.1706 0.1763 0.2758 0.3963 0.4476 0.5206 0.5489 0.6320 0.6796 1.8770 2.5454 3.4314 4.6028 5.4089 5.6734 9.5252 9.6686 11.3257 11.9570 13.9229 14.0961 14.5424 14.9051 k = 0.3819 0.2045 0.6124 ( 5590 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0983 -5.0971 0.1326 0.1708 0.1763 0.2757 0.3964 0.4469 0.5209 0.5490 0.6319 0.6794 1.8771 2.5432 3.4319 4.5997 5.4277 5.6832 9.5162 9.6206 11.3234 11.9544 13.9578 14.1569 14.5915 14.9416 k = 0.3750 0.2165 0.6124 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0984 -5.0973 0.1325 0.1708 0.1763 0.2757 0.3965 0.4466 0.5210 0.5490 0.6318 0.6793 1.8772 2.5425 3.4321 4.5987 5.4341 5.6864 9.5151 9.6025 11.3226 11.9536 13.9695 14.1794 14.6095 14.9378 k = 0.3750 0.2165 0.6124 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0984 -5.0973 0.1325 0.1708 0.1763 0.2757 0.3965 0.4466 0.5210 0.5490 0.6318 0.6793 1.8772 2.5425 3.4321 4.5987 5.4341 5.6864 9.5151 9.6025 11.3226 11.9536 13.9695 14.1794 14.6095 14.9378 k = 0.3679 0.2124 0.6008 ( 5592 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2617 -19.2613 -19.2600 -19.2599 -5.1025 -5.1014 0.1327 0.1675 0.1776 0.2760 0.3973 0.4448 0.5237 0.5490 0.6302 0.6798 1.8786 2.5795 3.3818 4.5884 5.4603 5.7158 9.5381 9.6342 11.4815 12.1709 13.9266 14.0598 14.4888 14.8043 k = 0.3608 0.2083 0.5893 ( 5594 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2726 -19.2715 -19.2618 -19.2613 -19.2600 -19.2599 -5.1074 -5.1062 0.1329 0.1641 0.1788 0.2760 0.3981 0.4427 0.5262 0.5489 0.6280 0.6797 1.8823 2.6153 3.3389 4.5810 5.4903 5.7480 9.5610 9.6667 11.6292 12.3868 13.8993 13.9412 14.3741 14.6726 k = 0.3538 0.2043 0.5777 ( 5600 PWs) bands (ev): -22.6879 -22.6877 -22.6870 -22.6868 -19.2726 -19.2714 -19.2619 -19.2614 -19.2599 -19.2599 -5.1129 -5.1118 0.1331 0.1608 0.1798 0.2757 0.3989 0.4404 0.5285 0.5487 0.6252 0.6789 1.8883 2.6490 3.3049 4.5770 5.5236 5.7827 9.5837 9.6999 11.7619 12.5974 13.8249 13.8890 14.2667 14.5431 k = 0.3467 0.2002 0.5662 ( 5600 PWs) bands (ev): -22.6879 -22.6877 -22.6870 -22.6868 -19.2726 -19.2714 -19.2620 -19.2614 -19.2600 -19.2599 -5.1192 -5.1181 0.1333 0.1576 0.1807 0.2752 0.3996 0.4379 0.5306 0.5485 0.6217 0.6773 1.8970 2.6795 3.2813 4.5771 5.5599 5.8198 9.6059 9.7335 11.8759 12.7965 13.7125 13.8952 14.1691 14.4161 k = 0.3396 0.1961 0.5546 ( 5608 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2726 -19.2714 -19.2620 -19.2615 -19.2600 -19.2599 -5.1264 -5.1253 0.1336 0.1545 0.1814 0.2743 0.4001 0.4353 0.5323 0.5481 0.6174 0.6749 1.9086 2.7057 3.2695 4.5816 5.5987 5.8592 9.6272 9.7673 11.9686 12.9723 13.6070 13.9120 14.0848 14.2925 k = 0.3325 0.1920 0.5430 ( 5594 PWs) bands (ev): -22.6879 -22.6878 -22.6871 -22.6868 -19.2726 -19.2714 -19.2621 -19.2616 -19.2600 -19.2599 -5.1344 -5.1333 0.1338 0.1514 0.1818 0.2731 0.4006 0.4326 0.5338 0.5477 0.6125 0.6717 1.9234 2.7269 3.2705 4.5906 5.6396 5.9006 9.6472 9.8010 12.0391 13.1034 13.5152 13.9250 14.0181 14.1737 k = 0.3255 0.1879 0.5315 ( 5604 PWs) bands (ev): -22.6879 -22.6878 -22.6871 -22.6868 -19.2727 -19.2715 -19.2622 -19.2616 -19.2600 -19.2598 -5.1433 -5.1422 0.1340 0.1484 0.1821 0.2715 0.4009 0.4298 0.5349 0.5473 0.6069 0.6676 1.9415 2.7432 3.2846 4.6045 5.6825 5.9440 9.6657 9.8343 12.0887 13.1589 13.4488 13.9110 13.9686 14.0631 k = 0.3184 0.1838 0.5199 ( 5598 PWs) bands (ev): -22.6879 -22.6878 -22.6871 -22.6868 -19.2727 -19.2715 -19.2623 -19.2617 -19.2600 -19.2598 -5.1531 -5.1521 0.1341 0.1456 0.1821 0.2695 0.4011 0.4269 0.5357 0.5467 0.6007 0.6628 1.9633 2.7555 3.3109 4.6231 5.7271 5.9891 9.6823 9.8669 12.1205 13.1313 13.4055 13.8526 13.9209 13.9637 k = 0.3113 0.1797 0.5084 ( 5588 PWs) bands (ev): -22.6879 -22.6879 -22.6872 -22.6868 -19.2727 -19.2715 -19.2624 -19.2618 -19.2600 -19.2598 -5.1639 -5.1629 0.1343 0.1428 0.1819 0.2671 0.4011 0.4239 0.5363 0.5461 0.5939 0.6572 1.9887 2.7655 3.3480 4.6466 5.7731 6.0359 9.6966 9.8984 12.1382 13.0584 13.3596 13.7606 13.8565 13.8685 k = 0.3042 0.1757 0.4968 ( 5594 PWs) bands (ev): -22.6879 -22.6879 -22.6872 -22.6868 -19.2727 -19.2716 -19.2625 -19.2619 -19.2600 -19.2598 -5.1756 -5.1746 0.1344 0.1401 0.1815 0.2644 0.4008 0.4207 0.5365 0.5453 0.5867 0.6509 2.0181 2.7748 3.3942 4.6748 5.8204 6.0841 9.7082 9.9285 12.1457 12.9704 13.3018 13.6560 13.7689 13.7735 k = 0.2972 0.1716 0.4853 ( 5598 PWs) bands (ev): -22.6879 -22.6879 -22.6872 -22.6869 -19.2728 -19.2716 -19.2626 -19.2620 -19.2600 -19.2598 -5.1883 -5.1874 0.1345 0.1375 0.1809 0.2612 0.4003 0.4174 0.5365 0.5445 0.5792 0.6441 2.0513 2.7852 3.4478 4.7077 5.8687 6.1336 9.7168 9.9566 12.1464 12.8784 13.2365 13.5487 13.6648 13.6789 k = 0.2901 0.1675 0.4737 ( 5600 PWs) bands (ev): -22.6880 -22.6879 -22.6873 -22.6869 -19.2728 -19.2717 -19.2626 -19.2620 -19.2600 -19.2598 -5.2019 -5.2011 0.1346 0.1349 0.1800 0.2575 0.3996 0.4140 0.5362 0.5435 0.5716 0.6367 2.0886 2.7980 3.5076 4.7450 5.9181 6.1844 9.7221 9.9823 12.1432 12.7865 13.1686 13.4419 13.5590 13.5786 k = 0.2830 0.1634 0.4622 ( 5604 PWs) bands (ev): -22.6880 -22.6880 -22.6873 -22.6869 -19.2729 -19.2718 -19.2627 -19.2621 -19.2600 -19.2598 -5.2165 -5.2157 0.1325 0.1346 0.1788 0.2535 0.3985 0.4103 0.5358 0.5424 0.5640 0.6290 2.1300 2.8140 3.5724 4.7867 5.9683 6.2362 9.7239 10.0052 12.1381 12.6963 13.1015 13.3372 13.4536 13.4762 k = 0.2759 0.1593 0.4506 ( 5602 PWs) bands (ev): -22.6880 -22.6880 -22.6873 -22.6869 -19.2729 -19.2719 -19.2628 -19.2622 -19.2600 -19.2598 -5.2320 -5.2313 0.1301 0.1346 0.1775 0.2490 0.3971 0.4065 0.5351 0.5412 0.5566 0.6212 2.1754 2.8339 3.6415 4.8325 6.0192 6.2890 9.7218 10.0247 12.1325 12.6085 13.0375 13.2351 13.3501 13.3737 k = 0.2689 0.1552 0.4391 ( 5602 PWs) bands (ev): -22.6881 -22.6880 -22.6874 -22.6870 -19.2730 -19.2720 -19.2628 -19.2623 -19.2600 -19.2598 -5.2485 -5.2478 0.1279 0.1345 0.1759 0.2442 0.3954 0.4025 0.5342 0.5399 0.5495 0.6133 2.2249 2.8582 3.7143 4.8822 6.0706 6.3426 9.7158 10.0402 12.1270 12.5234 12.9779 13.1364 13.2496 13.2722 k = 0.2618 0.1511 0.4275 ( 5598 PWs) bands (ev): -22.6881 -22.6880 -22.6874 -22.6870 -19.2730 -19.2721 -19.2629 -19.2623 -19.2601 -19.2599 -5.2658 -5.2652 0.1257 0.1344 0.1741 0.2389 0.3933 0.3983 0.5332 0.5384 0.5429 0.6056 2.2784 2.8872 3.7903 4.9356 6.1226 6.3970 9.7059 10.0515 12.1219 12.4410 12.9240 13.0415 13.1532 13.1725 k = 0.2547 0.1471 0.4160 ( 5592 PWs) bands (ev): -22.6882 -22.6881 -22.6874 -22.6870 -19.2731 -19.2722 -19.2629 -19.2624 -19.2601 -19.2599 -5.2839 -5.2834 0.1236 0.1342 0.1721 0.2334 0.3909 0.3939 0.5321 0.5367 0.5368 0.5982 2.3359 2.9209 3.8691 4.9924 6.1750 6.4519 9.6921 10.0580 12.1166 12.3614 12.8764 12.9510 13.0618 13.0751 k = 0.2476 0.1430 0.4044 ( 5592 PWs) bands (ev): -22.6882 -22.6881 -22.6875 -22.6871 -19.2732 -19.2723 -19.2630 -19.2625 -19.2601 -19.2599 -5.3029 -5.3024 0.1215 0.1340 0.1699 0.2275 0.3881 0.3893 0.5306 0.5314 0.5350 0.5911 2.3973 2.9594 3.9505 5.0523 6.2278 6.5072 9.6746 10.0594 12.1098 12.2844 12.8357 12.8652 12.9770 12.9803 k = 0.2406 0.1389 0.3928 ( 5596 PWs) bands (ev): -22.6882 -22.6882 -22.6875 -22.6871 -19.2732 -19.2724 -19.2630 -19.2625 -19.2602 -19.2600 -5.3225 -5.3221 0.1196 0.1337 0.1675 0.2214 0.3846 0.3849 0.5262 0.5295 0.5331 0.5846 2.4626 3.0027 4.0341 5.1151 6.2808 6.5629 9.6534 10.0554 12.0999 12.2100 12.7840 12.8022 12.8885 12.9009 k = 0.2335 0.1348 0.3813 ( 5604 PWs) bands (ev): -22.6883 -22.6882 -22.6875 -22.6872 -19.2733 -19.2725 -19.2630 -19.2626 -19.2603 -19.2601 -5.3428 -5.3425 0.1177 0.1333 0.1649 0.2150 0.3799 0.3814 0.5219 0.5281 0.5311 0.5786 2.5318 3.0507 4.1198 5.1804 6.3342 6.6189 9.6288 10.0459 12.0846 12.1381 12.7067 12.7748 12.8009 12.8363 k = 0.2264 0.1307 0.3697 ( 5608 PWs) bands (ev): -22.6883 -22.6882 -22.6876 -22.6872 -19.2734 -19.2727 -19.2631 -19.2626 -19.2603 -19.2601 -5.3638 -5.3634 0.1159 0.1329 0.1622 0.2086 0.3751 0.3775 0.5181 0.5266 0.5290 0.5732 2.6047 3.1032 4.2073 5.2478 6.3878 6.6751 9.6011 10.0309 12.0620 12.0686 12.6320 12.7117 12.7591 12.7865 k = 0.2193 0.1266 0.3582 ( 5608 PWs) bands (ev): -22.6884 -22.6883 -22.6876 -22.6873 -19.2735 -19.2728 -19.2631 -19.2627 -19.2604 -19.2602 -5.3852 -5.3849 0.1142 0.1325 0.1594 0.2021 0.3703 0.3734 0.5149 0.5251 0.5269 0.5684 2.6813 3.1603 4.2965 5.3171 6.4418 6.7313 9.5707 10.0104 12.0015 12.0307 12.5590 12.6294 12.7462 12.7530 k = 0.2123 0.1226 0.3466 ( 5604 PWs) bands (ev): -22.6884 -22.6883 -22.6877 -22.6874 -19.2736 -19.2729 -19.2631 -19.2627 -19.2605 -19.2603 -5.4071 -5.4068 0.1125 0.1320 0.1565 0.1956 0.3655 0.3690 0.5122 0.5236 0.5249 0.5641 2.7615 3.2216 4.3871 5.3877 6.4962 6.7875 9.5377 9.9847 11.9368 11.9907 12.4876 12.5499 12.7354 12.7396 k = 0.2052 0.1185 0.3351 ( 5608 PWs) bands (ev): -22.6884 -22.6884 -22.6877 -22.6874 -19.2737 -19.2731 -19.2631 -19.2628 -19.2605 -19.2604 -5.4293 -5.4291 0.1110 0.1314 0.1535 0.1891 0.3608 0.3645 0.5100 0.5221 0.5229 0.5603 2.8452 3.2870 4.4790 5.4594 6.5510 6.8436 9.5025 9.9539 11.8746 11.9433 12.4181 12.4735 12.7315 12.7380 k = 0.1981 0.1144 0.3235 ( 5616 PWs) bands (ev): -22.6885 -22.6884 -22.6878 -22.6875 -19.2738 -19.2732 -19.2632 -19.2628 -19.2606 -19.2605 -5.4519 -5.4517 0.1095 0.1307 0.1504 0.1828 0.3561 0.3598 0.5082 0.5207 0.5211 0.5569 2.9322 3.3563 4.5720 5.5316 6.6064 6.8996 9.4654 9.9184 11.8149 11.8905 12.3508 12.4002 12.7381 12.7399 k = 0.1910 0.1103 0.3120 ( 5594 PWs) bands (ev): -22.6885 -22.6884 -22.6878 -22.6876 -19.2739 -19.2733 -19.2632 -19.2629 -19.2607 -19.2606 -5.4746 -5.4744 0.1081 0.1300 0.1473 0.1766 0.3516 0.3551 0.5067 0.5192 0.5194 0.5539 3.0225 3.4293 4.6660 5.6040 6.6626 6.9554 9.4266 9.8785 11.7580 11.8342 12.2860 12.3302 12.7439 12.7516 k = 0.1840 0.1062 0.3004 ( 5589 PWs) bands (ev): -22.6885 -22.6885 -22.6879 -22.6876 -19.2740 -19.2735 -19.2632 -19.2629 -19.2608 -19.2607 -5.4974 -5.4973 0.1068 0.1293 0.1442 0.1706 0.3471 0.3504 0.5056 0.5178 0.5179 0.5511 3.1159 3.5058 4.7608 5.6759 6.7197 7.0109 9.3864 9.8346 11.7040 11.7763 12.2237 12.2633 12.7483 12.7690 k = 0.1769 0.1021 0.2889 ( 5593 PWs) bands (ev): -22.6886 -22.6885 -22.6879 -22.6877 -19.2741 -19.2736 -19.2632 -19.2629 -19.2609 -19.2608 -5.5202 -5.5201 0.1055 0.1285 0.1412 0.1649 0.3428 0.3458 0.5047 0.5165 0.5166 0.5486 3.2123 3.5855 4.8562 5.7470 6.7779 7.0662 9.3449 9.7870 11.6530 11.7183 12.1641 12.1995 12.7512 12.7871 k = 0.1698 0.0980 0.2773 ( 5613 PWs) bands (ev): -22.6886 -22.6886 -22.6880 -22.6878 -19.2742 -19.2738 -19.2632 -19.2629 -19.2610 -19.2609 -5.5430 -5.5429 0.1044 0.1276 0.1381 0.1594 0.3386 0.3412 0.5041 0.5152 0.5155 0.5462 3.3115 3.6681 4.9520 5.8167 6.8374 7.1210 9.3023 9.7360 11.6051 11.6613 12.1073 12.1387 12.7506 12.8031 k = 0.1627 0.0940 0.2657 ( 5615 PWs) bands (ev): -22.6886 -22.6886 -22.6880 -22.6879 -19.2743 -19.2739 -19.2632 -19.2630 -19.2612 -19.2610 -5.5656 -5.5655 0.1033 0.1267 0.1352 0.1542 0.3345 0.3367 0.5037 0.5140 0.5146 0.5441 3.4133 3.7533 5.0482 5.8845 6.8983 7.1755 9.2587 9.6820 11.5607 11.6061 12.0532 12.0810 12.7444 12.8144 k = 0.1557 0.0899 0.2542 ( 5617 PWs) bands (ev): -22.6887 -22.6886 -22.6881 -22.6879 -19.2744 -19.2741 -19.2632 -19.2630 -19.2613 -19.2612 -5.5879 -5.5879 0.1023 0.1258 0.1323 0.1493 0.3306 0.3324 0.5034 0.5129 0.5139 0.5420 3.5174 3.8409 5.1446 5.9502 6.9608 7.2296 9.2142 9.6250 11.5198 11.5535 12.0018 12.0262 12.7306 12.8183 k = 0.1486 0.0858 0.2426 ( 5617 PWs) bands (ev): -22.6887 -22.6887 -22.6882 -22.6880 -19.2745 -19.2742 -19.2632 -19.2630 -19.2614 -19.2613 -5.6099 -5.6099 0.1014 0.1248 0.1295 0.1447 0.3268 0.3282 0.5033 0.5119 0.5133 0.5400 3.6237 3.9304 5.2411 6.0132 7.0250 7.2832 9.1688 9.5653 11.4826 11.5040 11.9531 11.9742 12.7076 12.8126 k = 0.1415 0.0817 0.2311 ( 5613 PWs) bands (ev): -22.6887 -22.6887 -22.6882 -22.6881 -19.2746 -19.2743 -19.2632 -19.2630 -19.2615 -19.2614 -5.6314 -5.6314 0.1006 0.1237 0.1268 0.1404 0.3231 0.3243 0.5034 0.5110 0.5128 0.5382 3.7319 4.0214 5.3377 6.0735 7.0908 7.3363 9.1224 9.5029 11.4494 11.4581 11.9070 11.9250 12.6739 12.7952 k = 0.1344 0.0776 0.2195 ( 5617 PWs) bands (ev): -22.6887 -22.6887 -22.6883 -22.6882 -19.2747 -19.2745 -19.2632 -19.2630 -19.2616 -19.2615 -5.6525 -5.6525 0.0999 0.1227 0.1242 0.1363 0.3197 0.3205 0.5036 0.5102 0.5125 0.5364 3.8416 4.1136 5.4341 6.1307 7.1580 7.3888 9.0751 9.4380 11.4162 11.4203 11.8636 11.8785 12.6290 12.7647 k = 0.1274 0.0735 0.2080 ( 5613 PWs) bands (ev): -22.6888 -22.6888 -22.6883 -22.6882 -19.2748 -19.2746 -19.2632 -19.2630 -19.2617 -19.2617 -5.6730 -5.6730 0.0993 0.1216 0.1217 0.1326 0.3163 0.3169 0.5038 0.5094 0.5123 0.5346 3.9524 4.2065 5.5304 6.1851 7.2265 7.4407 9.0267 9.3705 11.3786 11.3955 11.8227 11.8346 12.5728 12.7206 k = 0.1203 0.0694 0.1964 ( 5621 PWs) bands (ev): -22.6888 -22.6888 -22.6884 -22.6883 -19.2749 -19.2747 -19.2631 -19.2631 -19.2619 -19.2618 -5.6928 -5.6928 0.0988 0.1194 0.1204 0.1291 0.3132 0.3136 0.5041 0.5088 0.5121 0.5330 4.0639 4.2995 5.6266 6.2365 7.2958 7.4918 8.9772 9.3004 11.3457 11.3751 11.7844 11.7933 12.5063 12.6629 k = 0.1132 0.0654 0.1849 ( 5621 PWs) bands (ev): -22.6888 -22.6888 -22.6885 -22.6884 -19.2750 -19.2748 -19.2631 -19.2631 -19.2620 -19.2619 -5.7119 -5.7119 0.0983 0.1172 0.1193 0.1260 0.3102 0.3104 0.5045 0.5083 0.5120 0.5314 4.1756 4.3922 5.7226 6.2855 7.3655 7.5421 8.9264 9.2276 11.3178 11.3593 11.7486 11.7544 12.4309 12.5930 k = 0.1061 0.0613 0.1733 ( 5637 PWs) bands (ev): -22.6888 -22.6888 -22.6885 -22.6885 -19.2751 -19.2750 -19.2631 -19.2631 -19.2621 -19.2620 -5.7301 -5.7301 0.0979 0.1152 0.1181 0.1230 0.3074 0.3075 0.5049 0.5080 0.5120 0.5298 4.2870 4.4839 5.8186 6.3322 7.4349 7.5915 8.8740 9.1522 11.2951 11.3481 11.7152 11.7178 12.3486 12.5126 k = 0.0991 0.0572 0.1618 ( 5635 PWs) bands (ev): -22.6889 -22.6889 -22.6886 -22.6885 -19.2752 -19.2751 -19.2631 -19.2631 -19.2622 -19.2621 -5.7475 -5.7475 0.0977 0.1133 0.1169 0.1203 0.3047 0.3047 0.5053 0.5077 0.5120 0.5283 4.3973 4.5740 5.9144 6.3773 7.5035 7.6396 8.8201 9.0741 11.2779 11.3416 11.6836 11.6843 12.2616 12.4240 k = 0.0920 0.0531 0.1502 ( 5635 PWs) bands (ev): -22.6889 -22.6889 -22.6886 -22.6886 -19.2753 -19.2752 -19.2631 -19.2631 -19.2623 -19.2623 -5.7640 -5.7640 0.0975 0.1116 0.1158 0.1178 0.3022 0.3022 0.5057 0.5076 0.5121 0.5268 4.5058 4.6618 6.0103 6.4213 7.5705 7.6864 8.7642 8.9932 11.2663 11.3398 11.6516 11.6557 12.1722 12.3299 k = 0.0849 0.0490 0.1387 ( 5647 PWs) bands (ev): -22.6889 -22.6889 -22.6887 -22.6887 -19.2753 -19.2753 -19.2631 -19.2631 -19.2624 -19.2624 -5.7795 -5.7795 0.0974 0.1099 0.1146 0.1156 0.2999 0.3000 0.5061 0.5076 0.5122 0.5254 4.6116 4.7468 6.1061 6.4649 7.6353 7.7316 8.7064 8.9096 11.2604 11.3424 11.6216 11.6296 12.0827 12.2326 k = 0.0778 0.0449 0.1271 ( 5651 PWs) bands (ev): -22.6889 -22.6889 -22.6887 -22.6887 -19.2754 -19.2754 -19.2631 -19.2631 -19.2625 -19.2625 -5.7939 -5.7939 0.0974 0.1085 0.1133 0.1136 0.2978 0.2979 0.5064 0.5078 0.5122 0.5240 4.7138 4.8281 6.2018 6.5087 7.6971 7.7750 8.6464 8.8235 11.2602 11.3494 11.5937 11.6058 11.9952 12.1347 k = 0.0708 0.0409 0.1155 ( 5657 PWs) bands (ev): -22.6889 -22.6889 -22.6888 -22.6888 -19.2755 -19.2755 -19.2631 -19.2631 -19.2626 -19.2626 -5.8073 -5.8073 0.0974 0.1072 0.1116 0.1122 0.2959 0.2959 0.5066 0.5081 0.5123 0.5227 4.8112 4.9052 6.2974 6.5536 7.7552 7.8162 8.5843 8.7352 11.2654 11.3603 11.5677 11.5845 11.9116 12.0384 k = 0.0637 0.0368 0.1040 ( 5657 PWs) bands (ev): -22.6890 -22.6890 -22.6888 -22.6888 -19.2756 -19.2755 -19.2631 -19.2631 -19.2627 -19.2626 -5.8195 -5.8195 0.0976 0.1060 0.1100 0.1111 0.2941 0.2942 0.5069 0.5086 0.5124 0.5214 4.9028 4.9773 6.3924 6.6000 7.8091 7.8551 8.5201 8.6453 11.2758 11.3746 11.5435 11.5655 11.8335 11.9458 k = 0.0566 0.0327 0.0924 ( 5661 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2756 -19.2756 -19.2631 -19.2631 -19.2627 -19.2627 -5.8305 -5.8305 0.0978 0.1050 0.1085 0.1099 0.2926 0.2927 0.5072 0.5090 0.5125 0.5202 4.9874 5.0439 6.4864 6.6486 7.8581 7.8912 8.4541 8.5544 11.2908 11.3913 11.5211 11.5489 11.7624 11.8585 k = 0.0495 0.0286 0.0809 ( 5661 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2757 -19.2757 -19.2631 -19.2631 -19.2628 -19.2628 -5.8403 -5.8403 0.0981 0.1041 0.1072 0.1088 0.2912 0.2913 0.5076 0.5094 0.5125 0.5190 5.0638 5.1044 6.5785 6.6995 7.9019 7.9243 8.3868 8.4637 11.3095 11.4094 11.5005 11.5348 11.6997 11.7781 k = 0.0425 0.0245 0.0693 ( 5653 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2757 -19.2757 -19.2630 -19.2630 -19.2629 -19.2629 -5.8489 -5.8489 0.0985 0.1034 0.1060 0.1078 0.2901 0.2901 0.5080 0.5099 0.5125 0.5178 5.1311 5.1583 6.6676 6.7524 7.9400 7.9540 8.3193 8.3746 11.3306 11.4261 11.4833 11.5232 11.6463 11.7061 k = 0.0354 0.0204 0.0578 ( 5643 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2629 -19.2629 -5.8562 -5.8562 0.0989 0.1028 0.1050 0.1067 0.2891 0.2891 0.5085 0.5103 0.5125 0.5167 5.1886 5.2052 6.7517 6.8064 7.9722 7.9800 8.2528 8.2894 11.3523 11.4343 11.4753 11.5144 11.6028 11.6437 k = 0.0283 0.0163 0.0462 ( 5643 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2630 -19.2629 -5.8622 -5.8622 0.0994 0.1024 0.1041 0.1057 0.2883 0.2883 0.5090 0.5107 0.5125 0.5156 5.2356 5.2444 6.8286 6.8596 7.9984 8.0020 8.1896 8.2109 11.3724 11.4275 11.4824 11.5086 11.5689 11.5921 k = 0.0212 0.0123 0.0347 ( 5619 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2630 -19.2630 -5.8669 -5.8669 0.1000 0.1021 0.1034 0.1047 0.2877 0.2877 0.5097 0.5111 0.5124 0.5146 5.2719 5.2758 6.8947 6.9091 8.0186 8.0197 8.1326 8.1427 11.3880 11.4157 11.4943 11.5060 11.5438 11.5528 k = 0.0142 0.0082 0.0231 ( 5609 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8703 -5.8703 0.1007 0.1020 0.1028 0.1038 0.2873 0.2873 0.5104 0.5114 0.5123 0.5137 5.2975 5.2987 6.9461 6.9507 8.0327 8.0328 8.0861 8.0893 11.3969 11.4060 11.5039 11.5065 11.5263 11.5268 k = 0.0071 0.0041 0.0116 ( 5601 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8723 -5.8723 0.1014 0.1020 0.1024 0.1029 0.2870 0.2870 0.5111 0.5117 0.5121 0.5128 5.3126 5.3128 6.9787 6.9793 8.0408 8.0411 8.0549 8.0552 11.3993 11.4005 11.5088 11.5094 11.5136 11.5153 k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8730 -5.8730 0.1021 0.1021 0.1021 0.1021 0.2869 0.2869 0.5119 0.5119 0.5119 0.5119 5.3176 5.3176 6.9897 6.9897 8.0437 8.0437 8.0437 8.0437 11.3991 11.3991 11.5107 11.5107 11.5107 11.5107 k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8730 -5.8730 0.1021 0.1021 0.1021 0.1021 0.2869 0.2869 0.5119 0.5119 0.5119 0.5119 5.3176 5.3176 6.9897 6.9897 8.0437 8.0437 8.0437 8.0437 11.3991 11.3991 11.5107 11.5107 11.5107 11.5107 k = 0.0114 0.0066 0.0046 ( 5601 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8723 -5.8723 0.1013 0.1022 0.1022 0.1030 0.2870 0.2870 0.5111 0.5119 0.5119 0.5128 5.3128 5.3128 6.9793 6.9793 8.0416 8.0420 8.0539 8.0539 11.4000 11.4000 11.5101 11.5101 11.5119 11.5148 k = 0.0227 0.0131 0.0093 ( 5616 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2759 -19.2759 -19.2630 -19.2630 -19.2630 -19.2630 -5.8703 -5.8703 0.1006 0.1024 0.1024 0.1038 0.2872 0.2872 0.5103 0.5118 0.5118 0.5137 5.2987 5.2987 6.9497 6.9497 8.0357 8.0365 8.0833 8.0833 11.4023 11.4023 11.5092 11.5092 11.5184 11.5242 k = 0.0341 0.0197 0.0139 ( 5628 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2630 -19.2630 -5.8671 -5.8671 0.0999 0.1028 0.1028 0.1047 0.2877 0.2877 0.5096 0.5117 0.5117 0.5147 5.2751 5.2751 6.9046 6.9046 8.0261 8.0273 8.1279 8.1279 11.4051 11.4051 11.5097 11.5097 11.5301 11.5388 k = 0.0455 0.0262 0.0186 ( 5634 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2630 -19.2629 -5.8626 -5.8626 0.0993 0.1033 0.1033 0.1057 0.2883 0.2883 0.5090 0.5115 0.5115 0.5157 5.2421 5.2421 6.8484 6.8484 8.0130 8.0146 8.1831 8.1831 11.4072 11.4072 11.5144 11.5144 11.5467 11.5583 k = 0.0568 0.0328 0.0232 ( 5637 PWs) bands (ev): -22.6890 -22.6890 -22.6890 -22.6890 -19.2758 -19.2758 -19.2630 -19.2630 -19.2629 -19.2629 -5.8567 -5.8567 0.0987 0.1039 0.1039 0.1067 0.2891 0.2891 0.5085 0.5113 0.5113 0.5168 5.1998 5.1998 6.7852 6.7852 7.9966 7.9985 8.2444 8.2444 11.4079 11.4079 11.5254 11.5254 11.5681 11.5825 k = 0.0682 0.0394 0.0278 ( 5637 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2757 -19.2757 -19.2631 -19.2631 -19.2629 -19.2628 -5.8497 -5.8497 0.0982 0.1047 0.1047 0.1077 0.2900 0.2900 0.5081 0.5111 0.5111 0.5179 5.1481 5.1481 6.7185 6.7185 7.9770 7.9792 8.3081 8.3081 11.4082 11.4082 11.5435 11.5435 11.5938 11.6110 k = 0.0795 0.0459 0.0325 ( 5655 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2757 -19.2757 -19.2631 -19.2631 -19.2628 -19.2628 -5.8414 -5.8414 0.0978 0.1057 0.1057 0.1087 0.2911 0.2911 0.5077 0.5108 0.5108 0.5191 5.0875 5.0875 6.6506 6.6506 7.9544 7.9569 8.3712 8.3712 11.4102 11.4102 11.5682 11.5682 11.6233 11.6433 k = 0.0909 0.0525 0.0371 ( 5655 PWs) bands (ev): -22.6890 -22.6890 -22.6889 -22.6889 -19.2756 -19.2756 -19.2631 -19.2631 -19.2627 -19.2627 -5.8319 -5.8319 0.0974 0.1069 0.1069 0.1097 0.2924 0.2924 0.5074 0.5105 0.5105 0.5203 5.0183 5.0183 6.5833 6.5833 7.9293 7.9320 8.4315 8.4315 11.4162 11.4162 11.5989 11.5989 11.6564 11.6791 k = 0.1023 0.0590 0.0418 ( 5666 PWs) bands (ev): -22.6890 -22.6890 -22.6888 -22.6888 -19.2756 -19.2756 -19.2631 -19.2631 -19.2627 -19.2626 -5.8213 -5.8213 0.0971 0.1082 0.1082 0.1107 0.2939 0.2939 0.5072 0.5102 0.5102 0.5215 4.9409 4.9409 6.5178 6.5178 7.9018 7.9047 8.4870 8.4870 11.4277 11.4277 11.6351 11.6351 11.6923 11.7177 k = 0.1136 0.0656 0.0464 ( 5672 PWs) bands (ev): -22.6890 -22.6890 -22.6888 -22.6888 -19.2755 -19.2755 -19.2631 -19.2631 -19.2626 -19.2625 -5.8095 -5.8095 0.0969 0.1096 0.1096 0.1117 0.2956 0.2956 0.5071 0.5099 0.5099 0.5227 4.8561 4.8561 6.4546 6.4546 7.8723 7.8754 8.5364 8.5364 11.4460 11.4460 11.6764 11.6764 11.7307 11.7586 k = 0.1250 0.0722 0.0510 ( 5660 PWs) bands (ev): -22.6889 -22.6889 -22.6887 -22.6887 -19.2754 -19.2754 -19.2631 -19.2631 -19.2625 -19.2624 -5.7966 -5.7966 0.0967 0.1113 0.1113 0.1127 0.2975 0.2975 0.5071 0.5096 0.5096 0.5240 4.7646 4.7646 6.3942 6.3942 7.8410 7.8442 8.5789 8.5789 11.4714 11.4714 11.7230 11.7230 11.7708 11.8012 k = 0.1364 0.0787 0.0557 ( 5642 PWs) bands (ev): -22.6889 -22.6889 -22.6887 -22.6887 -19.2753 -19.2753 -19.2631 -19.2631 -19.2624 -19.2623 -5.7827 -5.7827 0.0966 0.1131 0.1131 0.1137 0.2995 0.2995 0.5072 0.5093 0.5093 0.5253 4.6671 4.6671 6.3367 6.3367 7.8082 7.8115 8.6139 8.6139 11.5040 11.5040 11.7752 11.7752 11.8121 11.8448 k = 0.1477 0.0853 0.0603 ( 5642 PWs) bands (ev): -22.6889 -22.6889 -22.6886 -22.6886 -19.2752 -19.2752 -19.2632 -19.2632 -19.2623 -19.2622 -5.7678 -5.7678 0.0965 0.1147 0.1152 0.1152 0.3018 0.3018 0.5074 0.5091 0.5091 0.5265 4.5646 4.5646 6.2820 6.2820 7.7742 7.7775 8.6412 8.6412 11.5427 11.5427 11.8336 11.8336 11.8539 11.8889 k = 0.1591 0.0919 0.0649 ( 5654 PWs) bands (ev): -22.6889 -22.6889 -22.6886 -22.6886 -19.2752 -19.2752 -19.2632 -19.2632 -19.2621 -19.2621 -5.7520 -5.7520 0.0965 0.1157 0.1174 0.1174 0.3042 0.3042 0.5077 0.5088 0.5088 0.5278 4.4579 4.4579 6.2300 6.2300 7.7392 7.7426 8.6610 8.6610 11.5863 11.5863 11.8957 11.8990 11.8990 11.9327 k = 0.1705 0.0984 0.0696 ( 5648 PWs) bands (ev): -22.6889 -22.6889 -22.6885 -22.6885 -19.2751 -19.2751 -19.2632 -19.2632 -19.2620 -19.2620 -5.7352 -5.7352 0.0966 0.1166 0.1199 0.1199 0.3068 0.3068 0.5081 0.5087 0.5087 0.5291 4.3478 4.3478 6.1805 6.1805 7.7036 7.7070 8.6736 8.6736 11.6330 11.6330 11.9369 11.9724 11.9724 11.9757 k = 0.1818 0.1050 0.0742 ( 5654 PWs) bands (ev): -22.6889 -22.6889 -22.6884 -22.6884 -19.2750 -19.2750 -19.2632 -19.2632 -19.2619 -19.2619 -5.7177 -5.7177 0.0967 0.1174 0.1226 0.1226 0.3096 0.3096 0.5086 0.5086 0.5086 0.5304 4.2351 4.2351 6.1333 6.1333 7.6675 7.6709 8.6797 8.6797 11.6808 11.6808 11.9767 12.0172 12.0545 12.0545 k = 0.1932 0.1115 0.0789 ( 5648 PWs) bands (ev): -22.6889 -22.6888 -22.6883 -22.6883 -19.2748 -19.2748 -19.2632 -19.2632 -19.2618 -19.2617 -5.6995 -5.6995 0.0969 0.1183 0.1255 0.1255 0.3126 0.3126 0.5085 0.5085 0.5092 0.5317 4.1205 4.1205 6.0882 6.0882 7.6311 7.6345 8.6799 8.6799 11.7281 11.7281 12.0148 12.0566 12.1461 12.1461 k = 0.2045 0.1181 0.0835 ( 5648 PWs) bands (ev): -22.6888 -22.6888 -22.6883 -22.6883 -19.2747 -19.2747 -19.2633 -19.2633 -19.2616 -19.2616 -5.6806 -5.6806 0.0971 0.1190 0.1286 0.1286 0.3157 0.3157 0.5087 0.5087 0.5099 0.5329 4.0047 4.0047 6.0451 6.0451 7.5948 7.5981 8.6750 8.6750 11.7736 11.7736 12.0506 12.0934 12.2471 12.2471 k = 0.2159 0.1247 0.0881 ( 5636 PWs) bands (ev): -22.6888 -22.6888 -22.6882 -22.6882 -19.2746 -19.2746 -19.2633 -19.2633 -19.2615 -19.2615 -5.6611 -5.6611 0.0974 0.1197 0.1320 0.1320 0.3190 0.3190 0.5089 0.5089 0.5108 0.5342 3.8883 3.8883 6.0038 6.0038 7.5586 7.5618 8.6659 8.6659 11.8163 11.8163 12.0836 12.1271 12.3573 12.3573 k = 0.2273 0.1312 0.0928 ( 5648 PWs) bands (ev): -22.6888 -22.6888 -22.6881 -22.6881 -19.2745 -19.2745 -19.2633 -19.2633 -19.2614 -19.2613 -5.6411 -5.6411 0.0978 0.1204 0.1356 0.1356 0.3225 0.3225 0.5094 0.5094 0.5116 0.5354 3.7718 3.7718 5.9642 5.9642 7.5227 7.5259 8.6531 8.6531 11.8558 11.8558 12.1136 12.1575 12.4759 12.4759 k = 0.2386 0.1378 0.0974 ( 5630 PWs) bands (ev): -22.6888 -22.6888 -22.6881 -22.6881 -19.2744 -19.2744 -19.2633 -19.2633 -19.2612 -19.2612 -5.6207 -5.6207 0.0982 0.1209 0.1395 0.1395 0.3261 0.3261 0.5100 0.5100 0.5126 0.5365 3.6557 3.6557 5.9262 5.9262 7.4873 7.4904 8.6375 8.6375 11.8917 11.8917 12.1402 12.1841 12.6021 12.6021 k = 0.2500 0.1443 0.1021 ( 5630 PWs) bands (ev): -22.6888 -22.6887 -22.6880 -22.6880 -19.2743 -19.2743 -19.2633 -19.2633 -19.2611 -19.2610 -5.6000 -5.6000 0.0986 0.1214 0.1436 0.1436 0.3299 0.3299 0.5109 0.5109 0.5137 0.5377 3.5404 3.5404 5.8898 5.8898 7.4526 7.4556 8.6196 8.6196 11.9239 11.9239 12.1634 12.2069 12.7351 12.7351 k = 0.2614 0.1509 0.1067 ( 5627 PWs) bands (ev): -22.6887 -22.6887 -22.6879 -22.6879 -19.2742 -19.2742 -19.2633 -19.2633 -19.2609 -19.2609 -5.5791 -5.5791 0.0991 0.1219 0.1479 0.1479 0.3337 0.3337 0.5122 0.5122 0.5148 0.5388 3.4265 3.4265 5.8549 5.8549 7.4186 7.4215 8.6001 8.6001 11.9524 11.9524 12.1830 12.2258 12.8739 12.8739 k = 0.2727 0.1575 0.1113 ( 5612 PWs) bands (ev): -22.6887 -22.6887 -22.6878 -22.6878 -19.2741 -19.2741 -19.2634 -19.2634 -19.2608 -19.2607 -5.5580 -5.5580 0.0996 0.1222 0.1524 0.1524 0.3377 0.3377 0.5137 0.5137 0.5161 0.5398 3.3143 3.3143 5.8214 5.8214 7.3855 7.3883 8.5794 8.5794 11.9773 11.9773 12.1990 12.2409 13.0176 13.0176 k = 0.2841 0.1640 0.1160 ( 5615 PWs) bands (ev): -22.6887 -22.6887 -22.6878 -22.6878 -19.2740 -19.2740 -19.2634 -19.2634 -19.2606 -19.2606 -5.5370 -5.5370 0.1002 0.1225 0.1571 0.1571 0.3417 0.3417 0.5157 0.5157 0.5174 0.5408 3.2041 3.2041 5.7895 5.7895 7.3535 7.3562 8.5581 8.5581 11.9986 11.9986 12.2117 12.2522 13.1651 13.1651 k = 0.2955 0.1706 0.1206 ( 5612 PWs) bands (ev): -22.6887 -22.6886 -22.6877 -22.6877 -19.2739 -19.2739 -19.2634 -19.2634 -19.2605 -19.2605 -5.5161 -5.5161 0.1008 0.1227 0.1620 0.1620 0.3458 0.3458 0.5181 0.5181 0.5187 0.5418 3.0963 3.0963 5.7590 5.7590 7.3226 7.3251 8.5363 8.5363 12.0165 12.0165 12.2212 12.2602 13.3153 13.3153 k = 0.3068 0.1771 0.1253 ( 5615 PWs) bands (ev): -22.6886 -22.6886 -22.6876 -22.6876 -19.2738 -19.2738 -19.2634 -19.2634 -19.2604 -19.2603 -5.4954 -5.4954 0.1014 0.1228 0.1670 0.1670 0.3498 0.3498 0.5201 0.5210 0.5210 0.5426 2.9912 2.9912 5.7300 5.7300 7.2929 7.2953 8.5146 8.5146 12.0313 12.0313 12.2278 12.2650 13.4669 13.4669 k = 0.3182 0.1837 0.1299 ( 5600 PWs) bands (ev): -22.6886 -22.6886 -22.6876 -22.6876 -19.2737 -19.2737 -19.2634 -19.2634 -19.2602 -19.2602 -5.4750 -5.4750 0.1021 0.1229 0.1721 0.1721 0.3538 0.3538 0.5216 0.5245 0.5245 0.5434 2.8892 2.8892 5.7025 5.7025 7.2645 7.2668 8.4931 8.4931 12.0432 12.0432 12.2317 12.2670 13.6178 13.6178 k = 0.3295 0.1903 0.1345 ( 5594 PWs) bands (ev): -22.6886 -22.6886 -22.6875 -22.6875 -19.2736 -19.2736 -19.2634 -19.2634 -19.2601 -19.2601 -5.4551 -5.4551 0.1028 0.1228 0.1773 0.1773 0.3577 0.3577 0.5230 0.5287 0.5287 0.5441 2.7905 2.7905 5.6765 5.6765 7.2375 7.2396 8.4721 8.4721 12.0524 12.0524 12.2334 12.2666 13.7652 13.7652 k = 0.3409 0.1968 0.1392 ( 5594 PWs) bands (ev): -22.6886 -22.6886 -22.6874 -22.6874 -19.2735 -19.2735 -19.2635 -19.2635 -19.2600 -19.2600 -5.4358 -5.4358 0.1035 0.1227 0.1825 0.1825 0.3614 0.3614 0.5246 0.5335 0.5335 0.5448 2.6955 2.6955 5.6520 5.6520 7.2119 7.2139 8.4518 8.4518 12.0592 12.0592 12.2331 12.2642 13.9040 13.9040 k = 0.3523 0.2034 0.1438 ( 5600 PWs) bands (ev): -22.6886 -22.6886 -22.6874 -22.6874 -19.2734 -19.2734 -19.2635 -19.2635 -19.2599 -19.2598 -5.4172 -5.4172 0.1043 0.1225 0.1876 0.1876 0.3650 0.3650 0.5261 0.5390 0.5390 0.5453 2.6045 2.6045 5.6290 5.6290 7.1878 7.1897 8.4323 8.4323 12.0640 12.0640 12.2313 12.2601 14.0267 14.0267 k = 0.3636 0.2099 0.1485 ( 5612 PWs) bands (ev): -22.6886 -22.6885 -22.6873 -22.6873 -19.2733 -19.2733 -19.2635 -19.2635 -19.2598 -19.2597 -5.3993 -5.3993 0.1051 0.1223 0.1926 0.1926 0.3684 0.3684 0.5276 0.5453 0.5453 0.5457 2.5178 2.5178 5.6077 5.6077 7.1654 7.1671 8.4139 8.4139 12.0671 12.0671 12.2283 12.2548 14.1228 14.1228 k = 0.3750 0.2165 0.1531 ( 5606 PWs) bands (ev): -22.6885 -22.6885 -22.6873 -22.6873 -19.2732 -19.2732 -19.2635 -19.2635 -19.2597 -19.2596 -5.3824 -5.3824 0.1059 0.1220 0.1975 0.1975 0.3715 0.3715 0.5291 0.5461 0.5522 0.5522 2.4358 2.4358 5.5879 5.5879 7.1445 7.1461 8.3966 8.3966 12.0687 12.0687 12.2243 12.2486 14.1853 14.1853 k = 0.3864 0.2231 0.1577 ( 5603 PWs) bands (ev): -22.6885 -22.6885 -22.6872 -22.6872 -19.2732 -19.2732 -19.2635 -19.2635 -19.2596 -19.2595 -5.3665 -5.3665 0.1067 0.1216 0.2022 0.2022 0.3743 0.3743 0.5306 0.5464 0.5597 0.5597 2.3588 2.3588 5.5698 5.5698 7.1253 7.1268 8.3805 8.3805 12.0692 12.0692 12.2197 12.2417 14.2171 14.2171 k = 0.3977 0.2296 0.1624 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6872 -22.6872 -19.2731 -19.2731 -19.2635 -19.2635 -19.2595 -19.2594 -5.3518 -5.3518 0.1075 0.1211 0.2066 0.2066 0.3768 0.3768 0.5321 0.5465 0.5677 0.5677 2.2872 2.2872 5.5533 5.5533 7.1079 7.1092 8.3658 8.3658 12.0688 12.0688 12.2149 12.2346 14.2284 14.2284 k = 0.4091 0.2362 0.1670 ( 5597 PWs) bands (ev): -22.6885 -22.6885 -22.6871 -22.6871 -19.2730 -19.2730 -19.2635 -19.2635 -19.2594 -19.2594 -5.3383 -5.3383 0.1083 0.1206 0.2107 0.2107 0.3790 0.3790 0.5336 0.5466 0.5760 0.5760 2.2214 2.2214 5.5385 5.5385 7.0921 7.0933 8.3524 8.3524 12.0678 12.0678 12.2100 12.2274 14.2281 14.2281 k = 0.4205 0.2427 0.1716 ( 5606 PWs) bands (ev): -22.6885 -22.6885 -22.6871 -22.6871 -19.2730 -19.2730 -19.2635 -19.2635 -19.2593 -19.2593 -5.3262 -5.3262 0.1092 0.1201 0.2144 0.2144 0.3809 0.3809 0.5350 0.5465 0.5844 0.5844 2.1618 2.1618 5.5254 5.5254 7.0782 7.0792 8.3405 8.3405 12.0663 12.0663 12.2052 12.2204 14.2222 14.2222 k = 0.4318 0.2493 0.1763 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6870 -22.6870 -19.2729 -19.2729 -19.2635 -19.2635 -19.2593 -19.2592 -5.3154 -5.3154 0.1101 0.1195 0.2177 0.2177 0.3825 0.3825 0.5364 0.5463 0.5927 0.5927 2.1089 2.1089 5.5140 5.5140 7.0661 7.0670 8.3301 8.3301 12.0647 12.0647 12.2009 12.2138 14.2138 14.2138 k = 0.4432 0.2559 0.1809 ( 5618 PWs) bands (ev): -22.6885 -22.6885 -22.6870 -22.6870 -19.2729 -19.2729 -19.2635 -19.2635 -19.2592 -19.2592 -5.3062 -5.3062 0.1109 0.1188 0.2205 0.2205 0.3838 0.3838 0.5377 0.5461 0.6004 0.6004 2.0630 2.0630 5.5043 5.5043 7.0558 7.0565 8.3212 8.3212 12.0630 12.0630 12.1971 12.2078 14.2050 14.2050 k = 0.4545 0.2624 0.1856 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6870 -22.6870 -19.2729 -19.2729 -19.2635 -19.2635 -19.2591 -19.2591 -5.2986 -5.2986 0.1118 0.1182 0.2229 0.2229 0.3849 0.3849 0.5389 0.5457 0.6074 0.6074 2.0248 2.0248 5.4963 5.4963 7.0474 7.0480 8.3139 8.3139 12.0614 12.0614 12.1939 12.2025 14.1968 14.1968 k = 0.4659 0.2690 0.1902 ( 5606 PWs) bands (ev): -22.6885 -22.6885 -22.6870 -22.6870 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2926 -5.2926 0.1126 0.1174 0.2248 0.2248 0.3857 0.3857 0.5401 0.5452 0.6133 0.6133 1.9945 1.9945 5.4901 5.4901 7.0408 7.0413 8.3082 8.3082 12.0601 12.0601 12.1916 12.1980 14.1899 14.1899 k = 0.4773 0.2756 0.1948 ( 5606 PWs) bands (ev): -22.6885 -22.6885 -22.6870 -22.6870 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2883 -5.2883 0.1135 0.1167 0.2261 0.2261 0.3862 0.3862 0.5412 0.5446 0.6177 0.6177 1.9725 1.9725 5.4857 5.4857 7.0362 7.0364 8.3041 8.3041 12.0591 12.0591 12.1902 12.1945 14.1847 14.1847 k = 0.4886 0.2821 0.1995 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6870 -22.6870 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2857 -5.2857 0.1143 0.1159 0.2270 0.2270 0.3866 0.3866 0.5422 0.5439 0.6204 0.6204 1.9593 1.9593 5.4831 5.4831 7.0334 7.0335 8.3017 8.3017 12.0584 12.0584 12.1898 12.1919 14.1815 14.1815 k = 0.5000 0.2887 0.2041 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6869 -22.6869 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2848 -5.2848 0.1151 0.1151 0.2272 0.2272 0.3867 0.3867 0.5431 0.5431 0.6214 0.6214 1.9548 1.9548 5.4822 5.4822 7.0325 7.0325 8.3008 8.3008 12.0582 12.0582 12.1903 12.1903 14.1805 14.1805 k = 0.5000 0.2887 0.2041 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6869 -22.6869 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2848 -5.2848 0.1151 0.1151 0.2272 0.2272 0.3867 0.3867 0.5431 0.5431 0.6214 0.6214 1.9548 1.9548 5.4822 5.4822 7.0325 7.0325 8.3008 8.3008 12.0582 12.0582 12.1903 12.1903 14.1805 14.1805 k = 0.5040 0.2770 0.2107 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2845 -5.2844 0.1152 0.1152 0.2249 0.2296 0.3866 0.3869 0.5430 0.5430 0.6199 0.6230 1.9457 1.9654 5.4437 5.5118 7.0211 7.0219 8.2860 8.3443 12.0509 12.0620 12.1899 12.1903 14.1730 14.2066 k = 0.5081 0.2654 0.2173 ( 5604 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2727 -19.2635 -19.2635 -19.2591 -19.2591 -5.2834 -5.2833 0.1154 0.1154 0.2226 0.2319 0.3866 0.3873 0.5430 0.5430 0.6185 0.6246 1.9380 1.9776 5.3964 5.5325 6.9872 6.9927 8.3004 8.4127 12.0378 12.0610 12.1903 12.1931 14.1834 14.2509 k = 0.5121 0.2538 0.2239 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2727 -19.2635 -19.2635 -19.2591 -19.2591 -5.2815 -5.2814 0.1156 0.1157 0.2204 0.2342 0.3867 0.3877 0.5428 0.5429 0.6171 0.6263 1.9318 1.9914 5.3408 5.5444 6.9335 6.9498 8.3413 8.5008 12.0155 12.0505 12.1975 12.2038 14.2093 14.3115 k = 0.5161 0.2421 0.2305 ( 5598 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2726 -19.2635 -19.2634 -19.2591 -19.2591 -5.2790 -5.2788 0.1160 0.1162 0.2181 0.2365 0.3871 0.3883 0.5426 0.5427 0.6159 0.6281 1.9268 2.0069 5.2771 5.5476 6.8647 6.8978 8.4039 8.6034 11.9837 12.0271 12.2165 12.2251 14.2472 14.3858 k = 0.5202 0.2305 0.2370 ( 5602 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2726 -19.2635 -19.2634 -19.2591 -19.2591 -5.2757 -5.2755 0.1165 0.1167 0.2159 0.2388 0.3876 0.3889 0.5423 0.5426 0.6148 0.6300 1.9231 2.0240 5.2059 5.5422 6.7858 6.8404 8.4827 8.7158 11.9447 11.9926 12.2477 12.2571 14.2924 14.4701 k = 0.5242 0.2188 0.2436 ( 5602 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2725 -19.2635 -19.2633 -19.2591 -19.2591 -5.2718 -5.2715 0.1171 0.1175 0.2138 0.2411 0.3883 0.3896 0.5419 0.5424 0.6137 0.6318 1.9205 2.0427 5.1280 5.5285 6.7011 6.7801 8.5732 8.8345 11.9019 11.9510 12.2894 12.2987 14.3391 14.5601 k = 0.5282 0.2072 0.2502 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2725 -19.2634 -19.2633 -19.2592 -19.2592 -5.2672 -5.2669 0.1178 0.1184 0.2116 0.2434 0.3892 0.3903 0.5415 0.5423 0.6128 0.6338 1.9189 2.0631 5.0440 5.5067 6.6141 6.7187 8.6714 8.9563 11.8587 11.9057 12.3404 12.3492 14.3811 14.6502 k = 0.5323 0.1956 0.2568 ( 5597 PWs) bands (ev): -22.6883 -22.6883 -22.6870 -22.6869 -19.2729 -19.2724 -19.2634 -19.2632 -19.2592 -19.2592 -5.2619 -5.2616 0.1185 0.1194 0.2096 0.2456 0.3903 0.3911 0.5411 0.5421 0.6120 0.6358 1.9182 2.0852 4.9549 5.4774 6.5273 6.6572 8.7740 9.0785 11.8181 11.8598 12.3997 12.4077 14.4119 14.7327 k = 0.5363 0.1839 0.2634 ( 5593 PWs) bands (ev): -22.6883 -22.6883 -22.6870 -22.6869 -19.2729 -19.2723 -19.2634 -19.2631 -19.2592 -19.2592 -5.2561 -5.2557 0.1193 0.1206 0.2075 0.2477 0.3917 0.3918 0.5405 0.5420 0.6114 0.6378 1.9183 2.1088 4.8615 5.4409 6.4424 6.5965 8.8784 9.1986 11.7830 11.8158 12.4666 12.4737 14.4262 14.7971 k = 0.5403 0.1723 0.2700 ( 5596 PWs) bands (ev): -22.6883 -22.6883 -22.6871 -22.6869 -19.2729 -19.2723 -19.2633 -19.2631 -19.2592 -19.2592 -5.2497 -5.2493 0.1201 0.1219 0.2055 0.2499 0.3926 0.3932 0.5400 0.5419 0.6108 0.6398 1.9189 2.1341 4.7647 5.3978 6.3608 6.5368 8.9821 9.3140 11.7561 11.7756 12.5407 12.5466 14.4204 14.8305 k = 0.5444 0.1606 0.2766 ( 5600 PWs) bands (ev): -22.6883 -22.6883 -22.6871 -22.6868 -19.2729 -19.2722 -19.2632 -19.2630 -19.2593 -19.2593 -5.2428 -5.2424 0.1210 0.1233 0.2036 0.2520 0.3934 0.3950 0.5393 0.5419 0.6104 0.6419 1.9200 2.1609 4.6654 5.3491 6.2831 6.4784 9.0829 9.4223 11.7402 11.7413 12.6213 12.6259 14.3941 14.8223 k = 0.5484 0.1490 0.2831 ( 5594 PWs) bands (ev): -22.6882 -22.6882 -22.6871 -22.6868 -19.2729 -19.2721 -19.2632 -19.2629 -19.2593 -19.2593 -5.2355 -5.2350 0.1219 0.1249 0.2018 0.2540 0.3941 0.3970 0.5387 0.5419 0.6101 0.6441 1.9215 2.1891 4.5643 5.2955 6.2098 6.4213 9.1788 9.5209 11.7143 11.7378 12.7080 12.7111 14.3492 14.7710 k = 0.5524 0.1374 0.2897 ( 5602 PWs) bands (ev): -22.6882 -22.6882 -22.6871 -22.6868 -19.2729 -19.2721 -19.2631 -19.2628 -19.2594 -19.2594 -5.2277 -5.2272 0.1228 0.1267 0.2000 0.2559 0.3948 0.3992 0.5380 0.5420 0.6100 0.6463 1.9230 2.2187 4.4623 5.2383 6.1409 6.3658 9.2679 9.6076 11.6961 11.7514 12.8003 12.8015 14.2894 14.6852 k = 0.5565 0.1257 0.2963 ( 5600 PWs) bands (ev): -22.6882 -22.6881 -22.6871 -22.6868 -19.2728 -19.2720 -19.2630 -19.2627 -19.2594 -19.2594 -5.2196 -5.2190 0.1238 0.1286 0.1982 0.2578 0.3955 0.4017 0.5373 0.5422 0.6100 0.6485 1.9245 2.2495 4.3602 5.1785 6.0762 6.3117 9.3486 9.6805 11.6874 11.7827 12.8965 12.8978 14.2188 14.5759 k = 0.5605 0.1141 0.3029 ( 5605 PWs) bands (ev): -22.6881 -22.6881 -22.6871 -22.6868 -19.2728 -19.2719 -19.2630 -19.2626 -19.2594 -19.2594 -5.2112 -5.2106 0.1247 0.1306 0.1965 0.2597 0.3961 0.4043 0.5366 0.5424 0.6102 0.6507 1.9258 2.2815 4.2586 5.1175 6.0156 6.2592 9.4193 9.7384 11.6887 11.8328 12.9953 12.9996 14.1418 14.4526 k = 0.5645 0.1024 0.3095 ( 5609 PWs) bands (ev): -22.6881 -22.6881 -22.6871 -22.6868 -19.2728 -19.2719 -19.2629 -19.2625 -19.2595 -19.2595 -5.2026 -5.2019 0.1256 0.1327 0.1949 0.2614 0.3967 0.4071 0.5359 0.5427 0.6106 0.6530 1.9268 2.3143 4.1583 5.0564 5.9586 6.2083 9.4792 9.7812 11.6996 11.9015 13.0967 13.1050 14.0626 14.3220 k = 0.5685 0.0908 0.3161 ( 5606 PWs) bands (ev): -22.6881 -22.6880 -22.6871 -22.6868 -19.2728 -19.2718 -19.2628 -19.2624 -19.2595 -19.2595 -5.1938 -5.1931 0.1265 0.1349 0.1933 0.2631 0.3972 0.4100 0.5351 0.5431 0.6111 0.6554 1.9272 2.3479 4.0601 4.9962 5.9049 6.1590 9.5278 9.8097 11.7188 11.9876 13.1989 13.2129 13.9856 14.1898 k = 0.5726 0.0792 0.3226 ( 5606 PWs) bands (ev): -22.6881 -22.6880 -22.6871 -22.6868 -19.2728 -19.2718 -19.2627 -19.2623 -19.2596 -19.2596 -5.1850 -5.1842 0.1274 0.1373 0.1918 0.2647 0.3976 0.4131 0.5344 0.5435 0.6118 0.6577 1.9269 2.3818 3.9646 4.9381 5.8543 6.1114 9.5652 9.8252 11.7442 12.0889 13.2986 13.3211 13.9160 14.0616 k = 0.5766 0.0675 0.3292 ( 5604 PWs) bands (ev): -22.6880 -22.6880 -22.6871 -22.6868 -19.2728 -19.2717 -19.2626 -19.2622 -19.2596 -19.2596 -5.1761 -5.1752 0.1282 0.1397 0.1904 0.2662 0.3979 0.4163 0.5337 0.5440 0.6127 0.6601 1.9259 2.4157 3.8726 4.8828 5.8065 6.0656 9.5920 9.8299 11.7723 12.2019 13.3883 13.4255 13.8611 13.9473 k = 0.5806 0.0559 0.3358 ( 5604 PWs) bands (ev): -22.6880 -22.6879 -22.6871 -22.6868 -19.2727 -19.2717 -19.2625 -19.2621 -19.2597 -19.2597 -5.1673 -5.1664 0.1289 0.1423 0.1890 0.2677 0.3982 0.4195 0.5329 0.5445 0.6138 0.6625 1.9241 2.4492 3.7849 4.8312 5.7614 6.0216 9.6094 9.8257 11.7993 12.3224 13.4497 13.5163 13.8338 13.8678 k = 0.5847 0.0442 0.3424 ( 5598 PWs) bands (ev): -22.6880 -22.6879 -22.6870 -22.6868 -19.2727 -19.2716 -19.2624 -19.2620 -19.2597 -19.2597 -5.1586 -5.1577 0.1296 0.1449 0.1876 0.2691 0.3984 0.4227 0.5321 0.5450 0.6151 0.6648 1.9213 2.4816 3.7026 4.7838 5.7187 5.9795 9.6184 9.8147 11.8203 12.4436 13.4536 13.5762 13.8546 13.8564 k = 0.5887 0.0326 0.3490 ( 5600 PWs) bands (ev): -22.6880 -22.6879 -22.6870 -22.6868 -19.2727 -19.2716 -19.2623 -19.2619 -19.2598 -19.2598 -5.1502 -5.1492 0.1303 0.1476 0.1863 0.2703 0.3985 0.4259 0.5313 0.5456 0.6166 0.6671 1.9177 2.5120 3.6268 4.7413 5.6785 5.9395 9.6207 9.7986 11.8311 12.5547 13.4091 13.6027 13.9122 13.9280 k = 0.5927 0.0210 0.3556 ( 5598 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2716 -19.2622 -19.2618 -19.2598 -19.2598 -5.1421 -5.1411 0.1308 0.1503 0.1851 0.2715 0.3985 0.4291 0.5304 0.5462 0.6182 0.6694 1.9133 2.5395 3.5587 4.7038 5.6407 5.9016 9.6174 9.7789 11.8279 12.6367 13.3680 13.6200 13.9995 14.0316 k = 0.5968 0.0093 0.3622 ( 5594 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2715 -19.2621 -19.2617 -19.2598 -19.2598 -5.1344 -5.1334 0.1313 0.1530 0.1838 0.2725 0.3985 0.4321 0.5295 0.5467 0.6201 0.6716 1.9082 2.5628 3.4998 4.6718 5.6054 5.8659 9.6098 9.7569 11.8086 12.6642 13.3743 13.6447 14.0964 14.1475 k = 0.6008-0.0023 0.3687 ( 5598 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2715 -19.2620 -19.2616 -19.2599 -19.2599 -5.1272 -5.1261 0.1317 0.1558 0.1826 0.2735 0.3984 0.4349 0.5286 0.5473 0.6220 0.6736 1.9026 2.5807 3.4517 4.6453 5.5726 5.8325 9.5992 9.7336 11.7730 12.6281 13.4428 13.6815 14.1931 14.2686 k = 0.6048-0.0140 0.3753 ( 5600 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2715 -19.2619 -19.2615 -19.2599 -19.2599 -5.1205 -5.1194 0.1321 0.1585 0.1815 0.2743 0.3982 0.4376 0.5275 0.5478 0.6239 0.6754 1.8968 2.5917 3.4160 4.6244 5.5423 5.8015 9.5864 9.7099 11.7221 12.5467 13.5564 13.7291 14.2838 14.3913 k = 0.6089-0.0256 0.3819 ( 5607 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2619 -19.2614 -19.2599 -19.2599 -5.1145 -5.1134 0.1323 0.1612 0.1803 0.2749 0.3980 0.4400 0.5264 0.5482 0.6259 0.6770 1.8911 2.5951 3.3937 4.6091 5.5148 5.7731 9.5724 9.6863 11.6583 12.4412 13.6924 13.7833 14.3646 14.5136 k = 0.6129-0.0372 0.3885 ( 5601 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2618 -19.2614 -19.2599 -19.2599 -5.1092 -5.1081 0.1325 0.1638 0.1792 0.2754 0.3977 0.4421 0.5252 0.5485 0.6277 0.6782 1.8859 2.5908 3.3851 4.5991 5.4900 5.7472 9.5577 9.6634 11.5841 12.3242 13.8352 13.8389 14.4331 14.6334 k = 0.6169-0.0489 0.3951 ( 5595 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2617 -19.2613 -19.2600 -19.2599 -5.1047 -5.1036 0.1326 0.1664 0.1782 0.2757 0.3973 0.4440 0.5239 0.5488 0.6294 0.6791 1.8815 2.5794 3.3896 4.5943 5.4682 5.7241 9.5430 9.6416 11.5020 12.2019 13.8910 13.9726 14.4911 14.7476 k = 0.6210-0.0605 0.4017 ( 5592 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2617 -19.2613 -19.2600 -19.2599 -5.1011 -5.0999 0.1326 0.1687 0.1771 0.2758 0.3969 0.4455 0.5225 0.5489 0.6308 0.6795 1.8785 2.5627 3.4059 4.5943 5.4495 5.7038 9.5287 9.6212 11.4142 12.0777 13.9354 14.0919 14.5462 14.8512 k = 0.6250-0.0722 0.4082 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0984 -5.0973 0.1325 0.1708 0.1763 0.2757 0.3965 0.4466 0.5210 0.5490 0.6318 0.6793 1.8772 2.5425 3.4321 4.5987 5.4341 5.6864 9.5151 9.6025 11.3226 11.9536 13.9695 14.1794 14.6095 14.9378 k = 0.6250-0.0722 0.4082 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0984 -5.0973 0.1325 0.1708 0.1763 0.2757 0.3965 0.4466 0.5210 0.5490 0.6318 0.6793 1.8772 2.5425 3.4321 4.5987 5.4341 5.6864 9.5151 9.6025 11.3226 11.9536 13.9695 14.1794 14.6095 14.9378 k = 0.6181-0.0682 0.4196 ( 5590 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0983 -5.0971 0.1326 0.1708 0.1763 0.2757 0.3964 0.4469 0.5209 0.5490 0.6319 0.6794 1.8771 2.5432 3.4319 4.5997 5.4277 5.6832 9.5162 9.6206 11.3234 11.9544 13.9578 14.1569 14.5915 14.9416 k = 0.6111-0.0642 0.4309 ( 5599 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0979 -5.0968 0.1329 0.1706 0.1763 0.2758 0.3963 0.4476 0.5206 0.5489 0.6320 0.6796 1.8770 2.5454 3.4314 4.6028 5.4089 5.6734 9.5252 9.6686 11.3257 11.9570 13.9229 14.0961 14.5424 14.9051 k = 0.6042-0.0601 0.4423 ( 5601 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0973 -5.0962 0.1333 0.1704 0.1763 0.2759 0.3962 0.4489 0.5202 0.5489 0.6323 0.6799 1.8767 2.5489 3.4304 4.6078 5.3791 5.6569 9.5485 9.7389 11.3298 11.9612 13.8655 14.0101 14.4697 14.8005 k = 0.5972-0.0561 0.4536 ( 5610 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2601 -19.2599 -5.0965 -5.0954 0.1338 0.1700 0.1762 0.2761 0.3960 0.4505 0.5195 0.5488 0.6327 0.6804 1.8764 2.5538 3.4288 4.6148 5.3404 5.6335 9.5879 9.8277 11.3355 11.9671 13.7871 13.9107 14.3788 14.6735 k = 0.5903-0.0521 0.4649 ( 5604 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2715 -19.2616 -19.2612 -19.2601 -19.2599 -5.0955 -5.0943 0.1345 0.1695 0.1762 0.2764 0.3957 0.4527 0.5187 0.5487 0.6331 0.6810 1.8759 2.5600 3.4266 4.6237 5.2948 5.6035 9.6431 9.9327 11.3433 11.9745 13.6903 13.8047 14.2748 14.5421 k = 0.5833-0.0481 0.4763 ( 5609 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2714 -19.2615 -19.2612 -19.2601 -19.2599 -5.0943 -5.0931 0.1353 0.1689 0.1762 0.2767 0.3954 0.4551 0.5177 0.5485 0.6337 0.6817 1.8752 2.5675 3.4236 4.6343 5.2446 5.5675 9.7127 10.0523 11.3533 11.9833 13.5798 13.6941 14.1627 14.4099 k = 0.5764-0.0441 0.4876 ( 5601 PWs) bands (ev): -22.6879 -22.6876 -22.6869 -22.6868 -19.2727 -19.2714 -19.2615 -19.2611 -19.2602 -19.2599 -5.0930 -5.0918 0.1363 0.1682 0.1762 0.2771 0.3951 0.4580 0.5166 0.5484 0.6343 0.6825 1.8744 2.5762 3.4197 4.6466 5.1919 5.5264 9.7948 10.1849 11.3661 11.9934 13.4607 13.5789 14.0465 14.2779 k = 0.5694-0.0401 0.4990 ( 5597 PWs) bands (ev): -22.6879 -22.6875 -22.6869 -22.6868 -19.2727 -19.2714 -19.2615 -19.2611 -19.2602 -19.2600 -5.0915 -5.0903 0.1374 0.1675 0.1762 0.2775 0.3948 0.4611 0.5153 0.5483 0.6350 0.6834 1.8734 2.5859 3.4146 4.6602 5.1388 5.4813 9.8867 10.3291 11.3822 12.0046 13.3367 13.4592 13.9297 14.1465 k = 0.5625-0.0361 0.5103 ( 5590 PWs) bands (ev): -22.6879 -22.6875 -22.6869 -22.6868 -19.2726 -19.2713 -19.2614 -19.2610 -19.2603 -19.2600 -5.0900 -5.0887 0.1386 0.1666 0.1762 0.2780 0.3946 0.4644 0.5138 0.5481 0.6358 0.6844 1.8723 2.5965 3.4083 4.6749 5.0871 5.4333 9.9858 10.4835 11.4027 12.0166 13.2103 13.3355 13.8148 14.0162 k = 0.5556-0.0321 0.5217 ( 5590 PWs) bands (ev): -22.6879 -22.6875 -22.6869 -22.6868 -19.2726 -19.2713 -19.2614 -19.2610 -19.2603 -19.2600 -5.0884 -5.0871 0.1399 0.1656 0.1761 0.2785 0.3943 0.4679 0.5122 0.5480 0.6366 0.6854 1.8709 2.6079 3.4006 4.6901 5.0387 5.3838 10.0887 10.6469 11.4288 12.0290 13.0829 13.2088 13.7036 13.8881 k = 0.5486-0.0281 0.5330 ( 5604 PWs) bands (ev): -22.6879 -22.6874 -22.6869 -22.6868 -19.2726 -19.2713 -19.2614 -19.2610 -19.2604 -19.2601 -5.0868 -5.0855 0.1412 0.1646 0.1761 0.2790 0.3940 0.4716 0.5105 0.5478 0.6373 0.6865 1.8694 2.6197 3.3917 4.7050 4.9957 5.3338 10.1914 10.8179 11.4624 12.0414 12.9556 13.0803 13.5979 13.7632 k = 0.5417-0.0241 0.5443 ( 5604 PWs) bands (ev): -22.6879 -22.6874 -22.6869 -22.6868 -19.2726 -19.2712 -19.2613 -19.2609 -19.2605 -19.2601 -5.0852 -5.0839 0.1426 0.1635 0.1761 0.2795 0.3938 0.4752 0.5087 0.5477 0.6381 0.6876 1.8678 2.6316 3.3816 4.7183 4.9602 5.2848 10.2897 10.9951 11.5057 12.0531 12.8290 12.9508 13.4992 13.6431 k = 0.5347-0.0200 0.5557 ( 5602 PWs) bands (ev): -22.6879 -22.6874 -22.6870 -22.6868 -19.2726 -19.2712 -19.2613 -19.2609 -19.2605 -19.2601 -5.0837 -5.0824 0.1439 0.1624 0.1761 0.2800 0.3936 0.4789 0.5067 0.5475 0.6389 0.6886 1.8661 2.6432 3.3708 4.7285 4.9343 5.2377 10.3789 11.1768 11.5608 12.0633 12.7039 12.8212 13.4091 13.5299 k = 0.5278-0.0160 0.5670 ( 5600 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6868 -19.2726 -19.2712 -19.2612 -19.2608 -19.2606 -19.2602 -5.0824 -5.0811 0.1453 0.1613 0.1761 0.2804 0.3934 0.4825 0.5046 0.5474 0.6396 0.6895 1.8644 2.6541 3.3598 4.7337 4.9197 5.1941 10.4548 11.3605 11.6296 12.0711 12.5812 12.6923 13.3293 13.4260 k = 0.5208-0.0120 0.5784 ( 5600 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2712 -19.2612 -19.2608 -19.2606 -19.2602 -5.0813 -5.0799 0.1465 0.1603 0.1761 0.2808 0.3933 0.4860 0.5024 0.5473 0.6402 0.6904 1.8628 2.6636 3.3494 4.7340 4.9162 5.1554 10.5142 11.5417 11.7125 12.0757 12.4631 12.5645 13.2620 13.3348 k = 0.5139-0.0080 0.5897 ( 5598 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2602 -5.0804 -5.0790 0.1476 0.1594 0.1761 0.2811 0.3932 0.4892 0.5001 0.5473 0.6406 0.6910 1.8614 2.6711 3.3405 4.7313 4.9202 5.1238 10.5556 11.7087 11.8085 12.0788 12.3537 12.4383 13.2098 13.2607 k = 0.5069-0.0040 0.6010 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0798 -5.0784 0.1483 0.1588 0.1760 0.2813 0.3932 0.4922 0.4978 0.5472 0.6410 0.6915 1.8605 2.6760 3.3344 4.7282 4.9264 5.1024 10.5792 11.8313 11.9087 12.0968 12.2650 12.3150 13.1760 13.2098 k = 0.5000 0.0000 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0796 -5.0782 0.1486 0.1586 0.1760 0.2813 0.3932 0.4942 0.4960 0.5472 0.6411 0.6916 1.8601 2.6777 3.3321 4.7269 4.9292 5.0948 10.5867 11.8774 11.9492 12.1591 12.2132 12.2312 13.1640 13.1905 k = 0.5000 0.0000 0.6124 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0796 -5.0782 0.1486 0.1586 0.1760 0.2813 0.3932 0.4942 0.4960 0.5472 0.6411 0.6916 1.8601 2.6777 3.3321 4.7269 4.9292 5.0948 10.5867 11.8774 11.9492 12.1591 12.2132 12.2312 13.1640 13.1905 k = 0.5000 0.0080 0.6010 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2611 -19.2608 -19.2606 -19.2603 -5.0800 -5.0787 0.1485 0.1584 0.1761 0.2813 0.3932 0.4912 0.4988 0.5472 0.6409 0.6915 1.8607 2.6782 3.3317 4.7313 4.9200 5.1077 10.5824 11.8763 11.9135 12.1653 12.2125 12.2564 13.1727 13.2017 k = 0.5000 0.0160 0.5897 ( 5596 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6869 -19.2726 -19.2711 -19.2612 -19.2608 -19.2607 -19.2602 -5.0813 -5.0799 0.1483 0.1581 0.1764 0.2811 0.3933 0.4873 0.5022 0.5471 0.6403 0.6909 1.8625 2.6795 3.3306 4.7441 4.8984 5.1403 10.5696 11.8363 11.8752 12.1367 12.2410 12.3180 13.1986 13.2340 k = 0.5000 0.0241 0.5784 ( 5598 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6868 -19.2726 -19.2711 -19.2612 -19.2608 -19.2607 -19.2602 -5.0833 -5.0820 0.1479 0.1574 0.1767 0.2808 0.3934 0.4832 0.5054 0.5471 0.6393 0.6901 1.8653 2.6811 3.3297 4.7647 4.8737 5.1838 10.5490 11.7497 11.8684 12.0931 12.2661 12.4059 13.2404 13.2844 k = 0.5000 0.0321 0.5670 ( 5604 PWs) bands (ev): -22.6879 -22.6873 -22.6870 -22.6868 -19.2726 -19.2712 -19.2613 -19.2608 -19.2606 -19.2601 -5.0862 -5.0849 0.1474 0.1566 0.1772 0.2804 0.3935 0.4790 0.5084 0.5469 0.6380 0.6889 1.8691 2.6822 3.3302 4.7907 4.8522 5.2336 10.5212 11.6589 11.8568 12.0428 12.2937 12.5036 13.2963 13.3495 k = 0.5000 0.0401 0.5557 ( 5604 PWs) bands (ev): -22.6879 -22.6874 -22.6870 -22.6868 -19.2726 -19.2712 -19.2614 -19.2609 -19.2605 -19.2601 -5.0898 -5.0885 0.1468 0.1556 0.1778 0.2799 0.3937 0.4746 0.5113 0.5468 0.6363 0.6875 1.8738 2.6819 3.3337 4.8076 4.8498 5.2875 10.4874 11.5667 11.8395 11.9886 12.3284 12.6059 13.3639 13.4263 k = 0.5000 0.0481 0.5443 ( 5602 PWs) bands (ev): -22.6879 -22.6874 -22.6870 -22.6868 -19.2726 -19.2712 -19.2615 -19.2610 -19.2604 -19.2601 -5.0942 -5.0929 0.1460 0.1544 0.1785 0.2792 0.3939 0.4701 0.5139 0.5466 0.6345 0.6858 1.8792 2.6791 3.3418 4.7991 4.8834 5.3444 10.4482 11.4739 11.8169 11.9326 12.3714 12.7112 13.4409 13.5123 k = 0.5000 0.0561 0.5330 ( 5604 PWs) bands (ev): -22.6880 -22.6874 -22.6870 -22.6868 -19.2726 -19.2712 -19.2616 -19.2611 -19.2604 -19.2600 -5.0993 -5.0980 0.1452 0.1530 0.1793 0.2785 0.3941 0.4655 0.5164 0.5464 0.6324 0.6839 1.8850 2.6728 3.3560 4.7877 4.9300 5.4035 10.4046 11.3808 11.7902 11.8766 12.4223 12.8186 13.5255 13.6054 k = 0.5000 0.0642 0.5217 ( 5604 PWs) bands (ev): -22.6880 -22.6875 -22.6870 -22.6868 -19.2726 -19.2713 -19.2617 -19.2612 -19.2603 -19.2600 -5.1050 -5.1038 0.1442 0.1515 0.1801 0.2776 0.3943 0.4609 0.5188 0.5461 0.6302 0.6818 1.8910 2.6622 3.3776 4.7802 4.9828 5.4644 10.3573 11.2875 11.7603 11.8228 12.4797 12.9275 13.6160 13.7038 k = 0.5000 0.0722 0.5103 ( 5616 PWs) bands (ev): -22.6880 -22.6875 -22.6871 -22.6868 -19.2727 -19.2713 -19.2618 -19.2613 -19.2602 -19.2599 -5.1114 -5.1102 0.1431 0.1499 0.1811 0.2767 0.3946 0.4562 0.5209 0.5458 0.6280 0.6796 1.8971 2.6470 3.4074 4.7777 5.0403 5.5267 10.3067 11.1938 11.7272 11.7739 12.5418 13.0375 13.7109 13.8058 k = 0.5000 0.0802 0.4990 ( 5612 PWs) bands (ev): -22.6880 -22.6875 -22.6871 -22.6868 -19.2727 -19.2713 -19.2619 -19.2614 -19.2602 -19.2599 -5.1183 -5.1171 0.1420 0.1482 0.1820 0.2757 0.3948 0.4514 0.5229 0.5455 0.6257 0.6772 1.9031 2.6273 3.4456 4.7806 5.1015 5.5898 10.2532 11.0996 11.6893 11.7336 12.6067 13.1479 13.8087 13.9096 k = 0.5000 0.0882 0.4876 ( 5602 PWs) bands (ev): -22.6880 -22.6876 -22.6871 -22.6868 -19.2727 -19.2714 -19.2620 -19.2615 -19.2601 -19.2598 -5.1256 -5.1245 0.1407 0.1465 0.1831 0.2746 0.3950 0.4467 0.5247 0.5452 0.6235 0.6748 1.9087 2.6037 3.4920 4.7893 5.1658 5.6536 10.1971 11.0047 11.6479 11.7025 12.6725 13.2578 13.9076 14.0127 k = 0.5000 0.0962 0.4763 ( 5602 PWs) bands (ev): -22.6880 -22.6876 -22.6871 -22.6868 -19.2727 -19.2714 -19.2621 -19.2616 -19.2600 -19.2598 -5.1334 -5.1323 0.1395 0.1447 0.1842 0.2734 0.3952 0.4421 0.5264 0.5448 0.6214 0.6723 1.9137 2.5766 3.5462 4.8037 5.2327 5.7176 10.1383 10.9089 11.6071 11.6781 12.7368 13.3656 14.0052 14.1114 k = 0.5000 0.1042 0.4649 ( 5600 PWs) bands (ev): -22.6880 -22.6877 -22.6871 -22.6868 -19.2727 -19.2714 -19.2622 -19.2617 -19.2600 -19.2597 -5.1416 -5.1406 0.1381 0.1428 0.1853 0.2721 0.3953 0.4375 0.5279 0.5445 0.6194 0.6698 1.9182 2.5469 3.6075 4.8239 5.3018 5.7817 10.0769 10.8119 11.5697 11.6587 12.7971 13.4688 14.0978 14.1985 k = 0.5000 0.1123 0.4536 ( 5602 PWs) bands (ev): -22.6880 -22.6877 -22.6871 -22.6868 -19.2727 -19.2715 -19.2623 -19.2618 -19.2599 -19.2597 -5.1501 -5.1491 0.1367 0.1409 0.1865 0.2708 0.3954 0.4329 0.5294 0.5441 0.6176 0.6673 1.9219 2.5151 3.6754 4.8497 5.3727 5.8455 10.0127 10.7133 11.5370 11.6440 12.8502 13.5628 14.1797 14.2614 k = 0.5000 0.1203 0.4423 ( 5600 PWs) bands (ev): -22.6880 -22.6878 -22.6871 -22.6868 -19.2727 -19.2715 -19.2624 -19.2620 -19.2598 -19.2597 -5.1588 -5.1578 0.1353 0.1390 0.1878 0.2694 0.3955 0.4286 0.5307 0.5437 0.6159 0.6648 1.9247 2.4819 3.7491 4.8808 5.4451 5.9089 9.9455 10.6131 11.5100 11.6340 12.8924 13.6386 14.2419 14.2870 k = 0.5000 0.1283 0.4309 ( 5600 PWs) bands (ev): -22.6881 -22.6878 -22.6871 -22.6868 -19.2727 -19.2716 -19.2625 -19.2621 -19.2598 -19.2596 -5.1676 -5.1667 0.1339 0.1372 0.1891 0.2679 0.3955 0.4243 0.5319 0.5433 0.6145 0.6624 1.9268 2.4479 3.8281 4.9171 5.5189 5.9717 9.8751 10.5108 11.4891 11.6289 12.9194 13.6808 14.2661 14.2979 k = 0.5000 0.1363 0.4196 ( 5590 PWs) bands (ev): -22.6881 -22.6879 -22.6871 -22.6868 -19.2728 -19.2717 -19.2626 -19.2622 -19.2597 -19.2596 -5.1766 -5.1757 0.1324 0.1353 0.1905 0.2664 0.3954 0.4203 0.5330 0.5429 0.6133 0.6599 1.9280 2.4135 3.9117 4.9580 5.5939 6.0336 9.8014 10.4061 11.4748 11.6288 12.9275 13.6723 14.2618 14.3255 k = 0.5000 0.1443 0.4082 ( 5606 PWs) bands (ev): -22.6881 -22.6879 -22.6871 -22.6868 -19.2728 -19.2717 -19.2627 -19.2623 -19.2596 -19.2595 -5.1855 -5.1847 0.1310 0.1335 0.1920 0.2648 0.3953 0.4164 0.5340 0.5426 0.6123 0.6575 1.9285 2.3791 3.9994 5.0029 5.6699 6.0947 9.7240 10.2990 11.4675 11.6337 12.9143 13.6113 14.2607 14.3730 k = 0.5000 0.1524 0.3969 ( 5604 PWs) bands (ev): -22.6881 -22.6880 -22.6871 -22.6868 -19.2728 -19.2718 -19.2628 -19.2624 -19.2596 -19.2595 -5.1944 -5.1937 0.1296 0.1317 0.1935 0.2631 0.3951 0.4127 0.5350 0.5423 0.6115 0.6551 1.9283 2.3450 4.0905 5.0512 5.7471 6.1549 9.6428 10.1890 11.4672 11.6437 12.8801 13.5139 14.2659 14.4450 k = 0.5000 0.1604 0.3856 ( 5614 PWs) bands (ev): -22.6882 -22.6880 -22.6871 -22.6868 -19.2728 -19.2719 -19.2629 -19.2625 -19.2595 -19.2594 -5.2032 -5.2025 0.1281 0.1299 0.1950 0.2614 0.3948 0.4093 0.5359 0.5420 0.6108 0.6528 1.9275 2.3115 4.1845 5.1021 5.8256 6.2141 9.5578 10.0761 11.4742 11.6588 12.8280 13.3973 14.2815 14.5313 k = 0.5000 0.1684 0.3742 ( 5608 PWs) bands (ev): -22.6882 -22.6881 -22.6871 -22.6868 -19.2728 -19.2719 -19.2630 -19.2626 -19.2595 -19.2594 -5.2118 -5.2112 0.1268 0.1283 0.1967 0.2596 0.3944 0.4061 0.5367 0.5418 0.6104 0.6505 1.9263 2.2787 4.2808 5.1547 5.9054 6.2724 9.4689 9.9603 11.4884 11.6788 12.7629 13.2726 14.3077 14.6214 k = 0.5000 0.1764 0.3629 ( 5612 PWs) bands (ev): -22.6882 -22.6881 -22.6871 -22.6868 -19.2729 -19.2720 -19.2630 -19.2627 -19.2594 -19.2594 -5.2202 -5.2196 0.1254 0.1267 0.1983 0.2578 0.3940 0.4032 0.5375 0.5417 0.6102 0.6483 1.9248 2.2470 4.3787 5.2080 5.9867 6.3300 9.3762 9.8415 11.5096 11.7036 12.6901 13.1465 14.3410 14.7073 k = 0.5000 0.1844 0.3515 ( 5606 PWs) bands (ev): -22.6882 -22.6882 -22.6871 -22.6868 -19.2729 -19.2721 -19.2631 -19.2628 -19.2594 -19.2593 -5.2283 -5.2277 0.1242 0.1252 0.2001 0.2558 0.3935 0.4006 0.5383 0.5416 0.6101 0.6461 1.9232 2.2164 4.4776 5.2609 6.0697 6.3870 9.2799 9.7199 11.5376 11.7330 12.6142 13.0228 14.3764 14.7809 k = 0.5000 0.1925 0.3402 ( 5594 PWs) bands (ev): -22.6883 -22.6882 -22.6871 -22.6868 -19.2729 -19.2721 -19.2632 -19.2629 -19.2593 -19.2593 -5.2360 -5.2355 0.1230 0.1237 0.2019 0.2539 0.3929 0.3982 0.5390 0.5416 0.6102 0.6439 1.9215 2.1871 4.5767 5.3123 6.1547 6.4437 9.1805 9.5958 11.5719 11.7664 12.5386 12.9041 14.4083 14.8335 k = 0.5000 0.2005 0.3289 ( 5602 PWs) bands (ev): -22.6883 -22.6882 -22.6871 -22.6869 -19.2729 -19.2722 -19.2633 -19.2630 -19.2593 -19.2593 -5.2433 -5.2428 0.1218 0.1224 0.2037 0.2519 0.3922 0.3960 0.5396 0.5416 0.6105 0.6418 1.9201 2.1591 4.6754 5.3610 6.2417 6.5003 9.0785 9.4696 11.6121 11.8035 12.4662 12.7921 14.4317 14.8565 k = 0.5000 0.2085 0.3175 ( 5594 PWs) bands (ev): -22.6883 -22.6883 -22.6871 -22.6869 -19.2729 -19.2723 -19.2633 -19.2631 -19.2593 -19.2592 -5.2501 -5.2497 0.1207 0.1212 0.2057 0.2498 0.3915 0.3942 0.5402 0.5417 0.6109 0.6397 1.9189 2.1326 4.7727 5.4060 6.3307 6.5572 8.9748 9.3419 11.6575 11.8435 12.3986 12.6878 14.4422 14.8448 k = 0.5000 0.2165 0.3062 ( 5594 PWs) bands (ev): -22.6883 -22.6883 -22.6870 -22.6869 -19.2729 -19.2723 -19.2634 -19.2632 -19.2592 -19.2592 -5.2564 -5.2560 0.1197 0.1200 0.2076 0.2476 0.3908 0.3927 0.5407 0.5418 0.6114 0.6377 1.9183 2.1076 4.8678 5.4462 6.4215 6.6144 8.8703 9.2134 11.7071 11.8855 12.3375 12.5920 14.4372 14.8004 k = 0.5000 0.2245 0.2948 ( 5590 PWs) bands (ev): -22.6884 -22.6883 -22.6870 -22.6869 -19.2729 -19.2724 -19.2634 -19.2632 -19.2592 -19.2592 -5.2622 -5.2619 0.1188 0.1190 0.2096 0.2455 0.3899 0.3914 0.5412 0.5420 0.6121 0.6357 1.9182 2.0841 4.9599 5.4807 6.5134 6.6722 8.7666 9.0850 11.7599 11.9281 12.2838 12.5051 14.4162 14.7313 k = 0.5000 0.2325 0.2835 ( 5592 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2725 -19.2634 -19.2633 -19.2592 -19.2591 -5.2674 -5.2671 0.1180 0.1181 0.2117 0.2433 0.3890 0.3904 0.5417 0.5422 0.6129 0.6337 1.9190 2.0623 5.0479 5.5086 6.6056 6.7304 8.6652 8.9579 11.8145 11.9696 12.2386 12.4276 14.3818 14.6474 k = 0.5000 0.2406 0.2722 ( 5590 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2725 -19.2635 -19.2633 -19.2591 -19.2591 -5.2719 -5.2717 0.1172 0.1173 0.2138 0.2410 0.3882 0.3896 0.5420 0.5424 0.6138 0.6318 1.9206 2.0421 5.1309 5.5294 6.6964 6.7887 8.5685 8.8335 11.8692 12.0076 12.2032 12.3598 14.3383 14.5572 k = 0.5000 0.2486 0.2608 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2726 -19.2635 -19.2634 -19.2591 -19.2591 -5.2758 -5.2756 0.1166 0.1166 0.2160 0.2388 0.3876 0.3889 0.5424 0.5425 0.6148 0.6299 1.9232 2.0235 5.2081 5.5426 6.7835 6.8463 8.4795 8.7139 11.9219 12.0380 12.1798 12.3021 14.2913 14.4677 k = 0.5000 0.2566 0.2495 ( 5598 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2726 -19.2635 -19.2634 -19.2591 -19.2591 -5.2790 -5.2789 0.1161 0.1161 0.2182 0.2365 0.3871 0.3883 0.5426 0.5427 0.6159 0.6281 1.9269 2.0065 5.2786 5.5476 6.8639 6.9014 8.4019 8.6014 11.9697 12.0565 12.1712 12.2552 14.2463 14.3840 k = 0.5000 0.2646 0.2381 ( 5602 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2727 -19.2635 -19.2635 -19.2591 -19.2591 -5.2816 -5.2814 0.1157 0.1157 0.2204 0.2342 0.3867 0.3877 0.5428 0.5429 0.6171 0.6263 1.9319 1.9912 5.3418 5.5443 6.9335 6.9517 8.3403 8.4993 12.0091 12.0629 12.1753 12.2203 14.2088 14.3104 k = 0.5000 0.2726 0.2268 ( 5604 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2727 -19.2635 -19.2635 -19.2591 -19.2591 -5.2834 -5.2833 0.1154 0.1154 0.2227 0.2319 0.3866 0.3873 0.5430 0.5430 0.6185 0.6246 1.9381 1.9775 5.3970 5.5323 6.9874 6.9935 8.3001 8.4118 12.0363 12.0635 12.1835 12.1991 14.1832 14.2503 k = 0.5000 0.2807 0.2155 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2845 -5.2844 0.1152 0.1152 0.2249 0.2295 0.3866 0.3869 0.5430 0.5430 0.6199 0.6230 1.9457 1.9654 5.4439 5.5117 7.0212 7.0220 8.2860 8.3440 12.0509 12.0621 12.1890 12.1911 14.1730 14.2064 k = 0.5000 0.2887 0.2041 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6869 -22.6869 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2848 -5.2848 0.1151 0.1151 0.2272 0.2272 0.3867 0.3867 0.5431 0.5431 0.6214 0.6214 1.9548 1.9548 5.4822 5.4822 7.0325 7.0325 8.3008 8.3008 12.0582 12.0582 12.1903 12.1903 14.1805 14.1805 k = 0.5000 0.2887 0.2041 ( 5600 PWs) bands (ev): -22.6885 -22.6885 -22.6869 -22.6869 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2848 -5.2848 0.1151 0.1151 0.2272 0.2272 0.3867 0.3867 0.5431 0.5431 0.6214 0.6214 1.9548 1.9548 5.4822 5.4822 7.0325 7.0325 8.3008 8.3008 12.0582 12.0582 12.1903 12.1903 14.1805 14.1805 k = 0.4960 0.2863 0.2173 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2728 -19.2728 -19.2635 -19.2635 -19.2591 -19.2591 -5.2845 -5.2844 0.1152 0.1152 0.2249 0.2296 0.3866 0.3869 0.5430 0.5430 0.6199 0.6230 1.9457 1.9654 5.4437 5.5118 7.0211 7.0219 8.2860 8.3443 12.0509 12.0620 12.1899 12.1903 14.1730 14.2066 k = 0.4919 0.2840 0.2305 ( 5604 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2727 -19.2635 -19.2635 -19.2591 -19.2591 -5.2834 -5.2833 0.1154 0.1154 0.2226 0.2319 0.3866 0.3873 0.5430 0.5430 0.6185 0.6246 1.9380 1.9776 5.3964 5.5325 6.9872 6.9927 8.3004 8.4127 12.0378 12.0610 12.1903 12.1931 14.1834 14.2509 k = 0.4879 0.2817 0.2436 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2727 -19.2635 -19.2635 -19.2591 -19.2591 -5.2815 -5.2814 0.1156 0.1157 0.2204 0.2342 0.3867 0.3877 0.5428 0.5429 0.6171 0.6263 1.9318 1.9914 5.3408 5.5444 6.9335 6.9498 8.3413 8.5008 12.0155 12.0505 12.1975 12.2038 14.2093 14.3115 k = 0.4839 0.2794 0.2568 ( 5598 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2726 -19.2635 -19.2634 -19.2591 -19.2591 -5.2790 -5.2788 0.1160 0.1162 0.2181 0.2365 0.3871 0.3883 0.5426 0.5427 0.6159 0.6281 1.9268 2.0069 5.2771 5.5476 6.8647 6.8978 8.4039 8.6034 11.9837 12.0271 12.2165 12.2251 14.2472 14.3858 k = 0.4798 0.2770 0.2700 ( 5602 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2726 -19.2635 -19.2634 -19.2591 -19.2591 -5.2757 -5.2755 0.1165 0.1167 0.2159 0.2388 0.3876 0.3889 0.5423 0.5426 0.6148 0.6300 1.9231 2.0240 5.2059 5.5422 6.7858 6.8404 8.4827 8.7158 11.9447 11.9926 12.2477 12.2571 14.2924 14.4701 k = 0.4758 0.2747 0.2831 ( 5602 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2725 -19.2635 -19.2633 -19.2591 -19.2591 -5.2718 -5.2715 0.1171 0.1175 0.2138 0.2411 0.3883 0.3896 0.5419 0.5424 0.6137 0.6318 1.9205 2.0427 5.1280 5.5285 6.7011 6.7801 8.5732 8.8345 11.9019 11.9510 12.2894 12.2987 14.3391 14.5601 k = 0.4718 0.2724 0.2963 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6869 -19.2729 -19.2725 -19.2634 -19.2633 -19.2592 -19.2592 -5.2672 -5.2669 0.1178 0.1184 0.2116 0.2434 0.3892 0.3903 0.5415 0.5423 0.6128 0.6338 1.9189 2.0631 5.0440 5.5067 6.6141 6.7187 8.6714 8.9563 11.8587 11.9057 12.3404 12.3492 14.3811 14.6502 k = 0.4677 0.2701 0.3095 ( 5597 PWs) bands (ev): -22.6883 -22.6883 -22.6870 -22.6869 -19.2729 -19.2724 -19.2634 -19.2632 -19.2592 -19.2592 -5.2619 -5.2616 0.1185 0.1194 0.2096 0.2456 0.3903 0.3911 0.5411 0.5421 0.6120 0.6358 1.9182 2.0852 4.9549 5.4774 6.5273 6.6572 8.7740 9.0785 11.8181 11.8598 12.3997 12.4077 14.4119 14.7327 k = 0.4637 0.2677 0.3226 ( 5593 PWs) bands (ev): -22.6883 -22.6883 -22.6870 -22.6869 -19.2729 -19.2723 -19.2634 -19.2631 -19.2592 -19.2592 -5.2561 -5.2557 0.1193 0.1206 0.2075 0.2477 0.3917 0.3918 0.5405 0.5420 0.6114 0.6378 1.9183 2.1088 4.8615 5.4409 6.4424 6.5965 8.8784 9.1986 11.7830 11.8158 12.4666 12.4737 14.4262 14.7971 k = 0.4597 0.2654 0.3358 ( 5596 PWs) bands (ev): -22.6883 -22.6883 -22.6871 -22.6869 -19.2729 -19.2723 -19.2633 -19.2631 -19.2592 -19.2592 -5.2497 -5.2493 0.1201 0.1219 0.2055 0.2499 0.3926 0.3932 0.5400 0.5419 0.6108 0.6398 1.9189 2.1341 4.7647 5.3978 6.3608 6.5368 8.9821 9.3140 11.7561 11.7756 12.5407 12.5466 14.4204 14.8305 k = 0.4556 0.2631 0.3490 ( 5600 PWs) bands (ev): -22.6883 -22.6883 -22.6871 -22.6868 -19.2729 -19.2722 -19.2632 -19.2630 -19.2593 -19.2593 -5.2428 -5.2424 0.1210 0.1233 0.2036 0.2520 0.3934 0.3950 0.5393 0.5419 0.6104 0.6419 1.9200 2.1609 4.6654 5.3491 6.2831 6.4784 9.0829 9.4223 11.7402 11.7413 12.6213 12.6259 14.3941 14.8223 k = 0.4516 0.2607 0.3622 ( 5594 PWs) bands (ev): -22.6882 -22.6882 -22.6871 -22.6868 -19.2729 -19.2721 -19.2632 -19.2629 -19.2593 -19.2593 -5.2355 -5.2350 0.1219 0.1249 0.2018 0.2540 0.3941 0.3970 0.5387 0.5419 0.6101 0.6441 1.9215 2.1891 4.5643 5.2955 6.2098 6.4213 9.1788 9.5209 11.7143 11.7378 12.7080 12.7111 14.3492 14.7710 k = 0.4476 0.2584 0.3753 ( 5602 PWs) bands (ev): -22.6882 -22.6882 -22.6871 -22.6868 -19.2729 -19.2721 -19.2631 -19.2628 -19.2594 -19.2594 -5.2277 -5.2272 0.1228 0.1267 0.2000 0.2559 0.3948 0.3992 0.5380 0.5420 0.6100 0.6463 1.9230 2.2187 4.4623 5.2383 6.1409 6.3658 9.2679 9.6076 11.6961 11.7514 12.8003 12.8015 14.2894 14.6852 k = 0.4435 0.2561 0.3885 ( 5600 PWs) bands (ev): -22.6882 -22.6881 -22.6871 -22.6868 -19.2728 -19.2720 -19.2630 -19.2627 -19.2594 -19.2594 -5.2196 -5.2190 0.1238 0.1286 0.1982 0.2578 0.3955 0.4017 0.5373 0.5422 0.6100 0.6485 1.9245 2.2495 4.3602 5.1785 6.0762 6.3117 9.3486 9.6805 11.6874 11.7827 12.8965 12.8978 14.2188 14.5759 k = 0.4395 0.2538 0.4017 ( 5605 PWs) bands (ev): -22.6881 -22.6881 -22.6871 -22.6868 -19.2728 -19.2719 -19.2630 -19.2626 -19.2594 -19.2594 -5.2112 -5.2106 0.1247 0.1306 0.1965 0.2597 0.3961 0.4043 0.5366 0.5424 0.6102 0.6507 1.9258 2.2815 4.2586 5.1175 6.0156 6.2592 9.4193 9.7384 11.6887 11.8328 12.9953 12.9996 14.1418 14.4526 k = 0.4355 0.2514 0.4148 ( 5609 PWs) bands (ev): -22.6881 -22.6881 -22.6871 -22.6868 -19.2728 -19.2719 -19.2629 -19.2625 -19.2595 -19.2595 -5.2026 -5.2019 0.1256 0.1327 0.1949 0.2614 0.3967 0.4071 0.5359 0.5427 0.6106 0.6530 1.9268 2.3143 4.1583 5.0564 5.9586 6.2083 9.4792 9.7812 11.6996 11.9015 13.0967 13.1050 14.0626 14.3220 k = 0.4315 0.2491 0.4280 ( 5606 PWs) bands (ev): -22.6881 -22.6880 -22.6871 -22.6868 -19.2728 -19.2718 -19.2628 -19.2624 -19.2595 -19.2595 -5.1938 -5.1931 0.1265 0.1349 0.1933 0.2631 0.3972 0.4100 0.5351 0.5431 0.6111 0.6554 1.9272 2.3479 4.0601 4.9962 5.9049 6.1590 9.5278 9.8097 11.7188 11.9876 13.1989 13.2129 13.9856 14.1898 k = 0.4274 0.2468 0.4412 ( 5606 PWs) bands (ev): -22.6881 -22.6880 -22.6871 -22.6868 -19.2728 -19.2718 -19.2627 -19.2623 -19.2596 -19.2596 -5.1850 -5.1842 0.1274 0.1373 0.1918 0.2647 0.3976 0.4131 0.5344 0.5435 0.6118 0.6577 1.9269 2.3818 3.9646 4.9381 5.8543 6.1114 9.5652 9.8252 11.7442 12.0889 13.2986 13.3211 13.9160 14.0616 k = 0.4234 0.2444 0.4543 ( 5604 PWs) bands (ev): -22.6880 -22.6880 -22.6871 -22.6868 -19.2728 -19.2717 -19.2626 -19.2622 -19.2596 -19.2596 -5.1761 -5.1752 0.1282 0.1397 0.1904 0.2662 0.3979 0.4163 0.5337 0.5440 0.6127 0.6601 1.9259 2.4157 3.8726 4.8828 5.8065 6.0656 9.5920 9.8299 11.7723 12.2019 13.3883 13.4255 13.8611 13.9473 k = 0.4194 0.2421 0.4675 ( 5604 PWs) bands (ev): -22.6880 -22.6879 -22.6871 -22.6868 -19.2727 -19.2717 -19.2625 -19.2621 -19.2597 -19.2597 -5.1673 -5.1664 0.1289 0.1423 0.1890 0.2677 0.3982 0.4195 0.5329 0.5445 0.6138 0.6625 1.9241 2.4492 3.7849 4.8312 5.7614 6.0216 9.6094 9.8257 11.7993 12.3224 13.4497 13.5163 13.8338 13.8678 k = 0.4153 0.2398 0.4807 ( 5598 PWs) bands (ev): -22.6880 -22.6879 -22.6870 -22.6868 -19.2727 -19.2716 -19.2624 -19.2620 -19.2597 -19.2597 -5.1586 -5.1577 0.1296 0.1449 0.1876 0.2691 0.3984 0.4227 0.5321 0.5450 0.6151 0.6648 1.9213 2.4816 3.7026 4.7838 5.7187 5.9795 9.6184 9.8147 11.8203 12.4436 13.4536 13.5762 13.8546 13.8564 k = 0.4113 0.2375 0.4938 ( 5600 PWs) bands (ev): -22.6880 -22.6879 -22.6870 -22.6868 -19.2727 -19.2716 -19.2623 -19.2619 -19.2598 -19.2598 -5.1502 -5.1492 0.1303 0.1476 0.1863 0.2703 0.3985 0.4259 0.5313 0.5456 0.6166 0.6671 1.9177 2.5120 3.6268 4.7413 5.6785 5.9395 9.6207 9.7986 11.8311 12.5547 13.4091 13.6027 13.9122 13.9280 k = 0.4073 0.2351 0.5070 ( 5598 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2716 -19.2622 -19.2618 -19.2598 -19.2598 -5.1421 -5.1411 0.1308 0.1503 0.1851 0.2715 0.3985 0.4291 0.5304 0.5462 0.6182 0.6694 1.9133 2.5395 3.5587 4.7038 5.6407 5.9016 9.6174 9.7789 11.8279 12.6367 13.3680 13.6200 13.9995 14.0316 k = 0.4032 0.2328 0.5202 ( 5594 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2715 -19.2621 -19.2617 -19.2598 -19.2598 -5.1344 -5.1334 0.1313 0.1530 0.1838 0.2725 0.3985 0.4321 0.5295 0.5467 0.6201 0.6716 1.9082 2.5628 3.4998 4.6718 5.6054 5.8659 9.6098 9.7569 11.8086 12.6642 13.3743 13.6447 14.0964 14.1475 k = 0.3992 0.2305 0.5334 ( 5598 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2715 -19.2620 -19.2616 -19.2599 -19.2599 -5.1272 -5.1261 0.1317 0.1558 0.1826 0.2735 0.3984 0.4349 0.5286 0.5473 0.6220 0.6736 1.9026 2.5807 3.4517 4.6453 5.5726 5.8325 9.5992 9.7336 11.7730 12.6281 13.4428 13.6815 14.1931 14.2686 k = 0.3952 0.2281 0.5465 ( 5600 PWs) bands (ev): -22.6879 -22.6878 -22.6870 -22.6868 -19.2727 -19.2715 -19.2619 -19.2615 -19.2599 -19.2599 -5.1205 -5.1194 0.1321 0.1585 0.1815 0.2743 0.3982 0.4376 0.5275 0.5478 0.6239 0.6754 1.8968 2.5917 3.4160 4.6244 5.5423 5.8015 9.5864 9.7099 11.7221 12.5467 13.5564 13.7291 14.2838 14.3913 k = 0.3911 0.2258 0.5597 ( 5607 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2619 -19.2614 -19.2599 -19.2599 -5.1145 -5.1134 0.1323 0.1612 0.1803 0.2749 0.3980 0.4400 0.5264 0.5482 0.6259 0.6770 1.8911 2.5951 3.3937 4.6091 5.5148 5.7731 9.5724 9.6863 11.6583 12.4412 13.6924 13.7833 14.3646 14.5136 k = 0.3871 0.2235 0.5729 ( 5601 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2618 -19.2614 -19.2599 -19.2599 -5.1092 -5.1081 0.1325 0.1638 0.1792 0.2754 0.3977 0.4421 0.5252 0.5485 0.6277 0.6782 1.8859 2.5908 3.3851 4.5991 5.4900 5.7472 9.5577 9.6634 11.5841 12.3242 13.8352 13.8389 14.4331 14.6334 k = 0.3831 0.2212 0.5860 ( 5595 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2617 -19.2613 -19.2600 -19.2599 -5.1047 -5.1036 0.1326 0.1664 0.1782 0.2757 0.3973 0.4440 0.5239 0.5488 0.6294 0.6791 1.8815 2.5794 3.3896 4.5943 5.4682 5.7241 9.5430 9.6416 11.5020 12.2019 13.8910 13.9726 14.4911 14.7476 k = 0.3790 0.2188 0.5992 ( 5592 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6868 -19.2727 -19.2715 -19.2617 -19.2613 -19.2600 -19.2599 -5.1011 -5.0999 0.1326 0.1687 0.1771 0.2758 0.3969 0.4455 0.5225 0.5489 0.6308 0.6795 1.8785 2.5627 3.4059 4.5943 5.4495 5.7038 9.5287 9.6212 11.4142 12.0777 13.9354 14.0919 14.5462 14.8512 k = 0.3750 0.2165 0.6124 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0984 -5.0973 0.1325 0.1708 0.1763 0.2757 0.3965 0.4466 0.5210 0.5490 0.6318 0.6793 1.8772 2.5425 3.4321 4.5987 5.4341 5.6864 9.5151 9.6025 11.3226 11.9536 13.9695 14.1794 14.6095 14.9378 k = 0.6250-0.0722 0.4082 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2727 -19.2715 -19.2616 -19.2612 -19.2600 -19.2599 -5.0984 -5.0973 0.1325 0.1708 0.1763 0.2757 0.3965 0.4466 0.5210 0.5490 0.6318 0.6793 1.8772 2.5425 3.4321 4.5987 5.4341 5.6864 9.5151 9.6025 11.3226 11.9536 13.9695 14.1794 14.6095 14.9378 k = 0.6181-0.0842 0.4082 ( 5584 PWs) bands (ev): -22.6879 -22.6877 -22.6868 -22.6867 -19.2727 -19.2716 -19.2615 -19.2612 -19.2600 -19.2599 -5.0949 -5.0938 0.1324 0.1733 0.1758 0.2752 0.3957 0.4481 0.5183 0.5489 0.6330 0.6783 1.8775 2.5059 3.4874 4.6108 5.4128 5.6604 9.4928 9.5723 11.1594 11.7412 14.0246 14.2968 14.7331 15.0702 k = 0.6111-0.0962 0.4082 ( 5584 PWs) bands (ev): -22.6879 -22.6877 -22.6868 -22.6867 -19.2727 -19.2716 -19.2615 -19.2612 -19.2600 -19.2598 -5.0920 -5.0909 0.1323 0.1725 0.1785 0.2744 0.3949 0.4492 0.5158 0.5488 0.6337 0.6768 1.8795 2.4694 3.5476 4.6240 5.3964 5.6374 9.4710 9.5433 10.9921 11.5313 14.0902 14.4135 14.8611 15.2037 k = 0.6042-0.1083 0.4082 ( 5588 PWs) bands (ev): -22.6879 -22.6877 -22.6868 -22.6867 -19.2727 -19.2717 -19.2614 -19.2612 -19.2600 -19.2598 -5.0896 -5.0886 0.1322 0.1708 0.1821 0.2735 0.3941 0.4497 0.5134 0.5486 0.6342 0.6748 1.8829 2.4335 3.6115 4.6371 5.3857 5.6176 9.4498 9.5154 10.8233 11.3250 14.1645 14.5286 14.9932 15.3380 k = 0.5972-0.1203 0.4082 ( 5582 PWs) bands (ev): -22.6880 -22.6877 -22.6867 -22.6867 -19.2727 -19.2717 -19.2614 -19.2612 -19.2599 -19.2597 -5.0876 -5.0866 0.1321 0.1689 0.1858 0.2723 0.3934 0.4496 0.5115 0.5482 0.6345 0.6726 1.8874 2.3984 3.6782 4.6490 5.3812 5.6012 9.4293 9.4889 10.6554 11.1234 14.2457 14.6412 15.1290 15.4728 k = 0.5903-0.1323 0.4082 ( 5582 PWs) bands (ev): -22.6880 -22.6877 -22.6867 -22.6867 -19.2727 -19.2718 -19.2613 -19.2612 -19.2599 -19.2597 -5.0860 -5.0851 0.1322 0.1669 0.1895 0.2710 0.3928 0.4488 0.5101 0.5478 0.6346 0.6701 1.8931 2.3644 3.7469 4.6588 5.3833 5.5883 9.4098 9.4638 10.4902 10.9273 14.3322 14.7505 15.2683 15.6075 k = 0.5833-0.1443 0.4082 ( 5578 PWs) bands (ev): -22.6880 -22.6877 -22.6867 -22.6867 -19.2727 -19.2719 -19.2613 -19.2612 -19.2599 -19.2596 -5.0848 -5.0839 0.1323 0.1649 0.1934 0.2695 0.3924 0.4472 0.5093 0.5473 0.6346 0.6675 1.8997 2.3316 3.8166 4.6655 5.3923 5.5790 9.3914 9.4401 10.3296 10.7375 14.4227 14.8555 15.4106 15.7418 k = 0.5764-0.1564 0.4082 ( 5578 PWs) bands (ev): -22.6880 -22.6877 -22.6867 -22.6867 -19.2728 -19.2719 -19.2613 -19.2612 -19.2598 -19.2596 -5.0839 -5.0830 0.1324 0.1628 0.1972 0.2678 0.3920 0.4449 0.5091 0.5466 0.6346 0.6647 1.9071 2.3000 3.8865 4.6685 5.4080 5.5735 9.3742 9.4181 10.1752 10.5549 14.5160 14.9552 15.5556 15.8750 k = 0.5694-0.1684 0.4082 ( 5600 PWs) bands (ev): -22.6880 -22.6878 -22.6867 -22.6867 -19.2728 -19.2720 -19.2612 -19.2612 -19.2598 -19.2596 -5.0832 -5.0824 0.1327 0.1606 0.2011 0.2660 0.3919 0.4420 0.5095 0.5458 0.6345 0.6619 1.9154 2.2698 3.9556 4.6676 5.4294 5.5718 9.3582 9.3977 10.0286 10.3804 14.6108 15.0485 15.7026 16.0064 k = 0.5625-0.1804 0.4082 ( 5616 PWs) bands (ev): -22.6880 -22.6878 -22.6867 -22.6867 -19.2728 -19.2721 -19.2612 -19.2612 -19.2598 -19.2595 -5.0827 -5.0820 0.1330 0.1585 0.2051 0.2640 0.3919 0.4385 0.5105 0.5449 0.6345 0.6591 1.9244 2.2410 4.0233 4.6627 5.4557 5.5738 9.3436 9.3790 9.8913 10.2149 14.7062 15.1343 15.8512 16.1353 k = 0.5556-0.1925 0.4082 ( 5620 PWs) bands (ev): -22.6880 -22.6878 -22.6867 -22.6866 -19.2728 -19.2722 -19.2612 -19.2612 -19.2597 -19.2595 -5.0824 -5.0817 0.1334 0.1563 0.2090 0.2618 0.3922 0.4347 0.5119 0.5438 0.6345 0.6563 1.9341 2.2135 4.0887 4.6542 5.4852 5.5792 9.3305 9.3620 9.7650 10.0593 14.8008 15.2113 16.0003 16.2606 k = 0.5486-0.2045 0.4082 ( 5624 PWs) bands (ev): -22.6880 -22.6878 -22.6866 -22.6866 -19.2728 -19.2722 -19.2612 -19.2612 -19.2597 -19.2595 -5.0822 -5.0816 0.1340 0.1542 0.2129 0.2595 0.3927 0.4307 0.5137 0.5426 0.6347 0.6536 1.9446 2.1874 4.1511 4.6423 5.5163 5.5876 9.3188 9.3468 9.6513 9.9148 14.8937 15.2781 16.1489 16.3809 k = 0.5417-0.2165 0.4082 ( 5620 PWs) bands (ev): -22.6880 -22.6878 -22.6866 -22.6866 -19.2728 -19.2723 -19.2612 -19.2612 -19.2596 -19.2594 -5.0820 -5.0816 0.1346 0.1521 0.2169 0.2570 0.3935 0.4266 0.5157 0.5412 0.6349 0.6511 1.9558 2.1627 4.2101 4.6273 5.5473 5.5984 9.3088 9.3335 9.5517 9.7826 14.9834 15.3336 16.2953 16.4949 k = 0.5347-0.2285 0.4082 ( 5612 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2728 -19.2724 -19.2612 -19.2612 -19.2596 -19.2594 -5.0820 -5.0816 0.1354 0.1500 0.2207 0.2544 0.3946 0.4224 0.5179 0.5396 0.6353 0.6487 1.9678 2.1393 4.2652 4.6094 5.5766 5.6107 9.3004 9.3221 9.4678 9.6638 15.0688 15.3765 16.4372 16.6004 k = 0.5278-0.2406 0.4082 ( 5608 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2728 -19.2724 -19.2612 -19.2612 -19.2595 -19.2594 -5.0820 -5.0817 0.1363 0.1481 0.2246 0.2516 0.3959 0.4184 0.5203 0.5379 0.6358 0.6464 1.9806 2.1171 4.3161 4.5889 5.6025 5.6235 9.2937 9.3126 9.4011 9.5598 15.1483 15.4058 16.5709 16.6950 k = 0.5208-0.2526 0.4082 ( 5612 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2727 -19.2725 -19.2612 -19.2612 -19.2595 -19.2594 -5.0820 -5.0817 0.1373 0.1462 0.2283 0.2487 0.3976 0.4146 0.5226 0.5360 0.6365 0.6444 1.9942 2.0962 4.3630 4.5658 5.6238 5.6355 9.2891 9.3052 9.3524 9.4718 15.2206 15.4208 16.6906 16.7754 k = 0.5139-0.2646 0.4082 ( 5620 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2727 -19.2725 -19.2612 -19.2612 -19.2595 -19.2594 -5.0820 -5.0818 0.1385 0.1444 0.2320 0.2456 0.3996 0.4110 0.5250 0.5340 0.6373 0.6426 2.0087 2.0765 4.4057 4.5400 5.6396 5.6453 9.2879 9.2999 9.3215 9.4010 15.2841 15.4210 16.7882 16.8374 k = 0.5069-0.2766 0.4082 ( 5624 PWs) bands (ev): -22.6880 -22.6879 -22.6866 -22.6866 -19.2727 -19.2726 -19.2612 -19.2612 -19.2594 -19.2594 -5.0820 -5.0819 0.1398 0.1428 0.2356 0.2424 0.4020 0.4077 0.5274 0.5319 0.6383 0.6409 2.0241 2.0580 4.4444 4.5113 5.6494 5.6516 9.2930 9.2972 9.3062 9.3482 15.3372 15.4068 16.8543 16.8754 k = 0.5000-0.2887 0.4082 ( 5658 PWs) bands (ev): -22.6880 -22.6880 -22.6866 -22.6866 -19.2726 -19.2726 -19.2612 -19.2612 -19.2594 -19.2594 -5.0820 -5.0820 0.1412 0.1412 0.2391 0.2391 0.4047 0.4047 0.5297 0.5297 0.6395 0.6395 2.0405 2.0405 4.4796 4.4796 5.6533 5.6533 9.2973 9.2973 9.3140 9.3140 15.3785 15.3785 16.8830 16.8830 Writing output data file ZnPo.save init_run : 3.49s CPU 13.52s WALL ( 1 calls) electrons : 480.35s CPU 487.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.34s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 480.31s CPU 486.92s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.97s WALL ( 1 calls) v_h : 0.00s CPU 0.05s WALL ( 1 calls) v_xc : 0.12s CPU 0.59s WALL ( 1 calls) newd : 0.28s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.17s WALL ( 334 calls) cegterg : 396.49s CPU 399.07s WALL ( 537 calls) Called by sum_band: Called by *egterg: h_psi : 270.03s CPU 274.56s WALL ( 8394 calls) s_psi : 11.42s CPU 11.77s WALL ( 8394 calls) g_psi : 0.65s CPU 0.68s WALL ( 7523 calls) cdiaghg : 73.48s CPU 72.39s WALL ( 7857 calls) cegterg:over : 30.18s CPU 27.68s WALL ( 7523 calls) cegterg:upda : 6.50s CPU 8.78s WALL ( 7523 calls) cegterg:last : 6.38s CPU 7.18s WALL ( 1873 calls) Called by h_psi: h_psi:vloc : 247.92s CPU 251.84s WALL ( 8394 calls) h_psi:vnl : 21.85s CPU 22.14s WALL ( 8394 calls) add_vuspsi : 5.87s CPU 8.82s WALL ( 8394 calls) General routines calbec : 15.93s CPU 13.24s WALL ( 8394 calls) fft : 0.26s CPU 1.14s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 235.78s CPU 238.52s WALL ( 837832 calls) interpolate : 0.06s CPU 0.08s WALL ( 4 calls) davcio : 0.04s CPU 3.17s WALL ( 668 calls) Parallel routines fft_scatter : 126.43s CPU 127.33s WALL ( 837855 calls) PWSCF : 8m53.37s CPU 10m23.02s WALL This run was terminated on: 22:24: 5 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. 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