Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:28: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiAl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 16 1723 1723 254 Max 58 58 17 1729 1729 256 Sum 2065 2065 583 62079 62079 9185 bravais-lattice index = 14 lattice parameter (alat) = 8.5239 a.u. unit-cell volume = 437.9195 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.523863 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0030120 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0030120 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0030120 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0030120 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0030120 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0030120 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0030120 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0030120 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0030120 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0030120 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0030120 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0030120 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0030120 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0030120 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0030120 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0030120 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0030120 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0030120 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0030120 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0030120 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0030120 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0030120 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0030120 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0030120 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0030120 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0030120 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0030120 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0030120 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0030120 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0030120 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0030120 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0030120 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0030120 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030120 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030120 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030120 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030120 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030120 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030120 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030120 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030120 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030120 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030120 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030120 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030120 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030120 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030120 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030120 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030120 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030120 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030120 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030120 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030120 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030120 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030120 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030120 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030120 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030120 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030120 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030120 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030120 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030120 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030120 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030120 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030120 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030120 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030120 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030120 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030120 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030120 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030120 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030120 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030120 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030120 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0030120 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0030120 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0030120 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0030120 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0030120 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0030120 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0030120 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0030120 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0030120 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0030120 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0030120 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0030120 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0030120 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0030120 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0030120 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0030120 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0030120 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0030120 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0030120 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0030120 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0030120 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0030120 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0030120 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0030120 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0030120 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0030120 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0030120 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0030120 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0030120 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0030120 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0030120 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0030120 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0030120 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0030120 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0030120 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0030120 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0030120 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0030120 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0030120 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0030120 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0030120 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0030120 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0030120 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0030120 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0030120 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0030120 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0030120 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0030120 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0030120 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0030120 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0030120 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030120 k( 153) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030120 k( 154) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030120 k( 155) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030120 k( 156) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030120 k( 157) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030120 k( 158) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030120 k( 159) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030120 k( 160) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030120 k( 161) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030120 k( 162) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030120 k( 163) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030120 k( 164) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030120 k( 165) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030120 k( 166) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030120 k( 167) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030120 k( 168) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030120 k( 169) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030120 k( 170) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030120 k( 171) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030120 k( 172) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030120 k( 173) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030120 k( 174) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030120 k( 175) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030120 k( 176) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030120 k( 177) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030120 k( 178) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030120 k( 179) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030120 k( 180) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030120 k( 181) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030120 k( 182) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030120 k( 183) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030120 k( 184) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030120 k( 185) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030120 k( 186) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030120 k( 187) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030120 k( 188) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030120 k( 189) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030120 k( 190) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030120 k( 191) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030120 k( 192) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030120 k( 193) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030120 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 196) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0030120 k( 197) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0030120 k( 198) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0030120 k( 199) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0030120 k( 200) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0030120 k( 201) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0030120 k( 202) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0030120 k( 203) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0030120 k( 204) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0030120 k( 205) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0030120 k( 206) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0030120 k( 207) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0030120 k( 208) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0030120 k( 209) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0030120 k( 210) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0030120 k( 211) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0030120 k( 212) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0030120 k( 213) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0030120 k( 214) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0030120 k( 215) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0030120 k( 216) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0030120 k( 217) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0030120 k( 218) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0030120 k( 219) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0030120 k( 220) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0030120 k( 221) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0030120 k( 222) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0030120 k( 223) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0030120 k( 224) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0030120 k( 225) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0030120 k( 226) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 228) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030120 k( 229) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030120 k( 230) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030120 k( 231) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030120 k( 232) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030120 k( 233) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030120 k( 234) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030120 k( 235) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030120 k( 236) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030120 k( 237) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030120 k( 238) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030120 k( 239) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030120 k( 240) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030120 k( 241) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030120 k( 242) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030120 k( 243) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030120 k( 244) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030120 k( 245) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 247) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030120 k( 248) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030120 k( 249) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030120 k( 250) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030120 k( 251) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030120 k( 252) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030120 k( 253) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030120 k( 254) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030120 k( 255) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030120 k( 256) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030120 k( 257) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030120 k( 258) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030120 k( 259) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030120 k( 260) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030120 k( 261) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030120 k( 262) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030120 k( 263) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030120 k( 264) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030120 k( 265) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030120 k( 266) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030120 k( 267) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030120 k( 268) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030120 k( 269) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030120 k( 270) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030120 k( 271) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030120 k( 272) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030120 k( 273) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030120 k( 274) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030120 k( 275) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030120 k( 276) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030120 k( 277) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030120 k( 278) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030120 k( 279) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030120 k( 280) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030120 k( 281) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 282) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 283) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0030120 k( 284) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0030120 k( 285) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0030120 k( 286) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0030120 k( 287) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0030120 k( 288) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0030120 k( 289) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0030120 k( 290) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0030120 k( 291) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0030120 k( 292) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0030120 k( 293) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0030120 k( 294) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0030120 k( 295) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0030120 k( 296) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0030120 k( 297) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0030120 k( 298) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0030120 k( 299) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0030120 k( 300) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0030120 k( 301) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0030120 k( 302) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0030120 k( 303) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0030120 k( 304) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0030120 k( 305) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0030120 k( 306) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0030120 k( 307) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0030120 k( 308) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0030120 k( 309) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0030120 k( 310) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0030120 k( 311) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0030120 k( 312) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0030120 k( 313) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 314) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 315) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030120 k( 316) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030120 k( 317) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030120 k( 318) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030120 k( 319) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030120 k( 320) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030120 k( 321) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030120 k( 322) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030120 k( 323) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030120 k( 324) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030120 k( 325) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030120 k( 326) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030120 k( 327) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030120 k( 328) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030120 k( 329) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030120 k( 330) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030120 k( 331) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030120 k( 332) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0000000 0.1100000), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0030120 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0030120 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0030120 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0030120 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0030120 k( 23) = ( 0.2200000 -0.0000000 0.2200000), wk = 0.0030120 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0030120 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0030120 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0030120 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0030120 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0030120 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0030120 k( 30) = ( 0.2900000 0.0000000 0.2900000), wk = 0.0030120 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0030120 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0030120 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0030120 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0030120 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0030120 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0030120 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0030120 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0030120 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0030120 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0030120 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0030120 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0030120 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0030120 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0030120 k( 45) = ( 0.4400000 -0.0000000 0.4400000), wk = 0.0030120 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0030120 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0030120 k( 48) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0030120 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0030120 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0030120 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030120 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030120 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030120 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030120 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030120 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030120 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030120 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030120 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030120 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030120 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030120 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030120 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030120 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030120 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030120 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030120 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030120 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030120 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030120 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030120 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030120 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030120 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030120 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030120 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030120 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030120 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030120 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030120 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030120 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030120 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030120 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030120 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030120 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030120 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030120 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030120 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030120 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030120 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030120 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030120 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030120 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0030120 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0030120 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0030120 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0030120 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0030120 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0030120 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0030120 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0030120 k( 106) = ( 0.3113207 0.3113208 0.6226415), wk = 0.0030120 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0030120 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0030120 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0030120 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0030120 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0030120 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0030120 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0030120 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0030120 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0030120 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0030120 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0030120 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0030120 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0030120 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0030120 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0030120 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0030120 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0030120 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0030120 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0030120 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0030120 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0030120 k( 128) = ( 0.1556604 0.1556604 0.3113208), wk = 0.0030120 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0030120 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0030120 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0030120 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0030120 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0030120 k( 134) = ( 0.1132076 0.1132076 0.2264151), wk = 0.0030120 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0030120 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0030120 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0030120 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0030120 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0030120 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0030120 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0030120 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0030120 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0030120 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0030120 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0030120 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0030120 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0030120 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0030120 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030120 k( 153) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030120 k( 154) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030120 k( 155) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030120 k( 156) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030120 k( 157) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030120 k( 158) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030120 k( 159) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030120 k( 160) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030120 k( 161) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030120 k( 162) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030120 k( 163) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030120 k( 164) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030120 k( 165) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030120 k( 166) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030120 k( 167) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030120 k( 168) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030120 k( 169) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030120 k( 170) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030120 k( 171) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030120 k( 172) = ( 0.2441860 0.2441860 0.2441861), wk = 0.0030120 k( 173) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030120 k( 174) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030120 k( 175) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030120 k( 176) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030120 k( 177) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030120 k( 178) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030120 k( 179) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030120 k( 180) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030120 k( 181) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030120 k( 182) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030120 k( 183) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030120 k( 184) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030120 k( 185) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030120 k( 186) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030120 k( 187) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030120 k( 188) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030120 k( 189) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030120 k( 190) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030120 k( 191) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030120 k( 192) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030120 k( 193) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030120 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 196) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0030120 k( 197) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0030120 k( 198) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0030120 k( 199) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0030120 k( 200) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0030120 k( 201) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0030120 k( 202) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0030120 k( 203) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0030120 k( 204) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0030120 k( 205) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0030120 k( 206) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0030120 k( 207) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0030120 k( 208) = ( 0.5524193 0.3951613 0.5524194), wk = 0.0030120 k( 209) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0030120 k( 210) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0030120 k( 211) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0030120 k( 212) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0030120 k( 213) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0030120 k( 214) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0030120 k( 215) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0030120 k( 216) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0030120 k( 217) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0030120 k( 218) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0030120 k( 219) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0030120 k( 220) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0030120 k( 221) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0030120 k( 222) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0030120 k( 223) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0030120 k( 224) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0030120 k( 225) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0030120 k( 226) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 228) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030120 k( 229) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030120 k( 230) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030120 k( 231) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030120 k( 232) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030120 k( 233) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030120 k( 234) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030120 k( 235) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030120 k( 236) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030120 k( 237) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030120 k( 238) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030120 k( 239) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030120 k( 240) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030120 k( 241) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030120 k( 242) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030120 k( 243) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030120 k( 244) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030120 k( 245) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 247) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030120 k( 248) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030120 k( 249) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030120 k( 250) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030120 k( 251) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030120 k( 252) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030120 k( 253) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030120 k( 254) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030120 k( 255) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030120 k( 256) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030120 k( 257) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030120 k( 258) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030120 k( 259) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030120 k( 260) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030120 k( 261) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030120 k( 262) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030120 k( 263) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030120 k( 264) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030120 k( 265) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030120 k( 266) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030120 k( 267) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030120 k( 268) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030120 k( 269) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030120 k( 270) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030120 k( 271) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030120 k( 272) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030120 k( 273) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030120 k( 274) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030120 k( 275) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030120 k( 276) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030120 k( 277) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030120 k( 278) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030120 k( 279) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030120 k( 280) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030120 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 283) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0030120 k( 284) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0030120 k( 285) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0030120 k( 286) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0030120 k( 287) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0030120 k( 288) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0030120 k( 289) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0030120 k( 290) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0030120 k( 291) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0030120 k( 292) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0030120 k( 293) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0030120 k( 294) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0030120 k( 295) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0030120 k( 296) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0030120 k( 297) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0030120 k( 298) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0030120 k( 299) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0030120 k( 300) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0030120 k( 301) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0030120 k( 302) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0030120 k( 303) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0030120 k( 304) = ( 0.4112903 0.4112903 0.6774194), wk = 0.0030120 k( 305) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0030120 k( 306) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0030120 k( 307) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0030120 k( 308) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0030120 k( 309) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0030120 k( 310) = ( 0.3870968 0.3870968 0.7258065), wk = 0.0030120 k( 311) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0030120 k( 312) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0030120 k( 313) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 314) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 315) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030120 k( 316) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030120 k( 317) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030120 k( 318) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030120 k( 319) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030120 k( 320) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030120 k( 321) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030120 k( 322) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030120 k( 323) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030120 k( 324) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030120 k( 325) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030120 k( 326) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030120 k( 327) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030120 k( 328) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030120 k( 329) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030120 k( 330) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030120 k( 331) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030120 k( 332) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 Dense grid: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 432, 20) NL pseudopotentials 0.32 Mb ( 216, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1724) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 432, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.06 Mb ( 96, 2, 20) The potential is recalculated from file : ./LiAl.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 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.6 secs Computing kpt #: 16 total cpu time spent up to now is 5.8 secs Computing kpt #: 17 total cpu time spent up to now is 6.1 secs Computing kpt #: 18 total cpu time spent up to now is 6.3 secs Computing kpt #: 19 total cpu time spent up to now is 6.6 secs Computing kpt #: 20 total cpu time spent up to now is 6.8 secs Computing kpt #: 21 total cpu time spent up to now is 7.0 secs Computing kpt #: 22 total cpu time spent up to now is 7.2 secs Computing kpt #: 23 total cpu time spent up to now is 7.5 secs Computing kpt #: 24 total cpu time spent up to now is 7.7 secs Computing kpt #: 25 total cpu time spent up to now is 7.9 secs Computing kpt #: 26 total cpu time spent up to now is 8.2 secs Computing kpt #: 27 total cpu time spent up to now is 8.4 secs Computing kpt #: 28 total cpu time spent up to now is 8.6 secs Computing kpt #: 29 total cpu time spent up to now is 8.8 secs Computing kpt #: 30 total cpu time spent up 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total cpu time spent up to now is 35.1 secs Computing kpt #: 140 total cpu time spent up to now is 35.4 secs Computing kpt #: 141 total cpu time spent up to now is 35.8 secs Computing kpt #: 142 total cpu time spent up to now is 36.0 secs Computing kpt #: 143 total cpu time spent up to now is 36.3 secs Computing kpt #: 144 total cpu time spent up to now is 36.5 secs Computing kpt #: 145 total cpu time spent up to now is 36.8 secs Computing kpt #: 146 total cpu time spent up to now is 37.0 secs Computing kpt #: 147 total cpu time spent up to now is 37.2 secs Computing kpt #: 148 total cpu time spent up to now is 37.5 secs Computing kpt #: 149 total cpu time spent up to now is 37.7 secs Computing kpt #: 150 total cpu time spent up to now is 37.9 secs Computing kpt #: 151 total cpu time spent up to now is 38.1 secs Computing kpt #: 152 total cpu time spent up to now is 38.4 secs Computing kpt #: 153 total cpu time spent up to now is 38.6 secs Computing kpt #: 154 total cpu time spent up 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total cpu time spent up to now is 48.3 secs Computing kpt #: 186 total cpu time spent up to now is 48.5 secs Computing kpt #: 187 total cpu time spent up to now is 48.7 secs Computing kpt #: 188 total cpu time spent up to now is 48.9 secs Computing kpt #: 189 total cpu time spent up to now is 49.1 secs Computing kpt #: 190 total cpu time spent up to now is 49.4 secs Computing kpt #: 191 total cpu time spent up to now is 49.6 secs Computing kpt #: 192 total cpu time spent up to now is 49.8 secs Computing kpt #: 193 total cpu time spent up to now is 50.0 secs Computing kpt #: 194 total cpu time spent up to now is 50.2 secs Computing kpt #: 195 total cpu time spent up to now is 50.4 secs Computing kpt #: 196 total cpu time spent up to now is 50.6 secs Computing kpt #: 197 total cpu time spent up to now is 50.8 secs Computing kpt #: 198 total cpu time spent up to now is 51.0 secs Computing kpt #: 199 total cpu time spent up to now is 51.3 secs Computing kpt #: 200 total cpu time spent up 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total cpu time spent up to now is 59.3 secs Computing kpt #: 232 total cpu time spent up to now is 59.5 secs Computing kpt #: 233 total cpu time spent up to now is 59.8 secs Computing kpt #: 234 total cpu time spent up to now is 60.0 secs Computing kpt #: 235 total cpu time spent up to now is 60.2 secs Computing kpt #: 236 total cpu time spent up to now is 60.5 secs Computing kpt #: 237 total cpu time spent up to now is 60.7 secs Computing kpt #: 238 total cpu time spent up to now is 60.9 secs Computing kpt #: 239 total cpu time spent up to now is 61.1 secs Computing kpt #: 240 total cpu time spent up to now is 61.3 secs Computing kpt #: 241 total cpu time spent up to now is 61.6 secs Computing kpt #: 242 total cpu time spent up to now is 61.8 secs Computing kpt #: 243 total cpu time spent up to now is 62.0 secs Computing kpt #: 244 total cpu time spent up to now is 62.2 secs Computing kpt #: 245 total cpu time spent up to now is 62.4 secs Computing kpt #: 246 total cpu time spent up to now is 62.6 secs Computing kpt #: 247 total cpu time spent up to now is 62.8 secs Computing kpt #: 248 total cpu time spent up to now is 63.0 secs Computing kpt #: 249 total cpu time spent up to now is 63.2 secs Computing kpt #: 250 total cpu time spent up to now is 63.5 secs Computing kpt #: 251 total cpu time spent up to now is 63.7 secs Computing kpt #: 252 total cpu time spent up to now is 63.9 secs Computing kpt #: 253 total cpu time spent up to now is 64.1 secs Computing kpt #: 254 total cpu time spent up to now is 64.4 secs Computing kpt #: 255 total cpu time spent up to now is 64.6 secs Computing kpt #: 256 total cpu time spent up to now is 64.8 secs Computing kpt #: 257 total cpu time spent up to now is 65.1 secs Computing kpt #: 258 total cpu time spent up to now is 65.3 secs Computing kpt #: 259 total cpu time spent up to now is 65.6 secs Computing kpt #: 260 total cpu time spent up to now is 65.8 secs Computing kpt #: 261 total cpu time spent up to now is 66.1 secs 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total cpu time spent up to now is 70.3 secs Computing kpt #: 278 total cpu time spent up to now is 70.5 secs Computing kpt #: 279 total cpu time spent up to now is 70.7 secs Computing kpt #: 280 total cpu time spent up to now is 70.9 secs Computing kpt #: 281 total cpu time spent up to now is 71.1 secs Computing kpt #: 282 total cpu time spent up to now is 71.3 secs Computing kpt #: 283 total cpu time spent up to now is 71.6 secs Computing kpt #: 284 total cpu time spent up to now is 71.8 secs Computing kpt #: 285 total cpu time spent up to now is 72.0 secs Computing kpt #: 286 total cpu time spent up to now is 72.2 secs Computing kpt #: 287 total cpu time spent up to now is 72.5 secs Computing kpt #: 288 total cpu time spent up to now is 72.7 secs Computing kpt #: 289 total cpu time spent up to now is 73.0 secs Computing kpt #: 290 total cpu time spent up to now is 73.2 secs Computing kpt #: 291 total cpu time spent up to now is 73.5 secs Computing kpt #: 292 total cpu time spent up to now is 73.8 secs Computing kpt #: 293 total cpu time spent up to now is 74.1 secs Computing kpt #: 294 total cpu time spent up to now is 74.3 secs Computing kpt #: 295 total cpu time spent up to now is 74.6 secs Computing kpt #: 296 total cpu time spent up to now is 74.8 secs Computing kpt #: 297 total cpu time spent up to now is 75.1 secs Computing kpt #: 298 total cpu time spent up to now is 75.3 secs Computing kpt #: 299 total cpu time spent up to now is 75.6 secs Computing kpt #: 300 total cpu time spent up to now is 75.8 secs Computing kpt #: 301 total cpu time spent up to now is 76.0 secs Computing kpt #: 302 total cpu time spent up to now is 76.3 secs Computing kpt #: 303 total cpu time spent up to now is 76.5 secs Computing kpt #: 304 total cpu time spent up to now is 76.8 secs Computing kpt #: 305 total cpu time spent up to now is 77.0 secs Computing kpt #: 306 total cpu time spent up to now is 77.2 secs Computing kpt #: 307 total cpu time spent up to now is 77.5 secs Computing kpt #: 308 total cpu time spent up to now is 77.7 secs Computing kpt #: 309 total cpu time spent up to now is 78.0 secs Computing kpt #: 310 total cpu time spent up to now is 78.2 secs Computing kpt #: 311 total cpu time spent up to now is 78.5 secs Computing kpt #: 312 total cpu time spent up to now is 78.8 secs Computing kpt #: 313 total cpu time spent up to now is 79.0 secs Computing kpt #: 314 total cpu time spent up to now is 79.3 secs Computing kpt #: 315 total cpu time spent up to now is 79.5 secs Computing kpt #: 316 total cpu time spent up to now is 79.8 secs Computing kpt #: 317 total cpu time spent up to now is 80.0 secs Computing kpt #: 318 total cpu time spent up to now is 80.3 secs Computing kpt #: 319 total cpu time spent up to now is 80.5 secs Computing kpt #: 320 total cpu time spent up to now is 80.8 secs Computing kpt #: 321 total cpu time spent up to now is 81.1 secs Computing kpt #: 322 total cpu time spent up to now is 81.3 secs Computing kpt #: 323 total cpu time spent up to now is 81.6 secs Computing kpt #: 324 total cpu time spent up to now is 81.9 secs Computing kpt #: 325 total cpu time spent up to now is 82.2 secs Computing kpt #: 326 total cpu time spent up to now is 82.5 secs Computing kpt #: 327 total cpu time spent up to now is 82.8 secs Computing kpt #: 328 total cpu time spent up to now is 83.1 secs Computing kpt #: 329 total cpu time spent up to now is 83.4 secs Computing kpt #: 330 total cpu time spent up to now is 83.7 secs Computing kpt #: 331 total cpu time spent up to now is 84.0 secs Computing kpt #: 332 total cpu time spent up to now is 84.3 secs ethr = 8.33E-08, avg # of iterations = 16.2 total cpu time spent up to now is 84.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -41.6266 -41.6266 -41.5889 -41.5889 -3.6001 -3.6001 5.5880 5.5880 5.6103 5.6103 5.6103 5.6103 6.0679 6.0679 6.0822 6.0822 6.0822 6.0822 7.8095 7.8095 k = 0.0100-0.0058 0.0082 ( 7779 PWs) bands (ev): -41.6266 -41.6266 -41.5889 -41.5889 -3.5989 -3.5989 5.5616 5.5616 5.5780 5.5780 5.5975 5.5975 6.0748 6.0748 6.1081 6.1081 6.1148 6.1148 7.8183 7.8183 k = 0.0200-0.0115 0.0163 ( 7763 PWs) bands (ev): -41.6265 -41.6265 -41.5889 -41.5889 -3.5953 -3.5953 5.4881 5.4881 5.4999 5.4999 5.5704 5.5704 6.0719 6.0719 6.1908 6.1908 6.1958 6.1958 7.8444 7.8444 k = 0.0300-0.0173 0.0245 ( 7763 PWs) bands (ev): -41.6265 -41.6265 -41.5889 -41.5889 -3.5893 -3.5893 5.3920 5.3920 5.4012 5.4012 5.5293 5.5293 6.0655 6.0655 6.2986 6.2986 6.3017 6.3017 7.8868 7.8868 k = 0.0400-0.0231 0.0327 ( 7763 PWs) bands (ev): -41.6264 -41.6264 -41.5890 -41.5890 -3.5810 -3.5810 5.2868 5.2868 5.2944 5.2944 5.4743 5.4743 6.0564 6.0564 6.4183 6.4183 6.4199 6.4199 7.9438 7.9438 k = 0.0500-0.0289 0.0408 ( 7755 PWs) bands (ev): -41.6263 -41.6263 -41.5891 -41.5891 -3.5702 -3.5702 5.1781 5.1781 5.1846 5.1846 5.4070 5.4070 6.0449 6.0449 6.5445 6.5445 6.5450 6.5450 8.0135 8.0135 k = 0.0600-0.0346 0.0490 ( 7747 PWs) bands (ev): -41.6262 -41.6262 -41.5892 -41.5892 -3.5571 -3.5571 5.0685 5.0685 5.0742 5.0742 5.3287 5.3287 6.0310 6.0310 6.6745 6.6745 6.6748 6.6748 8.0932 8.0932 k = 0.0700-0.0404 0.0572 ( 7739 PWs) bands (ev): -41.6261 -41.6261 -41.5893 -41.5893 -3.5416 -3.5416 4.9592 4.9592 4.9642 4.9642 5.2411 5.2411 6.0149 6.0149 6.8068 6.8068 6.8080 6.8080 8.1765 8.1765 k = 0.0800-0.0462 0.0653 ( 7743 PWs) bands (ev): -41.6260 -41.6260 -41.5894 -41.5894 -3.5237 -3.5237 4.8510 4.8510 4.8555 4.8555 5.1454 5.1454 5.9967 5.9967 6.9413 6.9413 6.9430 6.9430 8.1989 8.1989 k = 0.0900-0.0520 0.0735 ( 7743 PWs) bands (ev): -41.6258 -41.6258 -41.5896 -41.5896 -3.5034 -3.5034 4.7442 4.7442 4.7484 4.7484 5.0427 5.0427 5.9766 5.9766 7.0771 7.0771 7.0795 7.0795 8.0598 8.0598 k = 0.1000-0.0577 0.0816 ( 7743 PWs) bands (ev): -41.6256 -41.6256 -41.5898 -41.5898 -3.4807 -3.4807 4.6393 4.6393 4.6431 4.6431 4.9338 4.9338 5.9547 5.9547 7.2138 7.2138 7.2168 7.2168 7.8986 7.8986 k = 0.1100-0.0635 0.0898 ( 7743 PWs) bands (ev): -41.6254 -41.6254 -41.5899 -41.5899 -3.4556 -3.4556 4.5363 4.5363 4.5399 4.5399 4.8195 4.8195 5.9311 5.9311 7.3511 7.3511 7.3547 7.3547 7.7389 7.7389 k = 0.1200-0.0693 0.0980 ( 7731 PWs) bands (ev): -41.6252 -41.6252 -41.5901 -41.5901 -3.4282 -3.4282 4.4355 4.4355 4.4388 4.4388 4.7003 4.7003 5.9062 5.9062 7.4884 7.4884 7.4926 7.4926 7.5836 7.5836 k = 0.1300-0.0751 0.1061 ( 7719 PWs) bands (ev): -41.6250 -41.6250 -41.5904 -41.5904 -3.3983 -3.3983 4.3368 4.3368 4.3399 4.3399 4.5768 4.5768 5.8799 5.8799 7.4332 7.4332 7.6255 7.6255 7.6302 7.6302 k = 0.1400-0.0808 0.1143 ( 7715 PWs) bands (ev): -41.6247 -41.6247 -41.5906 -41.5906 -3.3661 -3.3661 4.2404 4.2404 4.2434 4.2434 4.4493 4.4493 5.8525 5.8525 7.2885 7.2885 7.7619 7.7619 7.7671 7.7671 k = 0.1500-0.0866 0.1225 ( 7715 PWs) bands (ev): -41.6244 -41.6244 -41.5909 -41.5909 -3.3314 -3.3314 4.1464 4.1464 4.1492 4.1492 4.3182 4.3182 5.8242 5.8242 7.1496 7.1496 7.8972 7.8972 7.9030 7.9030 k = 0.1600-0.0924 0.1306 ( 7723 PWs) bands (ev): -41.6242 -41.6242 -41.5911 -41.5911 -3.2944 -3.2944 4.0548 4.0548 4.0574 4.0574 4.1839 4.1839 5.7951 5.7951 7.0164 7.0164 8.0311 8.0311 8.0375 8.0375 k = 0.1700-0.0981 0.1388 ( 7723 PWs) bands (ev): -41.6239 -41.6239 -41.5914 -41.5914 -3.2549 -3.2549 3.9655 3.9655 3.9681 3.9681 4.0467 4.0467 5.7653 5.7653 6.8892 6.8892 8.1632 8.1632 8.1702 8.1702 k = 0.1800-0.1039 0.1470 ( 7715 PWs) bands (ev): -41.6236 -41.6236 -41.5917 -41.5917 -3.2131 -3.2131 3.8781 3.8781 3.8813 3.8813 3.9074 3.9074 5.7351 5.7351 6.7679 6.7679 8.2933 8.2933 8.3009 8.3009 k = 0.1900-0.1097 0.1551 ( 7707 PWs) bands (ev): -41.6232 -41.6232 -41.5920 -41.5920 -3.1689 -3.1689 3.7630 3.7630 3.7960 3.7960 3.7970 3.7970 5.7045 5.7045 6.6523 6.6523 8.4211 8.4211 8.4292 8.4292 k = 0.2000-0.1155 0.1633 ( 7707 PWs) bands (ev): -41.6229 -41.6229 -41.5924 -41.5924 -3.1222 -3.1222 3.6191 3.6191 3.7137 3.7137 3.7153 3.7153 5.6738 5.6738 6.5424 6.5424 8.5465 8.5465 8.5552 8.5552 k = 0.2100-0.1212 0.1715 ( 7703 PWs) bands (ev): -41.6225 -41.6225 -41.5927 -41.5927 -3.0732 -3.0732 3.4730 3.4730 3.6345 3.6345 3.6361 3.6361 5.6430 5.6430 6.4381 6.4381 8.6694 8.6694 8.6786 8.6786 k = 0.2200-0.1270 0.1796 ( 7711 PWs) bands (ev): -41.6221 -41.6221 -41.5931 -41.5931 -3.0218 -3.0218 3.3253 3.3253 3.5580 3.5580 3.5595 3.5595 5.6123 5.6123 6.3392 6.3392 8.7898 8.7898 8.7994 8.7994 k = 0.2300-0.1328 0.1878 ( 7707 PWs) bands (ev): -41.6218 -41.6218 -41.5935 -41.5935 -2.9679 -2.9679 3.1763 3.1763 3.4840 3.4840 3.4855 3.4855 5.5817 5.5817 6.2456 6.2456 8.9078 8.9078 8.9179 8.9179 k = 0.2400-0.1386 0.1960 ( 7715 PWs) bands (ev): -41.6214 -41.6214 -41.5939 -41.5939 -2.9117 -2.9117 3.0264 3.0264 3.4127 3.4127 3.4141 3.4141 5.5515 5.5515 6.1570 6.1570 9.0236 9.0236 9.0340 9.0340 k = 0.2500-0.1443 0.2041 ( 7715 PWs) bands (ev): -41.6209 -41.6209 -41.5943 -41.5943 -2.8531 -2.8531 2.8757 2.8757 3.3440 3.3440 3.3454 3.3454 5.5216 5.5216 6.0732 6.0732 9.1374 9.1374 9.1482 9.1482 k = 0.2600-0.1501 0.2123 ( 7715 PWs) bands (ev): -41.6205 -41.6205 -41.5947 -41.5947 -2.7921 -2.7921 2.7246 2.7246 3.2780 3.2780 3.2792 3.2792 5.4923 5.4923 5.9942 5.9942 9.2495 9.2495 9.2605 9.2605 k = 0.2700-0.1559 0.2205 ( 7728 PWs) bands (ev): -41.6201 -41.6201 -41.5951 -41.5951 -2.7287 -2.7287 2.5733 2.5733 3.2145 3.2145 3.2158 3.2158 5.4635 5.4635 5.9196 5.9196 9.3601 9.3601 9.3714 9.3714 k = 0.2800-0.1617 0.2286 ( 7728 PWs) bands (ev): -41.6196 -41.6196 -41.5956 -41.5956 -2.6628 -2.6628 2.4219 2.4219 3.1538 3.1538 3.1549 3.1549 5.4354 5.4354 5.8494 5.8494 9.4697 9.4697 9.4812 9.4812 k = 0.2900-0.1674 0.2368 ( 7732 PWs) bands (ev): -41.6191 -41.6191 -41.5960 -41.5960 -2.5946 -2.5946 2.2708 2.2708 3.0957 3.0957 3.0967 3.0967 5.4082 5.4082 5.7833 5.7833 9.5786 9.5786 9.5903 9.5903 k = 0.3000-0.1732 0.2449 ( 7736 PWs) bands (ev): -41.6187 -41.6187 -41.5965 -41.5965 -2.5240 -2.5240 2.1201 2.1201 3.0402 3.0402 3.0412 3.0412 5.3817 5.3817 5.7212 5.7212 9.6870 9.6870 9.6988 9.6988 k = 0.3100-0.1790 0.2531 ( 7740 PWs) bands (ev): -41.6182 -41.6182 -41.5970 -41.5970 -2.4510 -2.4510 1.9700 1.9700 2.9874 2.9874 2.9884 2.9884 5.3562 5.3562 5.6629 5.6629 9.7953 9.7953 9.8072 9.8072 k = 0.3200-0.1848 0.2613 ( 7748 PWs) bands (ev): -41.6177 -41.6177 -41.5975 -41.5975 -2.3756 -2.3756 1.8206 1.8206 2.9373 2.9373 2.9382 2.9382 5.3317 5.3317 5.6083 5.6083 9.9037 9.9037 9.9157 9.9157 k = 0.3300-0.1905 0.2694 ( 7748 PWs) bands (ev): -41.6172 -41.6172 -41.5980 -41.5980 -2.2978 -2.2978 1.6721 1.6721 2.8899 2.8899 2.8908 2.8908 5.3083 5.3083 5.5573 5.5573 10.0126 10.0126 10.0246 10.0246 k = 0.3400-0.1963 0.2776 ( 7752 PWs) bands (ev): -41.6167 -41.6167 -41.5985 -41.5985 -2.2177 -2.2177 1.5246 1.5246 2.8452 2.8452 2.8460 2.8460 5.2860 5.2860 5.5096 5.5096 10.1220 10.1220 10.1341 10.1341 k = 0.3500-0.2021 0.2858 ( 7752 PWs) bands (ev): -41.6161 -41.6161 -41.5990 -41.5990 -2.1351 -2.1351 1.3783 1.3783 2.8032 2.8032 2.8039 2.8039 5.2649 5.2649 5.4653 5.4653 10.2323 10.2323 10.2444 10.2444 k = 0.3600-0.2078 0.2939 ( 7744 PWs) bands (ev): -41.6156 -41.6156 -41.5995 -41.5995 -2.0502 -2.0502 1.2333 1.2333 2.7638 2.7638 2.7645 2.7645 5.2451 5.2451 5.4241 5.4241 10.3437 10.3437 10.3557 10.3557 k = 0.3700-0.2136 0.3021 ( 7748 PWs) bands (ev): -41.6150 -41.6150 -41.6001 -41.6001 -1.9629 -1.9629 1.0897 1.0897 2.7272 2.7272 2.7278 2.7278 5.2266 5.2266 5.3860 5.3860 10.4562 10.4562 10.4682 10.4682 k = 0.3800-0.2194 0.3103 ( 7748 PWs) bands (ev): -41.6145 -41.6145 -41.6006 -41.6006 -1.8733 -1.8733 0.9476 0.9476 2.6933 2.6933 2.6938 2.6938 5.2095 5.2095 5.3509 5.3509 10.5700 10.5700 10.5820 10.5820 k = 0.3900-0.2252 0.3184 ( 7748 PWs) bands (ev): -41.6139 -41.6139 -41.6012 -41.6012 -1.7813 -1.7813 0.8070 0.8070 2.6620 2.6620 2.6625 2.6625 5.1938 5.1938 5.3186 5.3186 10.6853 10.6853 10.6973 10.6973 k = 0.4000-0.2309 0.3266 ( 7740 PWs) bands (ev): -41.6134 -41.6134 -41.6017 -41.6017 -1.6869 -1.6869 0.6681 0.6681 2.6335 2.6335 2.6340 2.6340 5.1796 5.1796 5.2891 5.2891 10.8021 10.8021 10.8141 10.8141 k = 0.4100-0.2367 0.3348 ( 7732 PWs) bands (ev): -41.6128 -41.6128 -41.6023 -41.6023 -1.5902 -1.5902 0.5310 0.5310 2.6077 2.6077 2.6081 2.6081 5.1670 5.1670 5.2623 5.2623 10.9206 10.9206 10.9325 10.9325 k = 0.4200-0.2425 0.3429 ( 7732 PWs) bands (ev): -41.6122 -41.6122 -41.6028 -41.6028 -1.4912 -1.4912 0.3956 0.3956 2.5846 2.5846 2.5850 2.5850 5.1559 5.1559 5.2381 5.2381 11.0408 11.0408 11.0526 11.0526 k = 0.4300-0.2483 0.3511 ( 7752 PWs) bands (ev): -41.6117 -41.6117 -41.6034 -41.6034 -1.3899 -1.3899 0.2620 0.2620 2.5642 2.5642 2.5646 2.5646 5.1465 5.1465 5.2165 5.2165 11.1627 11.1627 11.1744 11.1744 k = 0.4400-0.2540 0.3593 ( 7760 PWs) bands (ev): -41.6111 -41.6111 -41.6040 -41.6040 -1.2863 -1.2863 0.1304 0.1304 2.5466 2.5466 2.5468 2.5468 5.1388 5.1388 5.1974 5.1974 11.2864 11.2864 11.2980 11.2980 k = 0.4500-0.2598 0.3674 ( 7768 PWs) bands (ev): -41.6105 -41.6105 -41.6046 -41.6046 -1.1803 -1.1803 0.0007 0.0007 2.5316 2.5316 2.5319 2.5319 5.1328 5.1328 5.1807 5.1807 11.4118 11.4118 11.4234 11.4234 k = 0.4600-0.2656 0.3756 ( 7756 PWs) bands (ev): -41.6099 -41.6099 -41.6052 -41.6052 -1.0721 -1.0721 -0.1269 -0.1269 2.5194 2.5194 2.5196 2.5196 5.1287 5.1287 5.1663 5.1663 11.5391 11.5391 11.5505 11.5505 k = 0.4700-0.2714 0.3838 ( 7756 PWs) bands (ev): -41.6093 -41.6093 -41.6058 -41.6058 -0.9616 -0.9616 -0.2526 -0.2526 2.5099 2.5099 2.5100 2.5100 5.1264 5.1264 5.1542 5.1542 11.6679 11.6679 11.6792 11.6792 k = 0.4800-0.2771 0.3919 ( 7760 PWs) bands (ev): -41.6087 -41.6087 -41.6064 -41.6064 -0.8489 -0.8489 -0.3761 -0.3761 2.5031 2.5031 2.5032 2.5032 5.1260 5.1260 5.1443 5.1443 11.7979 11.7979 11.8090 11.8090 k = 0.4900-0.2829 0.4001 ( 7768 PWs) bands (ev): -41.6081 -41.6081 -41.6070 -41.6070 -0.7340 -0.7340 -0.4976 -0.4976 2.4991 2.4991 2.4991 2.4991 5.1275 5.1275 5.1366 5.1366 11.9272 11.9272 11.9377 11.9377 k = 0.5000-0.2887 0.4082 ( 7768 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6169 -0.6169 -0.6169 -0.6169 2.4977 2.4977 2.4977 2.4977 5.1310 5.1310 5.1310 5.1310 12.0265 12.0265 12.0265 12.0265 k = 0.5000-0.2887 0.4082 ( 7768 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6169 -0.6169 -0.6169 -0.6169 2.4977 2.4977 2.4977 2.4977 5.1310 5.1310 5.1310 5.1310 12.0265 12.0265 12.0265 12.0265 k = 0.5000-0.2771 0.4164 ( 7768 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6166 -0.6166 -0.6164 -0.6164 2.4942 2.4942 2.4946 2.4946 5.1373 5.1373 5.1375 5.1375 12.0138 12.0138 12.0143 12.0143 k = 0.5000-0.2656 0.4246 ( 7756 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6155 -0.6155 -0.6152 -0.6152 2.4843 2.4843 2.4851 2.4851 5.1562 5.1562 5.1567 5.1567 11.9645 11.9645 11.9650 11.9650 k = 0.5000-0.2540 0.4327 ( 7756 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6136 -0.6136 -0.6132 -0.6132 2.4682 2.4682 2.4695 2.4695 5.1875 5.1875 5.1882 5.1882 11.8705 11.8705 11.8706 11.8706 k = 0.5000-0.2425 0.4409 ( 7758 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6110 -0.6110 -0.6104 -0.6104 2.4466 2.4466 2.4482 2.4482 5.2306 5.2306 5.2315 5.2315 11.7430 11.7430 11.7432 11.7432 k = 0.5000-0.2309 0.4491 ( 7762 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6077 -0.6077 -0.6069 -0.6069 2.4200 2.4200 2.4221 2.4221 5.2848 5.2848 5.2860 5.2860 11.5935 11.5935 11.5939 11.5939 k = 0.5000-0.2194 0.4572 ( 7758 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6037 -0.6037 -0.6028 -0.6028 2.3893 2.3893 2.3917 2.3917 5.3495 5.3495 5.3509 5.3509 11.4292 11.4292 11.4298 11.4298 k = 0.5000-0.2078 0.4654 ( 7754 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5991 -0.5991 -0.5981 -0.5981 2.3553 2.3553 2.3580 2.3580 5.4239 5.4239 5.4254 5.4254 11.2549 11.2549 11.2556 11.2556 k = 0.5000-0.1963 0.4736 ( 7746 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5939 -0.5939 -0.5927 -0.5927 2.3187 2.3187 2.3217 2.3217 5.5071 5.5071 5.5088 5.5088 11.0739 11.0739 11.0747 11.0747 k = 0.5000-0.1848 0.4817 ( 7744 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5883 -0.5883 -0.5869 -0.5869 2.2803 2.2803 2.2836 2.2836 5.5985 5.5985 5.6002 5.6002 10.8885 10.8885 10.8893 10.8893 k = 0.5000-0.1732 0.4899 ( 7734 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5822 -0.5822 -0.5807 -0.5807 2.2409 2.2409 2.2444 2.2444 5.6972 5.6972 5.6991 5.6991 10.7004 10.7004 10.7012 10.7012 k = 0.5000-0.1617 0.4981 ( 7742 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5758 -0.5758 -0.5742 -0.5742 2.2011 2.2011 2.2048 2.2048 5.8027 5.8027 5.8047 5.8047 10.5107 10.5107 10.5116 10.5116 k = 0.5000-0.1501 0.5062 ( 7740 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5691 -0.5691 -0.5674 -0.5674 2.1615 2.1615 2.1655 2.1655 5.9143 5.9143 5.9164 5.9164 10.3204 10.3204 10.3214 10.3214 k = 0.5000-0.1386 0.5144 ( 7746 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5623 -0.5623 -0.5604 -0.5604 2.1228 2.1228 2.1269 2.1269 6.0315 6.0315 6.0336 6.0336 10.1304 10.1304 10.1313 10.1313 k = 0.5000-0.1270 0.5226 ( 7748 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5555 -0.5555 -0.5535 -0.5535 2.0853 2.0853 2.0896 2.0896 6.1536 6.1536 6.1558 6.1558 9.9412 9.9412 9.9422 9.9422 k = 0.5000-0.1155 0.5307 ( 7748 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5487 -0.5487 -0.5466 -0.5466 2.0496 2.0496 2.0541 2.0541 6.2802 6.2802 6.2825 6.2825 9.7535 9.7535 9.7544 9.7544 k = 0.5000-0.1039 0.5389 ( 7744 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5421 -0.5421 -0.5399 -0.5399 2.0161 2.0161 2.0208 2.0208 6.4107 6.4107 6.4130 6.4130 9.5678 9.5678 9.5687 9.5687 k = 0.5000-0.0924 0.5471 ( 7748 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5358 -0.5358 -0.5335 -0.5335 1.9851 1.9851 1.9900 1.9900 6.5444 6.5444 6.5467 6.5467 9.3848 9.3848 9.3857 9.3857 k = 0.5000-0.0808 0.5552 ( 7732 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5300 -0.5300 -0.5275 -0.5275 1.9570 1.9570 1.9620 1.9620 6.6805 6.6805 6.6829 6.6829 9.2051 9.2051 9.2060 9.2060 k = 0.5000-0.0693 0.5634 ( 7732 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5246 -0.5246 -0.5221 -0.5221 1.9321 1.9321 1.9372 1.9372 6.8180 6.8180 6.8205 6.8205 9.0300 9.0300 9.0308 9.0308 k = 0.5000-0.0577 0.5715 ( 7736 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5199 -0.5199 -0.5173 -0.5173 1.9106 1.9106 1.9157 1.9157 6.9555 6.9555 6.9580 6.9580 8.8608 8.8608 8.8616 8.8616 k = 0.5000-0.0462 0.5797 ( 7734 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5159 -0.5159 -0.5132 -0.5132 1.8927 1.8927 1.8979 1.8979 7.0903 7.0903 7.0930 7.0930 8.7000 8.7000 8.7007 8.7007 k = 0.5000-0.0346 0.5879 ( 7742 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5127 -0.5127 -0.5099 -0.5099 1.8785 1.8785 1.8838 1.8838 7.2180 7.2180 7.2209 7.2209 8.5520 8.5520 8.5525 8.5525 k = 0.5000-0.0231 0.5960 ( 7732 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5103 -0.5103 -0.5076 -0.5076 1.8683 1.8683 1.8737 1.8737 7.3306 7.3306 7.3337 7.3337 8.4251 8.4251 8.4253 8.4253 k = 0.5000-0.0115 0.6042 ( 7728 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5089 -0.5089 -0.5061 -0.5061 1.8622 1.8622 1.8676 1.8676 7.4131 7.4131 7.4165 7.4165 8.3340 8.3340 8.3340 8.3340 k = 0.5000-0.0000 0.6124 ( 7692 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5084 -0.5084 -0.5056 -0.5056 1.8601 1.8601 1.8655 1.8655 7.4445 7.4445 7.4480 7.4480 8.2996 8.2996 8.2997 8.2997 k = 0.5000-0.0000 0.6124 ( 7692 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5084 -0.5084 -0.5056 -0.5056 1.8601 1.8601 1.8655 1.8655 7.4445 7.4445 7.4480 7.4480 8.2996 8.2996 8.2997 8.2997 k = 0.4931 0.0120 0.6124 ( 7727 PWs) bands (ev): -41.6078 -41.6078 -41.6072 -41.6072 -0.5551 -0.5551 -0.4599 -0.4599 1.8312 1.8312 1.8989 1.8989 7.3702 7.3702 7.4888 7.4888 8.2898 8.2898 8.3476 8.3476 k = 0.4861 0.0241 0.6124 ( 7737 PWs) bands (ev): -41.6081 -41.6081 -41.6070 -41.6070 -0.6003 -0.6003 -0.4173 -0.4173 1.8014 1.8014 1.9422 1.9422 7.2488 7.2488 7.5211 7.5211 8.3313 8.3313 8.4093 8.4093 k = 0.4792 0.0361 0.6124 ( 7733 PWs) bands (ev): -41.6083 -41.6083 -41.6067 -41.6067 -0.6429 -0.6429 -0.3792 -0.3792 1.7733 1.7733 1.9926 1.9926 7.1009 7.1009 7.5440 7.5440 8.4053 8.4053 8.4837 8.4837 k = 0.4722 0.0481 0.6124 ( 7732 PWs) bands (ev): -41.6086 -41.6086 -41.6065 -41.6065 -0.6827 -0.6827 -0.3455 -0.3455 1.7468 1.7468 2.0497 2.0497 6.9400 6.9400 7.5591 7.5591 8.4986 8.4986 8.5690 8.5690 k = 0.4653 0.0601 0.6124 ( 7729 PWs) bands (ev): -41.6088 -41.6088 -41.6062 -41.6062 -0.7198 -0.7198 -0.3161 -0.3161 1.7221 1.7221 2.1130 2.1130 6.7740 6.7740 7.5682 7.5682 8.6036 8.6036 8.6633 8.6633 k = 0.4583 0.0722 0.6124 ( 7726 PWs) bands (ev): -41.6090 -41.6090 -41.6060 -41.6060 -0.7542 -0.7542 -0.2907 -0.2907 1.6991 1.6991 2.1817 2.1817 6.6072 6.6072 7.5728 7.5728 8.7161 8.7161 8.7647 8.7647 k = 0.4514 0.0842 0.6124 ( 7730 PWs) bands (ev): -41.6092 -41.6092 -41.6058 -41.6058 -0.7858 -0.7858 -0.2689 -0.2689 1.6779 1.6779 2.2549 2.2549 6.4425 6.4425 7.5742 7.5742 8.8336 8.8336 8.8718 8.8718 k = 0.4444 0.0962 0.6124 ( 7726 PWs) bands (ev): -41.6094 -41.6094 -41.6057 -41.6057 -0.8147 -0.8147 -0.2505 -0.2505 1.6585 1.6585 2.3317 2.3317 6.2819 6.2819 7.5734 7.5734 8.9546 8.9546 8.9830 8.9830 k = 0.4375 0.1083 0.6124 ( 7724 PWs) bands (ev): -41.6096 -41.6096 -41.6055 -41.6055 -0.8408 -0.8408 -0.2351 -0.2351 1.6408 1.6408 2.4108 2.4108 6.1269 6.1269 7.5713 7.5713 9.0777 9.0777 9.0972 9.0972 k = 0.4306 0.1203 0.6124 ( 7732 PWs) bands (ev): -41.6097 -41.6097 -41.6053 -41.6053 -0.8642 -0.8642 -0.2223 -0.2223 1.6250 1.6250 2.4909 2.4909 5.9793 5.9793 7.5683 7.5683 9.2020 9.2020 9.2132 9.2132 k = 0.4236 0.1323 0.6124 ( 7736 PWs) bands (ev): -41.6099 -41.6099 -41.6052 -41.6052 -0.8849 -0.8849 -0.2118 -0.2118 1.6111 1.6111 2.5702 2.5702 5.8407 5.8407 7.5650 7.5650 9.3262 9.3262 9.3298 9.3298 k = 0.4167 0.1443 0.6124 ( 7723 PWs) bands (ev): -41.6100 -41.6100 -41.6051 -41.6051 -0.9028 -0.9028 -0.2033 -0.2033 1.5989 1.5989 2.6469 2.6469 5.7129 5.7129 7.5617 7.5617 9.4452 9.4452 9.4491 9.4491 k = 0.4097 0.1564 0.6124 ( 7737 PWs) bands (ev): -41.6101 -41.6101 -41.6050 -41.6050 -0.9179 -0.9179 -0.1967 -0.1967 1.5887 1.5887 2.7187 2.7187 5.5981 5.5981 7.5585 7.5585 9.5578 9.5578 9.5684 9.5684 k = 0.4028 0.1684 0.6124 ( 7728 PWs) bands (ev): -41.6102 -41.6102 -41.6049 -41.6049 -0.9303 -0.9303 -0.1915 -0.1915 1.5802 1.5802 2.7832 2.7832 5.4987 5.4987 7.5557 7.5557 9.6647 9.6647 9.6814 9.6814 k = 0.3958 0.1804 0.6124 ( 7724 PWs) bands (ev): -41.6102 -41.6102 -41.6048 -41.6048 -0.9399 -0.9399 -0.1877 -0.1877 1.5737 1.5737 2.8374 2.8374 5.4174 5.4174 7.5534 7.5534 9.7614 9.7614 9.7835 9.7835 k = 0.3889 0.1925 0.6124 ( 7732 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9468 -0.9468 -0.1850 -0.1850 1.5690 1.5690 2.8788 2.8788 5.3567 5.3567 7.5517 7.5517 9.8416 9.8416 9.8679 9.8679 k = 0.3819 0.2045 0.6124 ( 7743 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9510 -0.9510 -0.1835 -0.1835 1.5662 1.5662 2.9047 2.9047 5.3192 5.3192 7.5507 7.5507 9.8963 9.8963 9.9253 9.9253 k = 0.3750 0.2165 0.6124 ( 7728 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9523 -0.9523 -0.1830 -0.1830 1.5653 1.5653 2.9136 2.9136 5.3065 5.3065 7.5503 7.5503 9.9159 9.9159 9.9459 9.9459 k = 0.3750 0.2165 0.6124 ( 7728 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9523 -0.9523 -0.1830 -0.1830 1.5653 1.5653 2.9136 2.9136 5.3065 5.3065 7.5503 7.5503 9.9159 9.9159 9.9459 9.9459 k = 0.3679 0.2124 0.6008 ( 7740 PWs) bands (ev): -41.6106 -41.6106 -41.6045 -41.6045 -1.0041 -1.0041 -0.1326 -0.1326 1.5409 1.5409 2.9617 2.9617 5.3274 5.3274 7.7586 7.7586 9.7764 9.7764 9.8117 9.8117 k = 0.3608 0.2083 0.5893 ( 7734 PWs) bands (ev): -41.6109 -41.6109 -41.6042 -41.6042 -1.0599 -1.0599 -0.0795 -0.0795 1.5240 1.5240 3.0123 3.0123 5.3495 5.3495 7.9701 7.9701 9.6390 9.6390 9.6797 9.6797 k = 0.3538 0.2043 0.5777 ( 7732 PWs) bands (ev): -41.6112 -41.6112 -41.6038 -41.6038 -1.1194 -1.1194 -0.0237 -0.0237 1.5142 1.5142 3.0655 3.0655 5.3728 5.3728 8.1844 8.1844 9.5037 9.5037 9.5499 9.5499 k = 0.3467 0.2002 0.5662 ( 7724 PWs) bands (ev): -41.6116 -41.6116 -41.6035 -41.6035 -1.1823 -1.1823 0.0349 0.0349 1.5115 1.5115 3.1212 3.1212 5.3974 5.3974 8.4007 8.4007 9.3707 9.3707 9.4223 9.4223 k = 0.3396 0.1961 0.5546 ( 7704 PWs) bands (ev): -41.6119 -41.6119 -41.6031 -41.6031 -1.2483 -1.2483 0.0962 0.0962 1.5156 1.5156 3.1793 3.1793 5.4233 5.4233 8.6182 8.6182 9.2400 9.2400 9.2972 9.2972 k = 0.3325 0.1920 0.5430 ( 7696 PWs) bands (ev): -41.6123 -41.6123 -41.6028 -41.6028 -1.3169 -1.3169 0.1602 0.1602 1.5263 1.5263 3.2400 3.2400 5.4504 5.4504 8.8352 8.8352 9.1117 9.1117 9.1747 9.1747 k = 0.3255 0.1879 0.5315 ( 7712 PWs) bands (ev): -41.6126 -41.6126 -41.6024 -41.6024 -1.3878 -1.3878 0.2269 0.2269 1.5431 1.5431 3.3031 3.3031 5.4787 5.4787 8.9857 8.9857 9.0485 9.0485 9.0551 9.0551 k = 0.3184 0.1838 0.5199 ( 7716 PWs) bands (ev): -41.6130 -41.6130 -41.6020 -41.6020 -1.4605 -1.4605 0.2963 0.2963 1.5659 1.5659 3.3685 3.3685 5.5083 5.5083 8.8623 8.8623 8.9374 8.9374 9.2526 9.2526 k = 0.3113 0.1797 0.5084 ( 7712 PWs) bands (ev): -41.6134 -41.6134 -41.6017 -41.6017 -1.5346 -1.5346 0.3684 0.3684 1.5942 1.5942 3.4364 3.4364 5.5392 5.5392 8.7414 8.7414 8.8229 8.8229 9.4322 9.4322 k = 0.3042 0.1757 0.4968 ( 7720 PWs) bands (ev): -41.6138 -41.6138 -41.6013 -41.6013 -1.6098 -1.6098 0.4432 0.4432 1.6277 1.6277 3.5066 3.5066 5.5713 5.5713 8.6230 8.6230 8.7112 8.7112 9.5584 9.5584 k = 0.2972 0.1716 0.4853 ( 7734 PWs) bands (ev): -41.6142 -41.6142 -41.6009 -41.6009 -1.6857 -1.6857 0.5207 0.5207 1.6663 1.6663 3.5790 3.5790 5.6046 5.6046 8.5071 8.5071 8.6025 8.6025 9.6040 9.6040 k = 0.2901 0.1675 0.4737 ( 7704 PWs) bands (ev): -41.6146 -41.6146 -41.6005 -41.6005 -1.7620 -1.7620 0.6008 0.6008 1.7095 1.7095 3.6536 3.6536 5.6391 5.6391 8.3938 8.3938 8.4968 8.4968 9.5850 9.5850 k = 0.2830 0.1634 0.4622 ( 7704 PWs) bands (ev): -41.6150 -41.6150 -41.6001 -41.6001 -1.8384 -1.8384 0.6836 0.6836 1.7571 1.7571 3.7304 3.7304 5.6748 5.6748 8.2831 8.2831 8.3943 8.3943 9.5334 9.5334 k = 0.2759 0.1593 0.4506 ( 7706 PWs) bands (ev): -41.6154 -41.6154 -41.5996 -41.5996 -1.9147 -1.9147 0.7690 0.7690 1.8090 1.8090 3.8092 3.8092 5.7117 5.7117 8.1750 8.1750 8.2949 8.2949 9.4671 9.4671 k = 0.2689 0.1552 0.4391 ( 7710 PWs) bands (ev): -41.6159 -41.6159 -41.5992 -41.5992 -1.9906 -1.9906 0.8571 0.8571 1.8648 1.8648 3.8901 3.8901 5.7497 5.7497 8.0695 8.0695 8.1989 8.1989 9.3940 9.3940 k = 0.2618 0.1511 0.4275 ( 7710 PWs) bands (ev): -41.6163 -41.6163 -41.5988 -41.5988 -2.0659 -2.0659 0.9478 0.9478 1.9245 1.9245 3.9727 3.9727 5.7888 5.7888 7.9667 7.9667 8.1063 8.1063 9.3175 9.3175 k = 0.2547 0.1471 0.4160 ( 7722 PWs) bands (ev): -41.6167 -41.6167 -41.5984 -41.5984 -2.1404 -2.1404 1.0412 1.0412 1.9878 1.9878 4.0572 4.0572 5.8289 5.8289 7.8665 7.8665 8.0173 8.0173 9.2392 9.2392 k = 0.2476 0.1430 0.4044 ( 7722 PWs) bands (ev): -41.6171 -41.6171 -41.5980 -41.5980 -2.2139 -2.2139 1.1371 1.1371 2.0545 2.0545 4.1432 4.1432 5.8700 5.8700 7.7690 7.7690 7.9321 7.9321 9.1601 9.1601 k = 0.2406 0.1389 0.3928 ( 7718 PWs) bands (ev): -41.6176 -41.6176 -41.5976 -41.5976 -2.2864 -2.2864 1.2356 1.2356 2.1246 2.1246 4.2306 4.2306 5.9120 5.9120 7.6742 7.6742 7.8508 7.8508 9.0807 9.0807 k = 0.2335 0.1348 0.3813 ( 7726 PWs) bands (ev): -41.6180 -41.6180 -41.5972 -41.5972 -2.3576 -2.3576 1.3367 1.3367 2.1979 2.1979 4.3193 4.3193 5.9548 5.9548 7.5820 7.5820 7.7736 7.7736 9.0013 9.0013 k = 0.2264 0.1307 0.3697 ( 7732 PWs) bands (ev): -41.6184 -41.6184 -41.5968 -41.5968 -2.4274 -2.4274 1.4404 1.4404 2.2743 2.2743 4.4089 4.4089 5.9983 5.9983 7.4926 7.4926 7.7007 7.7007 8.9220 8.9220 k = 0.2193 0.1266 0.3582 ( 7724 PWs) bands (ev): -41.6188 -41.6188 -41.5964 -41.5964 -2.4958 -2.4958 1.5466 1.5466 2.3537 2.3537 4.4993 4.4993 6.0424 6.0424 7.4058 7.4058 7.6326 7.6326 8.8428 8.8428 k = 0.2123 0.1226 0.3466 ( 7736 PWs) bands (ev): -41.6192 -41.6192 -41.5960 -41.5960 -2.5626 -2.5626 1.6554 1.6554 2.4359 2.4359 4.5900 4.5900 6.0870 6.0870 7.3218 7.3218 7.5694 7.5694 8.7639 8.7639 k = 0.2052 0.1185 0.3351 ( 7724 PWs) bands (ev): -41.6196 -41.6196 -41.5956 -41.5956 -2.6277 -2.6277 1.7666 1.7666 2.5209 2.5209 4.6807 4.6807 6.1318 6.1318 7.2404 7.2404 7.5116 7.5116 8.6851 8.6851 k = 0.1981 0.1144 0.3235 ( 7724 PWs) bands (ev): -41.6200 -41.6200 -41.5952 -41.5952 -2.6911 -2.6911 1.8803 1.8803 2.6086 2.6086 4.7709 4.7709 6.1769 6.1769 7.1618 7.1618 7.4597 7.4597 8.6064 8.6064 k = 0.1910 0.1103 0.3120 ( 7742 PWs) bands (ev): -41.6205 -41.6205 -41.5948 -41.5948 -2.7527 -2.7527 1.9965 1.9965 2.6989 2.6989 4.8601 4.8601 6.2218 6.2218 7.0859 7.0859 7.4142 7.4142 8.5278 8.5278 k = 0.1840 0.1062 0.3004 ( 7744 PWs) bands (ev): -41.6208 -41.6208 -41.5944 -41.5944 -2.8124 -2.8124 2.1152 2.1152 2.7918 2.7918 4.9475 4.9475 6.2665 6.2665 7.0128 7.0128 7.3757 7.3757 8.4491 8.4491 k = 0.1769 0.1021 0.2889 ( 7734 PWs) bands (ev): -41.6212 -41.6212 -41.5940 -41.5940 -2.8702 -2.8702 2.2363 2.2363 2.8871 2.8871 5.0326 5.0326 6.3106 6.3106 6.9423 6.9423 7.3451 7.3451 8.3701 8.3701 k = 0.1698 0.0980 0.2773 ( 7734 PWs) bands (ev): -41.6216 -41.6216 -41.5936 -41.5936 -2.9260 -2.9260 2.3597 2.3597 2.9847 2.9847 5.1144 5.1144 6.3539 6.3539 6.8747 6.8747 7.3230 7.3230 8.2908 8.2908 k = 0.1627 0.0940 0.2657 ( 7730 PWs) bands (ev): -41.6220 -41.6220 -41.5933 -41.5933 -2.9798 -2.9798 2.4855 2.4855 3.0847 3.0847 5.1920 5.1920 6.3961 6.3961 6.8097 6.8097 7.3104 7.3104 8.2110 8.2110 k = 0.1557 0.0899 0.2542 ( 7726 PWs) bands (ev): -41.6223 -41.6223 -41.5929 -41.5929 -3.0315 -3.0315 2.6136 2.6136 3.1868 3.1868 5.2645 5.2645 6.4368 6.4368 6.7475 6.7475 7.3082 7.3082 8.1305 8.1305 k = 0.1486 0.0858 0.2426 ( 7722 PWs) bands (ev): -41.6227 -41.6227 -41.5926 -41.5926 -3.0812 -3.0812 2.7441 2.7441 3.2912 3.2912 5.3311 5.3311 6.4756 6.4756 6.6881 6.6881 7.3172 7.3172 8.0491 8.0491 k = 0.1415 0.0817 0.2311 ( 7712 PWs) bands (ev): -41.6230 -41.6230 -41.5923 -41.5923 -3.1287 -3.1287 2.8767 2.8767 3.3975 3.3975 5.3909 5.3909 6.5122 6.5122 6.6314 6.6314 7.3384 7.3384 7.9666 7.9666 k = 0.1344 0.0776 0.2195 ( 7712 PWs) bands (ev): -41.6233 -41.6233 -41.5920 -41.5920 -3.1740 -3.1740 3.0115 3.0115 3.5059 3.5059 5.4434 5.4434 6.5459 6.5459 6.5777 6.5777 7.3721 7.3721 7.8828 7.8828 k = 0.1274 0.0735 0.2080 ( 7712 PWs) bands (ev): -41.6236 -41.6236 -41.5917 -41.5917 -3.2171 -3.2171 3.1485 3.1485 3.6161 3.6161 5.4881 5.4881 6.5260 6.5260 6.5772 6.5772 7.4187 7.4187 7.7974 7.7974 k = 0.1203 0.0694 0.1964 ( 7724 PWs) bands (ev): -41.6239 -41.6239 -41.5914 -41.5914 -3.2581 -3.2581 3.2875 3.2875 3.7282 3.7282 5.5253 5.5253 6.4777 6.4777 6.6044 6.6044 7.4782 7.4782 7.7103 7.7103 k = 0.1132 0.0654 0.1849 ( 7723 PWs) bands (ev): -41.6242 -41.6242 -41.5911 -41.5911 -3.2968 -3.2968 3.4285 3.4285 3.8420 3.8420 5.5550 5.5550 6.4320 6.4320 6.6276 6.6276 7.5501 7.5501 7.6214 7.6214 k = 0.1061 0.0613 0.1733 ( 7725 PWs) bands (ev): -41.6245 -41.6245 -41.5908 -41.5908 -3.3332 -3.3332 3.5714 3.5714 3.9573 3.9573 5.5780 5.5780 6.3891 6.3891 6.6464 6.6464 7.5302 7.5302 7.6340 7.6340 k = 0.0991 0.0572 0.1618 ( 7725 PWs) bands (ev): -41.6247 -41.6247 -41.5906 -41.5906 -3.3674 -3.3674 3.7160 3.7160 4.0742 4.0742 5.5950 5.5950 6.3490 6.3490 6.6602 6.6602 7.4369 7.4369 7.7288 7.7288 k = 0.0920 0.0531 0.1502 ( 7727 PWs) bands (ev): -41.6250 -41.6250 -41.5903 -41.5903 -3.3993 -3.3993 3.8623 3.8623 4.1924 4.1924 5.6069 5.6069 6.3116 6.3116 6.6684 6.6684 7.3412 7.3412 7.8336 7.8336 k = 0.0849 0.0490 0.1387 ( 7737 PWs) bands (ev): -41.6252 -41.6252 -41.5901 -41.5901 -3.4288 -3.4288 4.0101 4.0101 4.3119 4.3119 5.6146 5.6146 6.2769 6.2769 6.6705 6.6705 7.2430 7.2430 7.9475 7.9475 k = 0.0778 0.0449 0.1271 ( 7729 PWs) bands (ev): -41.6254 -41.6254 -41.5899 -41.5899 -3.4561 -3.4561 4.1592 4.1592 4.4323 4.4323 5.6189 5.6189 6.2451 6.2451 6.6656 6.6656 7.1424 7.1424 8.0695 8.0695 k = 0.0708 0.0409 0.1155 ( 7737 PWs) bands (ev): -41.6256 -41.6256 -41.5897 -41.5897 -3.4810 -3.4810 4.3094 4.3094 4.5537 4.5537 5.6206 5.6206 6.2160 6.2160 6.6530 6.6530 7.0395 7.0395 8.1985 8.1985 k = 0.0637 0.0368 0.1040 ( 7745 PWs) bands (ev): -41.6258 -41.6258 -41.5896 -41.5896 -3.5035 -3.5035 4.4602 4.4602 4.6756 4.6756 5.6205 5.6205 6.1897 6.1897 6.6316 6.6316 6.9342 6.9342 8.3336 8.3336 k = 0.0566 0.0327 0.0924 ( 7745 PWs) bands (ev): -41.6260 -41.6260 -41.5894 -41.5894 -3.5238 -3.5238 4.6115 4.6115 4.7979 4.7979 5.6189 5.6189 6.1661 6.1661 6.6004 6.6004 6.8268 6.8268 8.3915 8.3915 k = 0.0495 0.0286 0.0809 ( 7745 PWs) bands (ev): -41.6261 -41.6261 -41.5893 -41.5893 -3.5416 -3.5416 4.7625 4.7625 4.9202 4.9202 5.6166 5.6166 6.1453 6.1453 6.5581 6.5581 6.7178 6.7178 8.2573 8.2573 k = 0.0425 0.0245 0.0693 ( 7749 PWs) bands (ev): -41.6262 -41.6262 -41.5892 -41.5892 -3.5571 -3.5571 4.9125 4.9125 5.0418 5.0418 5.6139 5.6139 6.1273 6.1273 6.5040 6.5040 6.6075 6.6075 8.1387 8.1387 k = 0.0354 0.0204 0.0578 ( 7753 PWs) bands (ev): -41.6263 -41.6263 -41.5891 -41.5891 -3.5702 -3.5702 5.0605 5.0605 5.1620 5.1620 5.6111 5.6111 6.1120 6.1120 6.4377 6.4377 6.4969 6.4969 8.0374 8.0374 k = 0.0283 0.0163 0.0462 ( 7765 PWs) bands (ev): -41.6264 -41.6264 -41.5890 -41.5890 -3.5810 -3.5810 5.2046 5.2046 5.2795 5.2795 5.6085 5.6085 6.0995 6.0995 6.3600 6.3600 6.3873 6.3873 7.9545 7.9545 k = 0.0212 0.0123 0.0347 ( 7765 PWs) bands (ev): -41.6265 -41.6265 -41.5889 -41.5889 -3.5893 -3.5893 5.3417 5.3417 5.3918 5.3918 5.6063 5.6063 6.0897 6.0897 6.2735 6.2735 6.2816 6.2816 7.8905 7.8905 k = 0.0142 0.0082 0.0231 ( 7765 PWs) bands (ev): -41.6265 -41.6265 -41.5889 -41.5889 -3.5953 -3.5953 5.4650 5.4650 5.4937 5.4937 5.6050 5.6050 6.0826 6.0826 6.1823 6.1823 6.1876 6.1876 7.8452 7.8452 k = 0.0071 0.0041 0.0116 ( 7765 PWs) bands (ev): -41.6266 -41.6266 -41.5889 -41.5889 -3.5989 -3.5989 5.5573 5.5573 5.5747 5.5747 5.6055 5.6055 6.0773 6.0773 6.1066 6.1066 6.1133 6.1133 7.8184 7.8184 k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -41.6266 -41.6266 -41.5889 -41.5889 -3.6001 -3.6001 5.5880 5.5880 5.6103 5.6103 5.6103 5.6103 6.0679 6.0679 6.0822 6.0822 6.0822 6.0822 7.8095 7.8095 k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -41.6266 -41.6266 -41.5889 -41.5889 -3.6001 -3.6001 5.5880 5.5880 5.6103 5.6103 5.6103 5.6103 6.0679 6.0679 6.0822 6.0822 6.0822 6.0822 7.8095 7.8095 k = 0.0116 0.0067 0.0047 ( 7769 PWs) bands (ev): -41.6266 -41.6266 -41.5889 -41.5889 -3.5989 -3.5989 5.5500 5.5500 5.5873 5.5873 5.5993 5.5993 6.0843 6.0843 6.0949 6.0949 6.1188 6.1188 7.8185 7.8185 k = 0.0233 0.0134 0.0095 ( 7763 PWs) bands (ev): -41.6265 -41.6265 -41.5889 -41.5889 -3.5952 -3.5952 5.4341 5.4341 5.5557 5.5557 5.5697 5.5697 6.1199 6.1199 6.1300 6.1300 6.2062 6.2062 7.8459 7.8459 k = 0.0349 0.0201 0.0142 ( 7763 PWs) bands (ev): -41.6265 -41.6265 -41.5889 -41.5889 -3.5892 -3.5892 5.2863 5.2863 5.5135 5.5135 5.5274 5.5274 6.1708 6.1708 6.1812 6.1812 6.3035 6.3035 7.8927 7.8927 k = 0.0465 0.0269 0.0190 ( 7763 PWs) bands (ev): -41.6264 -41.6264 -41.5890 -41.5890 -3.5807 -3.5807 5.1242 5.1242 5.4643 5.4643 5.4780 5.4780 6.2321 6.2321 6.2428 6.2428 6.3933 6.3933 7.9595 7.9595 k = 0.0581 0.0336 0.0237 ( 7751 PWs) bands (ev): -41.6263 -41.6263 -41.5891 -41.5891 -3.5699 -3.5699 4.9547 4.9547 5.4115 5.4115 5.4251 5.4251 6.3000 6.3000 6.3109 6.3109 6.4687 6.4687 8.0469 8.0469 k = 0.0698 0.0403 0.0285 ( 7751 PWs) bands (ev): -41.6262 -41.6262 -41.5892 -41.5892 -3.5566 -3.5566 4.7808 4.7808 5.3573 5.3573 5.3708 5.3708 6.3719 6.3719 6.3832 6.3832 6.5275 6.5275 8.1538 8.1538 k = 0.0814 0.0470 0.0332 ( 7742 PWs) bands (ev): -41.6261 -41.6261 -41.5893 -41.5893 -3.5409 -3.5409 4.6045 4.6045 5.3030 5.3030 5.3163 5.3163 6.4461 6.4461 6.4576 6.4576 6.5697 6.5697 8.2782 8.2782 k = 0.0930 0.0537 0.0380 ( 7742 PWs) bands (ev): -41.6259 -41.6259 -41.5894 -41.5894 -3.5228 -3.5228 4.4270 4.4270 5.2492 5.2492 5.2625 5.2625 6.5209 6.5209 6.5327 6.5327 6.5971 6.5971 8.4175 8.4175 k = 0.1047 0.0604 0.0427 ( 7736 PWs) bands (ev): -41.6258 -41.6258 -41.5896 -41.5896 -3.5024 -3.5024 4.2490 4.2490 5.1967 5.1967 5.2099 5.2099 6.5949 6.5949 6.6069 6.6069 6.6119 6.6119 8.5683 8.5683 k = 0.1163 0.0671 0.0475 ( 7736 PWs) bands (ev): -41.6256 -41.6256 -41.5898 -41.5898 -3.4796 -3.4796 4.0712 4.0712 5.1456 5.1456 5.1588 5.1588 6.6163 6.6163 6.6664 6.6664 6.6786 6.6786 8.5448 8.5455 k = 0.1279 0.0738 0.0522 ( 7733 PWs) bands (ev): -41.6254 -41.6254 -41.5899 -41.5899 -3.4545 -3.4545 3.8940 3.8940 5.0962 5.0962 5.1094 5.1094 6.6124 6.6124 6.7333 6.7333 6.7456 6.7456 8.4622 8.4633 k = 0.1395 0.0806 0.0570 ( 7730 PWs) bands (ev): -41.6252 -41.6252 -41.5901 -41.5901 -3.4270 -3.4270 3.7178 3.7178 5.0488 5.0488 5.0619 5.0619 6.6021 6.6021 6.7931 6.7931 6.8057 6.8057 8.3920 8.3934 k = 0.1512 0.0873 0.0617 ( 7724 PWs) bands (ev): -41.6250 -41.6250 -41.5904 -41.5904 -3.3972 -3.3972 3.5429 3.5429 5.0033 5.0033 5.0164 5.0164 6.5867 6.5867 6.8432 6.8432 6.8558 6.8558 8.3369 8.3382 k = 0.1628 0.0940 0.0665 ( 7724 PWs) bands (ev): -41.6247 -41.6247 -41.5906 -41.5906 -3.3651 -3.3651 3.3694 3.3694 4.9599 4.9599 4.9731 4.9731 6.5674 6.5674 6.8805 6.8805 6.8931 6.8931 8.3010 8.3013 k = 0.1744 0.1007 0.0712 ( 7736 PWs) bands (ev): -41.6245 -41.6245 -41.5908 -41.5908 -3.3307 -3.3307 3.1977 3.1977 4.9186 4.9186 4.9318 4.9318 6.5452 6.5452 6.9023 6.9023 6.9147 6.9147 8.2853 8.2863 k = 0.1860 0.1074 0.0760 ( 7730 PWs) bands (ev): -41.6242 -41.6242 -41.5911 -41.5911 -3.2941 -3.2941 3.0278 3.0278 4.8795 4.8795 4.8927 4.8927 6.5207 6.5207 6.9072 6.9072 6.9192 6.9192 8.2924 8.2933 k = 0.1977 0.1141 0.0807 ( 7706 PWs) bands (ev): -41.6239 -41.6239 -41.5914 -41.5914 -3.2553 -3.2553 2.8601 2.8601 4.8425 4.8425 4.8558 4.8558 6.4947 6.4947 6.8952 6.8952 6.9067 6.9067 8.3224 8.3240 k = 0.2093 0.1208 0.0854 ( 7712 PWs) bands (ev): -41.6236 -41.6236 -41.5916 -41.5916 -3.2144 -3.2144 2.6945 2.6945 4.8078 4.8078 4.8211 4.8211 6.4676 6.4676 6.8681 6.8681 6.8789 6.8789 8.3733 8.3741 k = 0.2209 0.1276 0.0902 ( 7715 PWs) bands (ev): -41.6233 -41.6233 -41.5919 -41.5919 -3.1713 -3.1713 2.5312 2.5312 4.7752 4.7752 4.7886 4.7886 6.4398 6.4398 6.8284 6.8284 6.8386 6.8386 8.4423 8.4427 k = 0.2326 0.1343 0.0949 ( 7715 PWs) bands (ev): -41.6230 -41.6230 -41.5923 -41.5923 -3.1261 -3.1261 2.3704 2.3704 4.7448 4.7448 4.7583 4.7583 6.4117 6.4117 6.7791 6.7791 6.7888 6.7888 8.5266 8.5277 k = 0.2442 0.1410 0.0997 ( 7729 PWs) bands (ev): -41.6227 -41.6227 -41.5926 -41.5926 -3.0790 -3.0790 2.2122 2.2122 4.7166 4.7166 4.7301 4.7301 6.3836 6.3836 6.7230 6.7230 6.7321 6.7321 8.6239 8.6242 k = 0.2558 0.1477 0.1044 ( 7732 PWs) bands (ev): -41.6224 -41.6224 -41.5929 -41.5929 -3.0299 -3.0299 2.0567 2.0567 4.6905 4.6905 4.7041 4.7041 6.3557 6.3557 6.6624 6.6624 6.6710 6.6710 8.7317 8.7317 k = 0.2674 0.1544 0.1092 ( 7723 PWs) bands (ev): -41.6220 -41.6220 -41.5932 -41.5932 -2.9790 -2.9790 1.9041 1.9041 4.6665 4.6665 4.6802 4.6802 6.3282 6.3282 6.5991 6.5991 6.6072 6.6072 8.8483 8.8485 k = 0.2791 0.1611 0.1139 ( 7741 PWs) bands (ev): -41.6217 -41.6217 -41.5936 -41.5936 -2.9263 -2.9263 1.7544 1.7544 4.6445 4.6445 4.6584 4.6584 6.3012 6.3012 6.5344 6.5344 6.5421 6.5421 8.9723 8.9724 k = 0.2907 0.1678 0.1187 ( 7741 PWs) bands (ev): -41.6213 -41.6213 -41.5939 -41.5939 -2.8719 -2.8719 1.6079 1.6079 4.6246 4.6246 4.6386 4.6386 6.2751 6.2751 6.4695 6.4695 6.4768 6.4768 9.1025 9.1026 k = 0.3023 0.1745 0.1234 ( 7747 PWs) bands (ev): -41.6210 -41.6210 -41.5942 -41.5942 -2.8160 -2.8160 1.4647 1.4647 4.6067 4.6067 4.6208 4.6208 6.2498 6.2498 6.4052 6.4052 6.4121 6.4121 9.2384 9.2384 k = 0.3140 0.1813 0.1282 ( 7747 PWs) bands (ev): -41.6207 -41.6207 -41.5946 -41.5946 -2.7588 -2.7588 1.3250 1.3250 4.5906 4.5906 4.6048 4.6048 6.2255 6.2255 6.3421 6.3421 6.3487 6.3487 9.3792 9.3794 k = 0.3256 0.1880 0.1329 ( 7753 PWs) bands (ev): -41.6203 -41.6203 -41.5949 -41.5949 -2.7004 -2.7004 1.1891 1.1891 4.5764 4.5764 4.5907 4.5907 6.2022 6.2022 6.2808 6.2808 6.2871 6.2871 9.5245 9.5245 k = 0.3372 0.1947 0.1377 ( 7753 PWs) bands (ev): -41.6200 -41.6200 -41.5953 -41.5953 -2.6411 -2.6411 1.0571 1.0571 4.5638 4.5638 4.5783 4.5783 6.1802 6.1802 6.2217 6.2217 6.2278 6.2278 9.6739 9.6740 k = 0.3488 0.2014 0.1424 ( 7741 PWs) bands (ev): -41.6196 -41.6196 -41.5956 -41.5956 -2.5811 -2.5811 0.9293 0.9293 4.5530 4.5530 4.5676 4.5676 6.1594 6.1594 6.1652 6.1652 6.1710 6.1710 9.8270 9.8271 k = 0.3605 0.2081 0.1472 ( 7735 PWs) bands (ev): -41.6193 -41.6193 -41.5959 -41.5959 -2.5208 -2.5208 0.8062 0.8062 4.5436 4.5436 4.5584 4.5584 6.1115 6.1115 6.1171 6.1171 6.1400 6.1400 9.9837 9.9837 k = 0.3721 0.2148 0.1519 ( 7741 PWs) bands (ev): -41.6190 -41.6190 -41.5962 -41.5962 -2.4605 -2.4605 0.6880 0.6880 4.5358 4.5358 4.5506 4.5506 6.0610 6.0610 6.0664 6.0664 6.1219 6.1219 10.1187 10.1187 k = 0.3837 0.2215 0.1567 ( 7723 PWs) bands (ev): -41.6187 -41.6187 -41.5965 -41.5965 -2.4007 -2.4007 0.5754 0.5754 4.5292 4.5292 4.5442 4.5442 6.0140 6.0140 6.0192 6.0192 6.1052 6.1052 10.1321 10.1321 k = 0.3953 0.2283 0.1614 ( 7729 PWs) bands (ev): -41.6184 -41.6184 -41.5968 -41.5968 -2.3420 -2.3420 0.4689 0.4689 4.5238 4.5238 4.5390 4.5390 5.9706 5.9706 5.9756 5.9756 6.0900 6.0900 10.1441 10.1441 k = 0.4070 0.2350 0.1661 ( 7729 PWs) bands (ev): -41.6181 -41.6181 -41.5970 -41.5970 -2.2851 -2.2851 0.3691 0.3691 4.5195 4.5195 4.5348 4.5348 5.9311 5.9311 5.9359 5.9359 6.0764 6.0764 10.1550 10.1550 k = 0.4186 0.2417 0.1709 ( 7708 PWs) bands (ev): -41.6179 -41.6179 -41.5973 -41.5973 -2.2308 -2.2308 0.2770 0.2770 4.5161 4.5161 4.5315 4.5315 5.8957 5.8957 5.9003 5.9003 6.0642 6.0642 10.1647 10.1647 k = 0.4302 0.2484 0.1756 ( 7708 PWs) bands (ev): -41.6176 -41.6176 -41.5975 -41.5975 -2.1801 -2.1801 0.1934 0.1934 4.5135 4.5135 4.5291 4.5291 5.8646 5.8646 5.8690 5.8690 6.0536 6.0536 10.1732 10.1732 k = 0.4419 0.2551 0.1804 ( 7705 PWs) bands (ev): -41.6174 -41.6174 -41.5977 -41.5977 -2.1340 -2.1340 0.1196 0.1196 4.5116 4.5116 4.5273 4.5273 5.8379 5.8379 5.8422 5.8422 6.0447 6.0447 10.1803 10.1803 k = 0.4535 0.2618 0.1851 ( 7705 PWs) bands (ev): -41.6173 -41.6173 -41.5978 -41.5978 -2.0938 -2.0938 0.0567 0.0567 4.5102 4.5102 4.5260 4.5260 5.8158 5.8158 5.8200 5.8200 6.0373 6.0373 10.1862 10.1862 k = 0.4651 0.2685 0.1899 ( 7708 PWs) bands (ev): -41.6171 -41.6171 -41.5980 -41.5980 -2.0607 -2.0607 0.0059 0.0059 4.5093 4.5093 4.5251 4.5251 5.7985 5.7985 5.8026 5.8026 6.0315 6.0315 10.1908 10.1908 k = 0.4767 0.2752 0.1946 ( 7708 PWs) bands (ev): -41.6171 -41.6171 -41.5981 -41.5981 -2.0360 -2.0360 -0.0314 -0.0314 4.5087 4.5087 4.5246 4.5246 5.7860 5.7860 5.7900 5.7900 6.0274 6.0274 10.1941 10.1941 k = 0.4884 0.2820 0.1994 ( 7726 PWs) bands (ev): -41.6170 -41.6170 -41.5981 -41.5981 -2.0208 -2.0208 -0.0543 -0.0543 4.5083 4.5083 4.5243 4.5243 5.7785 5.7785 5.7825 5.7825 6.0249 6.0249 10.1961 10.1961 k = 0.5000 0.2887 0.2041 ( 7744 PWs) bands (ev): -41.6170 -41.6170 -41.5982 -41.5982 -2.0156 -2.0156 -0.0620 -0.0620 4.5082 4.5082 4.5242 4.5242 5.7760 5.7760 5.7800 5.7800 6.0241 6.0241 10.1968 10.1968 k = 0.5000 0.2887 0.2041 ( 7744 PWs) bands (ev): -41.6170 -41.6170 -41.5982 -41.5982 -2.0156 -2.0156 -0.0620 -0.0620 4.5082 4.5082 4.5242 4.5242 5.7760 5.7760 5.7800 5.7800 6.0241 6.0241 10.1968 10.1968 k = 0.5040 0.2770 0.2107 ( 7724 PWs) bands (ev): -41.6170 -41.6170 -41.5982 -41.5982 -2.0143 -2.0143 -0.0613 -0.0613 4.4905 4.4905 4.5113 4.5113 5.7840 5.7840 5.7899 5.7899 6.0396 6.0396 10.2010 10.2010 k = 0.5081 0.2654 0.2173 ( 7716 PWs) bands (ev): -41.6169 -41.6169 -41.5982 -41.5982 -2.0104 -2.0104 -0.0593 -0.0593 4.4307 4.4307 4.4841 4.4841 5.7982 5.7982 5.8220 5.8220 6.0886 6.0886 10.2137 10.2137 k = 0.5121 0.2538 0.2239 ( 7721 PWs) bands (ev): -41.6169 -41.6169 -41.5982 -41.5982 -2.0040 -2.0040 -0.0560 -0.0560 4.3380 4.3380 4.4450 4.4450 5.8082 5.8082 5.8738 5.8738 6.1726 6.1726 10.2347 10.2347 k = 0.5161 0.2421 0.2305 ( 7721 PWs) bands (ev): -41.6168 -41.6168 -41.5983 -41.5983 -1.9950 -1.9950 -0.0515 -0.0515 4.2233 4.2233 4.3953 4.3953 5.8108 5.8108 5.9420 5.9420 6.2859 6.2859 10.2638 10.2638 k = 0.5202 0.2305 0.2370 ( 7721 PWs) bands (ev): -41.6168 -41.6168 -41.5984 -41.5984 -1.9835 -1.9835 -0.0457 -0.0457 4.0945 4.0945 4.3375 4.3375 5.8070 5.8070 6.0237 6.0237 6.4201 6.4201 10.3008 10.3008 k = 0.5242 0.2188 0.2436 ( 7727 PWs) bands (ev): -41.6167 -41.6167 -41.5985 -41.5985 -1.9694 -1.9694 -0.0387 -0.0387 3.9567 3.9567 4.2742 4.2742 5.7985 5.7985 6.1164 6.1164 6.5683 6.5683 10.3450 10.3450 k = 0.5282 0.2072 0.2502 ( 7726 PWs) bands (ev): -41.6165 -41.6165 -41.5986 -41.5986 -1.9527 -1.9527 -0.0306 -0.0306 3.8136 3.8136 4.2072 4.2072 5.7864 5.7864 6.2182 6.2182 6.7261 6.7261 10.3953 10.3953 k = 0.5323 0.1956 0.2568 ( 7733 PWs) bands (ev): -41.6164 -41.6164 -41.5987 -41.5987 -1.9335 -1.9335 -0.0215 -0.0215 3.6675 3.6675 4.1379 4.1379 5.7717 5.7717 6.3275 6.3275 6.8903 6.8903 10.4487 10.4487 k = 0.5363 0.1839 0.2634 ( 7730 PWs) bands (ev): -41.6163 -41.6163 -41.5989 -41.5989 -1.9118 -1.9118 -0.0114 -0.0114 3.5201 3.5201 4.0675 4.0675 5.7548 5.7548 6.4434 6.4434 7.0591 7.0591 10.4949 10.4949 k = 0.5403 0.1723 0.2700 ( 7726 PWs) bands (ev): -41.6161 -41.6161 -41.5990 -41.5990 -1.8876 -1.8876 -0.0005 -0.0005 3.3726 3.3726 3.9968 3.9968 5.7360 5.7360 6.5648 6.5648 7.2308 7.2308 10.4939 10.4939 k = 0.5444 0.1606 0.2766 ( 7730 PWs) bands (ev): -41.6159 -41.6159 -41.5992 -41.5992 -1.8608 -1.8608 0.0110 0.0110 3.2260 3.2260 3.9264 3.9264 5.7158 5.7158 6.6913 6.6913 7.4045 7.4045 10.4015 10.4015 k = 0.5484 0.1490 0.2831 ( 7732 PWs) bands (ev): -41.6157 -41.6157 -41.5994 -41.5994 -1.8316 -1.8316 0.0231 0.0231 3.0809 3.0809 3.8569 3.8569 5.6944 5.6944 6.8223 6.8223 7.5792 7.5792 10.2660 10.2660 k = 0.5524 0.1374 0.2897 ( 7728 PWs) bands (ev): -41.6155 -41.6155 -41.5996 -41.5996 -1.7999 -1.7999 0.0354 0.0354 2.9381 2.9381 3.7885 3.7885 5.6721 5.6721 6.9574 6.9574 7.7541 7.7541 10.1198 10.1198 k = 0.5565 0.1257 0.2963 ( 7718 PWs) bands (ev): -41.6153 -41.6153 -41.5998 -41.5998 -1.7658 -1.7658 0.0477 0.0477 2.7982 2.7982 3.7215 3.7215 5.6491 5.6491 7.0965 7.0965 7.9284 7.9284 9.9716 9.9716 k = 0.5605 0.1141 0.3029 ( 7724 PWs) bands (ev): -41.6150 -41.6150 -41.6001 -41.6001 -1.7292 -1.7292 0.0597 0.0597 2.6617 2.6617 3.6562 3.6562 5.6255 5.6255 7.2391 7.2391 8.1011 8.1011 9.8247 9.8247 k = 0.5645 0.1024 0.3095 ( 7721 PWs) bands (ev): -41.6147 -41.6147 -41.6003 -41.6003 -1.6903 -1.6903 0.0710 0.0710 2.5294 2.5294 3.5927 3.5927 5.6017 5.6017 7.3853 7.3853 8.2706 8.2706 9.6812 9.6812 k = 0.5685 0.0908 0.3161 ( 7716 PWs) bands (ev): -41.6145 -41.6145 -41.6006 -41.6006 -1.6491 -1.6491 0.0811 0.0811 2.4018 2.4018 3.5312 3.5312 5.5777 5.5777 7.5348 7.5348 8.4344 8.4344 9.5444 9.5444 k = 0.5726 0.0792 0.3226 ( 7723 PWs) bands (ev): -41.6142 -41.6142 -41.6009 -41.6009 -1.6055 -1.6055 0.0895 0.0895 2.2797 2.2797 3.4717 3.4717 5.5538 5.5538 7.6874 7.6874 8.5863 8.5863 9.4202 9.4202 k = 0.5766 0.0675 0.3292 ( 7725 PWs) bands (ev): -41.6139 -41.6139 -41.6012 -41.6012 -1.5598 -1.5598 0.0955 0.0955 2.1640 2.1640 3.4144 3.4144 5.5301 5.5301 7.8432 7.8432 8.7111 8.7111 9.3243 9.3243 k = 0.5806 0.0559 0.3358 ( 7726 PWs) bands (ev): -41.6136 -41.6136 -41.6015 -41.6015 -1.5120 -1.5120 0.0985 0.0985 2.0554 2.0554 3.3594 3.3594 5.5068 5.5068 8.0020 8.0020 8.7733 8.7733 9.2919 9.2919 k = 0.5847 0.0442 0.3424 ( 7732 PWs) bands (ev): -41.6133 -41.6133 -41.6018 -41.6018 -1.4622 -1.4622 0.0975 0.0975 1.9552 1.9552 3.3067 3.3067 5.4839 5.4839 8.1638 8.1638 8.7444 8.7444 9.3518 9.3518 k = 0.5887 0.0326 0.3490 ( 7726 PWs) bands (ev): -41.6130 -41.6130 -41.6021 -41.6021 -1.4106 -1.4106 0.0917 0.0917 1.8642 1.8642 3.2563 3.2563 5.4617 5.4617 8.3284 8.3284 8.6548 8.6548 9.4735 9.4735 k = 0.5927 0.0210 0.3556 ( 7732 PWs) bands (ev): -41.6126 -41.6126 -41.6025 -41.6025 -1.3574 -1.3574 0.0804 0.0804 1.7835 1.7835 3.2083 3.2083 5.4402 5.4402 8.4957 8.4957 8.5408 8.5408 9.6210 9.6210 k = 0.5968 0.0093 0.3622 ( 7734 PWs) bands (ev): -41.6123 -41.6123 -41.6028 -41.6028 -1.3028 -1.3028 0.0628 0.0628 1.7142 1.7142 3.1627 3.1627 5.4196 5.4196 8.4175 8.4175 8.6660 8.6660 9.7787 9.7787 k = 0.6008-0.0023 0.3687 ( 7734 PWs) bands (ev): -41.6120 -41.6120 -41.6031 -41.6031 -1.2473 -1.2473 0.0387 0.0387 1.6570 1.6570 3.1195 3.1195 5.3999 5.3999 8.2913 8.2913 8.8389 8.8389 9.9409 9.9409 k = 0.6048-0.0140 0.3753 ( 7734 PWs) bands (ev): -41.6116 -41.6116 -41.6034 -41.6034 -1.1913 -1.1913 0.0082 0.0082 1.6122 1.6122 3.0789 3.0789 5.3813 5.3813 8.1644 8.1644 9.0145 9.0145 10.1051 10.1051 k = 0.6089-0.0256 0.3819 ( 7734 PWs) bands (ev): -41.6113 -41.6113 -41.6038 -41.6038 -1.1358 -1.1358 -0.0279 -0.0279 1.5801 1.5801 3.0408 3.0408 5.3638 5.3638 8.0382 8.0382 9.1926 9.1926 10.0790 10.0790 k = 0.6129-0.0372 0.3885 ( 7740 PWs) bands (ev): -41.6110 -41.6110 -41.6041 -41.6041 -1.0819 -1.0819 -0.0682 -0.0682 1.5601 1.5601 3.0052 3.0052 5.3475 5.3475 7.9134 7.9134 9.3733 9.3733 10.0386 10.0386 k = 0.6169-0.0489 0.3951 ( 7744 PWs) bands (ev): -41.6107 -41.6107 -41.6043 -41.6043 -1.0315 -1.0315 -0.1100 -0.1100 1.5516 1.5516 2.9721 2.9721 5.3325 5.3325 7.7903 7.7903 9.5564 9.5564 10.0007 10.0007 k = 0.6210-0.0605 0.4017 ( 7750 PWs) bands (ev): -41.6105 -41.6105 -41.6046 -41.6046 -0.9870 -0.9870 -0.1499 -0.1499 1.5537 1.5537 2.9416 2.9416 5.3188 5.3188 7.6692 7.6692 9.7416 9.7416 9.9655 9.9655 k = 0.6250-0.0722 0.4082 ( 7728 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9523 -0.9523 -0.1830 -0.1830 1.5653 1.5653 2.9136 2.9136 5.3065 5.3065 7.5503 7.5503 9.9159 9.9159 9.9459 9.9459 k = 0.6250-0.0722 0.4082 ( 7728 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9523 -0.9523 -0.1830 -0.1830 1.5653 1.5653 2.9136 2.9136 5.3065 5.3065 7.5503 7.5503 9.9159 9.9159 9.9459 9.9459 k = 0.6181-0.0682 0.4196 ( 7743 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9510 -0.9510 -0.1835 -0.1835 1.5662 1.5662 2.9047 2.9047 5.3192 5.3192 7.5507 7.5507 9.8963 9.8963 9.9253 9.9253 k = 0.6111-0.0642 0.4309 ( 7732 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9468 -0.9468 -0.1850 -0.1850 1.5690 1.5690 2.8788 2.8788 5.3567 5.3567 7.5517 7.5517 9.8416 9.8416 9.8679 9.8679 k = 0.6042-0.0601 0.4423 ( 7724 PWs) bands (ev): -41.6102 -41.6102 -41.6048 -41.6048 -0.9399 -0.9399 -0.1877 -0.1877 1.5737 1.5737 2.8374 2.8374 5.4174 5.4174 7.5534 7.5534 9.7614 9.7614 9.7835 9.7835 k = 0.5972-0.0561 0.4536 ( 7728 PWs) bands (ev): -41.6102 -41.6102 -41.6049 -41.6049 -0.9303 -0.9303 -0.1915 -0.1915 1.5802 1.5802 2.7832 2.7832 5.4987 5.4987 7.5557 7.5557 9.6647 9.6647 9.6814 9.6814 k = 0.5903-0.0521 0.4649 ( 7737 PWs) bands (ev): -41.6101 -41.6101 -41.6050 -41.6050 -0.9179 -0.9179 -0.1967 -0.1967 1.5887 1.5887 2.7187 2.7187 5.5981 5.5981 7.5585 7.5585 9.5578 9.5578 9.5684 9.5684 k = 0.5833-0.0481 0.4763 ( 7723 PWs) bands (ev): -41.6100 -41.6100 -41.6051 -41.6051 -0.9028 -0.9028 -0.2033 -0.2033 1.5989 1.5989 2.6469 2.6469 5.7129 5.7129 7.5617 7.5617 9.4452 9.4452 9.4491 9.4491 k = 0.5764-0.0441 0.4876 ( 7736 PWs) bands (ev): -41.6099 -41.6099 -41.6052 -41.6052 -0.8849 -0.8849 -0.2118 -0.2118 1.6111 1.6111 2.5702 2.5702 5.8407 5.8407 7.5650 7.5650 9.3262 9.3262 9.3298 9.3298 k = 0.5694-0.0401 0.4990 ( 7732 PWs) bands (ev): -41.6097 -41.6097 -41.6053 -41.6053 -0.8642 -0.8642 -0.2223 -0.2223 1.6250 1.6250 2.4909 2.4909 5.9793 5.9793 7.5683 7.5683 9.2020 9.2020 9.2132 9.2132 k = 0.5625-0.0361 0.5103 ( 7724 PWs) bands (ev): -41.6096 -41.6096 -41.6055 -41.6055 -0.8408 -0.8408 -0.2351 -0.2351 1.6408 1.6408 2.4108 2.4108 6.1269 6.1269 7.5713 7.5713 9.0777 9.0777 9.0972 9.0972 k = 0.5556-0.0321 0.5217 ( 7726 PWs) bands (ev): -41.6094 -41.6094 -41.6057 -41.6057 -0.8147 -0.8147 -0.2505 -0.2505 1.6585 1.6585 2.3317 2.3317 6.2819 6.2819 7.5734 7.5734 8.9546 8.9546 8.9830 8.9830 k = 0.5486-0.0281 0.5330 ( 7730 PWs) bands (ev): -41.6092 -41.6092 -41.6058 -41.6058 -0.7858 -0.7858 -0.2689 -0.2689 1.6779 1.6779 2.2549 2.2549 6.4425 6.4425 7.5742 7.5742 8.8336 8.8336 8.8718 8.8718 k = 0.5417-0.0241 0.5443 ( 7726 PWs) bands (ev): -41.6090 -41.6090 -41.6060 -41.6060 -0.7542 -0.7542 -0.2907 -0.2907 1.6991 1.6991 2.1817 2.1817 6.6072 6.6072 7.5728 7.5728 8.7161 8.7161 8.7647 8.7647 k = 0.5347-0.0200 0.5557 ( 7729 PWs) bands (ev): -41.6088 -41.6088 -41.6062 -41.6062 -0.7198 -0.7198 -0.3161 -0.3161 1.7221 1.7221 2.1130 2.1130 6.7740 6.7740 7.5682 7.5682 8.6036 8.6036 8.6633 8.6633 k = 0.5278-0.0160 0.5670 ( 7732 PWs) bands (ev): -41.6086 -41.6086 -41.6065 -41.6065 -0.6827 -0.6827 -0.3455 -0.3455 1.7468 1.7468 2.0497 2.0497 6.9400 6.9400 7.5591 7.5591 8.4986 8.4986 8.5690 8.5690 k = 0.5208-0.0120 0.5784 ( 7733 PWs) bands (ev): -41.6083 -41.6083 -41.6067 -41.6067 -0.6429 -0.6429 -0.3792 -0.3792 1.7733 1.7733 1.9926 1.9926 7.1009 7.1009 7.5440 7.5440 8.4053 8.4053 8.4837 8.4837 k = 0.5139-0.0080 0.5897 ( 7737 PWs) bands (ev): -41.6081 -41.6081 -41.6070 -41.6070 -0.6003 -0.6003 -0.4173 -0.4173 1.8014 1.8014 1.9422 1.9422 7.2488 7.2488 7.5211 7.5211 8.3313 8.3313 8.4093 8.4093 k = 0.5069-0.0040 0.6010 ( 7727 PWs) bands (ev): -41.6078 -41.6078 -41.6072 -41.6072 -0.5551 -0.5551 -0.4599 -0.4599 1.8312 1.8312 1.8989 1.8989 7.3702 7.3702 7.4888 7.4888 8.2898 8.2898 8.3476 8.3476 k = 0.5000-0.0000 0.6124 ( 7692 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5084 -0.5084 -0.5056 -0.5056 1.8601 1.8601 1.8655 1.8655 7.4445 7.4445 7.4480 7.4480 8.2996 8.2996 8.2997 8.2997 k = 0.5000-0.0000 0.6124 ( 7692 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.5084 -0.5084 -0.5056 -0.5056 1.8601 1.8601 1.8655 1.8655 7.4445 7.4445 7.4480 7.4480 8.2996 8.2996 8.2997 8.2997 k = 0.5000 0.0082 0.6007 ( 7738 PWs) bands (ev): -41.6080 -41.6080 -41.6071 -41.6071 -0.5792 -0.5792 -0.4357 -0.4357 1.8186 1.8186 1.9125 1.9125 7.3739 7.3739 7.5115 7.5115 8.2464 8.2464 8.3639 8.3639 k = 0.5000 0.0165 0.5890 ( 7740 PWs) bands (ev): -41.6084 -41.6084 -41.6067 -41.6067 -0.6516 -0.6516 -0.3659 -0.3659 1.7804 1.7804 1.9669 1.9669 7.2980 7.2980 7.5640 7.5640 8.2100 8.2100 8.4359 8.4359 k = 0.5000 0.0247 0.5774 ( 7736 PWs) bands (ev): -41.6088 -41.6088 -41.6063 -41.6063 -0.7239 -0.7239 -0.2982 -0.2982 1.7490 1.7490 2.0257 2.0257 7.2207 7.2207 7.5965 7.5965 8.1974 8.1974 8.5134 8.5134 k = 0.5000 0.0330 0.5657 ( 7732 PWs) bands (ev): -41.6092 -41.6092 -41.6058 -41.6058 -0.7957 -0.7957 -0.2334 -0.2334 1.7250 1.7250 2.0885 2.0885 7.1434 7.1434 7.6035 7.6035 8.2142 8.2142 8.5951 8.5951 k = 0.5000 0.0412 0.5541 ( 7732 PWs) bands (ev): -41.6096 -41.6096 -41.6054 -41.6054 -0.8666 -0.8666 -0.1724 -0.1724 1.7095 1.7095 2.1549 2.1549 7.0669 7.0669 7.5856 7.5856 8.2597 8.2597 8.6801 8.6801 k = 0.5000 0.0495 0.5424 ( 7730 PWs) bands (ev): -41.6100 -41.6100 -41.6050 -41.6050 -0.9365 -0.9365 -0.1161 -0.1161 1.7032 1.7032 2.2246 2.2246 6.9916 6.9916 7.5487 7.5487 8.3278 8.3278 8.7680 8.7680 k = 0.5000 0.0577 0.5307 ( 7732 PWs) bands (ev): -41.6104 -41.6104 -41.6046 -41.6046 -1.0050 -1.0050 -0.0652 -0.0652 1.7070 1.7070 2.2974 2.2974 6.9181 6.9181 7.4995 7.4995 8.4119 8.4119 8.8584 8.8584 k = 0.5000 0.0660 0.5191 ( 7728 PWs) bands (ev): -41.6108 -41.6108 -41.6042 -41.6042 -1.0720 -1.0720 -0.0206 -0.0206 1.7216 1.7216 2.3730 2.3730 6.8465 6.8465 7.4427 7.4427 8.5070 8.5070 8.9510 8.9510 k = 0.5000 0.0742 0.5074 ( 7724 PWs) bands (ev): -41.6112 -41.6112 -41.6038 -41.6038 -1.1373 -1.1373 0.0171 0.0171 1.7476 1.7476 2.4512 2.4512 6.7770 6.7770 7.3814 7.3814 8.6100 8.6100 9.0454 9.0454 k = 0.5000 0.0825 0.4957 ( 7726 PWs) bands (ev): -41.6116 -41.6116 -41.6034 -41.6034 -1.2008 -1.2008 0.0479 0.0479 1.7852 1.7852 2.5318 2.5318 6.7097 6.7097 7.3173 7.3173 8.7189 8.7189 9.1414 9.1414 k = 0.5000 0.0907 0.4841 ( 7720 PWs) bands (ev): -41.6120 -41.6120 -41.6031 -41.6031 -1.2623 -1.2623 0.0715 0.0715 1.8345 1.8345 2.6147 2.6147 6.6448 6.6448 7.2515 7.2515 8.8327 8.8327 9.2382 9.2382 k = 0.5000 0.0990 0.4724 ( 7720 PWs) bands (ev): -41.6124 -41.6124 -41.6027 -41.6027 -1.3218 -1.3218 0.0884 0.0884 1.8950 1.8950 2.6996 2.6996 6.5822 6.5822 7.1846 7.1846 8.9506 8.9506 9.3346 9.3346 k = 0.5000 0.1072 0.4607 ( 7722 PWs) bands (ev): -41.6127 -41.6127 -41.6023 -41.6023 -1.3792 -1.3792 0.0992 0.0992 1.9663 1.9663 2.7864 2.7864 6.5221 6.5221 7.1169 7.1169 9.0720 9.0720 9.4261 9.4261 k = 0.5000 0.1155 0.4491 ( 7722 PWs) bands (ev): -41.6131 -41.6131 -41.6020 -41.6020 -1.4343 -1.4343 0.1044 0.1044 2.0475 2.0475 2.8750 2.8750 6.4645 6.4645 7.0486 7.0486 9.1966 9.1966 9.4921 9.4921 k = 0.5000 0.1237 0.4374 ( 7724 PWs) bands (ev): -41.6134 -41.6134 -41.6017 -41.6017 -1.4872 -1.4872 0.1050 0.1050 2.1378 2.1378 2.9651 2.9651 6.4095 6.4095 6.9800 6.9800 9.3239 9.3239 9.4371 9.4371 k = 0.5000 0.1320 0.4257 ( 7728 PWs) bands (ev): -41.6137 -41.6137 -41.6013 -41.6013 -1.5378 -1.5378 0.1017 0.1017 2.2363 2.2363 3.0566 3.0566 6.3570 6.3570 6.9109 6.9109 9.2553 9.2553 9.4540 9.4540 k = 0.5000 0.1402 0.4141 ( 7734 PWs) bands (ev): -41.6141 -41.6141 -41.6010 -41.6010 -1.5860 -1.5860 0.0954 0.0954 2.3423 2.3423 3.1492 3.1492 6.3070 6.3070 6.8415 6.8415 9.0455 9.0455 9.5862 9.5862 k = 0.5000 0.1485 0.4024 ( 7732 PWs) bands (ev): -41.6144 -41.6144 -41.6007 -41.6007 -1.6318 -1.6318 0.0867 0.0867 2.4548 2.4548 3.2429 3.2429 6.2597 6.2597 6.7718 6.7718 8.8301 8.8301 9.7205 9.7205 k = 0.5000 0.1567 0.3908 ( 7728 PWs) bands (ev): -41.6146 -41.6146 -41.6005 -41.6005 -1.6751 -1.6751 0.0762 0.0762 2.5734 2.5734 3.3374 3.3374 6.2149 6.2149 6.7016 6.7016 8.6141 8.6141 9.8565 9.8565 k = 0.5000 0.1650 0.3791 ( 7724 PWs) bands (ev): -41.6149 -41.6149 -41.6002 -41.6002 -1.7159 -1.7159 0.0645 0.0645 2.6971 2.6971 3.4324 3.4324 6.1728 6.1728 6.6311 6.6311 8.3990 8.3990 9.9935 9.9935 k = 0.5000 0.1732 0.3674 ( 7734 PWs) bands (ev): -41.6152 -41.6152 -41.5999 -41.5999 -1.7542 -1.7542 0.0521 0.0521 2.8256 2.8256 3.5276 3.5276 6.1333 6.1333 6.5602 6.5602 8.1857 8.1857 10.1306 10.1306 k = 0.5000 0.1815 0.3558 ( 7736 PWs) bands (ev): -41.6154 -41.6154 -41.5997 -41.5997 -1.7899 -1.7899 0.0394 0.0394 2.9582 2.9582 3.6229 3.6229 6.0963 6.0963 6.4890 6.4890 7.9748 7.9748 10.2660 10.2660 k = 0.5000 0.1897 0.3441 ( 7734 PWs) bands (ev): -41.6157 -41.6157 -41.5995 -41.5995 -1.8231 -1.8231 0.0266 0.0266 3.0943 3.0943 3.7177 3.7177 6.0619 6.0619 6.4177 6.4177 7.7667 7.7667 10.3948 10.3948 k = 0.5000 0.1979 0.3324 ( 7728 PWs) bands (ev): -41.6159 -41.6159 -41.5993 -41.5993 -1.8537 -1.8537 0.0141 0.0141 3.2335 3.2335 3.8118 3.8118 6.0301 6.0301 6.3463 6.3463 7.5619 7.5619 10.5012 10.5012 k = 0.5000 0.2062 0.3208 ( 7734 PWs) bands (ev): -41.6161 -41.6161 -41.5991 -41.5991 -1.8817 -1.8817 0.0021 0.0021 3.3750 3.3750 3.9045 3.9045 6.0007 6.0007 6.2751 6.2751 7.3611 7.3611 10.5442 10.5442 k = 0.5000 0.2144 0.3091 ( 7728 PWs) bands (ev): -41.6162 -41.6162 -41.5989 -41.5989 -1.9071 -1.9071 -0.0092 -0.0092 3.5183 3.5183 3.9953 3.9953 5.9737 5.9737 6.2046 6.2046 7.1648 7.1648 10.5153 10.5153 k = 0.5000 0.2227 0.2974 ( 7726 PWs) bands (ev): -41.6164 -41.6164 -41.5987 -41.5987 -1.9298 -1.9298 -0.0197 -0.0197 3.6624 3.6624 4.0834 4.0834 5.9490 5.9490 6.1352 6.1352 6.9741 6.9741 10.4612 10.4612 k = 0.5000 0.2309 0.2858 ( 7722 PWs) bands (ev): -41.6165 -41.6165 -41.5986 -41.5986 -1.9498 -1.9498 -0.0292 -0.0292 3.8061 3.8061 4.1678 4.1678 5.9263 5.9263 6.0678 6.0678 6.7901 6.7901 10.4045 10.4045 k = 0.5000 0.2392 0.2741 ( 7730 PWs) bands (ev): -41.6166 -41.6166 -41.5985 -41.5985 -1.9673 -1.9673 -0.0377 -0.0377 3.9480 3.9480 4.2474 4.2474 5.9052 5.9052 6.0034 6.0034 6.6150 6.6150 10.3518 10.3518 k = 0.5000 0.2474 0.2624 ( 7724 PWs) bands (ev): -41.6167 -41.6167 -41.5984 -41.5984 -1.9820 -1.9820 -0.0450 -0.0450 4.0856 4.0856 4.3206 4.3206 5.8849 5.8849 5.9432 5.9432 6.4517 6.4517 10.3055 10.3055 k = 0.5000 0.2557 0.2508 ( 7724 PWs) bands (ev): -41.6168 -41.6168 -41.5983 -41.5983 -1.9941 -1.9941 -0.0510 -0.0510 4.2154 4.2154 4.3856 4.3856 5.8642 5.8642 5.8892 5.8892 6.3049 6.3049 10.2669 10.2669 k = 0.5000 0.2639 0.2391 ( 7724 PWs) bands (ev): -41.6169 -41.6169 -41.5982 -41.5982 -2.0035 -2.0035 -0.0558 -0.0558 4.3321 4.3321 4.4402 4.4402 5.8403 5.8403 5.8441 5.8441 6.1821 6.1821 10.2364 10.2364 k = 0.5000 0.2722 0.2275 ( 7714 PWs) bands (ev): -41.6169 -41.6169 -41.5982 -41.5982 -2.0102 -2.0102 -0.0592 -0.0592 4.4274 4.4274 4.4822 4.4822 5.8076 5.8076 5.8148 5.8148 6.0921 6.0921 10.2145 10.2145 k = 0.5000 0.2804 0.2158 ( 7722 PWs) bands (ev): -41.6170 -41.6170 -41.5982 -41.5982 -2.0142 -2.0142 -0.0613 -0.0613 4.4896 4.4896 4.5108 4.5108 5.7848 5.7848 5.7898 5.7898 6.0403 6.0403 10.2012 10.2012 k = 0.5000 0.2887 0.2041 ( 7744 PWs) bands (ev): -41.6170 -41.6170 -41.5982 -41.5982 -2.0156 -2.0156 -0.0620 -0.0620 4.5082 4.5082 4.5242 4.5242 5.7760 5.7760 5.7800 5.7800 6.0241 6.0241 10.1968 10.1968 k = 0.5000 0.2887 0.2041 ( 7744 PWs) bands (ev): -41.6170 -41.6170 -41.5982 -41.5982 -2.0156 -2.0156 -0.0620 -0.0620 4.5082 4.5082 4.5242 4.5242 5.7760 5.7760 5.7800 5.7800 6.0241 6.0241 10.1968 10.1968 k = 0.4960 0.2863 0.2173 ( 7724 PWs) bands (ev): -41.6170 -41.6170 -41.5982 -41.5982 -2.0143 -2.0143 -0.0613 -0.0613 4.4905 4.4905 4.5113 4.5113 5.7840 5.7840 5.7899 5.7899 6.0396 6.0396 10.2010 10.2010 k = 0.4919 0.2840 0.2305 ( 7716 PWs) bands (ev): -41.6169 -41.6169 -41.5982 -41.5982 -2.0104 -2.0104 -0.0593 -0.0593 4.4307 4.4307 4.4841 4.4841 5.7982 5.7982 5.8220 5.8220 6.0886 6.0886 10.2137 10.2137 k = 0.4879 0.2817 0.2436 ( 7721 PWs) bands (ev): -41.6169 -41.6169 -41.5982 -41.5982 -2.0040 -2.0040 -0.0560 -0.0560 4.3380 4.3380 4.4450 4.4450 5.8082 5.8082 5.8738 5.8738 6.1726 6.1726 10.2347 10.2347 k = 0.4839 0.2794 0.2568 ( 7721 PWs) bands (ev): -41.6168 -41.6168 -41.5983 -41.5983 -1.9950 -1.9950 -0.0515 -0.0515 4.2233 4.2233 4.3953 4.3953 5.8108 5.8108 5.9420 5.9420 6.2859 6.2859 10.2638 10.2638 k = 0.4798 0.2770 0.2700 ( 7721 PWs) bands (ev): -41.6168 -41.6168 -41.5984 -41.5984 -1.9835 -1.9835 -0.0457 -0.0457 4.0945 4.0945 4.3375 4.3375 5.8070 5.8070 6.0237 6.0237 6.4201 6.4201 10.3008 10.3008 k = 0.4758 0.2747 0.2831 ( 7727 PWs) bands (ev): -41.6167 -41.6167 -41.5985 -41.5985 -1.9694 -1.9694 -0.0387 -0.0387 3.9567 3.9567 4.2742 4.2742 5.7985 5.7985 6.1164 6.1164 6.5683 6.5683 10.3450 10.3450 k = 0.4718 0.2724 0.2963 ( 7726 PWs) bands (ev): -41.6165 -41.6165 -41.5986 -41.5986 -1.9527 -1.9527 -0.0306 -0.0306 3.8136 3.8136 4.2072 4.2072 5.7865 5.7865 6.2182 6.2182 6.7261 6.7261 10.3953 10.3953 k = 0.4677 0.2701 0.3095 ( 7733 PWs) bands (ev): -41.6164 -41.6164 -41.5987 -41.5987 -1.9335 -1.9335 -0.0215 -0.0215 3.6675 3.6675 4.1379 4.1379 5.7717 5.7717 6.3275 6.3275 6.8903 6.8903 10.4487 10.4487 k = 0.4637 0.2677 0.3226 ( 7730 PWs) bands (ev): -41.6163 -41.6163 -41.5989 -41.5989 -1.9118 -1.9118 -0.0114 -0.0114 3.5201 3.5201 4.0675 4.0675 5.7548 5.7548 6.4434 6.4434 7.0591 7.0591 10.4949 10.4949 k = 0.4597 0.2654 0.3358 ( 7726 PWs) bands (ev): -41.6161 -41.6161 -41.5990 -41.5990 -1.8876 -1.8876 -0.0005 -0.0005 3.3726 3.3726 3.9968 3.9968 5.7360 5.7360 6.5648 6.5648 7.2308 7.2308 10.4939 10.4939 k = 0.4556 0.2631 0.3490 ( 7730 PWs) bands (ev): -41.6159 -41.6159 -41.5992 -41.5992 -1.8608 -1.8608 0.0110 0.0110 3.2260 3.2260 3.9264 3.9264 5.7158 5.7158 6.6913 6.6913 7.4045 7.4045 10.4015 10.4015 k = 0.4516 0.2607 0.3622 ( 7732 PWs) bands (ev): -41.6157 -41.6157 -41.5994 -41.5994 -1.8316 -1.8316 0.0231 0.0231 3.0809 3.0809 3.8569 3.8569 5.6944 5.6944 6.8223 6.8223 7.5792 7.5792 10.2660 10.2660 k = 0.4476 0.2584 0.3753 ( 7728 PWs) bands (ev): -41.6155 -41.6155 -41.5996 -41.5996 -1.7999 -1.7999 0.0354 0.0354 2.9381 2.9381 3.7885 3.7885 5.6721 5.6721 6.9574 6.9574 7.7541 7.7541 10.1198 10.1198 k = 0.4435 0.2561 0.3885 ( 7718 PWs) bands (ev): -41.6153 -41.6153 -41.5998 -41.5998 -1.7658 -1.7658 0.0477 0.0477 2.7982 2.7982 3.7215 3.7215 5.6491 5.6491 7.0965 7.0965 7.9284 7.9284 9.9716 9.9716 k = 0.4395 0.2538 0.4017 ( 7724 PWs) bands (ev): -41.6150 -41.6150 -41.6001 -41.6001 -1.7292 -1.7292 0.0597 0.0597 2.6617 2.6617 3.6562 3.6562 5.6255 5.6255 7.2391 7.2391 8.1011 8.1011 9.8247 9.8247 k = 0.4355 0.2514 0.4148 ( 7721 PWs) bands (ev): -41.6147 -41.6147 -41.6003 -41.6003 -1.6903 -1.6903 0.0710 0.0710 2.5294 2.5294 3.5927 3.5927 5.6017 5.6017 7.3853 7.3853 8.2706 8.2706 9.6812 9.6812 k = 0.4315 0.2491 0.4280 ( 7716 PWs) bands (ev): -41.6145 -41.6145 -41.6006 -41.6006 -1.6491 -1.6491 0.0811 0.0811 2.4018 2.4018 3.5312 3.5312 5.5777 5.5777 7.5348 7.5348 8.4344 8.4344 9.5444 9.5444 k = 0.4274 0.2468 0.4412 ( 7723 PWs) bands (ev): -41.6142 -41.6142 -41.6009 -41.6009 -1.6055 -1.6055 0.0895 0.0895 2.2797 2.2797 3.4717 3.4717 5.5538 5.5538 7.6874 7.6874 8.5863 8.5863 9.4202 9.4202 k = 0.4234 0.2444 0.4543 ( 7725 PWs) bands (ev): -41.6139 -41.6139 -41.6012 -41.6012 -1.5598 -1.5598 0.0955 0.0955 2.1640 2.1640 3.4144 3.4144 5.5301 5.5301 7.8432 7.8432 8.7111 8.7111 9.3243 9.3243 k = 0.4194 0.2421 0.4675 ( 7726 PWs) bands (ev): -41.6136 -41.6136 -41.6015 -41.6015 -1.5120 -1.5120 0.0985 0.0985 2.0554 2.0554 3.3594 3.3594 5.5068 5.5068 8.0020 8.0020 8.7733 8.7733 9.2919 9.2919 k = 0.4153 0.2398 0.4807 ( 7732 PWs) bands (ev): -41.6133 -41.6133 -41.6018 -41.6018 -1.4622 -1.4622 0.0975 0.0975 1.9552 1.9552 3.3067 3.3067 5.4839 5.4839 8.1638 8.1638 8.7444 8.7444 9.3518 9.3518 k = 0.4113 0.2375 0.4938 ( 7726 PWs) bands (ev): -41.6130 -41.6130 -41.6021 -41.6021 -1.4106 -1.4106 0.0917 0.0917 1.8642 1.8642 3.2563 3.2563 5.4617 5.4617 8.3284 8.3284 8.6548 8.6548 9.4735 9.4735 k = 0.4073 0.2351 0.5070 ( 7732 PWs) bands (ev): -41.6126 -41.6126 -41.6025 -41.6025 -1.3574 -1.3574 0.0804 0.0804 1.7835 1.7835 3.2083 3.2083 5.4402 5.4402 8.4957 8.4957 8.5408 8.5408 9.6210 9.6210 k = 0.4032 0.2328 0.5202 ( 7734 PWs) bands (ev): -41.6123 -41.6123 -41.6028 -41.6028 -1.3028 -1.3028 0.0628 0.0628 1.7142 1.7142 3.1627 3.1627 5.4196 5.4196 8.4175 8.4175 8.6660 8.6660 9.7787 9.7787 k = 0.3992 0.2305 0.5334 ( 7734 PWs) bands (ev): -41.6120 -41.6120 -41.6031 -41.6031 -1.2473 -1.2473 0.0387 0.0387 1.6570 1.6570 3.1195 3.1195 5.3999 5.3999 8.2913 8.2913 8.8389 8.8389 9.9409 9.9409 k = 0.3952 0.2281 0.5465 ( 7734 PWs) bands (ev): -41.6116 -41.6116 -41.6034 -41.6034 -1.1913 -1.1913 0.0082 0.0082 1.6122 1.6122 3.0789 3.0789 5.3813 5.3813 8.1644 8.1644 9.0145 9.0145 10.1051 10.1051 k = 0.3911 0.2258 0.5597 ( 7734 PWs) bands (ev): -41.6113 -41.6113 -41.6038 -41.6038 -1.1358 -1.1358 -0.0279 -0.0279 1.5801 1.5801 3.0408 3.0408 5.3638 5.3638 8.0382 8.0382 9.1926 9.1926 10.0790 10.0790 k = 0.3871 0.2235 0.5729 ( 7740 PWs) bands (ev): -41.6110 -41.6110 -41.6041 -41.6041 -1.0819 -1.0819 -0.0682 -0.0682 1.5601 1.5601 3.0052 3.0052 5.3475 5.3475 7.9134 7.9134 9.3733 9.3733 10.0386 10.0386 k = 0.3831 0.2212 0.5860 ( 7744 PWs) bands (ev): -41.6107 -41.6107 -41.6043 -41.6043 -1.0315 -1.0315 -0.1100 -0.1100 1.5516 1.5516 2.9721 2.9721 5.3325 5.3325 7.7903 7.7903 9.5564 9.5564 10.0007 10.0007 k = 0.3790 0.2188 0.5992 ( 7750 PWs) bands (ev): -41.6105 -41.6105 -41.6046 -41.6046 -0.9870 -0.9870 -0.1499 -0.1499 1.5537 1.5537 2.9416 2.9416 5.3188 5.3188 7.6692 7.6692 9.7416 9.7416 9.9655 9.9655 k = 0.3750 0.2165 0.6124 ( 7728 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9523 -0.9523 -0.1830 -0.1830 1.5653 1.5653 2.9136 2.9136 5.3065 5.3065 7.5503 7.5503 9.9159 9.9159 9.9459 9.9459 k = 0.6250-0.0722 0.4082 ( 7728 PWs) bands (ev): -41.6103 -41.6103 -41.6048 -41.6048 -0.9523 -0.9523 -0.1830 -0.1830 1.5653 1.5653 2.9136 2.9136 5.3065 5.3065 7.5503 7.5503 9.9159 9.9159 9.9459 9.9459 k = 0.6181-0.0842 0.4082 ( 7752 PWs) bands (ev): -41.6100 -41.6100 -41.6051 -41.6051 -0.9056 -0.9056 -0.2298 -0.2298 1.5963 1.5963 2.8689 2.8689 5.2872 5.2872 7.3495 7.3495 10.0548 10.0548 10.0794 10.0794 k = 0.6111-0.0962 0.4082 ( 7740 PWs) bands (ev): -41.6097 -41.6097 -41.6053 -41.6053 -0.8631 -0.8631 -0.2739 -0.2739 1.6342 1.6342 2.8268 2.8268 5.2691 5.2691 7.1525 7.1525 10.1954 10.1954 10.2146 10.2146 k = 0.6042-0.1083 0.4082 ( 7746 PWs) bands (ev): -41.6095 -41.6095 -41.6056 -41.6056 -0.8248 -0.8248 -0.3153 -0.3153 1.6788 1.6788 2.7871 2.7871 5.2521 5.2521 6.9599 6.9599 10.3376 10.3376 10.3512 10.3512 k = 0.5972-0.1203 0.4082 ( 7748 PWs) bands (ev): -41.6092 -41.6092 -41.6058 -41.6058 -0.7906 -0.7906 -0.3541 -0.3541 1.7296 1.7296 2.7499 2.7499 5.2363 5.2363 6.7720 6.7720 10.4813 10.4813 10.4891 10.4891 k = 0.5903-0.1323 0.4082 ( 7740 PWs) bands (ev): -41.6090 -41.6090 -41.6061 -41.6061 -0.7604 -0.7604 -0.3903 -0.3903 1.7862 1.7862 2.7153 2.7153 5.2216 5.2216 6.5893 6.5893 10.6261 10.6261 10.6280 10.6280 k = 0.5833-0.1443 0.4082 ( 7746 PWs) bands (ev): -41.6088 -41.6088 -41.6063 -41.6063 -0.7340 -0.7340 -0.4238 -0.4238 1.8479 1.8479 2.6832 2.6832 5.2081 5.2081 6.4123 6.4123 10.7674 10.7674 10.7717 10.7717 k = 0.5764-0.1564 0.4082 ( 7736 PWs) bands (ev): -41.6086 -41.6086 -41.6065 -41.6065 -0.7111 -0.7111 -0.4546 -0.4546 1.9137 1.9137 2.6536 2.6536 5.1957 5.1957 6.2417 6.2417 10.9069 10.9069 10.9179 10.9179 k = 0.5694-0.1684 0.4082 ( 7730 PWs) bands (ev): -41.6084 -41.6084 -41.6066 -41.6066 -0.6916 -0.6916 -0.4827 -0.4827 1.9828 1.9828 2.6266 2.6266 5.1844 5.1844 6.0782 6.0782 11.0460 11.0460 11.0639 11.0639 k = 0.5625-0.1804 0.4082 ( 7730 PWs) bands (ev): -41.6082 -41.6082 -41.6068 -41.6068 -0.6750 -0.6750 -0.5082 -0.5082 2.0539 2.0539 2.6021 2.6021 5.1742 5.1742 5.9226 5.9226 11.1837 11.1837 11.2091 11.2091 k = 0.5556-0.1925 0.4082 ( 7734 PWs) bands (ev): -41.6081 -41.6081 -41.6070 -41.6070 -0.6611 -0.6611 -0.5310 -0.5310 2.1257 2.1257 2.5803 2.5803 5.1651 5.1651 5.7762 5.7762 11.3192 11.3192 11.3526 11.3526 k = 0.5486-0.2045 0.4082 ( 7744 PWs) bands (ev): -41.6080 -41.6080 -41.6071 -41.6071 -0.6495 -0.6495 -0.5511 -0.5511 2.1965 2.1965 2.5609 2.5609 5.1571 5.1571 5.6402 5.6402 11.4510 11.4510 11.4931 11.4931 k = 0.5417-0.2165 0.4082 ( 7740 PWs) bands (ev): -41.6079 -41.6079 -41.6072 -41.6072 -0.6401 -0.6401 -0.5686 -0.5686 2.2647 2.2647 2.5442 2.5442 5.1501 5.1501 5.5161 5.5161 11.5773 11.5773 11.6286 11.6286 k = 0.5347-0.2285 0.4082 ( 7740 PWs) bands (ev): -41.6078 -41.6078 -41.6073 -41.6073 -0.6326 -0.6326 -0.5833 -0.5833 2.3282 2.3282 2.5300 2.5300 5.1443 5.1443 5.4057 5.4057 11.6956 11.6956 11.7568 11.7568 k = 0.5278-0.2406 0.4082 ( 7748 PWs) bands (ev): -41.6077 -41.6077 -41.6074 -41.6074 -0.6267 -0.6267 -0.5954 -0.5954 2.3847 2.3847 2.5184 2.5184 5.1395 5.1395 5.3111 5.3111 11.8027 11.8027 11.8739 11.8739 k = 0.5208-0.2526 0.4082 ( 7756 PWs) bands (ev): -41.6076 -41.6076 -41.6075 -41.6075 -0.6223 -0.6223 -0.6048 -0.6048 2.4320 2.4320 2.5093 2.5093 5.1358 5.1358 5.2344 5.2344 11.8943 11.8943 11.9720 11.9720 k = 0.5139-0.2646 0.4082 ( 7764 PWs) bands (ev): -41.6076 -41.6076 -41.6075 -41.6075 -0.6192 -0.6192 -0.6115 -0.6115 2.4678 2.4678 2.5029 2.5029 5.1331 5.1331 5.1777 5.1777 11.9654 11.9654 12.0047 12.0047 k = 0.5069-0.2766 0.4082 ( 7768 PWs) bands (ev): -41.6076 -41.6076 -41.6075 -41.6075 -0.6175 -0.6175 -0.6155 -0.6155 2.4901 2.4901 2.4990 2.4990 5.1315 5.1315 5.1428 5.1428 12.0108 12.0108 12.0210 12.0210 k = 0.5000-0.2887 0.4082 ( 7768 PWs) bands (ev): -41.6075 -41.6075 -41.6075 -41.6075 -0.6169 -0.6169 -0.6169 -0.6169 2.4977 2.4977 2.4977 2.4977 5.1310 5.1310 5.1310 5.1310 12.0265 12.0265 12.0265 12.0265 Writing output data file LiAl.save init_run : 0.19s CPU 0.29s WALL ( 1 calls) electrons : 81.67s CPU 82.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 81.66s CPU 82.90s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 332 calls) cegterg : 69.76s CPU 70.48s WALL ( 378 calls) Called by sum_band: Called by *egterg: h_psi : 58.20s CPU 58.90s WALL ( 6094 calls) s_psi : 1.72s CPU 1.65s WALL ( 6094 calls) g_psi : 0.15s CPU 0.16s WALL ( 5384 calls) cdiaghg : 13.28s CPU 13.54s WALL ( 5716 calls) cegterg:over : 1.71s CPU 1.86s WALL ( 5384 calls) cegterg:upda : 2.19s CPU 2.11s WALL ( 5384 calls) cegterg:last : 0.99s CPU 1.06s WALL ( 1119 calls) cdiaghg:chol : 0.77s CPU 0.88s WALL ( 5716 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 5716 calls) cdiaghg:para : 0.92s CPU 0.98s WALL ( 11432 calls) Called by h_psi: h_psi:vloc : 54.22s CPU 54.95s WALL ( 6094 calls) h_psi:vnl : 3.88s CPU 3.85s WALL ( 6094 calls) add_vuspsi : 1.94s CPU 1.96s WALL ( 6094 calls) General routines calbec : 1.92s CPU 1.88s WALL ( 6094 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 51.28s CPU 52.05s WALL ( 305724 calls) davcio : 0.08s CPU 0.15s WALL ( 664 calls) Parallel routines fft_scatter : 16.40s CPU 16.71s WALL ( 305739 calls) PWSCF : 1m31.85s CPU 1m42.69s WALL This run was terminated on: 19:29:45 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=