Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 56 46 14 1350 992 173 Max 57 47 15 1353 1006 175 Sum 2031 1663 511 48645 36049 6249 bravais-lattice index = 14 lattice parameter (alat) = 8.8399 a.u. unit-cell volume = 487.3241 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.839916 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.598991 celldm(5)= -0.337118 celldm(6)= -0.063891 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.063891 0.997957 0.000000 ) a(3) = ( -0.337118 -0.621800 0.706906 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.064022 0.533206 ) b(2) = ( 0.000000 1.002047 0.881409 ) b(3) = ( 0.000000 0.000000 1.414615 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 148 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.2020879), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.4041758), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 0.6062637), wk = 0.0068027 k( 5) = ( 0.0000000 0.1431496 0.1259155), wk = 0.0068027 k( 6) = ( 0.0000000 0.1431496 0.3280034), wk = 0.0068027 k( 7) = ( 0.0000000 0.1431496 0.5300913), wk = 0.0068027 k( 8) = ( 0.0000000 0.1431496 0.7321792), wk = 0.0068027 k( 9) = ( 0.0000000 0.1431496 -0.4803481), wk = 0.0068027 k( 10) = ( 0.0000000 0.1431496 -0.2782602), wk = 0.0068027 k( 11) = ( 0.0000000 0.1431496 -0.0761723), wk = 0.0068027 k( 12) = ( 0.0000000 0.2862992 0.2518311), wk = 0.0068027 k( 13) = ( 0.0000000 0.2862992 0.4539190), wk = 0.0068027 k( 14) = ( 0.0000000 0.2862992 0.6560069), wk = 0.0068027 k( 15) = ( 0.0000000 0.2862992 0.8580948), wk = 0.0068027 k( 16) = ( 0.0000000 0.2862992 -0.3544326), wk = 0.0068027 k( 17) = ( 0.0000000 0.2862992 -0.1523447), wk = 0.0068027 k( 18) = ( 0.0000000 0.2862992 0.0497432), wk = 0.0068027 k( 19) = ( 0.0000000 0.4294489 0.3777466), wk = 0.0068027 k( 20) = ( 0.0000000 0.4294489 0.5798345), wk = 0.0068027 k( 21) = ( 0.0000000 0.4294489 0.7819224), wk = 0.0068027 k( 22) = ( 0.0000000 0.4294489 0.9840103), wk = 0.0068027 k( 23) = ( 0.0000000 0.4294489 -0.2285170), wk = 0.0068027 k( 24) = ( 0.0000000 0.4294489 -0.0264291), wk = 0.0068027 k( 25) = ( 0.0000000 0.4294489 0.1756587), wk = 0.0068027 k( 26) = ( 0.1666667 0.0106703 0.0888677), wk = 0.0068027 k( 27) = ( 0.1666667 0.0106703 0.2909556), wk = 0.0068027 k( 28) = ( 0.1666667 0.0106703 0.4930435), wk = 0.0068027 k( 29) = ( 0.1666667 0.0106703 0.6951314), wk = 0.0068027 k( 30) = ( 0.1666667 0.0106703 -0.5173959), wk = 0.0068027 k( 31) = ( 0.1666667 0.0106703 -0.3153080), wk = 0.0068027 k( 32) = ( 0.1666667 0.0106703 -0.1132202), wk = 0.0068027 k( 33) = ( 0.1666667 0.1538200 0.2147833), wk = 0.0068027 k( 34) = ( 0.1666667 0.1538200 0.4168712), wk = 0.0068027 k( 35) = ( 0.1666667 0.1538200 0.6189591), wk = 0.0068027 k( 36) = ( 0.1666667 0.1538200 0.8210470), wk = 0.0068027 k( 37) = ( 0.1666667 0.1538200 -0.3914804), wk = 0.0068027 k( 38) = ( 0.1666667 0.1538200 -0.1893925), wk = 0.0068027 k( 39) = ( 0.1666667 0.1538200 0.0126954), wk = 0.0068027 k( 40) = ( 0.1666667 0.2969696 0.3406988), wk = 0.0068027 k( 41) = ( 0.1666667 0.2969696 0.5427867), wk = 0.0068027 k( 42) = ( 0.1666667 0.2969696 0.7448746), wk = 0.0068027 k( 43) = ( 0.1666667 0.2969696 0.9469625), wk = 0.0068027 k( 44) = ( 0.1666667 0.2969696 -0.2655648), wk = 0.0068027 k( 45) = ( 0.1666667 0.2969696 -0.0634770), wk = 0.0068027 k( 46) = ( 0.1666667 0.2969696 0.1386109), wk = 0.0068027 k( 47) = ( 0.1666667 0.4401192 0.4666144), wk = 0.0068027 k( 48) = ( 0.1666667 0.4401192 0.6687023), wk = 0.0068027 k( 49) = ( 0.1666667 0.4401192 0.8707902), wk = 0.0068027 k( 50) = ( 0.1666667 0.4401192 1.0728781), wk = 0.0068027 k( 51) = ( 0.1666667 0.4401192 -0.1396493), wk = 0.0068027 k( 52) = ( 0.1666667 0.4401192 0.0624386), wk = 0.0068027 k( 53) = ( 0.1666667 0.4401192 0.2645265), wk = 0.0068027 k( 54) = ( 0.1666667 -0.4187785 -0.2888789), wk = 0.0068027 k( 55) = ( 0.1666667 -0.4187785 -0.0867910), wk = 0.0068027 k( 56) = ( 0.1666667 -0.4187785 0.1152969), wk = 0.0068027 k( 57) = ( 0.1666667 -0.4187785 0.3173848), wk = 0.0068027 k( 58) = ( 0.1666667 -0.4187785 -0.8951426), wk = 0.0068027 k( 59) = ( 0.1666667 -0.4187785 -0.6930547), wk = 0.0068027 k( 60) = ( 0.1666667 -0.4187785 -0.4909668), wk = 0.0068027 k( 61) = ( 0.1666667 -0.2756289 -0.1629634), wk = 0.0068027 k( 62) = ( 0.1666667 -0.2756289 0.0391245), wk = 0.0068027 k( 63) = ( 0.1666667 -0.2756289 0.2412124), wk = 0.0068027 k( 64) = ( 0.1666667 -0.2756289 0.4433003), wk = 0.0068027 k( 65) = ( 0.1666667 -0.2756289 -0.7692270), wk = 0.0068027 k( 66) = ( 0.1666667 -0.2756289 -0.5671391), wk = 0.0068027 k( 67) = ( 0.1666667 -0.2756289 -0.3650512), wk = 0.0068027 k( 68) = ( 0.1666667 -0.1324793 -0.0370478), wk = 0.0068027 k( 69) = ( 0.1666667 -0.1324793 0.1650401), wk = 0.0068027 k( 70) = ( 0.1666667 -0.1324793 0.3671280), wk = 0.0068027 k( 71) = ( 0.1666667 -0.1324793 0.5692159), wk = 0.0068027 k( 72) = ( 0.1666667 -0.1324793 -0.6433115), wk = 0.0068027 k( 73) = ( 0.1666667 -0.1324793 -0.4412236), wk = 0.0068027 k( 74) = ( 0.1666667 -0.1324793 -0.2391357), wk = 0.0068027 k( 75) = ( 0.3333333 0.0213407 0.1777355), wk = 0.0068027 k( 76) = ( 0.3333333 0.0213407 0.3798234), wk = 0.0068027 k( 77) = ( 0.3333333 0.0213407 0.5819113), wk = 0.0068027 k( 78) = ( 0.3333333 0.0213407 0.7839991), wk = 0.0068027 k( 79) = ( 0.3333333 0.0213407 -0.4285282), wk = 0.0068027 k( 80) = ( 0.3333333 0.0213407 -0.2264403), wk = 0.0068027 k( 81) = ( 0.3333333 0.0213407 -0.0243524), wk = 0.0068027 k( 82) = ( 0.3333333 0.1644903 0.3036510), wk = 0.0068027 k( 83) = ( 0.3333333 0.1644903 0.5057389), wk = 0.0068027 k( 84) = ( 0.3333333 0.1644903 0.7078268), wk = 0.0068027 k( 85) = ( 0.3333333 0.1644903 0.9099147), wk = 0.0068027 k( 86) = ( 0.3333333 0.1644903 -0.3026127), wk = 0.0068027 k( 87) = ( 0.3333333 0.1644903 -0.1005248), wk = 0.0068027 k( 88) = ( 0.3333333 0.1644903 0.1015631), wk = 0.0068027 k( 89) = ( 0.3333333 0.3076399 0.4295666), wk = 0.0068027 k( 90) = ( 0.3333333 0.3076399 0.6316545), wk = 0.0068027 k( 91) = ( 0.3333333 0.3076399 0.8337423), wk = 0.0068027 k( 92) = ( 0.3333333 0.3076399 1.0358302), wk = 0.0068027 k( 93) = ( 0.3333333 0.3076399 -0.1766971), wk = 0.0068027 k( 94) = ( 0.3333333 0.3076399 0.0253908), wk = 0.0068027 k( 95) = ( 0.3333333 0.3076399 0.2274787), wk = 0.0068027 k( 96) = ( 0.3333333 0.4507895 0.5554821), wk = 0.0068027 k( 97) = ( 0.3333333 0.4507895 0.7575700), wk = 0.0068027 k( 98) = ( 0.3333333 0.4507895 0.9596579), wk = 0.0068027 k( 99) = ( 0.3333333 0.4507895 1.1617458), wk = 0.0068027 k( 100) = ( 0.3333333 0.4507895 -0.0507816), wk = 0.0068027 k( 101) = ( 0.3333333 0.4507895 0.1513063), wk = 0.0068027 k( 102) = ( 0.3333333 0.4507895 0.3533942), wk = 0.0068027 k( 103) = ( 0.3333333 -0.4081082 -0.2000112), wk = 0.0068027 k( 104) = ( 0.3333333 -0.4081082 0.0020767), wk = 0.0068027 k( 105) = ( 0.3333333 -0.4081082 0.2041646), wk = 0.0068027 k( 106) = ( 0.3333333 -0.4081082 0.4062525), wk = 0.0068027 k( 107) = ( 0.3333333 -0.4081082 -0.8062748), wk = 0.0068027 k( 108) = ( 0.3333333 -0.4081082 -0.6041870), wk = 0.0068027 k( 109) = ( 0.3333333 -0.4081082 -0.4020991), wk = 0.0068027 k( 110) = ( 0.3333333 -0.2649585 -0.0740956), wk = 0.0068027 k( 111) = ( 0.3333333 -0.2649585 0.1279923), wk = 0.0068027 k( 112) = ( 0.3333333 -0.2649585 0.3300802), wk = 0.0068027 k( 113) = ( 0.3333333 -0.2649585 0.5321681), wk = 0.0068027 k( 114) = ( 0.3333333 -0.2649585 -0.6803593), wk = 0.0068027 k( 115) = ( 0.3333333 -0.2649585 -0.4782714), wk = 0.0068027 k( 116) = ( 0.3333333 -0.2649585 -0.2761835), wk = 0.0068027 k( 117) = ( 0.3333333 -0.1218089 0.0518199), wk = 0.0068027 k( 118) = ( 0.3333333 -0.1218089 0.2539078), wk = 0.0068027 k( 119) = ( 0.3333333 -0.1218089 0.4559957), wk = 0.0068027 k( 120) = ( 0.3333333 -0.1218089 0.6580836), wk = 0.0068027 k( 121) = ( 0.3333333 -0.1218089 -0.5544437), wk = 0.0068027 k( 122) = ( 0.3333333 -0.1218089 -0.3523559), wk = 0.0068027 k( 123) = ( 0.3333333 -0.1218089 -0.1502680), wk = 0.0068027 k( 124) = ( -0.5000000 -0.0320110 -0.2666032), wk = 0.0034014 k( 125) = ( -0.5000000 -0.0320110 -0.0645153), wk = 0.0068027 k( 126) = ( -0.5000000 -0.0320110 0.1375726), wk = 0.0068027 k( 127) = ( -0.5000000 -0.0320110 0.3396605), wk = 0.0068027 k( 128) = ( -0.5000000 0.1111386 -0.1406877), wk = 0.0068027 k( 129) = ( -0.5000000 0.1111386 0.0614002), wk = 0.0068027 k( 130) = ( -0.5000000 0.1111386 0.2634881), wk = 0.0068027 k( 131) = ( -0.5000000 0.1111386 0.4655760), wk = 0.0068027 k( 132) = ( -0.5000000 0.1111386 -0.7469513), wk = 0.0068027 k( 133) = ( -0.5000000 0.1111386 -0.5448634), wk = 0.0068027 k( 134) = ( -0.5000000 0.1111386 -0.3427756), wk = 0.0068027 k( 135) = ( -0.5000000 0.2542882 -0.0147721), wk = 0.0068027 k( 136) = ( -0.5000000 0.2542882 0.1873158), wk = 0.0068027 k( 137) = ( -0.5000000 0.2542882 0.3894037), wk = 0.0068027 k( 138) = ( -0.5000000 0.2542882 0.5914916), wk = 0.0068027 k( 139) = ( -0.5000000 0.2542882 -0.6210358), wk = 0.0068027 k( 140) = ( -0.5000000 0.2542882 -0.4189479), wk = 0.0068027 k( 141) = ( -0.5000000 0.2542882 -0.2168600), wk = 0.0068027 k( 142) = ( -0.5000000 0.3974378 0.1111434), wk = 0.0068027 k( 143) = ( -0.5000000 0.3974378 0.3132313), wk = 0.0068027 k( 144) = ( -0.5000000 0.3974378 0.5153192), wk = 0.0068027 k( 145) = ( -0.5000000 0.3974378 0.7174071), wk = 0.0068027 k( 146) = ( -0.5000000 0.3974378 -0.4951202), wk = 0.0068027 k( 147) = ( -0.5000000 0.3974378 -0.2930324), wk = 0.0068027 k( 148) = ( -0.5000000 0.3974378 -0.0909445), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0068027 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0068027 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0068027 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0068027 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0068027 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0068027 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0068027 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0068027 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0068027 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0068027 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0068027 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0068027 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0068027 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0068027 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0068027 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0068027 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0068027 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0068027 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0068027 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0068027 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0068027 k( 26) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0068027 k( 27) = ( 0.1666667 0.0000000 0.1428571), wk = 0.0068027 k( 28) = ( 0.1666667 0.0000000 0.2857143), wk = 0.0068027 k( 29) = ( 0.1666667 0.0000000 0.4285714), wk = 0.0068027 k( 30) = ( 0.1666667 0.0000000 -0.4285714), wk = 0.0068027 k( 31) = ( 0.1666667 0.0000000 -0.2857143), wk = 0.0068027 k( 32) = ( 0.1666667 0.0000000 -0.1428571), wk = 0.0068027 k( 33) = ( 0.1666667 0.1428571 0.0000000), wk = 0.0068027 k( 34) = ( 0.1666667 0.1428571 0.1428571), wk = 0.0068027 k( 35) = ( 0.1666667 0.1428571 0.2857143), wk = 0.0068027 k( 36) = ( 0.1666667 0.1428571 0.4285714), wk = 0.0068027 k( 37) = ( 0.1666667 0.1428571 -0.4285714), wk = 0.0068027 k( 38) = ( 0.1666667 0.1428571 -0.2857143), wk = 0.0068027 k( 39) = ( 0.1666667 0.1428571 -0.1428571), wk = 0.0068027 k( 40) = ( 0.1666667 0.2857143 0.0000000), wk = 0.0068027 k( 41) = ( 0.1666667 0.2857143 0.1428571), wk = 0.0068027 k( 42) = ( 0.1666667 0.2857143 0.2857143), wk = 0.0068027 k( 43) = ( 0.1666667 0.2857143 0.4285714), wk = 0.0068027 k( 44) = ( 0.1666667 0.2857143 -0.4285714), wk = 0.0068027 k( 45) = ( 0.1666667 0.2857143 -0.2857143), wk = 0.0068027 k( 46) = ( 0.1666667 0.2857143 -0.1428571), wk = 0.0068027 k( 47) = ( 0.1666667 0.4285714 -0.0000000), wk = 0.0068027 k( 48) = ( 0.1666667 0.4285714 0.1428571), wk = 0.0068027 k( 49) = ( 0.1666667 0.4285714 0.2857143), wk = 0.0068027 k( 50) = ( 0.1666667 0.4285714 0.4285714), wk = 0.0068027 k( 51) = ( 0.1666667 0.4285714 -0.4285714), wk = 0.0068027 k( 52) = ( 0.1666667 0.4285714 -0.2857143), wk = 0.0068027 k( 53) = ( 0.1666667 0.4285714 -0.1428571), wk = 0.0068027 k( 54) = ( 0.1666667 -0.4285714 -0.0000000), wk = 0.0068027 k( 55) = ( 0.1666667 -0.4285714 0.1428571), wk = 0.0068027 k( 56) = ( 0.1666667 -0.4285714 0.2857143), wk = 0.0068027 k( 57) = ( 0.1666667 -0.4285714 0.4285714), wk = 0.0068027 k( 58) = ( 0.1666667 -0.4285714 -0.4285714), wk = 0.0068027 k( 59) = ( 0.1666667 -0.4285714 -0.2857143), wk = 0.0068027 k( 60) = ( 0.1666667 -0.4285714 -0.1428571), wk = 0.0068027 k( 61) = ( 0.1666667 -0.2857143 0.0000000), wk = 0.0068027 k( 62) = ( 0.1666667 -0.2857143 0.1428571), wk = 0.0068027 k( 63) = ( 0.1666667 -0.2857143 0.2857143), wk = 0.0068027 k( 64) = ( 0.1666667 -0.2857143 0.4285714), wk = 0.0068027 k( 65) = ( 0.1666667 -0.2857143 -0.4285714), wk = 0.0068027 k( 66) = ( 0.1666667 -0.2857143 -0.2857143), wk = 0.0068027 k( 67) = ( 0.1666667 -0.2857143 -0.1428571), wk = 0.0068027 k( 68) = ( 0.1666667 -0.1428571 -0.0000000), wk = 0.0068027 k( 69) = ( 0.1666667 -0.1428571 0.1428571), wk = 0.0068027 k( 70) = ( 0.1666667 -0.1428571 0.2857143), wk = 0.0068027 k( 71) = ( 0.1666667 -0.1428571 0.4285714), wk = 0.0068027 k( 72) = ( 0.1666667 -0.1428571 -0.4285714), wk = 0.0068027 k( 73) = ( 0.1666667 -0.1428571 -0.2857143), wk = 0.0068027 k( 74) = ( 0.1666667 -0.1428571 -0.1428571), wk = 0.0068027 k( 75) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0068027 k( 76) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0068027 k( 77) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0068027 k( 78) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0068027 k( 79) = ( 0.3333333 0.0000000 -0.4285714), wk = 0.0068027 k( 80) = ( 0.3333333 0.0000000 -0.2857143), wk = 0.0068027 k( 81) = ( 0.3333333 0.0000000 -0.1428571), wk = 0.0068027 k( 82) = ( 0.3333333 0.1428571 -0.0000000), wk = 0.0068027 k( 83) = ( 0.3333333 0.1428571 0.1428571), wk = 0.0068027 k( 84) = ( 0.3333333 0.1428571 0.2857143), wk = 0.0068027 k( 85) = ( 0.3333333 0.1428571 0.4285714), wk = 0.0068027 k( 86) = ( 0.3333333 0.1428571 -0.4285714), wk = 0.0068027 k( 87) = ( 0.3333333 0.1428571 -0.2857143), wk = 0.0068027 k( 88) = ( 0.3333333 0.1428571 -0.1428571), wk = 0.0068027 k( 89) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0068027 k( 90) = ( 0.3333333 0.2857143 0.1428571), wk = 0.0068027 k( 91) = ( 0.3333333 0.2857143 0.2857143), wk = 0.0068027 k( 92) = ( 0.3333333 0.2857143 0.4285714), wk = 0.0068027 k( 93) = ( 0.3333333 0.2857143 -0.4285714), wk = 0.0068027 k( 94) = ( 0.3333333 0.2857143 -0.2857143), wk = 0.0068027 k( 95) = ( 0.3333333 0.2857143 -0.1428571), wk = 0.0068027 k( 96) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0068027 k( 97) = ( 0.3333333 0.4285714 0.1428571), wk = 0.0068027 k( 98) = ( 0.3333333 0.4285714 0.2857143), wk = 0.0068027 k( 99) = ( 0.3333333 0.4285714 0.4285714), wk = 0.0068027 k( 100) = ( 0.3333333 0.4285714 -0.4285714), wk = 0.0068027 k( 101) = ( 0.3333333 0.4285714 -0.2857143), wk = 0.0068027 k( 102) = ( 0.3333333 0.4285714 -0.1428571), wk = 0.0068027 k( 103) = ( 0.3333333 -0.4285714 0.0000000), wk = 0.0068027 k( 104) = ( 0.3333333 -0.4285714 0.1428571), wk = 0.0068027 k( 105) = ( 0.3333333 -0.4285714 0.2857143), wk = 0.0068027 k( 106) = ( 0.3333333 -0.4285714 0.4285714), wk = 0.0068027 k( 107) = ( 0.3333333 -0.4285714 -0.4285714), wk = 0.0068027 k( 108) = ( 0.3333333 -0.4285714 -0.2857143), wk = 0.0068027 k( 109) = ( 0.3333333 -0.4285714 -0.1428571), wk = 0.0068027 k( 110) = ( 0.3333333 -0.2857143 0.0000000), wk = 0.0068027 k( 111) = ( 0.3333333 -0.2857143 0.1428571), wk = 0.0068027 k( 112) = ( 0.3333333 -0.2857143 0.2857143), wk = 0.0068027 k( 113) = ( 0.3333333 -0.2857143 0.4285714), wk = 0.0068027 k( 114) = ( 0.3333333 -0.2857143 -0.4285714), wk = 0.0068027 k( 115) = ( 0.3333333 -0.2857143 -0.2857143), wk = 0.0068027 k( 116) = ( 0.3333333 -0.2857143 -0.1428571), wk = 0.0068027 k( 117) = ( 0.3333333 -0.1428571 -0.0000000), wk = 0.0068027 k( 118) = ( 0.3333333 -0.1428571 0.1428571), wk = 0.0068027 k( 119) = ( 0.3333333 -0.1428571 0.2857143), wk = 0.0068027 k( 120) = ( 0.3333333 -0.1428571 0.4285714), wk = 0.0068027 k( 121) = ( 0.3333333 -0.1428571 -0.4285714), wk = 0.0068027 k( 122) = ( 0.3333333 -0.1428571 -0.2857143), wk = 0.0068027 k( 123) = ( 0.3333333 -0.1428571 -0.1428571), wk = 0.0068027 k( 124) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0034014 k( 125) = ( -0.5000000 -0.0000000 0.1428571), wk = 0.0068027 k( 126) = ( -0.5000000 -0.0000000 0.2857143), wk = 0.0068027 k( 127) = ( -0.5000000 -0.0000000 0.4285714), wk = 0.0068027 k( 128) = ( -0.5000000 0.1428571 0.0000000), wk = 0.0068027 k( 129) = ( -0.5000000 0.1428571 0.1428571), wk = 0.0068027 k( 130) = ( -0.5000000 0.1428571 0.2857143), wk = 0.0068027 k( 131) = ( -0.5000000 0.1428571 0.4285714), wk = 0.0068027 k( 132) = ( -0.5000000 0.1428571 -0.4285714), wk = 0.0068027 k( 133) = ( -0.5000000 0.1428571 -0.2857143), wk = 0.0068027 k( 134) = ( -0.5000000 0.1428571 -0.1428571), wk = 0.0068027 k( 135) = ( -0.5000000 0.2857143 0.0000000), wk = 0.0068027 k( 136) = ( -0.5000000 0.2857143 0.1428571), wk = 0.0068027 k( 137) = ( -0.5000000 0.2857143 0.2857143), wk = 0.0068027 k( 138) = ( -0.5000000 0.2857143 0.4285714), wk = 0.0068027 k( 139) = ( -0.5000000 0.2857143 -0.4285714), wk = 0.0068027 k( 140) = ( -0.5000000 0.2857143 -0.2857143), wk = 0.0068027 k( 141) = ( -0.5000000 0.2857143 -0.1428571), wk = 0.0068027 k( 142) = ( -0.5000000 0.4285714 0.0000000), wk = 0.0068027 k( 143) = ( -0.5000000 0.4285714 0.1428571), wk = 0.0068027 k( 144) = ( -0.5000000 0.4285714 0.2857143), wk = 0.0068027 k( 145) = ( -0.5000000 0.4285714 0.4285714), wk = 0.0068027 k( 146) = ( -0.5000000 0.4285714 -0.4285714), wk = 0.0068027 k( 147) = ( -0.5000000 0.4285714 -0.2857143), wk = 0.0068027 k( 148) = ( -0.5000000 0.4285714 -0.1428571), wk = 0.0068027 Dense grid: 48645 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 36049 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 270, 34) NL pseudopotentials 0.12 Mb ( 135, 56) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1351) G-vector shells 0.01 Mb ( 1218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 270, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 25.98733, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 15.4 secs total energy = -219.08152214 Ry Harris-Foulkes estimate = -219.76100573 Ry estimated scf accuracy < 0.92546481 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 2.5 total cpu time spent up to now is 25.7 secs total energy = -219.31488370 Ry Harris-Foulkes estimate = -219.56361243 Ry estimated scf accuracy < 0.47805440 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs total energy = -219.42466768 Ry Harris-Foulkes estimate = -219.42653205 Ry estimated scf accuracy < 0.00656859 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 3.5 total cpu time spent up to now is 46.2 secs total energy = -219.42602495 Ry Harris-Foulkes estimate = -219.42608647 Ry estimated scf accuracy < 0.00024284 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-07, avg # of iterations = 2.9 total cpu time spent up to now is 56.7 secs total energy = -219.42608604 Ry Harris-Foulkes estimate = -219.42608432 Ry estimated scf accuracy < 0.00000341 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 69.4 secs total energy = -219.42608838 Ry Harris-Foulkes estimate = -219.42608796 Ry estimated scf accuracy < 0.00000049 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 2.1 total cpu time spent up to now is 79.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4533 PWs) bands (ev): -48.8822 -48.8822 -48.8725 -48.8725 -20.9519 -20.9519 -20.9076 -20.9076 -20.7786 -20.7786 -20.7691 -20.7691 -20.7388 -20.7388 -20.7140 -20.7140 -11.0434 -11.0434 -1.2306 -1.2306 -0.4729 -0.4729 0.1408 0.1408 0.2339 0.2339 5.8722 5.8722 6.8705 6.8705 7.4164 7.4164 10.2178 10.2178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2021 ( 4521 PWs) bands (ev): -48.8818 -48.8818 -48.8728 -48.8728 -20.9504 -20.9504 -20.9112 -20.9112 -20.7785 -20.7785 -20.7656 -20.7656 -20.7439 -20.7439 -20.7146 -20.7146 -11.0170 -11.0170 -1.4430 -1.4430 -0.3383 -0.3383 0.0819 0.0819 0.3408 0.3408 5.9724 5.9724 6.6296 6.6296 7.2995 7.2995 10.2188 10.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4042 ( 4521 PWs) bands (ev): -48.8808 -48.8808 -48.8737 -48.8737 -20.9478 -20.9478 -20.9208 -20.9208 -20.7809 -20.7809 -20.7557 -20.7557 -20.7540 -20.7540 -20.7146 -20.7146 -10.9576 -10.9576 -1.6899 -1.6899 -0.3972 -0.3972 -0.0411 -0.0411 0.7297 0.7297 5.6188 5.6188 6.1488 6.1488 7.8760 7.8760 10.4904 10.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6063 ( 4512 PWs) bands (ev): -48.8799 -48.8799 -48.8744 -48.8744 -20.9464 -20.9464 -20.9297 -20.9297 -20.7835 -20.7835 -20.7642 -20.7642 -20.7433 -20.7433 -20.7139 -20.7139 -10.9099 -10.9099 -1.7990 -1.7990 -0.5134 -0.5134 -0.1317 -0.1317 1.0378 1.0378 4.9043 4.9043 6.2260 6.2260 8.8227 8.8227 10.3916 10.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.1259 ( 4523 PWs) bands (ev): -48.8817 -48.8817 -48.8729 -48.8729 -20.9500 -20.9500 -20.9106 -20.9106 -20.7757 -20.7757 -20.7686 -20.7686 -20.7415 -20.7415 -20.7177 -20.7177 -11.0189 -11.0189 -1.2500 -1.2500 -0.6255 -0.6255 0.1399 0.1399 0.3270 0.3270 6.0274 6.0274 6.9456 6.9456 7.1530 7.1530 10.2739 10.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.3280 ( 4516 PWs) bands (ev): -48.8809 -48.8809 -48.8736 -48.8736 -20.9475 -20.9475 -20.9176 -20.9176 -20.7767 -20.7767 -20.7609 -20.7609 -20.7512 -20.7512 -20.7184 -20.7184 -10.9692 -10.9692 -1.4370 -1.4370 -0.6225 -0.6225 0.0386 0.0386 0.5227 0.5227 5.9803 5.9803 6.3818 6.3818 7.4703 7.4703 9.9707 9.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.5301 ( 4510 PWs) bands (ev): -48.8799 -48.8799 -48.8745 -48.8745 -20.9451 -20.9451 -20.9273 -20.9273 -20.7800 -20.7800 -20.7621 -20.7621 -20.7480 -20.7480 -20.7177 -20.7177 -10.9180 -10.9180 -1.6535 -1.6535 -0.6261 -0.6261 -0.0996 -0.0996 0.8685 0.8685 5.2169 5.2169 6.3983 6.3983 8.3275 8.3275 9.8531 9.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.7322 ( 4505 PWs) bands (ev): -48.8795 -48.8795 -48.8749 -48.8749 -20.9443 -20.9443 -20.9315 -20.9315 -20.7814 -20.7814 -20.7660 -20.7660 -20.7415 -20.7415 -20.7172 -20.7172 -10.9041 -10.9041 -1.7895 -1.7895 -0.5538 -0.5538 -0.1816 -0.1816 1.0768 1.0768 4.9484 4.9484 6.3430 6.3430 9.0322 9.0322 9.6830 9.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.4803 ( 4519 PWs) bands (ev): -48.8799 -48.8799 -48.8745 -48.8745 -20.9449 -20.9449 -20.9261 -20.9261 -20.7798 -20.7798 -20.7607 -20.7607 -20.7473 -20.7473 -20.7176 -20.7176 -10.9375 -10.9375 -1.8469 -1.8469 -0.3398 -0.3398 -0.1524 -0.1524 0.9675 0.9675 5.4060 5.4060 6.1944 6.1944 8.2453 8.2453 10.0100 10.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.2783 ( 4529 PWs) bands (ev): -48.8810 -48.8810 -48.8737 -48.8737 -20.9472 -20.9472 -20.9162 -20.9162 -20.7768 -20.7768 -20.7599 -20.7599 -20.7493 -20.7493 -20.7184 -20.7184 -10.9933 -10.9933 -1.7526 -1.7526 -0.1385 -0.1385 0.0081 0.0081 0.5602 0.5602 6.0169 6.0169 6.3626 6.3626 7.5742 7.5742 9.6258 9.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.0762 ( 4532 PWs) bands (ev): -48.8817 -48.8817 -48.8729 -48.8729 -20.9499 -20.9499 -20.9099 -20.9099 -20.7760 -20.7760 -20.7680 -20.7680 -20.7405 -20.7405 -20.7177 -20.7177 -11.0295 -11.0295 -1.4816 -1.4816 -0.2819 -0.2819 0.2149 0.2149 0.2199 0.2199 5.9459 5.9459 6.9027 6.9027 7.4116 7.4116 9.7299 9.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2863 0.2518 ( 4510 PWs) bands (ev): -48.8803 -48.8803 -48.8741 -48.8741 -20.9449 -20.9449 -20.9183 -20.9183 -20.7683 -20.7683 -20.7662 -20.7662 -20.7484 -20.7484 -20.7272 -20.7272 -10.9637 -10.9637 -1.2912 -1.2912 -0.8350 -0.8350 0.0688 0.0688 0.4625 0.4625 5.9952 5.9952 7.1111 7.1111 7.2462 7.2462 9.5560 9.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2863 0.4539 ( 4503 PWs) bands (ev): -48.8793 -48.8793 -48.8750 -48.8750 -20.9416 -20.9416 -20.9260 -20.9260 -20.7715 -20.7715 -20.7592 -20.7592 -20.7541 -20.7541 -20.7275 -20.7275 -10.9222 -10.9222 -1.4278 -1.4278 -0.8401 -0.8401 -0.0245 -0.0245 0.6293 0.6293 5.6124 5.6124 6.7982 6.7982 7.9357 7.9357 9.1512 9.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2863 0.6560 ( 4509 PWs) bands (ev): -48.8786 -48.8786 -48.8757 -48.8757 -20.9396 -20.9396 -20.9324 -20.9324 -20.7742 -20.7742 -20.7665 -20.7665 -20.7429 -20.7429 -20.7266 -20.7266 -10.9048 -10.9048 -1.6384 -1.6384 -0.7332 -0.7332 -0.1533 -0.1533 0.9248 0.9248 5.2781 5.2781 6.6796 6.6796 8.7831 8.7831 9.2614 9.2614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2863 0.8581 ( 4504 PWs) bands (ev): -48.8786 -48.8786 -48.8758 -48.8758 -20.9391 -20.9391 -20.9313 -20.9313 -20.7738 -20.7738 -20.7652 -20.7652 -20.7423 -20.7423 -20.7265 -20.7265 -10.9242 -10.9242 -1.8587 -1.8587 -0.4465 -0.4465 -0.1838 -0.1838 1.0407 1.0407 5.4945 5.4945 6.3922 6.3922 8.4965 8.4965 9.5991 9.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2863-0.3544 ( 4526 PWs) bands (ev): -48.8794 -48.8794 -48.8751 -48.8751 -20.9407 -20.9407 -20.9237 -20.9237 -20.7708 -20.7708 -20.7561 -20.7561 -20.7527 -20.7527 -20.7276 -20.7276 -10.9654 -10.9654 -1.9593 -1.9593 -0.1518 -0.1518 -0.0453 -0.0453 0.8335 0.8335 6.0339 6.0339 6.3279 6.3279 7.8484 7.8484 9.2611 9.2611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2863-0.1523 ( 4529 PWs) bands (ev): -48.8804 -48.8804 -48.8742 -48.8742 -20.9442 -20.9442 -20.9164 -20.9164 -20.7686 -20.7686 -20.7643 -20.7643 -20.7454 -20.7454 -20.7276 -20.7276 -10.9981 -10.9981 -1.8345 -1.8345 -0.1595 -0.1595 0.1833 0.1833 0.4916 0.4916 5.9893 5.9893 7.0826 7.0826 7.3881 7.3881 9.1422 9.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2863 0.0497 ( 4519 PWs) bands (ev): -48.8808 -48.8808 -48.8738 -48.8738 -20.9465 -20.9465 -20.9145 -20.9145 -20.7717 -20.7717 -20.7656 -20.7656 -20.7430 -20.7430 -20.7259 -20.7259 -10.9976 -10.9976 -1.5218 -1.5218 -0.5063 -0.5063 0.1088 0.1088 0.4778 0.4778 6.1324 6.1324 6.8103 6.8103 7.5726 7.5726 9.6653 9.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4294 0.3777 ( 4508 PWs) bands (ev): -48.8785 -48.8785 -48.8759 -48.8759 -20.9377 -20.9377 -20.9277 -20.9277 -20.7637 -20.7637 -20.7583 -20.7583 -20.7538 -20.7538 -20.7395 -20.7395 -10.9192 -10.9192 -1.3219 -1.3219 -0.9457 -0.9457 0.0242 0.0242 0.4916 0.4916 5.7101 5.7101 7.2700 7.2700 7.8865 7.8865 8.7532 8.7532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4294 0.5798 ( 4511 PWs) bands (ev): -48.8778 -48.8778 -48.8765 -48.8765 -20.9358 -20.9358 -20.9315 -20.9315 -20.7670 -20.7670 -20.7618 -20.7618 -20.7465 -20.7465 -20.7392 -20.7392 -10.9116 -10.9116 -1.4382 -1.4382 -0.8904 -0.8904 -0.0541 -0.0541 0.6535 0.6535 5.6023 5.6023 7.0384 7.0384 8.4380 8.4380 8.7409 8.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4294 0.7819 ( 4517 PWs) bands (ev): -48.8779 -48.8779 -48.8765 -48.8765 -20.9373 -20.9373 -20.9303 -20.9303 -20.7700 -20.7700 -20.7622 -20.7622 -20.7416 -20.7416 -20.7370 -20.7370 -10.9276 -10.9276 -1.7311 -1.7311 -0.6085 -0.6085 -0.1073 -0.1073 0.8805 0.8805 5.7456 5.7456 6.6380 6.6380 8.6027 8.6027 9.2512 9.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4294 0.9840 ( 4518 PWs) bands (ev): -48.8779 -48.8779 -48.8766 -48.8766 -20.9336 -20.9336 -20.9304 -20.9304 -20.7645 -20.7645 -20.7596 -20.7596 -20.7459 -20.7459 -20.7392 -20.7392 -10.9544 -10.9544 -1.9948 -1.9948 -0.2379 -0.2379 -0.0282 -0.0282 0.8930 0.8930 6.0553 6.0553 6.4566 6.4566 8.0177 8.0177 9.2420 9.2420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4294-0.2285 ( 4527 PWs) bands (ev): -48.8786 -48.8786 -48.8760 -48.8760 -20.9358 -20.9358 -20.9255 -20.9255 -20.7597 -20.7597 -20.7571 -20.7571 -20.7516 -20.7516 -20.7404 -20.7404 -10.9726 -10.9726 -2.0438 -2.0438 -0.1464 -0.1464 0.1560 0.1560 0.7330 0.7330 5.9422 5.9422 7.2094 7.2094 7.3589 7.3589 9.0036 9.0036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4294-0.0264 ( 4520 PWs) bands (ev): -48.8793 -48.8793 -48.8753 -48.8753 -20.9404 -20.9404 -20.9221 -20.9221 -20.7687 -20.7687 -20.7560 -20.7560 -20.7486 -20.7486 -20.7355 -20.7355 -10.9689 -10.9689 -1.8383 -1.8383 -0.3447 -0.3447 0.0357 0.0357 0.7221 0.7221 6.1308 6.1308 6.6314 6.6314 7.9911 7.9911 9.2825 9.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4294 0.1757 ( 4509 PWs) bands (ev): -48.8792 -48.8792 -48.8752 -48.8752 -20.9412 -20.9412 -20.9231 -20.9231 -20.7699 -20.7699 -20.7567 -20.7567 -20.7497 -20.7497 -20.7353 -20.7353 -10.9452 -10.9452 -1.5002 -1.5002 -0.7423 -0.7423 -0.0060 -0.0060 0.6213 0.6213 5.9305 5.9305 6.8861 6.8861 8.1058 8.1058 9.1723 9.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0107 0.0889 ( 4533 PWs) bands (ev): -48.8816 -48.8816 -48.8731 -48.8731 -20.9492 -20.9492 -20.9107 -20.9107 -20.7751 -20.7751 -20.7675 -20.7675 -20.7412 -20.7412 -20.7190 -20.7190 -11.0249 -11.0249 -1.5445 -1.5445 -0.2468 -0.2468 0.2128 0.2128 0.2504 0.2504 5.9624 5.9624 6.9211 6.9211 7.4093 7.4093 9.6116 9.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0107 0.2910 ( 4532 PWs) bands (ev): -48.8807 -48.8807 -48.8739 -48.8739 -20.9463 -20.9463 -20.9173 -20.9173 -20.7761 -20.7761 -20.7588 -20.7588 -20.7503 -20.7503 -20.7196 -20.7196 -10.9883 -10.9883 -1.7968 -1.7968 -0.1317 -0.1317 -0.0034 -0.0034 0.6120 0.6120 6.0259 6.0259 6.3377 6.3377 7.6231 7.6231 9.5386 9.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0107 0.4930 ( 4517 PWs) bands (ev): -48.8797 -48.8797 -48.8747 -48.8747 -20.9441 -20.9441 -20.9270 -20.9270 -20.7792 -20.7792 -20.7615 -20.7615 -20.7464 -20.7464 -20.7187 -20.7187 -10.9345 -10.9345 -1.8593 -1.8593 -0.3448 -0.3448 -0.1695 -0.1695 0.9959 0.9959 5.4020 5.4020 6.2186 6.2186 8.2930 8.2930 9.9330 9.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0107 0.6951 ( 4508 PWs) bands (ev): -48.8793 -48.8793 -48.8750 -48.8750 -20.9437 -20.9437 -20.9317 -20.9317 -20.7805 -20.7805 -20.7662 -20.7662 -20.7415 -20.7415 -20.7184 -20.7184 -10.9037 -10.9037 -1.7726 -1.7726 -0.5766 -0.5766 -0.1850 -0.1850 1.0652 1.0652 4.9893 4.9893 6.3890 6.3890 9.0466 9.0466 9.5407 9.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0107-0.5174 ( 4510 PWs) bands (ev): -48.8798 -48.8798 -48.8745 -48.8745 -20.9447 -20.9447 -20.9269 -20.9269 -20.7788 -20.7788 -20.7617 -20.7617 -20.7490 -20.7490 -20.7190 -20.7190 -10.9191 -10.9191 -1.6179 -1.6179 -0.6592 -0.6592 -0.0906 -0.0906 0.8312 0.8312 5.2904 5.2904 6.4502 6.4502 8.2398 8.2398 9.7267 9.7267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0107-0.3153 ( 4519 PWs) bands (ev): -48.8809 -48.8809 -48.8736 -48.8736 -20.9472 -20.9472 -20.9174 -20.9174 -20.7756 -20.7756 -20.7620 -20.7620 -20.7506 -20.7506 -20.7196 -20.7196 -10.9695 -10.9695 -1.3950 -1.3950 -0.6709 -0.6709 0.0498 0.0498 0.4995 0.4995 6.0000 6.0000 6.4875 6.4875 7.4137 7.4137 9.8932 9.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0107-0.1132 ( 4523 PWs) bands (ev): -48.8816 -48.8816 -48.8730 -48.8730 -20.9496 -20.9496 -20.9109 -20.9109 -20.7749 -20.7749 -20.7687 -20.7687 -20.7415 -20.7415 -20.7188 -20.7188 -11.0167 -11.0167 -1.2677 -1.2677 -0.6309 -0.6309 0.1410 0.1410 0.3413 0.3413 6.0456 6.0456 6.9464 6.9464 7.1930 7.1930 10.1951 10.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1538 0.2148 ( 4520 PWs) bands (ev): -48.8806 -48.8806 -48.8740 -48.8740 -20.9456 -20.9456 -20.9155 -20.9155 -20.7713 -20.7713 -20.7642 -20.7642 -20.7437 -20.7437 -20.7275 -20.7275 -10.9927 -10.9927 -1.5815 -1.5815 -0.4744 -0.4744 0.0978 0.0978 0.5153 0.5153 6.1423 6.1423 6.7797 6.7797 7.6561 7.6561 9.5653 9.5653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1538 0.4169 ( 4518 PWs) bands (ev): -48.8796 -48.8796 -48.8749 -48.8749 -20.9426 -20.9426 -20.9240 -20.9240 -20.7739 -20.7739 -20.7559 -20.7559 -20.7525 -20.7525 -20.7268 -20.7268 -10.9445 -10.9445 -1.7353 -1.7353 -0.4797 -0.4797 -0.0591 -0.0591 0.8172 0.8172 5.6899 5.6899 6.2760 6.2760 8.2321 8.2321 10.0023 10.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1538 0.6190 ( 4513 PWs) bands (ev): -48.8788 -48.8788 -48.8755 -48.8755 -20.9413 -20.9413 -20.9314 -20.9314 -20.7766 -20.7766 -20.7640 -20.7640 -20.7428 -20.7428 -20.7256 -20.7256 -10.9075 -10.9075 -1.7528 -1.7528 -0.6083 -0.6083 -0.1775 -0.1775 1.0786 1.0786 5.0713 5.0713 6.3699 6.3699 8.7916 8.7916 9.8397 9.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1538 0.8210 ( 4510 PWs) bands (ev): -48.8789 -48.8789 -48.8754 -48.8754 -20.9414 -20.9414 -20.9307 -20.9307 -20.7763 -20.7763 -20.7633 -20.7633 -20.7438 -20.7438 -20.7258 -20.7258 -10.9093 -10.9093 -1.7311 -1.7311 -0.6265 -0.6265 -0.1571 -0.1571 1.0397 1.0397 5.1088 5.1088 6.3866 6.3866 8.7382 8.7382 9.8738 9.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1538-0.3915 ( 4514 PWs) bands (ev): -48.8797 -48.8797 -48.8747 -48.8747 -20.9431 -20.9431 -20.9227 -20.9227 -20.7734 -20.7734 -20.7554 -20.7554 -20.7536 -20.7536 -20.7270 -20.7270 -10.9486 -10.9486 -1.6688 -1.6688 -0.5339 -0.5339 -0.0241 -0.0241 0.7388 0.7388 5.7586 5.7586 6.3536 6.3536 8.1444 8.1444 9.8800 9.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1538-0.1894 ( 4526 PWs) bands (ev): -48.8807 -48.8807 -48.8739 -48.8739 -20.9462 -20.9462 -20.9147 -20.9147 -20.7715 -20.7715 -20.7653 -20.7653 -20.7425 -20.7425 -20.7274 -20.7274 -10.9961 -10.9961 -1.4853 -1.4853 -0.5761 -0.5761 0.1090 0.1090 0.4873 0.4873 6.1753 6.1753 6.8964 6.8964 7.5739 7.5739 9.5765 9.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1538 0.0127 ( 4550 PWs) bands (ev): -48.8811 -48.8811 -48.8736 -48.8736 -20.9477 -20.9477 -20.9121 -20.9121 -20.7734 -20.7734 -20.7663 -20.7663 -20.7387 -20.7387 -20.7266 -20.7266 -11.0157 -11.0157 -1.3623 -1.3623 -0.6955 -0.6955 0.1859 0.1859 0.4366 0.4366 6.2605 6.2605 7.0475 7.0475 7.5924 7.5924 9.3740 9.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2970 0.3407 ( 4510 PWs) bands (ev): -48.8790 -48.8790 -48.8755 -48.8755 -20.9406 -20.9406 -20.9242 -20.9242 -20.7701 -20.7701 -20.7560 -20.7560 -20.7496 -20.7496 -20.7361 -20.7361 -10.9418 -10.9418 -1.5433 -1.5433 -0.7201 -0.7201 -0.0229 -0.0229 0.6627 0.6627 5.9111 5.9111 6.8429 6.8429 8.2353 8.2353 9.1357 9.1357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2970 0.5428 ( 4513 PWs) bands (ev): -48.8781 -48.8781 -48.8762 -48.8762 -20.9381 -20.9381 -20.9313 -20.9313 -20.7705 -20.7705 -20.7624 -20.7624 -20.7444 -20.7444 -20.7350 -20.7350 -10.9104 -10.9104 -1.6268 -1.6268 -0.7573 -0.7573 -0.1059 -0.1059 0.9201 0.9201 5.2970 5.2970 6.6031 6.6031 8.7454 8.7454 9.4603 9.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2970 0.7449 ( 4524 PWs) bands (ev): -48.8779 -48.8779 -48.8764 -48.8764 -20.9379 -20.9379 -20.9334 -20.9334 -20.7718 -20.7718 -20.7649 -20.7649 -20.7404 -20.7404 -20.7338 -20.7338 -10.9059 -10.9059 -1.7258 -1.7258 -0.6616 -0.6616 -0.1950 -0.1950 1.0927 1.0927 5.1558 5.1558 6.4578 6.4578 8.8129 8.8129 9.5286 9.5286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2970 0.9470 ( 4512 PWs) bands (ev): -48.8783 -48.8783 -48.8762 -48.8762 -20.9377 -20.9377 -20.9295 -20.9295 -20.7695 -20.7695 -20.7602 -20.7602 -20.7455 -20.7455 -20.7351 -20.7351 -10.9313 -10.9313 -1.8330 -1.8330 -0.4541 -0.4541 -0.1373 -0.1373 0.9770 0.9770 5.6420 5.6420 6.2838 6.2838 8.4946 8.4946 9.8411 9.8411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2970-0.2656 ( 4516 PWs) bands (ev): -48.8792 -48.8792 -48.8754 -48.8754 -20.9404 -20.9404 -20.9222 -20.9222 -20.7696 -20.7696 -20.7553 -20.7553 -20.7479 -20.7479 -20.7360 -20.7360 -10.9676 -10.9676 -1.8090 -1.8090 -0.4038 -0.4038 0.0394 0.0394 0.7189 0.7189 6.1769 6.1769 6.7090 6.7090 8.0155 8.0155 9.2156 9.2156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2970-0.0635 ( 4531 PWs) bands (ev): -48.8799 -48.8799 -48.8747 -48.8747 -20.9438 -20.9438 -20.9180 -20.9180 -20.7743 -20.7743 -20.7561 -20.7561 -20.7438 -20.7438 -20.7325 -20.7325 -10.9879 -10.9879 -1.5995 -1.5995 -0.6562 -0.6562 0.1438 0.1438 0.6050 0.6050 6.4836 6.4836 7.3050 7.3050 7.7074 7.7074 8.7420 8.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2970 0.1386 ( 4524 PWs) bands (ev): -48.8798 -48.8798 -48.8748 -48.8748 -20.9438 -20.9438 -20.9187 -20.9187 -20.7742 -20.7742 -20.7564 -20.7564 -20.7444 -20.7444 -20.7332 -20.7332 -10.9764 -10.9764 -1.4419 -1.4419 -0.7992 -0.7992 0.0570 0.0570 0.5935 0.5935 6.4815 6.4815 7.2618 7.2618 7.7290 7.7290 8.7804 8.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4401 0.4666 ( 4516 PWs) bands (ev): -48.8779 -48.8779 -48.8764 -48.8764 -20.9360 -20.9360 -20.9320 -20.9320 -20.7678 -20.7678 -20.7632 -20.7632 -20.7458 -20.7458 -20.7372 -20.7372 -10.9102 -10.9102 -1.4692 -1.4692 -0.8715 -0.8715 -0.0721 -0.0721 0.6987 0.6987 5.5627 5.5627 6.9794 6.9794 8.4915 8.4915 8.8254 8.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4401 0.6687 ( 4507 PWs) bands (ev): -48.8784 -48.8784 -48.8759 -48.8759 -20.9391 -20.9391 -20.9304 -20.9304 -20.7717 -20.7717 -20.7619 -20.7619 -20.7456 -20.7456 -20.7326 -20.7326 -10.9115 -10.9115 -1.6316 -1.6316 -0.7416 -0.7416 -0.1029 -0.1029 0.9156 0.9156 5.2864 5.2864 6.5687 6.5687 8.6872 8.6872 9.5474 9.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4401 0.8708 ( 4512 PWs) bands (ev): -48.8784 -48.8784 -48.8760 -48.8760 -20.9380 -20.9380 -20.9298 -20.9298 -20.7705 -20.7705 -20.7609 -20.7609 -20.7453 -20.7453 -20.7331 -20.7331 -10.9306 -10.9306 -1.8560 -1.8560 -0.4143 -0.4143 -0.1620 -0.1620 1.0072 1.0072 5.5980 5.5980 6.2422 6.2422 8.4626 8.4626 10.0109 10.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4401 1.0729 ( 4517 PWs) bands (ev): -48.8779 -48.8779 -48.8766 -48.8766 -20.9339 -20.9339 -20.9306 -20.9306 -20.7656 -20.7656 -20.7608 -20.7608 -20.7446 -20.7446 -20.7378 -20.7378 -10.9529 -10.9529 -1.9823 -1.9823 -0.2842 -0.2842 -0.0195 -0.0195 0.9000 0.9000 6.0768 6.0768 6.4970 6.4970 8.0241 8.0241 9.1877 9.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4401-0.1396 ( 4509 PWs) bands (ev): -48.8783 -48.8783 -48.8763 -48.8763 -20.9378 -20.9378 -20.9268 -20.9268 -20.7719 -20.7719 -20.7576 -20.7576 -20.7403 -20.7403 -20.7372 -20.7372 -10.9622 -10.9622 -1.8958 -1.8958 -0.4870 -0.4870 0.1182 0.1182 0.7874 0.7874 6.3471 6.3471 7.3160 7.3160 7.6476 7.6476 8.7816 8.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4401 0.0624 ( 4509 PWs) bands (ev): -48.8785 -48.8785 -48.8760 -48.8760 -20.9407 -20.9407 -20.9257 -20.9257 -20.7761 -20.7761 -20.7579 -20.7579 -20.7399 -20.7399 -20.7337 -20.7337 -10.9515 -10.9515 -1.6332 -1.6332 -0.7344 -0.7344 -0.0104 -0.0104 0.7192 0.7192 6.6557 6.6557 7.2015 7.2015 8.0462 8.0462 8.5446 8.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4401 0.2645 ( 4506 PWs) bands (ev): -48.8781 -48.8781 -48.8763 -48.8763 -20.9386 -20.9386 -20.9282 -20.9282 -20.7730 -20.7730 -20.7592 -20.7592 -20.7406 -20.7406 -20.7389 -20.7389 -10.9283 -10.9283 -1.4496 -1.4496 -0.8269 -0.8269 -0.1414 -0.1414 0.6475 0.6475 6.2137 6.2137 7.3176 7.3176 8.0900 8.0900 8.5347 8.5347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4188-0.2889 ( 4508 PWs) bands (ev): -48.8795 -48.8795 -48.8749 -48.8749 -20.9423 -20.9423 -20.9260 -20.9260 -20.7731 -20.7731 -20.7598 -20.7598 -20.7532 -20.7532 -20.7256 -20.7256 -10.9219 -10.9219 -1.4643 -1.4643 -0.8057 -0.8057 -0.0392 -0.0392 0.6693 0.6693 5.5628 5.5628 6.7158 6.7158 7.9764 7.9764 9.2537 9.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4188-0.0868 ( 4522 PWs) bands (ev): -48.8799 -48.8799 -48.8746 -48.8746 -20.9438 -20.9438 -20.9233 -20.9233 -20.7756 -20.7756 -20.7559 -20.7559 -20.7529 -20.7529 -20.7238 -20.7238 -10.9472 -10.9472 -1.7325 -1.7325 -0.4550 -0.4550 -0.0569 -0.0569 0.8047 0.8047 5.6648 5.6648 6.2355 6.2355 8.1556 8.1556 10.0889 10.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4188 0.1153 ( 4521 PWs) bands (ev): -48.8794 -48.8794 -48.8751 -48.8751 -20.9408 -20.9408 -20.9243 -20.9243 -20.7716 -20.7716 -20.7576 -20.7576 -20.7513 -20.7513 -20.7261 -20.7261 -10.9631 -10.9631 -1.9683 -1.9683 -0.1791 -0.1791 -0.0392 -0.0392 0.8655 0.8655 6.0367 6.0367 6.3172 6.3172 7.8363 7.8363 9.1987 9.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4188 0.3174 ( 4506 PWs) bands (ev): -48.8785 -48.8785 -48.8760 -48.8760 -20.9366 -20.9366 -20.9295 -20.9295 -20.7681 -20.7681 -20.7652 -20.7652 -20.7446 -20.7446 -20.7278 -20.7278 -10.9583 -10.9583 -2.0236 -2.0236 -0.3765 -0.3765 0.1273 0.1273 0.9075 0.9075 6.1950 6.1950 7.0062 7.0062 7.4976 7.4976 8.5972 8.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4188-0.8951 ( 4502 PWs) bands (ev): -48.8779 -48.8779 -48.8766 -48.8766 -20.9366 -20.9366 -20.9334 -20.9334 -20.7740 -20.7740 -20.7673 -20.7673 -20.7367 -20.7367 -20.7277 -20.7277 -10.9368 -10.9368 -1.8554 -1.8554 -0.5781 -0.5781 -0.0477 -0.0477 0.8995 0.8995 6.3682 6.3682 6.9035 6.9035 8.0689 8.0689 8.7488 8.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4188-0.6931 ( 4505 PWs) bands (ev): -48.8779 -48.8779 -48.8765 -48.8765 -20.9375 -20.9375 -20.9338 -20.9338 -20.7750 -20.7750 -20.7678 -20.7678 -20.7384 -20.7384 -20.7279 -20.7279 -10.9142 -10.9142 -1.5710 -1.5710 -0.7248 -0.7248 -0.2591 -0.2591 0.7639 0.7639 6.2072 6.2072 7.1819 7.1819 8.0534 8.0534 8.9125 8.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4188-0.4910 ( 4520 PWs) bands (ev): -48.8786 -48.8786 -48.8758 -48.8758 -20.9384 -20.9384 -20.9312 -20.9312 -20.7699 -20.7699 -20.7673 -20.7673 -20.7481 -20.7481 -20.7278 -20.7278 -10.9072 -10.9072 -1.3825 -1.3825 -0.8719 -0.8719 -0.1903 -0.1903 0.6408 0.6408 5.9698 5.9698 7.0242 7.0242 7.8139 7.8139 8.7121 8.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2756-0.1630 ( 4514 PWs) bands (ev): -48.8809 -48.8809 -48.8735 -48.8735 -20.9477 -20.9477 -20.9179 -20.9179 -20.7778 -20.7778 -20.7598 -20.7598 -20.7519 -20.7519 -20.7173 -20.7173 -10.9683 -10.9683 -1.4809 -1.4809 -0.5750 -0.5750 0.0264 0.0264 0.5497 0.5497 5.9450 5.9450 6.2973 6.2973 7.5308 7.5308 10.0526 10.0526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2756 0.0391 ( 4527 PWs) bands (ev): -48.8809 -48.8809 -48.8737 -48.8737 -20.9471 -20.9471 -20.9168 -20.9168 -20.7774 -20.7774 -20.7586 -20.7586 -20.7506 -20.7506 -20.7175 -20.7175 -10.9904 -10.9904 -1.7864 -1.7864 -0.1076 -0.1076 -0.0171 -0.0171 0.6009 0.6009 6.0233 6.0233 6.3048 6.3048 7.5793 7.5793 9.5564 9.5564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2756 0.2412 ( 4526 PWs) bands (ev): -48.8801 -48.8801 -48.8745 -48.8745 -20.9438 -20.9438 -20.9213 -20.9213 -20.7745 -20.7745 -20.7574 -20.7574 -20.7529 -20.7529 -20.7191 -20.7191 -10.9791 -10.9791 -1.9775 -1.9775 -0.2489 -0.2489 0.1648 0.1648 0.7920 0.7920 6.1306 6.1306 6.7147 6.7147 7.3653 7.3653 8.6524 8.6524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2756 0.4433 ( 4506 PWs) bands (ev): -48.8791 -48.8791 -48.8754 -48.8754 -20.9413 -20.9413 -20.9293 -20.9293 -20.7751 -20.7751 -20.7673 -20.7673 -20.7424 -20.7424 -20.7190 -20.7190 -10.9435 -10.9435 -1.9564 -1.9564 -0.4290 -0.4290 -0.0407 -0.0407 1.0113 1.0113 6.0973 6.0973 6.5528 6.5528 7.8882 7.8882 8.6960 8.6960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2756-0.7692 ( 4501 PWs) bands (ev): -48.8787 -48.8787 -48.8757 -48.8757 -20.9409 -20.9409 -20.9339 -20.9339 -20.7763 -20.7763 -20.7723 -20.7723 -20.7383 -20.7383 -20.7189 -20.7189 -10.9101 -10.9101 -1.7492 -1.7492 -0.5348 -0.5348 -0.3276 -0.3276 0.9607 0.9607 5.7050 5.7050 6.9097 6.9097 8.4011 8.4011 8.9128 8.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2756-0.5671 ( 4514 PWs) bands (ev): -48.8792 -48.8792 -48.8752 -48.8752 -20.9421 -20.9421 -20.9308 -20.9308 -20.7754 -20.7754 -20.7694 -20.7694 -20.7457 -20.7457 -20.7194 -20.7194 -10.9035 -10.9035 -1.4723 -1.4723 -0.7656 -0.7656 -0.2824 -0.2824 0.7555 0.7555 5.8407 5.8407 7.0269 7.0269 7.5676 7.5676 9.0497 9.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2756-0.3651 ( 4507 PWs) bands (ev): -48.8801 -48.8801 -48.8742 -48.8742 -20.9450 -20.9450 -20.9235 -20.9235 -20.7750 -20.7750 -20.7601 -20.7601 -20.7565 -20.7565 -20.7190 -20.7190 -10.9293 -10.9293 -1.2880 -1.2880 -0.8899 -0.8899 -0.0835 -0.0835 0.5846 0.5846 6.0523 6.0523 6.8434 6.8434 6.9999 6.9999 9.1675 9.1675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1325-0.0370 ( 4526 PWs) bands (ev): -48.8817 -48.8817 -48.8729 -48.8729 -20.9501 -20.9501 -20.9118 -20.9118 -20.7785 -20.7785 -20.7648 -20.7648 -20.7446 -20.7446 -20.7148 -20.7148 -11.0142 -11.0142 -1.4965 -1.4965 -0.2845 -0.2845 0.0690 0.0690 0.3610 0.3610 5.9744 5.9744 6.5747 6.5747 7.3415 7.3415 10.1284 10.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1325 0.1650 ( 4531 PWs) bands (ev): -48.8812 -48.8812 -48.8735 -48.8735 -20.9481 -20.9481 -20.9143 -20.9143 -20.7773 -20.7773 -20.7610 -20.7610 -20.7483 -20.7483 -20.7159 -20.7159 -11.0087 -11.0087 -1.7994 -1.7994 -0.0664 -0.0664 0.2034 0.2034 0.4036 0.4036 5.9800 5.9800 6.7340 6.7340 7.3208 7.3208 9.1039 9.1039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1325 0.3671 ( 4524 PWs) bands (ev): -48.8802 -48.8802 -48.8744 -48.8744 -20.9452 -20.9452 -20.9226 -20.9226 -20.7780 -20.7780 -20.7590 -20.7590 -20.7503 -20.7503 -20.7161 -20.7161 -10.9665 -10.9665 -1.9324 -1.9324 -0.2406 -0.2406 -0.0153 -0.0153 0.8872 0.8872 6.0779 6.0779 6.2082 6.2082 7.6793 7.6793 9.0667 9.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1325 0.5692 ( 4506 PWs) bands (ev): -48.8794 -48.8794 -48.8750 -48.8750 -20.9439 -20.9439 -20.9308 -20.9308 -20.7800 -20.7800 -20.7677 -20.7677 -20.7409 -20.7409 -20.7157 -20.7157 -10.9191 -10.9191 -1.8628 -1.8628 -0.3502 -0.3502 -0.3161 -0.3161 1.0711 1.0711 5.3733 5.3733 6.4717 6.4717 8.4960 8.4960 9.2244 9.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1325-0.6433 ( 4508 PWs) bands (ev): -48.8795 -48.8795 -48.8749 -48.8749 -20.9442 -20.9442 -20.9314 -20.9314 -20.7800 -20.7800 -20.7685 -20.7685 -20.7427 -20.7427 -20.7159 -20.7159 -10.9020 -10.9020 -1.6614 -1.6614 -0.6187 -0.6187 -0.2645 -0.2645 0.9353 0.9353 5.2676 5.2676 6.6742 6.6742 8.3827 8.3827 9.4882 9.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1325-0.4412 ( 4517 PWs) bands (ev): -48.8803 -48.8803 -48.8741 -48.8741 -20.9460 -20.9460 -20.9240 -20.9240 -20.7778 -20.7778 -20.7609 -20.7609 -20.7541 -20.7541 -20.7165 -20.7165 -10.9281 -10.9281 -1.4012 -1.4012 -0.7823 -0.7823 -0.1047 -0.1047 0.6564 0.6564 5.8145 5.8145 6.6443 6.6443 7.3123 7.3123 9.3668 9.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1325-0.2391 ( 4519 PWs) bands (ev): -48.8813 -48.8813 -48.8732 -48.8732 -20.9489 -20.9489 -20.9157 -20.9157 -20.7770 -20.7770 -20.7637 -20.7637 -20.7500 -20.7500 -20.7158 -20.7158 -10.9782 -10.9782 -1.2347 -1.2347 -0.7689 -0.7689 0.0470 0.0470 0.4423 0.4423 6.2630 6.2630 6.4991 6.4991 6.9329 6.9329 9.9406 9.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0213 0.1777 ( 4547 PWs) bands (ev): -48.8798 -48.8798 -48.8748 -48.8748 -20.9417 -20.9417 -20.9193 -20.9193 -20.7655 -20.7655 -20.7626 -20.7626 -20.7475 -20.7475 -20.7318 -20.7318 -10.9877 -10.9877 -1.9251 -1.9251 -0.1506 -0.1506 0.1721 0.1721 0.5907 0.5907 5.9757 5.9757 7.1472 7.1472 7.3771 7.3771 9.0494 9.0494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0213 0.3798 ( 4511 PWs) bands (ev): -48.8788 -48.8788 -48.8757 -48.8757 -20.9379 -20.9379 -20.9264 -20.9264 -20.7680 -20.7680 -20.7582 -20.7582 -20.7502 -20.7502 -20.7314 -20.7314 -10.9590 -10.9590 -1.9920 -1.9920 -0.1768 -0.1768 -0.0474 -0.0474 0.8828 0.8828 6.0325 6.0325 6.3619 6.3619 7.9184 7.9184 9.2276 9.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0213 0.5819 ( 4501 PWs) bands (ev): -48.8782 -48.8782 -48.8762 -48.8762 -20.9371 -20.9371 -20.9325 -20.9325 -20.7713 -20.7713 -20.7659 -20.7659 -20.7412 -20.7412 -20.7304 -20.7304 -10.9233 -10.9233 -1.8303 -1.8303 -0.5036 -0.5036 -0.1643 -0.1643 1.0098 1.0098 5.5706 5.5706 6.4744 6.4744 8.5631 8.5631 9.4848 9.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0213 0.7840 ( 4516 PWs) bands (ev): -48.8783 -48.8783 -48.8761 -48.8761 -20.9379 -20.9379 -20.9324 -20.9324 -20.7713 -20.7713 -20.7659 -20.7659 -20.7440 -20.7440 -20.7308 -20.7308 -10.9066 -10.9066 -1.5706 -1.5706 -0.7962 -0.7962 -0.1239 -0.1239 0.8388 0.8388 5.4042 5.4042 6.8020 6.8020 8.6353 8.6353 9.1397 9.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0213-0.4285 ( 4509 PWs) bands (ev): -48.8791 -48.8791 -48.8753 -48.8753 -20.9403 -20.9403 -20.9262 -20.9262 -20.7680 -20.7680 -20.7584 -20.7584 -20.7557 -20.7557 -20.7317 -20.7317 -10.9220 -10.9220 -1.3659 -1.3659 -0.8979 -0.8979 0.0028 0.0028 0.5577 0.5577 5.6794 5.6794 6.9798 6.9798 7.8771 7.8771 8.9751 8.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0213-0.2264 ( 4504 PWs) bands (ev): -48.8800 -48.8800 -48.8744 -48.8744 -20.9437 -20.9437 -20.9194 -20.9194 -20.7682 -20.7682 -20.7638 -20.7638 -20.7483 -20.7483 -20.7304 -20.7304 -10.9584 -10.9584 -1.3365 -1.3365 -0.8243 -0.8243 0.0522 0.0522 0.4935 0.4935 5.9788 5.9788 7.0611 7.0611 7.5165 7.5165 9.4212 9.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0213-0.0244 ( 4524 PWs) bands (ev): -48.8803 -48.8803 -48.8742 -48.8742 -20.9447 -20.9447 -20.9167 -20.9167 -20.7709 -20.7709 -20.7627 -20.7627 -20.7445 -20.7445 -20.7292 -20.7292 -10.9877 -10.9877 -1.6395 -1.6395 -0.4441 -0.4441 0.0860 0.0860 0.5552 0.5552 6.1481 6.1481 6.7497 6.7497 7.7377 7.7377 9.4767 9.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1645 0.3037 ( 4519 PWs) bands (ev): -48.8787 -48.8787 -48.8759 -48.8759 -20.9380 -20.9380 -20.9251 -20.9251 -20.7673 -20.7673 -20.7549 -20.7549 -20.7487 -20.7487 -20.7382 -20.7382 -10.9616 -10.9616 -1.9113 -1.9113 -0.3057 -0.3057 0.0115 0.0115 0.7970 0.7970 6.1060 6.1060 6.5716 6.5716 8.0418 8.0418 9.2683 9.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1645 0.5057 ( 4504 PWs) bands (ev): -48.8780 -48.8780 -48.8765 -48.8765 -20.9361 -20.9361 -20.9315 -20.9315 -20.7686 -20.7686 -20.7618 -20.7618 -20.7432 -20.7432 -20.7364 -20.7364 -10.9289 -10.9289 -1.8623 -1.8623 -0.4211 -0.4211 -0.1693 -0.1693 1.0223 1.0223 5.6133 5.6133 6.2525 6.2525 8.5044 8.5044 9.9226 9.9226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1645 0.7078 ( 4518 PWs) bands (ev): -48.8779 -48.8779 -48.8765 -48.8765 -20.9375 -20.9375 -20.9331 -20.9331 -20.7708 -20.7708 -20.7645 -20.7645 -20.7410 -20.7410 -20.7352 -20.7352 -10.9070 -10.9070 -1.6886 -1.6886 -0.7071 -0.7071 -0.1601 -0.1601 1.0315 1.0315 5.2102 5.2102 6.5251 6.5251 8.8268 8.8268 9.4821 9.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1645 0.9099 ( 4512 PWs) bands (ev): -48.8781 -48.8781 -48.8763 -48.8763 -20.9374 -20.9374 -20.9307 -20.9307 -20.7687 -20.7687 -20.7612 -20.7612 -20.7460 -20.7460 -20.7375 -20.7375 -10.9122 -10.9122 -1.5438 -1.5438 -0.8248 -0.8248 -0.0604 -0.0604 0.7929 0.7929 5.4146 5.4146 6.7650 6.7650 8.7151 8.7151 9.0815 9.0815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1645-0.3026 ( 4505 PWs) bands (ev): -48.8789 -48.8789 -48.8755 -48.8755 -20.9404 -20.9404 -20.9240 -20.9240 -20.7703 -20.7703 -20.7558 -20.7558 -20.7480 -20.7480 -20.7378 -20.7378 -10.9413 -10.9413 -1.4498 -1.4498 -0.8034 -0.8034 -0.0335 -0.0335 0.6067 0.6067 6.0089 6.0089 7.1217 7.1217 8.0557 8.0557 8.9099 8.9099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1645-0.1005 ( 4520 PWs) bands (ev): -48.8796 -48.8796 -48.8750 -48.8750 -20.9432 -20.9432 -20.9198 -20.9198 -20.7746 -20.7746 -20.7550 -20.7550 -20.7452 -20.7452 -20.7334 -20.7334 -10.9721 -10.9721 -1.4763 -1.4763 -0.7892 -0.7892 0.0454 0.0454 0.6157 0.6157 6.5202 6.5202 7.2596 7.2596 7.8066 7.8066 8.6819 8.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1645 0.1016 ( 4529 PWs) bands (ev): -48.8795 -48.8795 -48.8751 -48.8751 -20.9420 -20.9420 -20.9202 -20.9202 -20.7726 -20.7726 -20.7547 -20.7547 -20.7451 -20.7451 -20.7348 -20.7348 -10.9809 -10.9809 -1.7448 -1.7448 -0.5220 -0.5220 0.1405 0.1405 0.6506 0.6506 6.3484 6.3484 7.3697 7.3697 7.6434 7.6434 8.8066 8.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3076 0.4296 ( 4510 PWs) bands (ev): -48.8779 -48.8779 -48.8765 -48.8765 -20.9364 -20.9364 -20.9323 -20.9323 -20.7700 -20.7700 -20.7650 -20.7650 -20.7406 -20.7406 -20.7343 -20.7343 -10.9245 -10.9245 -1.7874 -1.7874 -0.5584 -0.5584 -0.1379 -0.1379 0.9545 0.9545 5.6575 5.6575 6.5569 6.5569 8.6062 8.6062 9.3735 9.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3076 0.6317 ( 4513 PWs) bands (ev): -48.8783 -48.8783 -48.8761 -48.8761 -20.9392 -20.9392 -20.9328 -20.9328 -20.7738 -20.7738 -20.7648 -20.7648 -20.7413 -20.7413 -20.7302 -20.7302 -10.9057 -10.9057 -1.7418 -1.7418 -0.6381 -0.6381 -0.1958 -0.1958 1.0994 1.0994 5.1140 5.1140 6.4263 6.4263 8.8293 8.8293 9.6113 9.6113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3076 0.8337 ( 4514 PWs) bands (ev): -48.8782 -48.8782 -48.8762 -48.8762 -20.9384 -20.9384 -20.9331 -20.9331 -20.7727 -20.7727 -20.7653 -20.7653 -20.7413 -20.7413 -20.7313 -20.7313 -10.9056 -10.9056 -1.7014 -1.7014 -0.6933 -0.6933 -0.1648 -0.1648 1.0376 1.0376 5.1737 5.1737 6.5242 6.5242 8.9097 8.9097 9.4348 9.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3076 1.0358 ( 4508 PWs) bands (ev): -48.8778 -48.8778 -48.8766 -48.8766 -20.9372 -20.9372 -20.9311 -20.9311 -20.7712 -20.7712 -20.7638 -20.7638 -20.7400 -20.7400 -20.7355 -20.7355 -10.9243 -10.9243 -1.6804 -1.6804 -0.6626 -0.6626 -0.1298 -0.1298 0.8422 0.8422 5.8279 5.8279 6.8250 6.8250 8.5348 8.5348 9.1051 9.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3076-0.1767 ( 4507 PWs) bands (ev): -48.8784 -48.8784 -48.8761 -48.8761 -20.9406 -20.9406 -20.9266 -20.9266 -20.7770 -20.7770 -20.7591 -20.7591 -20.7379 -20.7379 -20.7332 -20.7332 -10.9480 -10.9480 -1.6146 -1.6146 -0.7705 -0.7705 -0.0240 -0.0240 0.7180 0.7180 6.7613 6.7613 7.2594 7.2594 8.0356 8.0356 8.4472 8.4472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3076 0.0254 ( 4514 PWs) bands (ev): -48.8787 -48.8787 -48.8759 -48.8759 -20.9420 -20.9420 -20.9254 -20.9254 -20.7789 -20.7789 -20.7582 -20.7582 -20.7379 -20.7379 -20.7302 -20.7302 -10.9585 -10.9585 -1.6101 -1.6101 -0.8461 -0.8461 0.0880 0.0880 0.6988 0.6988 7.1678 7.1678 7.3627 7.3627 8.0121 8.0121 8.0634 8.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3076 0.2275 ( 4508 PWs) bands (ev): -48.8782 -48.8782 -48.8763 -48.8763 -20.9391 -20.9391 -20.9277 -20.9277 -20.7747 -20.7747 -20.7599 -20.7599 -20.7380 -20.7380 -20.7349 -20.7349 -10.9479 -10.9479 -1.7446 -1.7446 -0.6344 -0.6344 -0.0142 -0.0142 0.7817 0.7817 6.4970 6.4970 7.0276 7.0276 8.0816 8.0816 8.8434 8.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4508 0.5555 ( 4509 PWs) bands (ev): -48.8789 -48.8789 -48.8754 -48.8754 -20.9414 -20.9414 -20.9322 -20.9322 -20.7771 -20.7771 -20.7666 -20.7666 -20.7421 -20.7421 -20.7229 -20.7229 -10.9038 -10.9038 -1.7004 -1.7004 -0.6662 -0.6662 -0.1748 -0.1748 0.9962 0.9962 5.1514 5.1514 6.5562 6.5562 8.9565 8.9565 9.2932 9.2932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4508 0.7576 ( 4511 PWs) bands (ev): -48.8792 -48.8792 -48.8752 -48.8752 -20.9430 -20.9430 -20.9311 -20.9311 -20.7792 -20.7792 -20.7644 -20.7644 -20.7425 -20.7425 -20.7214 -20.7214 -10.9070 -10.9070 -1.7778 -1.7778 -0.5724 -0.5724 -0.1719 -0.1719 1.0831 1.0831 4.9975 4.9975 6.3232 6.3232 8.8485 8.8485 9.9849 9.9849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4508 0.9597 ( 4497 PWs) bands (ev): -48.8787 -48.8787 -48.8757 -48.8757 -20.9397 -20.9397 -20.9320 -20.9320 -20.7749 -20.7749 -20.7673 -20.7673 -20.7409 -20.7409 -20.7239 -20.7239 -10.9203 -10.9203 -1.8388 -1.8388 -0.4813 -0.4813 -0.2040 -0.2040 1.0342 1.0342 5.5011 5.5011 6.5129 6.5129 8.5459 8.5459 9.3195 9.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4508 1.1617 ( 4501 PWs) bands (ev): -48.8779 -48.8779 -48.8766 -48.8766 -20.9371 -20.9371 -20.9340 -20.9340 -20.7753 -20.7753 -20.7681 -20.7681 -20.7356 -20.7356 -20.7261 -20.7261 -10.9336 -10.9336 -1.8304 -1.8304 -0.6191 -0.6191 -0.0602 -0.0602 0.8867 0.8867 6.4365 6.4365 6.9958 6.9958 8.0692 8.0692 8.6831 8.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4508-0.0508 ( 4501 PWs) bands (ev): -48.8777 -48.8777 -48.8768 -48.8768 -20.9402 -20.9402 -20.9325 -20.9325 -20.7807 -20.7807 -20.7660 -20.7660 -20.7295 -20.7295 -20.7264 -20.7264 -10.9372 -10.9372 -1.7236 -1.7236 -0.8245 -0.8245 0.0543 0.0543 0.7472 0.7472 7.1261 7.1261 7.4065 7.4065 8.1525 8.1525 8.2949 8.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4508 0.1513 ( 4501 PWs) bands (ev): -48.8777 -48.8777 -48.8768 -48.8768 -20.9399 -20.9399 -20.9329 -20.9329 -20.7801 -20.7801 -20.7666 -20.7666 -20.7313 -20.7313 -20.7265 -20.7265 -10.9283 -10.9283 -1.6450 -1.6450 -0.8041 -0.8041 -0.0931 -0.0931 0.7342 0.7342 7.0458 7.0458 7.3377 7.3377 8.0990 8.0990 8.4041 8.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4508 0.3534 ( 4508 PWs) bands (ev): -48.8781 -48.8781 -48.8763 -48.8763 -20.9377 -20.9377 -20.9344 -20.9344 -20.7742 -20.7742 -20.7699 -20.7699 -20.7384 -20.7384 -20.7258 -20.7258 -10.9133 -10.9133 -1.6531 -1.6531 -0.6648 -0.6648 -0.2548 -0.2548 0.8460 0.8460 5.9614 5.9614 7.0716 7.0716 8.2083 8.2083 9.1371 9.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4081-0.2000 ( 4512 PWs) bands (ev): -48.8800 -48.8800 -48.8744 -48.8744 -20.9459 -20.9459 -20.9281 -20.9281 -20.7818 -20.7818 -20.7629 -20.7629 -20.7462 -20.7462 -20.7157 -20.7157 -10.9155 -10.9155 -1.7167 -1.7167 -0.5708 -0.5708 -0.1125 -0.1125 0.9360 0.9360 5.0816 5.0816 6.3125 6.3125 8.5118 8.5118 10.1009 10.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4081 0.0021 ( 4514 PWs) bands (ev): -48.8799 -48.8799 -48.8746 -48.8746 -20.9450 -20.9450 -20.9274 -20.9274 -20.7806 -20.7806 -20.7628 -20.7628 -20.7452 -20.7452 -20.7161 -20.7161 -10.9322 -10.9322 -1.8697 -1.8697 -0.3290 -0.3290 -0.1942 -0.1942 1.0195 1.0195 5.3452 5.3452 6.2412 6.2412 8.3060 8.3060 9.8087 9.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4081 0.2042 ( 4505 PWs) bands (ev): -48.8790 -48.8790 -48.8755 -48.8755 -20.9413 -20.9413 -20.9302 -20.9302 -20.7752 -20.7752 -20.7688 -20.7688 -20.7410 -20.7410 -20.7184 -20.7184 -10.9399 -10.9399 -1.9450 -1.9450 -0.4686 -0.4686 -0.0491 -0.0491 1.0165 1.0165 6.1223 6.1223 6.6315 6.6315 7.9166 7.9166 8.6123 8.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4081 0.4063 ( 4495 PWs) bands (ev): -48.8781 -48.8781 -48.8764 -48.8764 -20.9387 -20.9387 -20.9355 -20.9355 -20.7774 -20.7774 -20.7714 -20.7714 -20.7335 -20.7335 -20.7190 -20.7190 -10.9333 -10.9333 -1.8833 -1.8833 -0.7059 -0.7059 0.0630 0.0630 0.8938 0.8938 6.7657 6.7657 7.2035 7.2035 7.9487 7.9487 8.1081 8.1081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4081-0.8063 ( 4507 PWs) bands (ev): -48.8778 -48.8778 -48.8766 -48.8766 -20.9393 -20.9393 -20.9373 -20.9373 -20.7810 -20.7810 -20.7712 -20.7712 -20.7309 -20.7309 -20.7192 -20.7192 -10.9174 -10.9174 -1.7131 -1.7131 -0.7630 -0.7630 -0.1305 -0.1305 0.7676 0.7676 6.7867 6.7867 7.6699 7.6699 8.0338 8.0338 8.4610 8.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4081-0.6042 ( 4516 PWs) bands (ev): -48.8783 -48.8783 -48.8760 -48.8760 -20.9398 -20.9398 -20.9356 -20.9356 -20.7778 -20.7778 -20.7726 -20.7726 -20.7372 -20.7372 -20.7193 -20.7193 -10.9038 -10.9038 -1.5626 -1.5626 -0.6348 -0.6348 -0.4374 -0.4374 0.7536 0.7536 6.6006 6.6006 7.0924 7.0924 7.8698 7.8698 8.7750 8.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4081-0.4021 ( 4515 PWs) bands (ev): -48.8793 -48.8793 -48.8751 -48.8751 -20.9430 -20.9430 -20.9311 -20.9311 -20.7775 -20.7775 -20.7690 -20.7690 -20.7443 -20.7443 -20.7180 -20.7180 -10.9027 -10.9027 -1.5639 -1.5639 -0.6994 -0.6994 -0.2723 -0.2723 0.8395 0.8395 5.5377 5.5377 6.8859 6.8859 7.9303 7.9303 9.3572 9.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2650-0.0741 ( 4525 PWs) bands (ev): -48.8806 -48.8806 -48.8739 -48.8739 -20.9472 -20.9472 -20.9225 -20.9225 -20.7812 -20.7812 -20.7573 -20.7573 -20.7517 -20.7517 -20.7148 -20.7148 -10.9511 -10.9511 -1.7569 -1.7569 -0.3618 -0.3618 -0.0741 -0.0741 0.8145 0.8145 5.5115 5.5115 6.1451 6.1451 8.0139 8.0139 10.3492 10.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2650 0.1280 ( 4522 PWs) bands (ev): -48.8800 -48.8800 -48.8745 -48.8745 -20.9446 -20.9446 -20.9237 -20.9237 -20.7776 -20.7776 -20.7605 -20.7605 -20.7490 -20.7490 -20.7165 -20.7165 -10.9621 -10.9621 -1.9460 -1.9460 -0.2723 -0.2723 -0.0176 -0.0176 0.9239 0.9239 6.0635 6.0635 6.2576 6.2576 7.7095 7.7095 8.9942 8.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2650 0.3301 ( 4510 PWs) bands (ev): -48.8791 -48.8791 -48.8755 -48.8755 -20.9412 -20.9412 -20.9294 -20.9294 -20.7742 -20.7742 -20.7690 -20.7690 -20.7415 -20.7415 -20.7178 -20.7178 -10.9497 -10.9497 -1.9829 -1.9829 -0.5261 -0.5261 0.1081 0.1081 0.9837 0.9837 6.5559 6.5559 6.7209 6.7209 7.6160 7.6160 8.1961 8.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2650 0.5322 ( 4503 PWs) bands (ev): -48.8784 -48.8784 -48.8761 -48.8761 -20.9400 -20.9400 -20.9352 -20.9352 -20.7770 -20.7770 -20.7731 -20.7731 -20.7344 -20.7344 -20.7178 -20.7178 -10.9237 -10.9237 -1.8382 -1.8382 -0.6518 -0.6518 -0.1006 -0.1006 0.9221 0.9221 6.3978 6.3978 7.1976 7.1976 8.0869 8.0869 8.3125 8.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2650-0.6804 ( 4515 PWs) bands (ev): -48.8785 -48.8785 -48.8759 -48.8759 -20.9405 -20.9405 -20.9354 -20.9354 -20.7776 -20.7776 -20.7735 -20.7735 -20.7371 -20.7371 -20.7180 -20.7180 -10.9031 -10.9031 -1.5939 -1.5939 -0.5879 -0.5879 -0.4636 -0.4636 0.7865 0.7865 6.3673 6.3673 7.3745 7.3745 7.6687 7.6687 8.9976 8.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2650-0.4783 ( 4515 PWs) bands (ev): -48.8793 -48.8793 -48.8751 -48.8751 -20.9427 -20.9427 -20.9304 -20.9304 -20.7755 -20.7755 -20.7701 -20.7701 -20.7464 -20.7464 -20.7179 -20.7179 -10.9032 -10.9032 -1.4146 -1.4146 -0.7840 -0.7840 -0.3277 -0.3277 0.7198 0.7198 6.2091 6.2091 6.9142 6.9142 7.3085 7.3085 8.8705 8.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2650-0.2762 ( 4526 PWs) bands (ev): -48.8802 -48.8802 -48.8742 -48.8742 -20.9461 -20.9461 -20.9251 -20.9251 -20.7794 -20.7794 -20.7614 -20.7614 -20.7517 -20.7517 -20.7161 -20.7161 -10.9246 -10.9246 -1.5196 -1.5196 -0.6948 -0.6948 -0.1021 -0.1021 0.7361 0.7361 5.5154 5.5154 6.5263 6.5263 7.7433 7.7433 9.5835 9.5835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1218 0.0518 ( 4526 PWs) bands (ev): -48.8805 -48.8805 -48.8741 -48.8741 -20.9453 -20.9453 -20.9185 -20.9185 -20.7752 -20.7752 -20.7576 -20.7576 -20.7514 -20.7514 -20.7209 -20.7209 -10.9833 -10.9833 -1.8375 -1.8375 -0.1294 -0.1294 -0.0145 -0.0145 0.6634 0.6634 6.0326 6.0326 6.3206 6.3206 7.6717 7.6717 9.4607 9.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1218 0.2539 ( 4512 PWs) bands (ev): -48.8797 -48.8797 -48.8749 -48.8749 -20.9416 -20.9416 -20.9231 -20.9231 -20.7719 -20.7719 -20.7584 -20.7584 -20.7518 -20.7518 -20.7226 -20.7226 -10.9739 -10.9739 -2.0074 -2.0074 -0.2516 -0.2516 0.1573 0.1573 0.8194 0.8194 6.0908 6.0908 6.8362 6.8362 7.3767 7.3767 8.6710 8.6710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1218 0.4560 ( 4504 PWs) bands (ev): -48.8787 -48.8787 -48.8758 -48.8758 -20.9391 -20.9391 -20.9306 -20.9306 -20.7728 -20.7728 -20.7679 -20.7679 -20.7416 -20.7416 -20.7225 -20.7225 -10.9423 -10.9423 -1.9530 -1.9530 -0.4383 -0.4383 -0.0393 -0.0393 0.9922 0.9922 6.1292 6.1292 6.5996 6.5996 7.9502 7.9502 8.7409 8.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1218 0.6581 ( 4507 PWs) bands (ev): -48.8784 -48.8784 -48.8760 -48.8760 -20.9391 -20.9391 -20.9343 -20.9343 -20.7746 -20.7746 -20.7717 -20.7717 -20.7384 -20.7384 -20.7225 -20.7225 -10.9118 -10.9118 -1.7152 -1.7152 -0.6003 -0.6003 -0.2775 -0.2775 0.9169 0.9169 5.7975 5.7975 6.9588 6.9588 8.3484 8.3484 9.0105 9.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1218-0.5544 ( 4517 PWs) bands (ev): -48.8789 -48.8789 -48.8754 -48.8754 -20.9406 -20.9406 -20.9310 -20.9310 -20.7731 -20.7731 -20.7687 -20.7687 -20.7466 -20.7466 -20.7229 -20.7229 -10.9049 -10.9049 -1.4376 -1.4376 -0.8151 -0.8151 -0.2393 -0.2393 0.7117 0.7117 5.8930 5.8930 7.0028 7.0028 7.6929 7.6929 8.9154 8.9154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1218-0.3524 ( 4514 PWs) bands (ev): -48.8799 -48.8799 -48.8745 -48.8745 -20.9438 -20.9438 -20.9241 -20.9241 -20.7730 -20.7730 -20.7595 -20.7595 -20.7567 -20.7567 -20.7223 -20.7223 -10.9275 -10.9275 -1.3091 -1.3091 -0.8922 -0.8922 -0.0526 -0.0526 0.5690 0.5690 5.9006 5.9006 6.8854 6.8854 7.2753 7.2753 9.1229 9.1229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1218-0.1503 ( 4516 PWs) bands (ev): -48.8806 -48.8806 -48.8739 -48.8739 -20.9464 -20.9464 -20.9191 -20.9191 -20.7763 -20.7763 -20.7589 -20.7589 -20.7522 -20.7522 -20.7203 -20.7203 -10.9627 -10.9627 -1.5343 -1.5343 -0.5674 -0.5674 0.0223 0.0223 0.5921 0.5921 5.8681 5.8681 6.3439 6.3439 7.7192 7.7192 9.9812 9.9812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0320-0.2666 ( 4508 PWs) bands (ev): -48.8780 -48.8780 -48.8766 -48.8766 -20.9320 -20.9320 -20.9293 -20.9293 -20.7569 -20.7569 -20.7557 -20.7557 -20.7520 -20.7520 -20.7443 -20.7443 -10.9688 -10.9688 -2.0713 -2.0713 -0.1464 -0.1464 0.1521 0.1521 0.7678 0.7678 5.9321 5.9321 7.2160 7.2160 7.3541 7.3541 9.0074 9.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0320-0.0645 ( 4516 PWs) bands (ev): -48.8784 -48.8784 -48.8762 -48.8762 -20.9367 -20.9367 -20.9266 -20.9266 -20.7665 -20.7665 -20.7558 -20.7558 -20.7475 -20.7475 -20.7394 -20.7394 -10.9588 -10.9588 -1.9401 -1.9401 -0.2878 -0.2878 0.0002 0.0002 0.8290 0.8290 6.0924 6.0924 6.5419 6.5419 8.0479 8.0479 9.2653 9.2653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0320 0.1376 ( 4506 PWs) bands (ev): -48.8785 -48.8785 -48.8759 -48.8759 -20.9392 -20.9392 -20.9265 -20.9265 -20.7702 -20.7702 -20.7574 -20.7574 -20.7468 -20.7468 -20.7370 -20.7370 -10.9353 -10.9353 -1.6252 -1.6252 -0.6764 -0.6764 -0.0571 -0.0571 0.7505 0.7505 5.8583 5.8583 6.7591 6.7591 8.4484 8.4484 9.1203 9.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0320 0.3397 ( 4508 PWs) bands (ev): -48.8780 -48.8780 -48.8763 -48.8763 -20.9363 -20.9363 -20.9295 -20.9295 -20.7650 -20.7650 -20.7584 -20.7584 -20.7495 -20.7495 -20.7424 -20.7424 -10.9157 -10.9157 -1.3615 -1.3615 -0.9302 -0.9302 -0.0043 -0.0043 0.5405 0.5405 5.6798 5.6798 7.2085 7.2085 8.1498 8.1498 8.6783 8.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1111-0.1407 ( 4511 PWs) bands (ev): -48.8786 -48.8786 -48.8760 -48.8760 -20.9365 -20.9365 -20.9278 -20.9278 -20.7666 -20.7666 -20.7591 -20.7591 -20.7490 -20.7490 -20.7335 -20.7335 -10.9568 -10.9568 -2.0007 -2.0007 -0.1912 -0.1912 -0.0452 -0.0452 0.8966 0.8966 6.0346 6.0346 6.3829 6.3829 7.9481 7.9481 9.2238 9.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1111 0.0614 ( 4520 PWs) bands (ev): -48.8791 -48.8791 -48.8754 -48.8754 -20.9408 -20.9408 -20.9263 -20.9263 -20.7724 -20.7724 -20.7577 -20.7577 -20.7498 -20.7498 -20.7298 -20.7298 -10.9381 -10.9381 -1.7914 -1.7914 -0.4570 -0.4570 -0.0991 -0.0991 0.9014 0.9014 5.6528 5.6528 6.2627 6.2627 8.3634 8.3634 9.9968 9.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1111 0.2635 ( 4509 PWs) bands (ev): -48.8788 -48.8788 -48.8755 -48.8755 -20.9400 -20.9400 -20.9281 -20.9281 -20.7710 -20.7710 -20.7599 -20.7599 -20.7504 -20.7504 -20.7314 -20.7314 -10.9170 -10.9170 -1.5212 -1.5212 -0.8064 -0.8064 -0.0408 -0.0408 0.7398 0.7398 5.4480 5.4480 6.7135 6.7135 8.3984 8.3984 9.2233 9.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1111 0.4656 ( 4511 PWs) bands (ev): -48.8781 -48.8781 -48.8763 -48.8763 -20.9361 -20.9361 -20.9317 -20.9317 -20.7676 -20.7676 -20.7636 -20.7636 -20.7482 -20.7482 -20.7350 -20.7350 -10.9100 -10.9100 -1.3877 -1.3877 -0.9001 -0.9001 -0.1026 -0.1026 0.6102 0.6102 5.7765 5.7765 7.1435 7.1435 8.0622 8.0622 8.6968 8.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1111-0.7470 ( 4505 PWs) bands (ev): -48.8778 -48.8778 -48.8766 -48.8766 -20.9380 -20.9380 -20.9303 -20.9303 -20.7738 -20.7738 -20.7623 -20.7623 -20.7395 -20.7395 -20.7355 -20.7355 -10.9229 -10.9229 -1.4964 -1.4964 -0.7932 -0.7932 -0.1809 -0.1809 0.6897 0.6897 6.2329 6.2329 7.2372 7.2372 8.1262 8.1262 8.6233 8.6233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1111-0.5449 ( 4503 PWs) bands (ev): -48.8780 -48.8780 -48.8765 -48.8765 -20.9383 -20.9383 -20.9291 -20.9291 -20.7743 -20.7743 -20.7616 -20.7616 -20.7367 -20.7367 -20.7347 -20.7347 -10.9451 -10.9451 -1.7840 -1.7840 -0.6077 -0.6077 -0.0213 -0.0213 0.8141 0.8141 6.4542 6.4542 6.9753 6.9753 8.0838 8.0838 8.9010 8.9011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1111-0.3428 ( 4499 PWs) bands (ev): -48.8779 -48.8779 -48.8766 -48.8766 -20.9338 -20.9338 -20.9307 -20.9307 -20.7676 -20.7676 -20.7611 -20.7611 -20.7428 -20.7428 -20.7355 -20.7355 -10.9598 -10.9598 -2.0050 -2.0050 -0.3687 -0.3687 0.1265 0.1265 0.8538 0.8538 6.1728 6.1728 7.1798 7.1798 7.5196 7.5196 8.7681 8.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2543-0.0148 ( 4509 PWs) bands (ev): -48.8793 -48.8793 -48.8751 -48.8751 -20.9423 -20.9423 -20.9288 -20.9288 -20.7774 -20.7774 -20.7631 -20.7631 -20.7445 -20.7445 -20.7214 -20.7214 -10.9292 -10.9292 -1.8715 -1.8715 -0.3718 -0.3718 -0.1900 -0.1900 1.0345 1.0345 5.4184 5.4184 6.2792 6.2792 8.3798 8.3798 9.7899 9.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2543 0.1873 ( 4509 PWs) bands (ev): -48.8795 -48.8795 -48.8749 -48.8749 -20.9438 -20.9438 -20.9291 -20.9291 -20.7792 -20.7792 -20.7628 -20.7628 -20.7455 -20.7455 -20.7205 -20.7205 -10.9128 -10.9128 -1.7188 -1.7188 -0.6057 -0.6057 -0.1234 -0.1234 0.9739 0.9739 5.1002 5.1002 6.3531 6.3531 8.6308 8.6308 10.0669 10.0669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2543 0.3894 ( 4514 PWs) bands (ev): -48.8789 -48.8789 -48.8755 -48.8755 -20.9408 -20.9408 -20.9316 -20.9316 -20.7750 -20.7750 -20.7678 -20.7678 -20.7443 -20.7443 -20.7231 -20.7231 -10.9042 -10.9042 -1.5720 -1.5720 -0.7487 -0.7487 -0.1939 -0.1939 0.8408 0.8408 5.4554 5.4554 6.8307 6.8307 8.2750 8.2750 9.2862 9.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2543 0.5915 ( 4508 PWs) bands (ev): -48.8780 -48.8780 -48.8764 -48.8764 -20.9379 -20.9379 -20.9348 -20.9348 -20.7763 -20.7763 -20.7693 -20.7693 -20.7380 -20.7380 -20.7248 -20.7248 -10.9102 -10.9102 -1.5479 -1.5479 -0.7166 -0.7166 -0.3198 -0.3198 0.7441 0.7441 6.4246 6.4246 7.1367 7.1367 7.9997 7.9997 8.7545 8.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2543-0.6210 ( 4500 PWs) bands (ev): -48.8777 -48.8777 -48.8768 -48.8768 -20.9396 -20.9396 -20.9339 -20.9339 -20.7802 -20.7802 -20.7676 -20.7676 -20.7313 -20.7313 -20.7249 -20.7249 -10.9259 -10.9259 -1.6676 -1.6676 -0.7890 -0.7890 -0.1001 -0.1001 0.7470 0.7470 6.9569 6.9569 7.3939 7.3939 8.0717 8.0717 8.4946 8.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2543-0.4189 ( 4498 PWs) bands (ev): -48.8778 -48.8778 -48.8767 -48.8767 -20.9374 -20.9374 -20.9343 -20.9343 -20.7773 -20.7773 -20.7677 -20.7677 -20.7332 -20.7332 -20.7248 -20.7248 -10.9393 -10.9393 -1.8557 -1.8557 -0.6944 -0.6944 0.0707 0.0707 0.8497 0.8497 6.8160 6.8160 7.1517 7.1517 7.9315 7.9315 8.3861 8.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2543-0.2169 ( 4502 PWs) bands (ev): -48.8785 -48.8785 -48.8760 -48.8760 -20.9380 -20.9380 -20.9316 -20.9316 -20.7719 -20.7719 -20.7686 -20.7686 -20.7406 -20.7406 -20.7240 -20.7240 -10.9407 -10.9407 -1.9409 -1.9409 -0.4625 -0.4625 -0.0405 -0.0405 0.9787 0.9787 6.1649 6.1649 6.6562 6.6562 7.9885 7.9885 8.7403 8.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3974 0.1111 ( 4497 PWs) bands (ev): -48.8797 -48.8797 -48.8746 -48.8746 -20.9457 -20.9457 -20.9307 -20.9307 -20.7831 -20.7831 -20.7652 -20.7652 -20.7419 -20.7419 -20.7146 -20.7146 -10.9064 -10.9064 -1.8146 -1.8146 -0.5140 -0.5140 -0.1571 -0.1571 1.0783 1.0783 4.8796 4.8796 6.2475 6.2475 8.9559 8.9559 10.1590 10.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3974 0.3132 ( 4511 PWs) bands (ev): -48.8795 -48.8795 -48.8748 -48.8748 -20.9447 -20.9447 -20.9316 -20.9316 -20.7816 -20.7816 -20.7672 -20.7672 -20.7416 -20.7416 -20.7156 -20.7156 -10.9026 -10.9026 -1.7566 -1.7566 -0.5642 -0.5642 -0.2130 -0.2130 1.0339 1.0339 5.0203 5.0203 6.4408 6.4408 9.0127 9.0127 9.3503 9.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3974 0.5153 ( 4502 PWs) bands (ev): -48.8787 -48.8787 -48.8757 -48.8757 -20.9411 -20.9411 -20.9344 -20.9344 -20.7764 -20.7764 -20.7737 -20.7737 -20.7377 -20.7377 -20.7178 -20.7178 -10.9068 -10.9068 -1.7037 -1.7037 -0.5386 -0.5386 -0.3923 -0.3923 0.9118 0.9118 5.8579 5.8579 7.1042 7.1042 8.1289 8.1289 8.9713 8.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3974 0.7174 ( 4506 PWs) bands (ev): -48.8778 -48.8778 -48.8766 -48.8766 -20.9395 -20.9395 -20.9376 -20.9376 -20.7815 -20.7815 -20.7714 -20.7714 -20.7304 -20.7304 -20.7185 -20.7185 -10.9158 -10.9158 -1.7029 -1.7029 -0.7712 -0.7712 -0.1378 -0.1378 0.7508 0.7508 6.8205 6.8205 7.7508 7.7508 8.0729 8.0729 8.4487 8.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3974-0.4951 ( 4476 PWs) bands (ev): -48.8776 -48.8776 -48.8768 -48.8768 -20.9399 -20.9399 -20.9375 -20.9375 -20.7826 -20.7826 -20.7706 -20.7706 -20.7279 -20.7279 -20.7184 -20.7184 -10.9227 -10.9227 -1.7516 -1.7516 -0.8404 -0.8404 0.0277 0.0277 0.7308 0.7308 6.9170 6.9170 7.9460 7.9460 8.2136 8.2136 8.3236 8.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3974-0.2930 ( 4505 PWs) bands (ev): -48.8782 -48.8782 -48.8762 -48.8762 -20.9395 -20.9395 -20.9359 -20.9359 -20.7778 -20.7778 -20.7727 -20.7727 -20.7337 -20.7337 -20.7183 -20.7183 -10.9224 -10.9224 -1.8156 -1.8156 -0.6742 -0.6742 -0.1057 -0.1057 0.8934 0.8934 6.4641 6.4641 7.2825 7.2825 8.0742 8.0742 8.3424 8.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3974-0.0909 ( 4504 PWs) bands (ev): -48.8792 -48.8792 -48.8752 -48.8752 -20.9428 -20.9428 -20.9320 -20.9320 -20.7788 -20.7788 -20.7694 -20.7694 -20.7398 -20.7398 -20.7167 -20.7167 -10.9153 -10.9153 -1.8352 -1.8352 -0.4176 -0.4176 -0.3156 -0.3156 1.0513 1.0513 5.4560 5.4560 6.6028 6.6028 8.5680 8.5680 9.0144 9.0144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0895 ev ! total energy = -219.42608855 Ry Harris-Foulkes estimate = -219.42608855 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.02215097 Ry hartree contribution = 94.00375603 Ry xc contribution = -38.80609873 Ry ewald contribution = -99.60159488 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaC.save init_run : 3.25s CPU 3.51s WALL ( 1 calls) electrons : 71.91s CPU 75.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.22s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 62.22s CPU 64.97s WALL ( 7 calls) sum_band : 9.57s CPU 9.68s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.04s CPU 0.05s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.14s WALL ( 2220 calls) cegterg : 60.94s CPU 61.91s WALL ( 1036 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.29s WALL ( 1036 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 46.96s CPU 47.90s WALL ( 4133 calls) s_psi : 0.63s CPU 0.68s WALL ( 4133 calls) g_psi : 0.08s CPU 0.09s WALL ( 2949 calls) cdiaghg : 12.08s CPU 12.03s WALL ( 3985 calls) cegterg:over : 1.35s CPU 1.30s WALL ( 2949 calls) cegterg:upda : 1.07s CPU 1.07s WALL ( 2949 calls) cegterg:last : 0.51s CPU 0.47s WALL ( 1036 calls) cdiaghg:chol : 0.66s CPU 0.66s WALL ( 3985 calls) cdiaghg:inve : 0.24s CPU 0.19s WALL ( 3985 calls) cdiaghg:para : 0.75s CPU 0.79s WALL ( 7970 calls) Called by h_psi: h_psi:vloc : 45.21s CPU 46.04s WALL ( 4133 calls) h_psi:vnl : 1.68s CPU 1.78s WALL ( 4133 calls) add_vuspsi : 0.71s CPU 0.78s WALL ( 4133 calls) General routines calbec : 1.22s CPU 1.28s WALL ( 5169 calls) fft : 0.08s CPU 0.07s WALL ( 232 calls) ffts : 0.00s CPU 0.01s WALL ( 60 calls) fftw : 50.46s CPU 51.59s WALL ( 455396 calls) interpolate : 0.04s CPU 0.03s WALL ( 60 calls) Parallel routines fft_scatter : 19.76s CPU 20.09s WALL ( 455688 calls) PWSCF : 1m20.42s CPU 1m35.47s WALL This run was terminated on: 17: 9:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=