Program PWSCF v.5.1.1 starts on 8Oct2015 at 22:36:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 28 9 739 551 106 Max 35 29 10 741 562 108 Sum 1657 1361 457 35525 26717 5123 bravais-lattice index = 14 lattice parameter (alat) = 8.0548 a.u. unit-cell volume = 360.6842 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.054766 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.649446 celldm(5)= -0.202241 celldm(6)= -0.148313 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.148313 0.988940 0.000000 ) a(3) = ( -0.202241 -0.687039 0.697908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.149972 0.437418 ) b(2) = ( 0.000000 1.011183 0.995436 ) b(3) = ( 0.000000 0.000000 1.432854 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Na read from file: /home/autes/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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 196 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1791067), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3582134), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5373201), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7164268), wk = 0.0026042 k( 6) = ( 0.0000000 0.1263979 0.1244295), wk = 0.0052083 k( 7) = ( 0.0000000 0.1263979 0.3035362), wk = 0.0052083 k( 8) = ( 0.0000000 0.1263979 0.4826429), wk = 0.0052083 k( 9) = ( 0.0000000 0.1263979 0.6617496), wk = 0.0052083 k( 10) = ( 0.0000000 0.1263979 -0.5919973), wk = 0.0052083 k( 11) = ( 0.0000000 0.1263979 -0.4128906), wk = 0.0052083 k( 12) = ( 0.0000000 0.1263979 -0.2337839), wk = 0.0052083 k( 13) = ( 0.0000000 0.1263979 -0.0546772), wk = 0.0052083 k( 14) = ( 0.0000000 0.2527958 0.2488590), wk = 0.0052083 k( 15) = ( 0.0000000 0.2527958 0.4279657), wk = 0.0052083 k( 16) = ( 0.0000000 0.2527958 0.6070724), wk = 0.0052083 k( 17) = ( 0.0000000 0.2527958 0.7861791), wk = 0.0052083 k( 18) = ( 0.0000000 0.2527958 -0.4675678), wk = 0.0052083 k( 19) = ( 0.0000000 0.2527958 -0.2884611), wk = 0.0052083 k( 20) = ( 0.0000000 0.2527958 -0.1093544), wk = 0.0052083 k( 21) = ( 0.0000000 0.2527958 0.0697523), wk = 0.0052083 k( 22) = ( 0.0000000 0.3791937 0.3732885), wk = 0.0052083 k( 23) = ( 0.0000000 0.3791937 0.5523952), wk = 0.0052083 k( 24) = ( 0.0000000 0.3791937 0.7315019), wk = 0.0052083 k( 25) = ( 0.0000000 0.3791937 0.9106086), wk = 0.0052083 k( 26) = ( 0.0000000 0.3791937 -0.3431383), wk = 0.0052083 k( 27) = ( 0.0000000 0.3791937 -0.1640316), wk = 0.0052083 k( 28) = ( 0.0000000 0.3791937 0.0150751), wk = 0.0052083 k( 29) = ( 0.0000000 0.3791937 0.1941818), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5055916 -0.4977180), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5055916 -0.3186113), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5055916 -0.1395046), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5055916 0.0396021), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5055916 -1.2141448), wk = 0.0026042 k( 35) = ( 0.1666667 0.0249953 0.0729029), wk = 0.0052083 k( 36) = ( 0.1666667 0.0249953 0.2520096), wk = 0.0052083 k( 37) = ( 0.1666667 0.0249953 0.4311163), wk = 0.0052083 k( 38) = ( 0.1666667 0.0249953 0.6102230), wk = 0.0052083 k( 39) = ( 0.1666667 0.0249953 -0.6435239), wk = 0.0052083 k( 40) = ( 0.1666667 0.0249953 -0.4644172), wk = 0.0052083 k( 41) = ( 0.1666667 0.0249953 -0.2853105), wk = 0.0052083 k( 42) = ( 0.1666667 0.0249953 -0.1062038), wk = 0.0052083 k( 43) = ( 0.1666667 0.1513932 0.1973324), wk = 0.0052083 k( 44) = ( 0.1666667 0.1513932 0.3764391), wk = 0.0052083 k( 45) = ( 0.1666667 0.1513932 0.5555458), wk = 0.0052083 k( 46) = ( 0.1666667 0.1513932 0.7346525), wk = 0.0052083 k( 47) = ( 0.1666667 0.1513932 -0.5190944), wk = 0.0052083 k( 48) = ( 0.1666667 0.1513932 -0.3399877), wk = 0.0052083 k( 49) = ( 0.1666667 0.1513932 -0.1608810), wk = 0.0052083 k( 50) = ( 0.1666667 0.1513932 0.0182257), wk = 0.0052083 k( 51) = ( 0.1666667 0.2777911 0.3217619), wk = 0.0052083 k( 52) = ( 0.1666667 0.2777911 0.5008686), wk = 0.0052083 k( 53) = ( 0.1666667 0.2777911 0.6799753), wk = 0.0052083 k( 54) = ( 0.1666667 0.2777911 0.8590820), wk = 0.0052083 k( 55) = ( 0.1666667 0.2777911 -0.3946649), wk = 0.0052083 k( 56) = ( 0.1666667 0.2777911 -0.2155582), wk = 0.0052083 k( 57) = ( 0.1666667 0.2777911 -0.0364515), wk = 0.0052083 k( 58) = ( 0.1666667 0.2777911 0.1426552), wk = 0.0052083 k( 59) = ( 0.1666667 0.4041890 0.4461914), wk = 0.0052083 k( 60) = ( 0.1666667 0.4041890 0.6252981), wk = 0.0052083 k( 61) = ( 0.1666667 0.4041890 0.8044048), wk = 0.0052083 k( 62) = ( 0.1666667 0.4041890 0.9835115), wk = 0.0052083 k( 63) = ( 0.1666667 0.4041890 -0.2702354), wk = 0.0052083 k( 64) = ( 0.1666667 0.4041890 -0.0911287), wk = 0.0052083 k( 65) = ( 0.1666667 0.4041890 0.0879780), wk = 0.0052083 k( 66) = ( 0.1666667 0.4041890 0.2670847), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4805963 -0.4248150), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4805963 -0.2457083), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4805963 -0.0666016), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4805963 0.1125051), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4805963 -1.1412418), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4805963 -0.9621351), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4805963 -0.7830284), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4805963 -0.6039217), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3541984 -0.3003855), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3541984 -0.1212788), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3541984 0.0578279), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3541984 0.2369346), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3541984 -1.0168123), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3541984 -0.8377056), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3541984 -0.6585989), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3541984 -0.4794922), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2278005 -0.1759560), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2278005 0.0031507), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2278005 0.1822574), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2278005 0.3613641), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2278005 -0.8923828), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2278005 -0.7132761), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2278005 -0.5341694), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2278005 -0.3550627), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1014026 -0.0515265), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1014026 0.1275802), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1014026 0.3066869), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1014026 0.4857936), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1014026 -0.7679533), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1014026 -0.5888466), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1014026 -0.4097399), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1014026 -0.2306332), wk = 0.0052083 k( 99) = ( 0.3333333 0.0499906 0.1458059), wk = 0.0052083 k( 100) = ( 0.3333333 0.0499906 0.3249126), wk = 0.0052083 k( 101) = ( 0.3333333 0.0499906 0.5040193), wk = 0.0052083 k( 102) = ( 0.3333333 0.0499906 0.6831260), wk = 0.0052083 k( 103) = ( 0.3333333 0.0499906 -0.5706209), wk = 0.0052083 k( 104) = ( 0.3333333 0.0499906 -0.3915142), wk = 0.0052083 k( 105) = ( 0.3333333 0.0499906 -0.2124075), wk = 0.0052083 k( 106) = ( 0.3333333 0.0499906 -0.0333008), wk = 0.0052083 k( 107) = ( 0.3333333 0.1763885 0.2702354), wk = 0.0052083 k( 108) = ( 0.3333333 0.1763885 0.4493421), wk = 0.0052083 k( 109) = ( 0.3333333 0.1763885 0.6284488), wk = 0.0052083 k( 110) = ( 0.3333333 0.1763885 0.8075555), wk = 0.0052083 k( 111) = ( 0.3333333 0.1763885 -0.4461914), wk = 0.0052083 k( 112) = ( 0.3333333 0.1763885 -0.2670847), wk = 0.0052083 k( 113) = ( 0.3333333 0.1763885 -0.0879780), wk = 0.0052083 k( 114) = ( 0.3333333 0.1763885 0.0911287), wk = 0.0052083 k( 115) = ( 0.3333333 0.3027864 0.3946649), wk = 0.0052083 k( 116) = ( 0.3333333 0.3027864 0.5737716), wk = 0.0052083 k( 117) = ( 0.3333333 0.3027864 0.7528783), wk = 0.0052083 k( 118) = ( 0.3333333 0.3027864 0.9319850), wk = 0.0052083 k( 119) = ( 0.3333333 0.3027864 -0.3217619), wk = 0.0052083 k( 120) = ( 0.3333333 0.3027864 -0.1426552), wk = 0.0052083 k( 121) = ( 0.3333333 0.3027864 0.0364515), wk = 0.0052083 k( 122) = ( 0.3333333 0.3027864 0.2155582), wk = 0.0052083 k( 123) = ( 0.3333333 0.4291843 0.5190944), wk = 0.0052083 k( 124) = ( 0.3333333 0.4291843 0.6982011), wk = 0.0052083 k( 125) = ( 0.3333333 0.4291843 0.8773078), wk = 0.0052083 k( 126) = ( 0.3333333 0.4291843 1.0564145), wk = 0.0052083 k( 127) = ( 0.3333333 0.4291843 -0.1973324), wk = 0.0052083 k( 128) = ( 0.3333333 0.4291843 -0.0182257), wk = 0.0052083 k( 129) = ( 0.3333333 0.4291843 0.1608810), wk = 0.0052083 k( 130) = ( 0.3333333 0.4291843 0.3399877), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4556010 -0.3519121), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4556010 -0.1728054), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4556010 0.0063013), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4556010 0.1854080), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4556010 -1.0683389), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4556010 -0.8892322), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4556010 -0.7101255), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4556010 -0.5310188), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3292031 -0.2274826), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3292031 -0.0483759), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3292031 0.1307308), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3292031 0.3098375), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3292031 -0.9439094), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3292031 -0.7648027), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3292031 -0.5856960), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3292031 -0.4065893), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2028052 -0.1030531), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2028052 0.0760536), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2028052 0.2551603), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2028052 0.4342670), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2028052 -0.8194799), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2028052 -0.6403732), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2028052 -0.4612665), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2028052 -0.2821598), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0764073 0.0213764), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0764073 0.2004831), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0764073 0.3795898), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0764073 0.5586965), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0764073 -0.6950504), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0764073 -0.5159437), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0764073 -0.3368370), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0764073 -0.1577303), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0749859 -0.2187088), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0749859 -0.0396021), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0749859 0.1395046), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0749859 0.3186113), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0749859 -0.9351356), wk = 0.0026042 k( 168) = ( -0.5000000 0.0514120 -0.0942793), wk = 0.0052083 k( 169) = ( -0.5000000 0.0514120 0.0848274), wk = 0.0052083 k( 170) = ( -0.5000000 0.0514120 0.2639341), wk = 0.0052083 k( 171) = ( -0.5000000 0.0514120 0.4430408), wk = 0.0052083 k( 172) = ( -0.5000000 0.0514120 -0.8107061), wk = 0.0052083 k( 173) = ( -0.5000000 0.0514120 -0.6315994), wk = 0.0052083 k( 174) = ( -0.5000000 0.0514120 -0.4524927), wk = 0.0052083 k( 175) = ( -0.5000000 0.0514120 -0.2733860), wk = 0.0052083 k( 176) = ( -0.5000000 0.1778099 0.0301502), wk = 0.0052083 k( 177) = ( -0.5000000 0.1778099 0.2092569), wk = 0.0052083 k( 178) = ( -0.5000000 0.1778099 0.3883636), wk = 0.0052083 k( 179) = ( -0.5000000 0.1778099 0.5674703), wk = 0.0052083 k( 180) = ( -0.5000000 0.1778099 -0.6862766), wk = 0.0052083 k( 181) = ( -0.5000000 0.1778099 -0.5071699), wk = 0.0052083 k( 182) = ( -0.5000000 0.1778099 -0.3280632), wk = 0.0052083 k( 183) = ( -0.5000000 0.1778099 -0.1489565), wk = 0.0052083 k( 184) = ( -0.5000000 0.3042078 0.1545796), wk = 0.0052083 k( 185) = ( -0.5000000 0.3042078 0.3336863), wk = 0.0052083 k( 186) = ( -0.5000000 0.3042078 0.5127930), wk = 0.0052083 k( 187) = ( -0.5000000 0.3042078 0.6918997), wk = 0.0052083 k( 188) = ( -0.5000000 0.3042078 -0.5618472), wk = 0.0052083 k( 189) = ( -0.5000000 0.3042078 -0.3827405), wk = 0.0052083 k( 190) = ( -0.5000000 0.3042078 -0.2036338), wk = 0.0052083 k( 191) = ( -0.5000000 0.3042078 -0.0245271), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5805776 -0.7164268), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5805776 -0.5373201), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5805776 -0.3582134), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5805776 -0.1791067), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5805776 -1.4328536), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0052083 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0052083 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0052083 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0052083 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0052083 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0052083 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0052083 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0052083 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0052083 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0052083 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0052083 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0052083 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0052083 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0052083 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0052083 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0052083 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0052083 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0052083 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0052083 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0052083 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 35) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0052083 k( 36) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0052083 k( 37) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0052083 k( 38) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0052083 k( 39) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0052083 k( 40) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0052083 k( 41) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0052083 k( 42) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0052083 k( 43) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0052083 k( 44) = ( 0.1666667 0.1250000 0.1250000), wk = 0.0052083 k( 45) = ( 0.1666667 0.1250000 0.2500000), wk = 0.0052083 k( 46) = ( 0.1666667 0.1250000 0.3750000), wk = 0.0052083 k( 47) = ( 0.1666667 0.1250000 -0.5000000), wk = 0.0052083 k( 48) = ( 0.1666667 0.1250000 -0.3750000), wk = 0.0052083 k( 49) = ( 0.1666667 0.1250000 -0.2500000), wk = 0.0052083 k( 50) = ( 0.1666667 0.1250000 -0.1250000), wk = 0.0052083 k( 51) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0052083 k( 52) = ( 0.1666667 0.2500000 0.1250000), wk = 0.0052083 k( 53) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0052083 k( 54) = ( 0.1666667 0.2500000 0.3750000), wk = 0.0052083 k( 55) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0052083 k( 56) = ( 0.1666667 0.2500000 -0.3750000), wk = 0.0052083 k( 57) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0052083 k( 58) = ( 0.1666667 0.2500000 -0.1250000), wk = 0.0052083 k( 59) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0052083 k( 60) = ( 0.1666667 0.3750000 0.1250000), wk = 0.0052083 k( 61) = ( 0.1666667 0.3750000 0.2500000), wk = 0.0052083 k( 62) = ( 0.1666667 0.3750000 0.3750000), wk = 0.0052083 k( 63) = ( 0.1666667 0.3750000 -0.5000000), wk = 0.0052083 k( 64) = ( 0.1666667 0.3750000 -0.3750000), wk = 0.0052083 k( 65) = ( 0.1666667 0.3750000 -0.2500000), wk = 0.0052083 k( 66) = ( 0.1666667 0.3750000 -0.1250000), wk = 0.0052083 k( 67) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0052083 k( 69) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0052083 k( 70) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0052083 k( 71) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0052083 k( 72) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0052083 k( 73) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0052083 k( 74) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3750000 -0.0000000), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3750000 0.1250000), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3750000 0.2500000), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3750000 0.3750000), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3750000 -0.5000000), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3750000 -0.3750000), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3750000 -0.2500000), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3750000 -0.1250000), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2500000 0.1250000), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2500000 0.3750000), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2500000 -0.3750000), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2500000 -0.1250000), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1250000 0.0000000), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1250000 0.1250000), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1250000 0.2500000), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1250000 0.3750000), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1250000 -0.5000000), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1250000 -0.3750000), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1250000 -0.2500000), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1250000 -0.1250000), wk = 0.0052083 k( 99) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0052083 k( 100) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0052083 k( 101) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0052083 k( 102) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0052083 k( 103) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0052083 k( 104) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0052083 k( 105) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0052083 k( 106) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0052083 k( 107) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0052083 k( 108) = ( 0.3333333 0.1250000 0.1250000), wk = 0.0052083 k( 109) = ( 0.3333333 0.1250000 0.2500000), wk = 0.0052083 k( 110) = ( 0.3333333 0.1250000 0.3750000), wk = 0.0052083 k( 111) = ( 0.3333333 0.1250000 -0.5000000), wk = 0.0052083 k( 112) = ( 0.3333333 0.1250000 -0.3750000), wk = 0.0052083 k( 113) = ( 0.3333333 0.1250000 -0.2500000), wk = 0.0052083 k( 114) = ( 0.3333333 0.1250000 -0.1250000), wk = 0.0052083 k( 115) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0052083 k( 116) = ( 0.3333333 0.2500000 0.1250000), wk = 0.0052083 k( 117) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0052083 k( 118) = ( 0.3333333 0.2500000 0.3750000), wk = 0.0052083 k( 119) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0052083 k( 120) = ( 0.3333333 0.2500000 -0.3750000), wk = 0.0052083 k( 121) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0052083 k( 122) = ( 0.3333333 0.2500000 -0.1250000), wk = 0.0052083 k( 123) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0052083 k( 124) = ( 0.3333333 0.3750000 0.1250000), wk = 0.0052083 k( 125) = ( 0.3333333 0.3750000 0.2500000), wk = 0.0052083 k( 126) = ( 0.3333333 0.3750000 0.3750000), wk = 0.0052083 k( 127) = ( 0.3333333 0.3750000 -0.5000000), wk = 0.0052083 k( 128) = ( 0.3333333 0.3750000 -0.3750000), wk = 0.0052083 k( 129) = ( 0.3333333 0.3750000 -0.2500000), wk = 0.0052083 k( 130) = ( 0.3333333 0.3750000 -0.1250000), wk = 0.0052083 k( 131) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0052083 k( 132) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0052083 k( 133) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0052083 k( 134) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0052083 k( 135) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0052083 k( 136) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0052083 k( 137) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0052083 k( 138) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3750000 -0.0000000), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3750000 0.1250000), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3750000 0.2500000), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3750000 0.3750000), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3750000 -0.5000000), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3750000 -0.3750000), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3750000 -0.2500000), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3750000 -0.1250000), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2500000 0.1250000), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2500000 0.3750000), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2500000 -0.3750000), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2500000 -0.1250000), wk = 0.0052083 k( 155) = ( 0.3333333 -0.1250000 0.0000000), wk = 0.0052083 k( 156) = ( 0.3333333 -0.1250000 0.1250000), wk = 0.0052083 k( 157) = ( 0.3333333 -0.1250000 0.2500000), wk = 0.0052083 k( 158) = ( 0.3333333 -0.1250000 0.3750000), wk = 0.0052083 k( 159) = ( 0.3333333 -0.1250000 -0.5000000), wk = 0.0052083 k( 160) = ( 0.3333333 -0.1250000 -0.3750000), wk = 0.0052083 k( 161) = ( 0.3333333 -0.1250000 -0.2500000), wk = 0.0052083 k( 162) = ( 0.3333333 -0.1250000 -0.1250000), wk = 0.0052083 k( 163) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0026042 k( 164) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0052083 k( 165) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0052083 k( 166) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0052083 k( 167) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0026042 k( 168) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0052083 k( 169) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0052083 k( 170) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0052083 k( 171) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0052083 k( 172) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0052083 k( 173) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0052083 k( 174) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0052083 k( 175) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0052083 k( 176) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0052083 k( 177) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0052083 k( 178) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0052083 k( 179) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0052083 k( 180) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0052083 k( 181) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0052083 k( 182) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0052083 k( 183) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0052083 k( 184) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0052083 k( 185) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0052083 k( 186) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0052083 k( 187) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0052083 k( 188) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0052083 k( 189) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0052083 k( 190) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0052083 k( 191) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 35525 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26717 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 150, 34) NL pseudopotentials 0.06 Mb ( 75, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 740) G-vector shells 0.01 Mb ( 697) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 150, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99370, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 169.1 secs per-process dynamical memory: 34.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 299.5 secs total energy = -182.51646449 Ry Harris-Foulkes estimate = -182.68231113 Ry estimated scf accuracy < 0.43598671 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 1.6 total cpu time spent up to now is 496.7 secs total energy = -182.52494701 Ry Harris-Foulkes estimate = -182.55545572 Ry estimated scf accuracy < 0.07800433 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 3.4 total cpu time spent up to now is 1718.7 secs total energy = -182.55069441 Ry Harris-Foulkes estimate = -182.56929910 Ry estimated scf accuracy < 0.03758474 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 3.2 total cpu time spent up to now is 1742.8 secs total energy = -182.55581934 Ry Harris-Foulkes estimate = -182.56608995 Ry estimated scf accuracy < 0.02137038 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-05, avg # of iterations = 3.5 total cpu time spent up to now is 1764.2 secs total energy = -182.56069541 Ry Harris-Foulkes estimate = -182.56134329 Ry estimated scf accuracy < 0.00239051 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.19E-06, avg # of iterations = 3.6 total cpu time spent up to now is 1788.8 secs total energy = -182.56124076 Ry Harris-Foulkes estimate = -182.56144446 Ry estimated scf accuracy < 0.00057428 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 3.5 total cpu time spent up to now is 1811.8 secs total energy = -182.56137606 Ry Harris-Foulkes estimate = -182.56137548 Ry estimated scf accuracy < 0.00001706 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-08, avg # of iterations = 3.6 total cpu time spent up to now is 1839.0 secs total energy = -182.56139308 Ry Harris-Foulkes estimate = -182.56139523 Ry estimated scf accuracy < 0.00000871 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1855.6 secs total energy = -182.56139236 Ry Harris-Foulkes estimate = -182.56139345 Ry estimated scf accuracy < 0.00000286 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1881.3 secs total energy = -182.56139361 Ry Harris-Foulkes estimate = -182.56139379 Ry estimated scf accuracy < 0.00000058 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1897.9 secs total energy = -182.56139355 Ry Harris-Foulkes estimate = -182.56139363 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1923.8 secs total energy = -182.56139363 Ry Harris-Foulkes estimate = -182.56139364 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1940.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -47.5307 -47.5307 -22.5780 -22.5780 -19.5821 -19.5821 -19.4147 -19.4147 -19.3869 -19.3869 -17.7636 -17.7636 -7.6359 -7.6359 -4.7000 -4.7000 -4.2927 -4.2927 -4.1164 -4.1164 -0.0409 -0.0409 0.7972 0.7972 1.6180 1.6180 5.1103 5.1103 8.1054 8.1054 12.8266 12.8266 14.1564 14.1565 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 0.1791 ( 3346 PWs) bands (ev): -47.5304 -47.5304 -22.5692 -22.5691 -19.5816 -19.5791 -19.4127 -19.4110 -19.3909 -19.3868 -17.7790 -17.7787 -7.6122 -7.6121 -4.7876 -4.7834 -4.3142 -4.3046 -4.0923 -4.0809 -0.0914 -0.0911 0.7470 0.7498 1.7040 1.7090 5.0478 5.0489 8.3987 8.4008 12.8599 12.8644 13.9654 13.9679 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 0.3582 ( 3348 PWs) bands (ev): -47.5299 -47.5299 -22.5450 -22.5448 -19.5859 -19.5799 -19.4157 -19.4138 -19.3958 -19.3893 -17.7996 -17.7992 -7.5690 -7.5690 -4.8979 -4.8935 -4.4358 -4.4341 -4.0183 -4.0113 -0.2418 -0.2411 0.6919 0.6950 1.8874 1.8935 4.9408 4.9421 9.1644 9.1674 12.8353 12.8424 13.5937 13.5968 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 0.5373 ( 3336 PWs) bands (ev): -47.5293 -47.5293 -22.5166 -22.5165 -19.5989 -19.5926 -19.4339 -19.4298 -19.3963 -19.3926 -17.7969 -17.7964 -7.5460 -7.5459 -4.9591 -4.9562 -4.5225 -4.5208 -4.0165 -4.0125 -0.4299 -0.4288 0.7053 0.7076 2.0504 2.0544 4.8807 4.8815 10.1398 10.1426 12.6156 12.6186 12.8052 12.8065 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 0.0000-0.7164 ( 3354 PWs) bands (ev): -47.5291 -47.5291 -22.5036 -22.5036 -19.6052 -19.6052 -19.4417 -19.4417 -19.3954 -19.3954 -17.7888 -17.7888 -7.5423 -7.5423 -4.9821 -4.9821 -4.5323 -4.5323 -4.0366 -4.0366 -0.5162 -0.5162 0.7270 0.7270 2.1160 2.1160 4.8674 4.8674 10.7700 10.7700 12.1728 12.1728 12.5969 12.5969 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 0.1264 0.1244 ( 3355 PWs) bands (ev): -47.5304 -47.5304 -22.5699 -22.5698 -19.5828 -19.5809 -19.4151 -19.4137 -19.3891 -19.3859 -17.7716 -17.7716 -7.6494 -7.6493 -4.6725 -4.6725 -4.3917 -4.3813 -4.1178 -4.1065 -0.0877 -0.0872 0.8347 0.8354 1.6905 1.6915 5.0399 5.0410 8.3439 8.3454 12.6332 12.6338 14.3980 14.3984 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 0.1264 0.3035 ( 3357 PWs) bands (ev): -47.5299 -47.5299 -22.5509 -22.5507 -19.5836 -19.5792 -19.4143 -19.4124 -19.3929 -19.3875 -17.7894 -17.7892 -7.6229 -7.6228 -4.7648 -4.7601 -4.4987 -4.4946 -4.0733 -4.0643 -0.2223 -0.2217 0.8333 0.8352 1.8304 1.8339 4.8814 4.8830 8.9887 8.9910 12.6299 12.6334 14.0164 14.0213 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 0.1264 0.4826 ( 3333 PWs) bands (ev): -47.5293 -47.5293 -22.5246 -22.5244 -19.5922 -19.5858 -19.4261 -19.4218 -19.3942 -19.3903 -17.7984 -17.7980 -7.5888 -7.5887 -4.9131 -4.9089 -4.5326 -4.5309 -4.0408 -4.0353 -0.3824 -0.3817 0.8100 0.8111 1.9928 1.9957 4.8069 4.8087 9.9343 9.9367 12.5262 12.5302 13.0833 13.0857 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 0.1264 0.6617 ( 3346 PWs) bands (ev): -47.5291 -47.5291 -22.5063 -22.5062 -19.6034 -19.5993 -19.4405 -19.4357 -19.3946 -19.3933 -17.7932 -17.7928 -7.5688 -7.5686 -4.9715 -4.9695 -4.5303 -4.5285 -4.0486 -4.0462 -0.4811 -0.4798 0.7764 0.7777 2.0998 2.1003 4.8432 4.8450 10.7647 10.7665 12.1729 12.1758 12.5056 12.5082 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 0.1264-0.5920 ( 3334 PWs) bands (ev): -47.5293 -47.5293 -22.5110 -22.5109 -19.6025 -19.5962 -19.4390 -19.4331 -19.3958 -19.3919 -17.8002 -17.7995 -7.5549 -7.5548 -4.9572 -4.9551 -4.5255 -4.5220 -4.0214 -4.0183 -0.4289 -0.4265 0.6956 0.6992 2.1002 2.1045 4.9369 4.9386 10.4257 10.4283 12.2487 12.2508 12.6037 12.6055 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 0.1264-0.4129 ( 3339 PWs) bands (ev): -47.5298 -47.5298 -22.5358 -22.5356 -19.5888 -19.5811 -19.4206 -19.4163 -19.3956 -19.3891 -17.8154 -17.8147 -7.5529 -7.5528 -4.9544 -4.9508 -4.4317 -4.4298 -3.9794 -3.9743 -0.2460 -0.2433 0.6091 0.6137 1.9845 1.9914 5.0402 5.0416 9.4732 9.4765 12.4189 12.4241 13.0688 13.0706 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 0.1264-0.2338 ( 3350 PWs) bands (ev): -47.5304 -47.5304 -22.5620 -22.5618 -19.5797 -19.5761 -19.4093 -19.4071 -19.3919 -19.3864 -17.8066 -17.8060 -7.5844 -7.5843 -4.9194 -4.9152 -4.2633 -4.2598 -4.0216 -4.0144 -0.0715 -0.0704 0.6196 0.6236 1.8082 1.8155 5.1290 5.1300 8.6469 8.6498 12.5472 12.5533 13.4372 13.4413 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 0.1264-0.0547 ( 3344 PWs) bands (ev): -47.5306 -47.5306 -22.5744 -22.5744 -19.5807 -19.5802 -19.4131 -19.4124 -19.3864 -19.3862 -17.7788 -17.7784 -7.6329 -7.6328 -4.7915 -4.7876 -4.1910 -4.1861 -4.1351 -4.1350 -0.0224 -0.0224 0.7407 0.7435 1.6777 1.6826 5.1491 5.1492 8.2171 8.2186 12.6295 12.6332 13.7785 13.7818 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 0.2528 0.2489 ( 3360 PWs) bands (ev): -47.5299 -47.5299 -22.5500 -22.5499 -19.5827 -19.5799 -19.4153 -19.4142 -19.3889 -19.3851 -17.7907 -17.7907 -7.6796 -7.6795 -4.6086 -4.6071 -4.6016 -4.5955 -4.1154 -4.1067 -0.2028 -0.2022 0.9396 0.9405 1.8554 1.8566 4.9029 4.9042 8.9987 9.0006 12.2322 12.2336 14.1225 14.1249 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 0.2528 0.4280 ( 3351 PWs) bands (ev): -47.5294 -47.5294 -22.5301 -22.5299 -19.5857 -19.5809 -19.4193 -19.4157 -19.3899 -19.3862 -17.8040 -17.8036 -7.6562 -7.6561 -4.8355 -4.8305 -4.5554 -4.5531 -4.0820 -4.0761 -0.3382 -0.3373 0.9589 0.9599 1.9751 1.9765 4.7765 4.7783 9.8326 9.8344 12.0827 12.0853 13.3581 13.3610 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 0.2528 0.6071 ( 3341 PWs) bands (ev): -47.5291 -47.5291 -22.5127 -22.5125 -19.5955 -19.5897 -19.4329 -19.4258 -19.3913 -19.3889 -17.8036 -17.8029 -7.6317 -7.6314 -4.9336 -4.9305 -4.5385 -4.5356 -4.0694 -4.0656 -0.4148 -0.4132 0.9069 0.9086 2.0716 2.0723 4.8025 4.8051 10.7282 10.7302 11.7637 11.7655 12.7435 12.7457 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 0.2528 0.7862 ( 3345 PWs) bands (ev): -47.5293 -47.5293 -22.5109 -22.5108 -19.6006 -19.5939 -19.4386 -19.4304 -19.3929 -19.3892 -17.8064 -17.8055 -7.6084 -7.6081 -4.9231 -4.9205 -4.5321 -4.5278 -4.0461 -4.0434 -0.3761 -0.3733 0.7834 0.7872 2.1084 2.1122 4.9425 4.9455 10.7839 10.7865 11.5302 11.5315 12.6695 12.6713 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 0.2528-0.4676 ( 3335 PWs) bands (ev): -47.5297 -47.5297 -22.5286 -22.5285 -19.5909 -19.5820 -19.4253 -19.4183 -19.3929 -19.3870 -17.8276 -17.8266 -7.5839 -7.5837 -4.9404 -4.9374 -4.4514 -4.4473 -3.9803 -3.9766 -0.2167 -0.2128 0.6259 0.6311 2.0573 2.0634 5.1141 5.1166 9.8951 9.8982 11.4715 11.4734 13.0763 13.0783 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 0.2528-0.2885 ( 3349 PWs) bands (ev): -47.5303 -47.5303 -22.5524 -22.5523 -19.5783 -19.5731 -19.4076 -19.4043 -19.3907 -19.3843 -17.8383 -17.8377 -7.5843 -7.5843 -4.9780 -4.9748 -4.2857 -4.2846 -3.9527 -3.9481 -0.0378 -0.0351 0.5483 0.5527 1.9303 1.9371 5.2357 5.2371 9.0473 9.0503 11.5517 11.5536 13.2832 13.2845 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 0.2528-0.1094 ( 3342 PWs) bands (ev): -47.5305 -47.5305 -22.5657 -22.5656 -19.5767 -19.5760 -19.4082 -19.4073 -19.3850 -19.3846 -17.8153 -17.8147 -7.6267 -7.6266 -4.9113 -4.9077 -4.1809 -4.1808 -4.0381 -4.0335 0.0208 0.0209 0.6390 0.6420 1.8076 1.8136 5.2457 5.2457 8.5364 8.5388 11.8773 11.8798 13.3870 13.3905 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 0.2528 0.0698 ( 3353 PWs) bands (ev): -47.5304 -47.5304 -22.5636 -22.5636 -19.5824 -19.5802 -19.4156 -19.4137 -19.3870 -19.3840 -17.7887 -17.7883 -7.6728 -7.6726 -4.7490 -4.7456 -4.3208 -4.3135 -4.1125 -4.1033 -0.0601 -0.0600 0.8191 0.8208 1.7773 1.7807 5.1102 5.1112 8.5159 8.5178 12.1997 12.2021 13.7255 13.7310 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 0.3792 0.3733 ( 3354 PWs) bands (ev): -47.5293 -47.5293 -22.5300 -22.5299 -19.5824 -19.5804 -19.4163 -19.4163 -19.3855 -19.3835 -17.8101 -17.8101 -7.7071 -7.7070 -4.8017 -4.7981 -4.5432 -4.5432 -4.1192 -4.1149 -0.3176 -0.3173 1.0602 1.0607 2.0043 2.0051 4.8080 4.8087 9.9072 9.9086 11.6694 11.6708 13.3749 13.3772 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 0.3792 0.5524 ( 3346 PWs) bands (ev): -47.5291 -47.5291 -22.5190 -22.5189 -19.5867 -19.5826 -19.4232 -19.4181 -19.3864 -19.3844 -17.8139 -17.8135 -7.6929 -7.6927 -4.8929 -4.8903 -4.5360 -4.5328 -4.0995 -4.0963 -0.3744 -0.3734 1.0509 1.0520 2.0602 2.0607 4.7829 4.7849 10.7021 10.7033 11.2539 11.2558 13.0323 13.0350 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 0.3792 0.7315 ( 3339 PWs) bands (ev): -47.5293 -47.5293 -22.5165 -22.5164 -19.5938 -19.5876 -19.4323 -19.4240 -19.3887 -19.3857 -17.8119 -17.8111 -7.6734 -7.6731 -4.8667 -4.8636 -4.5503 -4.5454 -4.0711 -4.0686 -0.3270 -0.3250 0.9283 0.9310 2.0833 2.0857 4.9146 4.9177 10.7512 10.7528 11.1887 11.1909 12.9187 12.9213 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 0.3792 0.9106 ( 3340 PWs) bands (ev): -47.5297 -47.5297 -22.5278 -22.5277 -19.5906 -19.5823 -19.4268 -19.4189 -19.3893 -19.3846 -17.8291 -17.8280 -7.6405 -7.6402 -4.8847 -4.8817 -4.4739 -4.4688 -4.0062 -4.0043 -0.1789 -0.1757 0.7280 0.7320 2.0667 2.0706 5.1270 5.1301 10.2320 10.2340 10.8118 10.8134 13.2418 13.2462 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 0.3792-0.3431 ( 3335 PWs) bands (ev): -47.5302 -47.5302 -22.5461 -22.5460 -19.5781 -19.5719 -19.4087 -19.4046 -19.3877 -19.3819 -17.8557 -17.8549 -7.6107 -7.6105 -4.9720 -4.9703 -4.3130 -4.3106 -3.9369 -3.9346 -0.0069 -0.0037 0.5626 0.5665 2.0048 2.0091 5.3049 5.3067 9.5481 9.5504 10.5882 10.5893 13.3884 13.3911 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 0.3792-0.1640 ( 3340 PWs) bands (ev): -47.5304 -47.5304 -22.5569 -22.5569 -19.5725 -19.5721 -19.4031 -19.4026 -19.3829 -19.3825 -17.8521 -17.8517 -7.6224 -7.6223 -4.9759 -4.9739 -4.2245 -4.2245 -3.9459 -3.9431 0.0620 0.0620 0.5654 0.5671 1.9298 1.9336 5.3463 5.3463 9.0234 9.0258 10.8533 10.8534 13.3663 13.3679 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 0.3792 0.0151 ( 3343 PWs) bands (ev): -47.5303 -47.5303 -22.5541 -22.5541 -19.5810 -19.5770 -19.4144 -19.4109 -19.3855 -19.3820 -17.8204 -17.8197 -7.6708 -7.6706 -4.8571 -4.8543 -4.3011 -4.2999 -4.0338 -4.0300 -0.0238 -0.0227 0.7398 0.7411 1.8991 1.9017 5.2173 5.2187 8.9111 8.9134 11.4344 11.4359 13.3381 13.3431 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 0.3792 0.1942 ( 3346 PWs) bands (ev): -47.5298 -47.5298 -22.5429 -22.5429 -19.5843 -19.5810 -19.4195 -19.4163 -19.3862 -19.3834 -17.8030 -17.8026 -7.7062 -7.7060 -4.7123 -4.7082 -4.5115 -4.5087 -4.1045 -4.0992 -0.1826 -0.1822 0.9470 0.9471 1.9348 1.9363 4.9885 4.9901 9.2417 9.2437 11.8191 11.8210 13.5938 13.5988 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 = 0.0000-0.5056-0.4977 ( 3346 PWs) bands (ev): -47.5291 -47.5291 -22.5216 -22.5216 -19.5816 -19.5816 -19.4171 -19.4171 -19.3830 -19.3830 -17.8181 -17.8181 -7.7177 -7.7177 -4.8801 -4.8801 -4.5173 -4.5173 -4.1211 -4.1211 -0.3644 -0.3644 1.1143 1.1143 2.0612 2.0612 4.7813 4.7813 10.7338 10.7338 11.0023 11.0023 13.0830 13.0830 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 = 0.0000-0.5056-0.3186 ( 3337 PWs) bands (ev): -47.5293 -47.5293 -22.5243 -22.5243 -19.5860 -19.5824 -19.4231 -19.4182 -19.3851 -19.3835 -17.8135 -17.8130 -7.7136 -7.7134 -4.8192 -4.8164 -4.5462 -4.5422 -4.1064 -4.1038 -0.3118 -0.3110 1.0465 1.0474 2.0468 2.0477 4.8666 4.8685 10.2186 10.2201 11.4032 11.4047 13.2805 13.2830 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 = 0.0000-0.5056-0.1395 ( 3336 PWs) bands (ev): -47.5297 -47.5297 -22.5337 -22.5337 -19.5879 -19.5817 -19.4244 -19.4180 -19.3865 -19.3831 -17.8189 -17.8181 -7.6899 -7.6896 -4.8057 -4.8020 -4.4914 -4.4867 -4.0489 -4.0465 -0.1684 -0.1667 0.8597 0.8615 2.0169 2.0183 5.0794 5.0821 9.7167 9.7187 11.2752 11.2770 13.2992 13.3060 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 = 0.0000-0.5056 0.0396 ( 3339 PWs) bands (ev): -47.5302 -47.5302 -22.5468 -22.5468 -19.5793 -19.5735 -19.4117 -19.4073 -19.3856 -19.3810 -17.8482 -17.8474 -7.6459 -7.6457 -4.9298 -4.9283 -4.3174 -4.3150 -3.9645 -3.9632 -0.0005 0.0018 0.6406 0.6428 1.9917 1.9926 5.2974 5.2992 9.4708 9.4725 10.5884 10.5897 13.4043 13.4086 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 = 0.0000-0.5056-1.2141 ( 3330 PWs) bands (ev): -47.5304 -47.5304 -22.5533 -22.5533 -19.5706 -19.5706 -19.4008 -19.4008 -19.3816 -19.3816 -17.8673 -17.8673 -7.6211 -7.6211 -4.9926 -4.9926 -4.2422 -4.2422 -3.9178 -3.9178 0.0785 0.0785 0.5408 0.5408 1.9821 1.9821 5.3892 5.3892 9.4595 9.4595 10.1997 10.1997 13.4399 13.4399 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 0.0250 0.0729 ( 3356 PWs) bands (ev): -47.5306 -47.5306 -22.5719 -22.5718 -19.5796 -19.5790 -19.4118 -19.4109 -19.3861 -19.3859 -17.7894 -17.7890 -7.6309 -7.6308 -4.8358 -4.8317 -4.1512 -4.1501 -4.1340 -4.1302 -0.0095 -0.0095 0.7069 0.7101 1.7175 1.7233 5.1770 5.1770 8.3022 8.3041 12.4456 12.4495 13.6091 13.6133 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 0.0250 0.2520 ( 3349 PWs) bands (ev): -47.5303 -47.5303 -22.5588 -22.5586 -19.5791 -19.5750 -19.4084 -19.4059 -19.3918 -19.3859 -17.8177 -17.8171 -7.5809 -7.5808 -4.9477 -4.9438 -4.2667 -4.2649 -3.9937 -3.9876 -0.0612 -0.0595 0.5867 0.5908 1.8505 1.8578 5.1649 5.1660 8.7651 8.7681 12.2527 12.2572 13.3387 13.3414 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 0.0250 0.4311 ( 3338 PWs) bands (ev): -47.5298 -47.5298 -22.5329 -22.5328 -19.5897 -19.5815 -19.4224 -19.4170 -19.3949 -19.3885 -17.8203 -17.8195 -7.5586 -7.5585 -4.9561 -4.9528 -4.4374 -4.4347 -3.9754 -3.9707 -0.2397 -0.2364 0.6034 0.6084 2.0143 2.0210 5.0704 5.0722 9.6018 9.6050 12.1142 12.1177 13.0338 13.0349 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 0.0250 0.6102 ( 3344 PWs) bands (ev): -47.5293 -47.5293 -22.5102 -22.5101 -19.6025 -19.5961 -19.4396 -19.4329 -19.3951 -19.3912 -17.8021 -17.8013 -7.5691 -7.5689 -4.9490 -4.9468 -4.5264 -4.5225 -4.0290 -4.0260 -0.4148 -0.4121 0.7150 0.7188 2.1079 2.1121 4.9441 4.9464 10.5403 10.5429 12.0218 12.0237 12.6060 12.6077 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 0.0250-0.6435 ( 3337 PWs) bands (ev): -47.5291 -47.5291 -22.5081 -22.5080 -19.6011 -19.5961 -19.4386 -19.4325 -19.3937 -19.3920 -17.7962 -17.7957 -7.5874 -7.5872 -4.9617 -4.9593 -4.5314 -4.5292 -4.0552 -4.0521 -0.4589 -0.4574 0.8131 0.8147 2.0900 2.0905 4.8289 4.8312 10.7563 10.7584 12.0861 12.0881 12.5376 12.5394 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 0.0250-0.4644 ( 3343 PWs) bands (ev): -47.5294 -47.5294 -22.5269 -22.5267 -19.5899 -19.5838 -19.4236 -19.4193 -19.3930 -19.3890 -17.8000 -17.7996 -7.6106 -7.6105 -4.8877 -4.8831 -4.5410 -4.5391 -4.0531 -4.0473 -0.3652 -0.3644 0.8588 0.8598 1.9808 1.9832 4.7898 4.7917 9.8857 9.8880 12.3935 12.3971 13.1975 13.1998 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 0.0250-0.2853 ( 3357 PWs) bands (ev): -47.5299 -47.5299 -22.5514 -22.5513 -19.5831 -19.5793 -19.4144 -19.4127 -19.3916 -19.3867 -17.7885 -17.7883 -7.6434 -7.6433 -4.7104 -4.7058 -4.5317 -4.5271 -4.0902 -4.0809 -0.2157 -0.2149 0.8774 0.8788 1.8295 1.8320 4.8792 4.8807 8.9684 8.9705 12.5013 12.5037 14.0936 14.0972 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 0.0250-0.1062 ( 3355 PWs) bands (ev): -47.5304 -47.5304 -22.5684 -22.5684 -19.5828 -19.5810 -19.4154 -19.4141 -19.3884 -19.3853 -17.7748 -17.7747 -7.6596 -7.6595 -4.6814 -4.6795 -4.3780 -4.3679 -4.1221 -4.1110 -0.0807 -0.0803 0.8401 0.8412 1.7107 1.7125 5.0559 5.0569 8.3753 8.3769 12.5142 12.5154 14.2525 14.2562 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 0.1514 0.1973 ( 3347 PWs) bands (ev): -47.5303 -47.5303 -22.5606 -22.5605 -19.5820 -19.5793 -19.4154 -19.4130 -19.3863 -19.3833 -17.7985 -17.7980 -7.6751 -7.6749 -4.7880 -4.7847 -4.3037 -4.2989 -4.0921 -4.0849 -0.0480 -0.0476 0.7972 0.7989 1.8176 1.8212 5.1449 5.1460 8.6242 8.6264 11.9832 11.9856 13.5227 13.5283 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 0.1514 0.3764 ( 3344 PWs) bands (ev): -47.5298 -47.5298 -22.5400 -22.5400 -19.5863 -19.5798 -19.4206 -19.4147 -19.3903 -19.3850 -17.8118 -17.8110 -7.6056 -7.6055 -4.9030 -4.8994 -4.4453 -4.4427 -4.0153 -4.0107 -0.2106 -0.2091 0.7209 0.7230 1.9690 1.9729 5.0223 5.0247 9.4225 9.4253 11.9890 11.9927 13.4309 13.4352 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 0.1514 0.5555 ( 3336 PWs) bands (ev): -47.5293 -47.5293 -22.5167 -22.5166 -19.5999 -19.5914 -19.4382 -19.4284 -19.3911 -19.3876 -17.8002 -17.7992 -7.5647 -7.5645 -4.9825 -4.9794 -4.5073 -4.5029 -4.0358 -4.0327 -0.3846 -0.3825 0.7114 0.7133 2.0903 2.0929 4.9143 4.9177 10.4118 10.4148 12.0655 12.0697 12.7619 12.7633 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 0.1514 0.7347 ( 3333 PWs) bands (ev): -47.5291 -47.5291 -22.5077 -22.5077 -19.6062 -19.5985 -19.4453 -19.4348 -19.3907 -19.3889 -17.7908 -17.7899 -7.5600 -7.5597 -5.0132 -5.0108 -4.5024 -4.4990 -4.0671 -4.0655 -0.4546 -0.4527 0.7380 0.7388 2.1260 2.1262 4.8608 4.8645 10.9980 11.0013 12.0761 12.0781 12.2999 12.3016 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 0.1514-0.5191 ( 3339 PWs) bands (ev): -47.5293 -47.5293 -22.5204 -22.5204 -19.5962 -19.5884 -19.4340 -19.4251 -19.3906 -19.3871 -17.8007 -17.7998 -7.5846 -7.5844 -4.9534 -4.9499 -4.5203 -4.5161 -4.0411 -4.0373 -0.3748 -0.3733 0.7658 0.7668 2.0630 2.0652 4.8824 4.8855 10.2302 10.2329 12.1277 12.1320 12.9705 12.9715 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 0.1514-0.3400 ( 3346 PWs) bands (ev): -47.5298 -47.5298 -22.5438 -22.5438 -19.5848 -19.5798 -19.4189 -19.4143 -19.3893 -19.3847 -17.8039 -17.8034 -7.6409 -7.6408 -4.8264 -4.8224 -4.4665 -4.4644 -4.0541 -4.0485 -0.2053 -0.2046 0.8149 0.8162 1.9288 1.9321 4.9803 4.9823 9.2503 9.2528 12.0938 12.0973 13.6267 13.6320 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 0.1514-0.1609 ( 3353 PWs) bands (ev): -47.5304 -47.5304 -22.5622 -22.5622 -19.5836 -19.5817 -19.4175 -19.4159 -19.3856 -19.3833 -17.7868 -17.7865 -7.7047 -7.7045 -4.6864 -4.6837 -4.3508 -4.3429 -4.1362 -4.1268 -0.0503 -0.0502 0.8779 0.8789 1.7860 1.7881 5.1202 5.1211 8.5161 8.5178 12.0563 12.0578 13.6839 13.6884 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 0.1514 0.0182 ( 3356 PWs) bands (ev): -47.5306 -47.5306 -22.5684 -22.5684 -19.5845 -19.5839 -19.4187 -19.4181 -19.3834 -19.3832 -17.7797 -17.7796 -7.7224 -7.7224 -4.6596 -4.6580 -4.2660 -4.2643 -4.1667 -4.1666 0.0133 0.0133 0.8794 0.8800 1.7330 1.7341 5.1999 5.1999 8.2755 8.2759 12.0244 12.0251 13.6194 13.6221 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 0.2778 0.3218 ( 3340 PWs) bands (ev): -47.5298 -47.5298 -22.5398 -22.5398 -19.5854 -19.5812 -19.4212 -19.4169 -19.3859 -19.3831 -17.8084 -17.8079 -7.7054 -7.7052 -4.7449 -4.7409 -4.5008 -4.4974 -4.0873 -4.0832 -0.1764 -0.1757 0.9268 0.9272 1.9639 1.9652 5.0214 5.0233 9.3762 9.3782 11.6574 11.6594 13.4352 13.4411 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 0.2778 0.5009 ( 3336 PWs) bands (ev): -47.5293 -47.5293 -22.5215 -22.5214 -19.5941 -19.5863 -19.4328 -19.4230 -19.3875 -19.3845 -17.8049 -17.8039 -7.6233 -7.6231 -4.9212 -4.9174 -4.5354 -4.5303 -4.0558 -4.0524 -0.3475 -0.3460 0.8374 0.8381 2.0733 2.0741 4.8903 4.8938 10.3331 10.3355 11.7238 11.7271 13.1872 13.1892 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 0.2778 0.6800 ( 3337 PWs) bands (ev): -47.5291 -47.5291 -22.5102 -22.5101 -19.6048 -19.5955 -19.4448 -19.4321 -19.3882 -19.3859 -17.7928 -17.7917 -7.5752 -7.5749 -5.0169 -5.0141 -4.4974 -4.4932 -4.0786 -4.0764 -0.4245 -0.4223 0.7597 0.7606 2.1285 2.1288 4.8555 4.8599 11.1635 11.1673 11.7197 11.7229 12.4360 12.4364 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 0.2778 0.8591 ( 3342 PWs) bands (ev): -47.5293 -47.5293 -22.5164 -22.5164 -19.6008 -19.5912 -19.4404 -19.4283 -19.3886 -19.3852 -17.8018 -17.8006 -7.5729 -7.5726 -4.9963 -4.9931 -4.4972 -4.4921 -4.0456 -4.0432 -0.3599 -0.3573 0.7113 0.7130 2.1093 2.1105 4.9294 4.9336 10.6804 10.6834 11.6476 11.6512 12.7883 12.7892 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 0.2778-0.3947 ( 3330 PWs) bands (ev): -47.5298 -47.5298 -22.5354 -22.5354 -19.5874 -19.5801 -19.4237 -19.4159 -19.3878 -19.3831 -17.8207 -17.8197 -7.6229 -7.6227 -4.9086 -4.9054 -4.4555 -4.4513 -4.0074 -4.0045 -0.1891 -0.1870 0.7259 0.7276 2.0209 2.0226 5.0761 5.0791 9.7208 9.7233 11.4064 11.4087 13.4896 13.4950 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 0.2778-0.2156 ( 3343 PWs) bands (ev): -47.5303 -47.5303 -22.5523 -22.5523 -19.5834 -19.5792 -19.4176 -19.4141 -19.3844 -19.3818 -17.8157 -17.8150 -7.7121 -7.7119 -4.7910 -4.7885 -4.3171 -4.3157 -4.0699 -4.0662 -0.0125 -0.0116 0.8197 0.8204 1.9003 1.9016 5.2237 5.2250 8.8994 8.9014 11.3672 11.3684 13.2039 13.2093 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 0.2778-0.0365 ( 3351 PWs) bands (ev): -47.5305 -47.5305 -22.5583 -22.5583 -19.5876 -19.5854 -19.4223 -19.4204 -19.3822 -19.3817 -17.7957 -17.7954 -7.7821 -7.7821 -4.6458 -4.6439 -4.2256 -4.2235 -4.2089 -4.2088 0.0615 0.0615 0.9382 0.9382 1.8212 1.8217 5.2819 5.2819 8.4991 8.4998 11.5092 11.5098 12.9386 12.9417 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 0.2778 0.1427 ( 3347 PWs) bands (ev): -47.5303 -47.5303 -22.5535 -22.5535 -19.5866 -19.5854 -19.4218 -19.4208 -19.3834 -19.3823 -17.7951 -17.7950 -7.7774 -7.7773 -4.6016 -4.6005 -4.3798 -4.3733 -4.1719 -4.1647 -0.0090 -0.0087 0.9820 0.9821 1.8517 1.8526 5.1903 5.1909 8.6837 8.6850 11.6124 11.6129 13.0593 13.0613 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 0.4042 0.4462 ( 3337 PWs) bands (ev): -47.5293 -47.5293 -22.5218 -22.5217 -19.5884 -19.5838 -19.4262 -19.4198 -19.3861 -19.3840 -17.8135 -17.8129 -7.7047 -7.7045 -4.8319 -4.8288 -4.5511 -4.5464 -4.0941 -4.0915 -0.3136 -0.3124 1.0158 1.0173 2.0597 2.0610 4.8847 4.8871 10.3764 10.3779 11.3336 11.3354 13.1765 13.1791 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 0.4042 0.6253 ( 3347 PWs) bands (ev): -47.5291 -47.5291 -22.5141 -22.5141 -19.5975 -19.5895 -19.4373 -19.4263 -19.3870 -19.3848 -17.8011 -17.8001 -7.6242 -7.6239 -4.9580 -4.9551 -4.5358 -4.5310 -4.0761 -4.0729 -0.4063 -0.4047 0.8754 0.8765 2.1070 2.1075 4.8322 4.8361 11.0929 11.0952 11.2885 11.2912 12.9164 12.9205 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 0.4042 0.8044 ( 3337 PWs) bands (ev): -47.5293 -47.5293 -22.5172 -22.5172 -19.5998 -19.5903 -19.4395 -19.4274 -19.3879 -19.3847 -17.8025 -17.8013 -7.5826 -7.5823 -4.9862 -4.9829 -4.5030 -4.4978 -4.0475 -4.0451 -0.3541 -0.3516 0.7321 0.7335 2.1065 2.1072 4.9256 4.9298 10.6690 10.6717 11.5957 11.5993 12.8562 12.8568 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 0.4042 0.9835 ( 3334 PWs) bands (ev): -47.5297 -47.5297 -22.5312 -22.5312 -19.5891 -19.5804 -19.4258 -19.4166 -19.3881 -19.3831 -17.8289 -17.8278 -7.5993 -7.5990 -4.9544 -4.9515 -4.4481 -4.4431 -3.9846 -3.9829 -0.1850 -0.1819 0.6552 0.6580 2.0626 2.0642 5.1164 5.1199 10.1616 10.1637 10.8846 10.8866 13.4860 13.4895 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 0.4042-0.2702 ( 3339 PWs) bands (ev): -47.5302 -47.5302 -22.5445 -22.5444 -19.5819 -19.5752 -19.4150 -19.4102 -19.3854 -19.3815 -17.8446 -17.8438 -7.6802 -7.6800 -4.8777 -4.8763 -4.3289 -4.3265 -3.9910 -3.9900 0.0093 0.0114 0.7001 0.7029 1.9937 1.9960 5.3046 5.3063 9.4739 9.4755 10.5693 10.5707 13.2543 13.2594 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 0.4042-0.0911 ( 3340 PWs) bands (ev): -47.5304 -47.5304 -22.5475 -22.5474 -19.5875 -19.5809 -19.4219 -19.4164 -19.3832 -19.3816 -17.8281 -17.8274 -7.7812 -7.7810 -4.7381 -4.7370 -4.2545 -4.2544 -4.0966 -4.0957 0.1054 0.1054 0.8626 0.8650 1.9313 1.9338 5.3781 5.3781 8.9813 8.9824 10.7571 10.7578 12.7618 12.7664 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 0.4042 0.0880 ( 3334 PWs) bands (ev): -47.5302 -47.5302 -22.5417 -22.5416 -19.5910 -19.5881 -19.4264 -19.4240 -19.3840 -19.3831 -17.8098 -17.8094 -7.8287 -7.8285 -4.5841 -4.5828 -4.3806 -4.3784 -4.1729 -4.1698 0.0378 0.0386 1.0429 1.0444 1.9195 1.9210 5.2749 5.2755 9.0046 9.0057 11.1681 11.1685 12.4926 12.4952 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 0.4042 0.2671 ( 3351 PWs) bands (ev): -47.5297 -47.5297 -22.5324 -22.5323 -19.5869 -19.5856 -19.4233 -19.4221 -19.3853 -19.3845 -17.8122 -17.8120 -7.7916 -7.7913 -4.6189 -4.6158 -4.5279 -4.5252 -4.1549 -4.1527 -0.1330 -0.1321 1.0948 1.0957 1.9801 1.9813 5.0633 5.0639 9.5377 9.5391 11.3582 11.3588 12.8479 12.8506 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 = 0.1667-0.4806-0.4248 ( 3347 PWs) bands (ev): -47.5291 -47.5291 -22.5172 -22.5170 -19.5894 -19.5844 -19.4263 -19.4200 -19.3881 -19.3857 -17.8109 -17.8104 -7.6751 -7.6749 -4.9038 -4.9008 -4.5408 -4.5374 -4.0882 -4.0844 -0.3837 -0.3824 1.0074 1.0088 2.0617 2.0623 4.7865 4.7889 10.7038 10.7053 11.4092 11.4112 12.9640 12.9670 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 = 0.1667-0.4806-0.2457 ( 3336 PWs) bands (ev): -47.5293 -47.5293 -22.5223 -22.5223 -19.5939 -19.5864 -19.4318 -19.4229 -19.3892 -19.3858 -17.8026 -17.8017 -7.6079 -7.6077 -4.9283 -4.9246 -4.5310 -4.5265 -4.0503 -4.0464 -0.3601 -0.3588 0.8161 0.8166 2.0566 2.0582 4.8726 4.8758 10.1977 10.2003 11.9799 11.9836 13.1461 13.1471 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 = 0.1667-0.4806-0.0666 ( 3340 PWs) bands (ev): -47.5298 -47.5298 -22.5336 -22.5335 -19.5885 -19.5803 -19.4239 -19.4160 -19.3902 -19.3847 -17.8239 -17.8228 -7.5828 -7.5826 -4.9589 -4.9559 -4.4401 -4.4360 -3.9832 -3.9799 -0.2048 -0.2019 0.6394 0.6426 2.0341 2.0381 5.0886 5.0915 9.7862 9.7891 11.4783 11.4807 13.3301 13.3323 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 = 0.1667-0.4806 0.1125 ( 3336 PWs) bands (ev): -47.5302 -47.5302 -22.5434 -22.5433 -19.5801 -19.5725 -19.4105 -19.4062 -19.3884 -19.3829 -17.8565 -17.8557 -7.6255 -7.6253 -4.9442 -4.9423 -4.3218 -4.3193 -3.9474 -3.9448 -0.0016 0.0020 0.5763 0.5812 2.0166 2.0224 5.3166 5.3183 9.5992 9.6015 10.5680 10.5690 13.2452 13.2486 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 = 0.1667-0.4806-1.1412 ( 3332 PWs) bands (ev): -47.5303 -47.5303 -22.5424 -22.5422 -19.5840 -19.5741 -19.4165 -19.4088 -19.3856 -19.3828 -17.8581 -17.8572 -7.7235 -7.7232 -4.8317 -4.8308 -4.2726 -4.2725 -4.0061 -4.0045 0.1207 0.1207 0.6867 0.6912 2.0103 2.0169 5.4301 5.4301 9.5697 9.5699 10.1379 10.1397 12.9311 12.9360 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 = 0.1667-0.4806-0.9621 ( 3324 PWs) bands (ev): -47.5301 -47.5301 -22.5320 -22.5319 -19.5928 -19.5847 -19.4276 -19.4211 -19.3875 -19.3849 -17.8338 -17.8331 -7.8075 -7.8072 -4.6679 -4.6662 -4.3802 -4.3776 -4.0989 -4.0979 0.0613 0.0633 0.9360 0.9408 2.0022 2.0080 5.3484 5.3496 9.5806 9.5816 10.5263 10.5278 12.5518 12.5564 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 = 0.1667-0.4806-0.7830 ( 3332 PWs) bands (ev): -47.5297 -47.5297 -22.5221 -22.5219 -19.5915 -19.5885 -19.4276 -19.4253 -19.3895 -19.3866 -17.8211 -17.8208 -7.8184 -7.8180 -4.6319 -4.6294 -4.5081 -4.5049 -4.1499 -4.1488 -0.0999 -0.0982 1.1263 1.1288 2.0047 2.0073 5.1168 5.1179 9.9542 9.9550 11.0789 11.0803 12.4550 12.4586 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 = 0.1667-0.4806-0.6039 ( 3334 PWs) bands (ev): -47.5292 -47.5292 -22.5174 -22.5173 -19.5868 -19.5840 -19.4220 -19.4205 -19.3889 -19.3861 -17.8211 -17.8210 -7.7587 -7.7583 -4.8151 -4.8136 -4.5007 -4.4996 -4.1292 -4.1271 -0.2735 -0.2720 1.1343 1.1359 2.0371 2.0382 4.8843 4.8852 10.6044 10.6050 11.1202 11.1217 12.9280 12.9301 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 = 0.1667-0.3542-0.3004 ( 3350 PWs) bands (ev): -47.5294 -47.5294 -22.5288 -22.5286 -19.5877 -19.5821 -19.4213 -19.4172 -19.3915 -19.3876 -17.8019 -17.8015 -7.6336 -7.6335 -4.8606 -4.8557 -4.5496 -4.5474 -4.0670 -4.0610 -0.3502 -0.3493 0.9097 0.9107 1.9749 1.9767 4.7794 4.7813 9.8509 9.8529 12.2405 12.2436 13.2947 13.2972 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 = 0.1667-0.3542-0.1213 ( 3340 PWs) bands (ev): -47.5298 -47.5298 -22.5412 -22.5411 -19.5864 -19.5799 -19.4190 -19.4143 -19.3928 -19.3868 -17.8085 -17.8078 -7.5837 -7.5836 -4.9153 -4.9114 -4.4365 -4.4347 -4.0096 -4.0042 -0.2264 -0.2249 0.6898 0.6926 1.9460 1.9512 4.9992 5.0011 9.3353 9.3383 12.3288 12.3340 13.3584 13.3627 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 = 0.1667-0.3542 0.0578 ( 3346 PWs) bands (ev): -47.5303 -47.5303 -22.5497 -22.5495 -19.5791 -19.5726 -19.4069 -19.4042 -19.3921 -19.3854 -17.8442 -17.8436 -7.5770 -7.5769 -4.9827 -4.9794 -4.2917 -4.2904 -3.9411 -3.9363 -0.0366 -0.0330 0.5158 0.5214 1.9519 1.9598 5.2532 5.2544 9.1172 9.1204 11.5532 11.5552 13.1391 13.1410 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 = 0.1667-0.3542 0.2369 ( 3350 PWs) bands (ev): -47.5304 -47.5304 -22.5460 -22.5457 -19.5797 -19.5697 -19.4088 -19.4014 -19.3880 -19.3851 -17.8678 -17.8673 -7.6372 -7.6370 -4.9275 -4.9247 -4.2558 -4.2558 -3.9470 -3.9427 0.0998 0.0998 0.5070 0.5122 2.0027 2.0120 5.4041 5.4041 9.2679 9.2705 10.8164 10.8174 12.8294 12.8327 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 = 0.1667-0.3542-1.0168 ( 3333 PWs) bands (ev): -47.5301 -47.5301 -22.5302 -22.5300 -19.5904 -19.5788 -19.4235 -19.4145 -19.3911 -19.3873 -17.8531 -17.8522 -7.7270 -7.7266 -4.7729 -4.7705 -4.3670 -4.3643 -4.0287 -4.0251 0.0408 0.0447 0.7255 0.7327 2.0549 2.0640 5.3686 5.3698 9.8052 9.8070 10.5175 10.5188 12.6222 12.6260 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 = 0.1667-0.3542-0.8377 ( 3333 PWs) bands (ev): -47.5296 -47.5296 -22.5148 -22.5147 -19.5959 -19.5894 -19.4311 -19.4261 -19.3947 -19.3896 -17.8298 -17.8291 -7.7769 -7.7765 -4.6745 -4.6713 -4.5234 -4.5188 -4.1014 -4.0984 -0.1147 -0.1116 0.9935 0.9994 2.0537 2.0603 5.1557 5.1574 10.5640 10.5651 10.6930 10.6938 12.5384 12.5441 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 = 0.1667-0.3542-0.6586 ( 3338 PWs) bands (ev): -47.5292 -47.5292 -22.5110 -22.5108 -19.5906 -19.5865 -19.4249 -19.4226 -19.3945 -19.3898 -17.8232 -17.8230 -7.7588 -7.7583 -4.8243 -4.8215 -4.4924 -4.4914 -4.1186 -4.1148 -0.2595 -0.2573 1.1217 1.1244 2.0261 2.0282 4.8883 4.8898 10.9659 10.9668 11.1138 11.1153 12.5840 12.5871 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 = 0.1667-0.3542-0.4795 ( 3343 PWs) bands (ev): -47.5291 -47.5291 -22.5176 -22.5174 -19.5864 -19.5816 -19.4184 -19.4171 -19.3917 -19.3878 -17.8165 -17.8164 -7.6988 -7.6985 -4.8931 -4.8890 -4.5166 -4.5160 -4.0958 -4.0905 -0.3522 -0.3506 1.0722 1.0740 2.0059 2.0061 4.7306 4.7321 10.5157 10.5160 11.6789 11.6805 12.8198 12.8225 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 = 0.1667-0.2278-0.1760 ( 3357 PWs) bands (ev): -47.5299 -47.5299 -22.5496 -22.5494 -19.5843 -19.5793 -19.4145 -19.4126 -19.3942 -19.3883 -17.7917 -17.7914 -7.6027 -7.6026 -4.8158 -4.8111 -4.4709 -4.4673 -4.0552 -4.0467 -0.2289 -0.2286 0.7850 0.7873 1.8411 1.8457 4.8932 4.8947 9.0296 9.0322 12.7404 12.7451 13.9071 13.9123 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 = 0.1667-0.2278 0.0032 ( 3346 PWs) bands (ev): -47.5304 -47.5304 -22.5596 -22.5595 -19.5794 -19.5750 -19.4075 -19.4053 -19.3935 -19.3871 -17.8152 -17.8147 -7.5653 -7.5652 -4.9557 -4.9514 -4.2609 -4.2587 -3.9917 -3.9850 -0.0699 -0.0681 0.5629 0.5675 1.8353 1.8435 5.1501 5.1510 8.7247 8.7278 12.5808 12.5876 13.2840 13.2865 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 = 0.1667-0.2278 0.1823 ( 3353 PWs) bands (ev): -47.5305 -47.5305 -22.5561 -22.5559 -19.5766 -19.5699 -19.4034 -19.3983 -19.3894 -19.3878 -17.8514 -17.8514 -7.5685 -7.5684 -4.9976 -4.9935 -4.2131 -4.2130 -3.9309 -3.9250 0.0537 0.0537 0.4308 0.4359 1.9113 1.9214 5.3177 5.3178 8.8447 8.8479 11.8981 11.9010 12.8028 12.8053 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 = 0.1667-0.2278 0.3614 ( 3345 PWs) bands (ev): -47.5302 -47.5302 -22.5374 -22.5371 -19.5855 -19.5741 -19.4149 -19.4076 -19.3935 -19.3887 -17.8563 -17.8555 -7.6257 -7.6254 -4.8952 -4.8918 -4.3311 -4.3293 -3.9643 -3.9589 -0.0112 -0.0058 0.5416 0.5498 2.0282 2.0385 5.3238 5.3243 9.3722 9.3751 11.4931 11.4950 12.4453 12.4485 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 = 0.1667-0.2278-0.8924 ( 3327 PWs) bands (ev): -47.5297 -47.5297 -22.5150 -22.5148 -19.5969 -19.5880 -19.4311 -19.4245 -19.3977 -19.3913 -17.8330 -17.8322 -7.6884 -7.6880 -4.7649 -4.7628 -4.5088 -4.5045 -4.0449 -4.0402 -0.1803 -0.1757 0.7928 0.8004 2.0905 2.0990 5.1657 5.1667 10.1892 10.1915 11.4617 11.4634 12.3043 12.3077 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 = 0.1667-0.2278-0.7133 ( 3338 PWs) bands (ev): -47.5292 -47.5292 -22.5062 -22.5060 -19.5959 -19.5921 -19.4309 -19.4281 -19.3982 -19.3927 -17.8184 -17.8180 -7.7074 -7.7070 -4.8369 -4.8344 -4.5190 -4.5170 -4.0880 -4.0836 -0.3086 -0.3057 0.9910 0.9958 2.0579 2.0624 4.9131 4.9146 10.8700 10.8719 11.6580 11.6600 12.2869 12.2895 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 = 0.1667-0.2278-0.5342 ( 3344 PWs) bands (ev): -47.5291 -47.5291 -22.5151 -22.5149 -19.5888 -19.5831 -19.4199 -19.4183 -19.3953 -19.3909 -17.8145 -17.8144 -7.6837 -7.6834 -4.9002 -4.8955 -4.5179 -4.5174 -4.0816 -4.0755 -0.3544 -0.3524 1.0379 1.0402 1.9865 1.9869 4.7141 4.7159 10.4967 10.4975 12.0568 12.0583 12.5928 12.5963 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 = 0.1667-0.2278-0.3551 ( 3351 PWs) bands (ev): -47.5294 -47.5294 -22.5327 -22.5325 -19.5849 -19.5794 -19.4143 -19.4136 -19.3936 -19.3889 -17.8008 -17.8008 -7.6449 -7.6448 -4.8140 -4.8074 -4.5695 -4.5692 -4.0749 -4.0668 -0.3311 -0.3296 0.9590 0.9608 1.9074 1.9085 4.7037 4.7055 9.6843 9.6856 12.4423 12.4447 13.2975 13.3010 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 = 0.1667-0.1014-0.0515 ( 3356 PWs) bands (ev): -47.5304 -47.5304 -22.5673 -22.5672 -19.5810 -19.5783 -19.4116 -19.4098 -19.3914 -19.3869 -17.7866 -17.7862 -7.6007 -7.6006 -4.8376 -4.8332 -4.2855 -4.2773 -4.0748 -4.0645 -0.0869 -0.0868 0.7033 0.7066 1.7320 1.7381 5.0683 5.0694 8.4622 8.4646 12.8490 12.8552 13.7815 13.7852 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 = 0.1667-0.1014 0.1276 ( 3359 PWs) bands (ev): -47.5306 -47.5306 -22.5668 -22.5667 -19.5762 -19.5738 -19.4044 -19.4028 -19.3887 -19.3884 -17.8190 -17.8186 -7.5640 -7.5639 -4.9759 -4.9714 -4.1686 -4.1685 -3.9961 -3.9900 0.0078 0.0079 0.5139 0.5186 1.7933 1.8023 5.2246 5.2246 8.5145 8.5175 12.5743 12.5812 13.1898 13.1905 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 = 0.1667-0.1014 0.3067 ( 3348 PWs) bands (ev): -47.5303 -47.5303 -22.5492 -22.5490 -19.5808 -19.5729 -19.4065 -19.4046 -19.3948 -19.3882 -17.8416 -17.8410 -7.5608 -7.5606 -4.9803 -4.9763 -4.2870 -4.2865 -3.9409 -3.9350 -0.0506 -0.0462 0.4816 0.4885 1.9397 1.9494 5.2390 5.2395 9.0278 9.0312 12.2030 12.2070 12.7482 12.7503 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 = 0.1667-0.1014 0.4858 ( 3334 PWs) bands (ev): -47.5297 -47.5297 -22.5226 -22.5224 -19.5942 -19.5848 -19.4272 -19.4211 -19.3976 -19.3910 -17.8290 -17.8282 -7.5968 -7.5966 -4.8849 -4.8821 -4.4726 -4.4693 -3.9887 -3.9837 -0.2386 -0.2338 0.6387 0.6461 2.0714 2.0798 5.1332 5.1337 9.8559 9.8588 12.0599 12.0622 12.4443 12.4478 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 = 0.1667-0.1014-0.7680 ( 3339 PWs) bands (ev): -47.5292 -47.5292 -22.5059 -22.5057 -19.6004 -19.5968 -19.4363 -19.4333 -19.3980 -19.3932 -17.8096 -17.8091 -7.6303 -7.6300 -4.8750 -4.8742 -4.5424 -4.5393 -4.0513 -4.0473 -0.3861 -0.3829 0.8287 0.8338 2.0992 2.1043 4.9445 4.9455 10.6886 10.6901 11.9926 11.9958 12.3242 12.3266 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 = 0.1667-0.1014-0.5888 ( 3344 PWs) bands (ev): -47.5291 -47.5291 -22.5112 -22.5110 -19.5942 -19.5893 -19.4281 -19.4255 -19.3959 -19.3929 -17.8060 -17.8059 -7.6386 -7.6383 -4.9203 -4.9165 -4.5302 -4.5296 -4.0647 -4.0596 -0.4091 -0.4072 0.9331 0.9354 2.0280 2.0287 4.7613 4.7629 10.5853 10.5868 12.2327 12.2333 12.4918 12.4943 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 = 0.1667-0.1014-0.4097 ( 3355 PWs) bands (ev): -47.5294 -47.5294 -22.5319 -22.5317 -19.5858 -19.5801 -19.4153 -19.4143 -19.3943 -19.3896 -17.8000 -17.8000 -7.6355 -7.6354 -4.8272 -4.8209 -4.5646 -4.5642 -4.0683 -4.0604 -0.3373 -0.3358 0.9375 0.9393 1.9098 1.9112 4.7081 4.7099 9.6996 9.7011 12.5119 12.5145 13.2722 13.2757 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 = 0.1667-0.1014-0.2306 ( 3351 PWs) bands (ev): -47.5299 -47.5299 -22.5537 -22.5536 -19.5831 -19.5790 -19.4129 -19.4115 -19.3935 -19.3881 -17.7834 -17.7834 -7.6278 -7.6278 -4.6724 -4.6680 -4.5733 -4.5669 -4.0855 -4.0750 -0.2220 -0.2209 0.8685 0.8700 1.7880 1.7898 4.8410 4.8427 8.8977 8.8997 12.7178 12.7195 14.2313 14.2332 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 0.0500 0.1458 ( 3334 PWs) bands (ev): -47.5305 -47.5305 -22.5595 -22.5594 -19.5737 -19.5732 -19.4046 -19.4039 -19.3836 -19.3832 -17.8412 -17.8407 -7.6235 -7.6233 -4.9608 -4.9581 -4.2118 -4.2118 -3.9687 -3.9651 0.0501 0.0502 0.5848 0.5870 1.8940 1.8988 5.3165 5.3165 8.8458 8.8482 11.1880 11.1886 13.3445 13.3466 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 0.0500 0.3249 ( 3339 PWs) bands (ev): -47.5302 -47.5302 -22.5476 -22.5475 -19.5780 -19.5720 -19.4080 -19.4041 -19.3887 -19.3826 -17.8524 -17.8517 -7.5999 -7.5998 -4.9792 -4.9770 -4.3059 -4.3037 -3.9366 -3.9336 -0.0154 -0.0122 0.5490 0.5533 1.9885 1.9938 5.2892 5.2910 9.3805 9.3832 10.8725 10.8736 13.3435 13.3456 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 0.0500 0.5040 ( 3341 PWs) bands (ev): -47.5297 -47.5297 -22.5272 -22.5271 -19.5910 -19.5823 -19.4268 -19.4189 -19.3905 -19.3854 -17.8300 -17.8289 -7.6208 -7.6206 -4.9065 -4.9036 -4.4664 -4.4615 -3.9960 -3.9936 -0.1896 -0.1860 0.6872 0.6917 2.0712 2.0759 5.1298 5.1328 10.1909 10.1934 10.9275 10.9291 13.1878 13.1911 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 0.0500 0.6831 ( 3338 PWs) bands (ev): -47.5293 -47.5293 -22.5141 -22.5140 -19.5964 -19.5898 -19.4349 -19.4263 -19.3901 -19.3868 -17.8104 -17.8095 -7.6528 -7.6525 -4.8866 -4.8836 -4.5446 -4.5400 -4.0621 -4.0597 -0.3398 -0.3375 0.8783 0.8814 2.0938 2.0967 4.9263 4.9295 10.9105 10.9128 11.1537 11.1553 12.8124 12.8148 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 0.0500-0.5706 ( 3347 PWs) bands (ev): -47.5291 -47.5291 -22.5172 -22.5170 -19.5894 -19.5844 -19.4263 -19.4200 -19.3881 -19.3857 -17.8109 -17.8104 -7.6751 -7.6749 -4.9038 -4.9008 -4.5408 -4.5374 -4.0882 -4.0844 -0.3837 -0.3824 1.0074 1.0088 2.0617 2.0623 4.7865 4.7889 10.7038 10.7053 11.4092 11.4112 12.9640 12.9670 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 0.0500-0.3915 ( 3358 PWs) bands (ev): -47.5294 -47.5294 -22.5307 -22.5306 -19.5830 -19.5801 -19.4168 -19.4153 -19.3867 -19.3841 -17.8082 -17.8081 -7.6942 -7.6942 -4.8051 -4.8009 -4.5505 -4.5493 -4.1104 -4.1053 -0.3224 -0.3218 1.0372 1.0380 1.9912 1.9921 4.7920 4.7931 9.8581 9.8595 11.7916 11.7933 13.3868 13.3895 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 0.0500-0.2124 ( 3354 PWs) bands (ev): -47.5298 -47.5298 -22.5458 -22.5457 -19.5834 -19.5807 -19.4178 -19.4157 -19.3868 -19.3839 -17.7981 -17.7978 -7.7020 -7.7018 -4.6782 -4.6739 -4.5313 -4.5286 -4.1161 -4.1095 -0.1893 -0.1891 0.9562 0.9567 1.9058 1.9074 4.9562 4.9574 9.1336 9.1355 11.9636 11.9652 13.8044 13.8085 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 0.0500-0.0333 ( 3342 PWs) bands (ev): -47.5303 -47.5303 -22.5573 -22.5573 -19.5816 -19.5782 -19.4150 -19.4120 -19.3858 -19.3826 -17.8093 -17.8087 -7.6744 -7.6742 -4.8245 -4.8214 -4.2985 -4.2961 -4.0639 -4.0586 -0.0356 -0.0349 0.7703 0.7718 1.8589 1.8622 5.1814 5.1827 8.7565 8.7587 11.7236 11.7256 13.3950 13.4004 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 0.1764 0.2702 ( 3346 PWs) bands (ev): -47.5302 -47.5302 -22.5486 -22.5486 -19.5799 -19.5746 -19.4127 -19.4085 -19.3854 -19.3812 -17.8406 -17.8398 -7.6561 -7.6559 -4.9094 -4.9075 -4.3132 -4.3112 -3.9830 -3.9809 -0.0055 -0.0036 0.6735 0.6752 1.9677 1.9685 5.2772 5.2790 9.2761 9.2781 10.8461 10.8473 13.3654 13.3699 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 0.1764 0.4493 ( 3333 PWs) bands (ev): -47.5297 -47.5297 -22.5320 -22.5320 -19.5887 -19.5801 -19.4254 -19.4163 -19.3881 -19.3830 -17.8281 -17.8270 -7.5942 -7.5940 -4.9614 -4.9585 -4.4445 -4.4396 -3.9831 -3.9811 -0.1869 -0.1838 0.6488 0.6514 2.0579 2.0591 5.1111 5.1145 10.0796 10.0819 10.9863 10.9884 13.5124 13.5158 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 0.1764 0.6284 ( 3345 PWs) bands (ev): -47.5293 -47.5293 -22.5163 -22.5163 -19.6001 -19.5907 -19.4399 -19.4278 -19.3881 -19.3848 -17.8034 -17.8022 -7.5880 -7.5877 -4.9800 -4.9767 -4.5060 -4.5008 -4.0486 -4.0465 -0.3526 -0.3500 0.7396 0.7414 2.1108 2.1119 4.9312 4.9355 10.7929 10.7956 11.4381 11.4411 12.8370 12.8372 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 0.1764 0.8076 ( 3347 PWs) bands (ev): -47.5291 -47.5291 -22.5141 -22.5141 -19.5975 -19.5895 -19.4373 -19.4263 -19.3870 -19.3848 -17.8011 -17.8001 -7.6242 -7.6239 -4.9580 -4.9551 -4.5358 -4.5310 -4.0761 -4.0729 -0.4063 -0.4047 0.8754 0.8765 2.1070 2.1075 4.8322 4.8361 11.0929 11.0952 11.2885 11.2912 12.9164 12.9205 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 0.1764-0.4462 ( 3341 PWs) bands (ev): -47.5293 -47.5293 -22.5248 -22.5248 -19.5875 -19.5827 -19.4250 -19.4186 -19.3857 -19.3835 -17.8106 -17.8100 -7.6893 -7.6891 -4.8376 -4.8340 -4.5544 -4.5495 -4.0905 -4.0872 -0.3234 -0.3226 0.9935 0.9942 2.0483 2.0491 4.8641 4.8665 10.1848 10.1865 11.5262 11.5282 13.3473 13.3510 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 0.1764-0.2671 ( 3351 PWs) bands (ev): -47.5298 -47.5298 -22.5387 -22.5387 -19.5847 -19.5835 -19.4207 -19.4195 -19.3846 -19.3836 -17.8060 -17.8059 -7.7608 -7.7605 -4.6201 -4.6157 -4.5455 -4.5426 -4.1464 -4.1422 -0.1573 -0.1568 1.0489 1.0492 1.9548 1.9559 5.0200 5.0206 9.3323 9.3339 11.5740 11.5745 13.2253 13.2278 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 0.1764-0.0880 ( 3347 PWs) bands (ev): -47.5303 -47.5303 -22.5497 -22.5497 -19.5877 -19.5854 -19.4230 -19.4211 -19.3833 -19.3823 -17.8020 -17.8017 -7.7894 -7.7892 -4.6209 -4.6193 -4.3665 -4.3624 -4.1630 -4.1576 0.0058 0.0063 0.9867 0.9873 1.8811 1.8819 5.2216 5.2223 8.7990 8.8003 11.4355 11.4362 12.8714 12.8744 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 0.1764 0.0911 ( 3352 PWs) bands (ev): -47.5304 -47.5304 -22.5546 -22.5546 -19.5841 -19.5793 -19.4182 -19.4142 -19.3826 -19.3812 -17.8212 -17.8205 -7.7437 -7.7435 -4.7811 -4.7791 -4.2294 -4.2293 -4.0900 -4.0879 0.0761 0.0762 0.8183 0.8189 1.8894 1.8895 5.3312 5.3312 8.7773 8.7788 11.0713 11.0713 12.9971 13.0020 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 0.3028 0.3947 ( 3339 PWs) bands (ev): -47.5297 -47.5297 -22.5291 -22.5290 -19.5899 -19.5822 -19.4264 -19.4188 -19.3881 -19.3839 -17.8268 -17.8258 -7.6593 -7.6590 -4.8604 -4.8571 -4.4809 -4.4758 -4.0180 -4.0164 -0.1717 -0.1690 0.7724 0.7757 2.0555 2.0585 5.1174 5.1204 10.1072 10.1089 10.8939 10.8957 13.2772 13.2828 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 0.3028 0.5738 ( 3344 PWs) bands (ev): -47.5293 -47.5293 -22.5155 -22.5155 -19.6011 -19.5916 -19.4407 -19.4287 -19.3886 -19.3853 -17.8026 -17.8014 -7.5783 -7.5780 -4.9899 -4.9867 -4.5003 -4.4952 -4.0467 -4.0446 -0.3585 -0.3558 0.7189 0.7209 2.1137 2.1152 4.9350 4.9392 10.8014 10.8044 11.4878 11.4907 12.7779 12.7781 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 0.3028 0.7529 ( 3337 PWs) bands (ev): -47.5291 -47.5291 -22.5102 -22.5101 -19.6048 -19.5955 -19.4448 -19.4321 -19.3882 -19.3859 -17.7928 -17.7917 -7.5752 -7.5749 -5.0169 -5.0141 -4.4974 -4.4932 -4.0786 -4.0764 -0.4245 -0.4223 0.7597 0.7606 2.1285 2.1288 4.8555 4.8599 11.1635 11.1673 11.7197 11.7229 12.4360 12.4364 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 0.3028 0.9320 ( 3339 PWs) bands (ev): -47.5293 -47.5293 -22.5172 -22.5172 -19.5954 -19.5881 -19.4344 -19.4247 -19.3880 -19.3851 -17.8089 -17.8080 -7.6466 -7.6463 -4.8991 -4.8957 -4.5435 -4.5383 -4.0611 -4.0586 -0.3371 -0.3351 0.8699 0.8721 2.0919 2.0938 4.9178 4.9214 10.7099 10.7118 11.2862 11.2887 12.9649 12.9671 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 0.3028-0.3218 ( 3335 PWs) bands (ev): -47.5297 -47.5297 -22.5288 -22.5287 -19.5894 -19.5848 -19.4258 -19.4214 -19.3870 -19.3845 -17.8191 -17.8185 -7.7616 -7.7613 -4.6903 -4.6857 -4.5250 -4.5195 -4.1014 -4.0997 -0.1375 -0.1359 1.0045 1.0071 2.0138 2.0165 5.0953 5.0972 9.7899 9.7913 11.1509 11.1522 12.8918 12.8975 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 0.3028-0.1427 ( 3329 PWs) bands (ev): -47.5301 -47.5301 -22.5371 -22.5371 -19.5929 -19.5912 -19.4284 -19.4270 -19.3848 -19.3839 -17.8110 -17.8108 -7.8567 -7.8564 -4.5330 -4.5323 -4.3991 -4.3968 -4.1958 -4.1932 0.0566 0.0574 1.0985 1.0997 1.9276 1.9289 5.2988 5.2991 9.0939 9.0948 11.1070 11.1075 12.2398 12.2414 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 0.3028 0.0365 ( 3331 PWs) bands (ev): -47.5303 -47.5303 -22.5410 -22.5410 -19.5949 -19.5912 -19.4297 -19.4264 -19.3837 -19.3830 -17.8124 -17.8120 -7.8664 -7.8662 -4.5677 -4.5670 -4.2722 -4.2721 -4.2173 -4.2167 0.1321 0.1322 1.0568 1.0587 1.9087 1.9109 5.3945 5.3945 8.9039 8.9043 10.9484 10.9486 12.1714 12.1734 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 0.3028 0.2156 ( 3334 PWs) bands (ev): -47.5302 -47.5302 -22.5392 -22.5392 -19.5892 -19.5825 -19.4240 -19.4188 -19.3853 -19.3830 -17.8284 -17.8277 -7.7810 -7.7807 -4.7102 -4.7086 -4.3603 -4.3583 -4.0865 -4.0857 0.0377 0.0392 0.9052 0.9085 1.9736 1.9772 5.3101 5.3114 9.3132 9.3144 10.7609 10.7619 12.7497 12.7545 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 = 0.3333 0.4292 0.5191 ( 3344 PWs) bands (ev): -47.5293 -47.5293 -22.5122 -22.5121 -19.5987 -19.5920 -19.4371 -19.4285 -19.3916 -19.3880 -17.8085 -17.8076 -7.6307 -7.6304 -4.9058 -4.9030 -4.5379 -4.5334 -4.0541 -4.0516 -0.3566 -0.3540 0.8288 0.8323 2.1025 2.1059 4.9357 4.9389 10.8911 10.8939 11.2979 11.2990 12.7298 12.7318 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 0.4292 0.6982 ( 3333 PWs) bands (ev): -47.5291 -47.5291 -22.5077 -22.5077 -19.6062 -19.5985 -19.4453 -19.4348 -19.3907 -19.3889 -17.7908 -17.7899 -7.5600 -7.5597 -5.0132 -5.0108 -4.5024 -4.4990 -4.0671 -4.0655 -0.4546 -0.4527 0.7380 0.7388 2.1260 2.1262 4.8608 4.8645 10.9980 11.0013 12.0761 12.0781 12.2999 12.3016 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 0.4292 0.8773 ( 3345 PWs) bands (ev): -47.5293 -47.5293 -22.5125 -22.5124 -19.6013 -19.5935 -19.4398 -19.4302 -19.3916 -19.3881 -17.8042 -17.8032 -7.5896 -7.5893 -4.9536 -4.9508 -4.5198 -4.5151 -4.0426 -4.0403 -0.3771 -0.3743 0.7453 0.7485 2.1118 2.1150 4.9415 4.9449 10.7573 10.7603 11.5664 11.5681 12.7075 12.7086 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 0.4292 1.0564 ( 3332 PWs) bands (ev): -47.5297 -47.5297 -22.5218 -22.5216 -19.5932 -19.5855 -19.4287 -19.4224 -19.3915 -19.3869 -17.8294 -17.8285 -7.7069 -7.7065 -4.7739 -4.7704 -4.5096 -4.5043 -4.0480 -4.0457 -0.1563 -0.1530 0.8505 0.8558 2.0676 2.0734 5.1426 5.1450 10.3691 10.3708 10.7249 10.7262 12.9103 12.9158 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 0.4292-0.1973 ( 3320 PWs) bands (ev): -47.5301 -47.5301 -22.5269 -22.5267 -19.5964 -19.5889 -19.4315 -19.4251 -19.3888 -19.3864 -17.8311 -17.8304 -7.8471 -7.8467 -4.5978 -4.5959 -4.3980 -4.3952 -4.1366 -4.1354 0.0831 0.0849 1.0217 1.0267 1.9991 2.0053 5.3670 5.3680 9.6507 9.6514 10.5381 10.5394 12.2665 12.2699 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 0.4292-0.0182 ( 3312 PWs) bands (ev): -47.5302 -47.5302 -22.5267 -22.5266 -19.6014 -19.5990 -19.4358 -19.4335 -19.3869 -19.3867 -17.8200 -17.8198 -7.9237 -7.9237 -4.4849 -4.4847 -4.3139 -4.3139 -4.2410 -4.2407 0.1838 0.1838 1.1736 1.1755 1.9390 1.9412 5.4716 5.4716 9.2770 9.2771 10.7310 10.7314 11.5975 11.5981 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 0.4292 0.1609 ( 3323 PWs) bands (ev): -47.5301 -47.5301 -22.5247 -22.5246 -19.5985 -19.5943 -19.4337 -19.4300 -19.3889 -19.3868 -17.8232 -17.8228 -7.8886 -7.8883 -4.5144 -4.5125 -4.4135 -4.4112 -4.1898 -4.1892 0.0991 0.1005 1.1404 1.1437 1.9681 1.9719 5.3682 5.3688 9.5367 9.5372 10.7567 10.7575 11.9003 11.9021 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 0.4292 0.3400 ( 3324 PWs) bands (ev): -47.5296 -47.5296 -22.5201 -22.5199 -19.5934 -19.5873 -19.4291 -19.4242 -19.3914 -19.3873 -17.8269 -17.8262 -7.7654 -7.7650 -4.6917 -4.6876 -4.5270 -4.5215 -4.0913 -4.0893 -0.1251 -0.1225 0.9814 0.9862 2.0459 2.0512 5.1387 5.1407 10.2796 10.2804 10.7985 10.7998 12.7198 12.7261 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 = 0.3333-0.4556-0.3519 ( 3337 PWs) bands (ev): -47.5291 -47.5291 -22.5081 -22.5080 -19.6011 -19.5961 -19.4386 -19.4325 -19.3937 -19.3920 -17.7962 -17.7957 -7.5874 -7.5872 -4.9617 -4.9593 -4.5314 -4.5292 -4.0552 -4.0521 -0.4589 -0.4574 0.8131 0.8147 2.0900 2.0905 4.8289 4.8312 10.7563 10.7584 12.0861 12.0881 12.5376 12.5394 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 = 0.3333-0.4556-0.1728 ( 3339 PWs) bands (ev): -47.5293 -47.5293 -22.5133 -22.5132 -19.6016 -19.5946 -19.4385 -19.4315 -19.3947 -19.3910 -17.7992 -17.7984 -7.5511 -7.5510 -4.9705 -4.9680 -4.5178 -4.5142 -4.0228 -4.0196 -0.4201 -0.4180 0.6913 0.6943 2.0914 2.0953 4.9241 4.9263 10.3709 10.3738 12.2962 12.2991 12.6436 12.6444 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 = 0.3333-0.4556 0.0063 ( 3339 PWs) bands (ev): -47.5297 -47.5297 -22.5218 -22.5217 -19.5940 -19.5849 -19.4280 -19.4215 -19.3955 -19.3895 -17.8309 -17.8300 -7.6243 -7.6241 -4.8646 -4.8618 -4.4804 -4.4762 -4.0022 -3.9980 -0.2121 -0.2075 0.6835 0.6903 2.0807 2.0884 5.1435 5.1453 10.0310 10.0338 11.4466 11.4482 12.7366 12.7399 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 = 0.3333-0.4556 0.1854 ( 3329 PWs) bands (ev): -47.5301 -47.5301 -22.5251 -22.5249 -19.5943 -19.5822 -19.4284 -19.4181 -19.3923 -19.3887 -17.8504 -17.8494 -7.7693 -7.7688 -4.7033 -4.7007 -4.3840 -4.3811 -4.0657 -4.0618 0.0624 0.0661 0.8028 0.8103 2.0609 2.0705 5.3874 5.3884 9.8863 9.8878 10.5240 10.5255 12.3805 12.3836 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 = 0.3333-0.4556-1.0683 ( 3323 PWs) bands (ev): -47.5302 -47.5302 -22.5201 -22.5199 -19.6032 -19.5930 -19.4384 -19.4283 -19.3903 -19.3896 -17.8396 -17.8388 -7.8955 -7.8952 -4.5467 -4.5445 -4.3314 -4.3313 -4.1723 -4.1695 0.2022 0.2023 1.0424 1.0490 2.0152 2.0241 5.5159 5.5159 9.8468 9.8481 10.2054 10.2084 11.8959 11.8960 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 = 0.3333-0.4556-0.8892 ( 3317 PWs) bands (ev): -47.5300 -47.5300 -22.5135 -22.5133 -19.6035 -19.6007 -19.4385 -19.4357 -19.3932 -19.3903 -17.8279 -17.8277 -7.9258 -7.9254 -4.4540 -4.4508 -4.4357 -4.4320 -4.2170 -4.2148 0.1391 0.1407 1.2302 1.2330 1.9702 1.9731 5.4174 5.4179 9.9699 9.9701 10.6670 10.6682 11.4721 11.4734 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 = 0.3333-0.4556-0.7101 ( 3325 PWs) bands (ev): -47.5296 -47.5296 -22.5102 -22.5100 -19.5968 -19.5928 -19.4322 -19.4292 -19.3963 -19.3912 -17.8284 -17.8281 -7.8456 -7.8451 -4.6402 -4.6379 -4.4712 -4.4699 -4.1611 -4.1579 -0.0601 -0.0577 1.1703 1.1742 2.0068 2.0108 5.1551 5.1563 10.5799 10.5804 10.8778 10.8799 12.1026 12.1059 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 = 0.3333-0.4556-0.5310 ( 3340 PWs) bands (ev): -47.5292 -47.5292 -22.5084 -22.5082 -19.5950 -19.5909 -19.4309 -19.4268 -19.3960 -19.3911 -17.8178 -17.8173 -7.7067 -7.7063 -4.8375 -4.8351 -4.5265 -4.5243 -4.0868 -4.0830 -0.3089 -0.3062 0.9918 0.9961 2.0623 2.0664 4.9140 4.9159 10.9168 10.9187 11.3763 11.3774 12.4848 12.4879 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 = 0.3333-0.3292-0.2275 ( 3339 PWs) bands (ev): -47.5293 -47.5293 -22.5193 -22.5191 -19.5969 -19.5904 -19.4315 -19.4274 -19.3960 -19.3922 -17.7968 -17.7964 -7.5553 -7.5551 -4.9497 -4.9463 -4.5231 -4.5217 -4.0220 -4.0175 -0.4169 -0.4163 0.7310 0.7328 2.0294 2.0331 4.8548 4.8559 10.0626 10.0654 12.6446 12.6486 12.8857 12.8878 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 = 0.3333-0.3292-0.0484 ( 3335 PWs) bands (ev): -47.5298 -47.5298 -22.5290 -22.5288 -19.5917 -19.5829 -19.4237 -19.4187 -19.3972 -19.3906 -17.8229 -17.8221 -7.5585 -7.5583 -4.9393 -4.9361 -4.4479 -4.4454 -3.9717 -3.9666 -0.2545 -0.2503 0.5928 0.5992 2.0321 2.0400 5.0905 5.0911 9.6477 9.6510 12.3816 12.3855 12.6820 12.6837 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 = 0.3333-0.3292 0.1307 ( 3347 PWs) bands (ev): -47.5302 -47.5302 -22.5328 -22.5325 -19.5883 -19.5758 -19.4192 -19.4097 -19.3939 -19.3895 -17.8575 -17.8567 -7.6595 -7.6591 -4.8437 -4.8403 -4.3473 -4.3453 -3.9881 -3.9827 0.0060 0.0114 0.5879 0.5964 2.0496 2.0603 5.3480 5.3482 9.4708 9.4735 11.4372 11.4390 12.2060 12.2091 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 = 0.3333-0.3292 0.3098 ( 3345 PWs) bands (ev): -47.5303 -47.5303 -22.5252 -22.5249 -19.5962 -19.5813 -19.4311 -19.4163 -19.3913 -19.3903 -17.8596 -17.8586 -7.7974 -7.7969 -4.6766 -4.6732 -4.3152 -4.3151 -4.0843 -4.0795 0.1781 0.1781 0.7674 0.7748 2.0655 2.0769 5.4986 5.4986 9.6194 9.6209 10.7187 10.7204 11.8600 11.8612 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 = 0.3333-0.3292-0.9439 ( 3319 PWs) bands (ev): -47.5300 -47.5300 -22.5123 -22.5122 -19.6038 -19.5942 -19.4392 -19.4298 -19.3952 -19.3917 -17.8398 -17.8390 -7.8814 -7.8810 -4.5249 -4.5224 -4.4235 -4.4201 -4.1692 -4.1648 0.1269 0.1295 1.0669 1.0743 2.0341 2.0433 5.4302 5.4308 10.1808 10.1814 10.5644 10.5662 11.7355 11.7371 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 = 0.3333-0.3292-0.7648 ( 3327 PWs) bands (ev): -47.5296 -47.5296 -22.5053 -22.5051 -19.5988 -19.5951 -19.4340 -19.4311 -19.3993 -19.3934 -17.8304 -17.8302 -7.8633 -7.8626 -4.6449 -4.6419 -4.4446 -4.4436 -4.1743 -4.1703 -0.0361 -0.0335 1.2156 1.2188 1.9919 1.9944 5.1639 5.1652 10.8543 10.8564 11.0162 11.0173 11.8655 11.8678 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 = 0.3333-0.3292-0.5857 ( 3342 PWs) bands (ev): -47.5292 -47.5292 -22.5062 -22.5060 -19.5931 -19.5882 -19.4259 -19.4241 -19.3994 -19.3931 -17.8249 -17.8248 -7.7617 -7.7612 -4.8300 -4.8263 -4.4783 -4.4775 -4.1158 -4.1108 -0.2443 -0.2417 1.1221 1.1255 2.0084 2.0110 4.8817 4.8833 10.9541 10.9569 11.6400 11.6417 12.1230 12.1251 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 = 0.3333-0.3292-0.4066 ( 3344 PWs) bands (ev): -47.5291 -47.5291 -22.5112 -22.5110 -19.5942 -19.5893 -19.4281 -19.4255 -19.3959 -19.3929 -17.8060 -17.8059 -7.6386 -7.6383 -4.9203 -4.9165 -4.5302 -4.5296 -4.0647 -4.0596 -0.4091 -0.4072 0.9331 0.9354 2.0280 2.0287 4.7613 4.7629 10.5853 10.5868 12.2327 12.2333 12.4918 12.4943 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 = 0.3333-0.2028-0.1031 ( 3336 PWs) bands (ev): -47.5298 -47.5298 -22.5389 -22.5388 -19.5879 -19.5806 -19.4187 -19.4154 -19.3960 -19.3893 -17.8101 -17.8094 -7.5528 -7.5527 -4.9446 -4.9407 -4.4281 -4.4272 -3.9884 -3.9828 -0.2481 -0.2460 0.6263 0.6304 1.9519 1.9587 5.0068 5.0080 9.3574 9.3607 12.6585 12.6657 13.1767 13.1800 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 = 0.3333-0.2028 0.0761 ( 3349 PWs) bands (ev): -47.5303 -47.5303 -22.5454 -22.5452 -19.5818 -19.5728 -19.4085 -19.4051 -19.3941 -19.3881 -17.8484 -17.8479 -7.5766 -7.5764 -4.9636 -4.9598 -4.3013 -4.3002 -3.9405 -3.9348 -0.0386 -0.0337 0.4891 0.4965 1.9737 1.9835 5.2703 5.2709 9.1490 9.1523 11.8769 11.8796 12.7022 12.7050 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 = 0.3333-0.2028 0.2552 ( 3357 PWs) bands (ev): -47.5304 -47.5304 -22.5389 -22.5386 -19.5851 -19.5719 -19.4160 -19.4043 -19.3901 -19.3880 -17.8684 -17.8677 -7.6728 -7.6725 -4.8560 -4.8525 -4.2738 -4.2737 -3.9815 -3.9762 0.1242 0.1242 0.5337 0.5400 2.0313 2.0425 5.4316 5.4316 9.2935 9.2960 11.1145 11.1161 12.2702 12.2731 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 = 0.3333-0.2028 0.4343 ( 3338 PWs) bands (ev): -47.5301 -47.5301 -22.5220 -22.5218 -19.5962 -19.5833 -19.4305 -19.4189 -19.3940 -19.3903 -17.8517 -17.8508 -7.7753 -7.7749 -4.6819 -4.6790 -4.3895 -4.3867 -4.0761 -4.0714 0.0683 0.0723 0.8035 0.8117 2.0708 2.0813 5.3987 5.3993 9.8297 9.8314 10.8187 10.8202 12.0539 12.0560 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 = 0.3333-0.2028-0.8195 ( 3331 PWs) bands (ev): -47.5296 -47.5296 -22.5083 -22.5081 -19.5986 -19.5925 -19.4336 -19.4288 -19.3984 -19.3925 -17.8316 -17.8311 -7.8130 -7.8124 -4.6493 -4.6475 -4.4964 -4.4934 -4.1342 -4.1299 -0.0827 -0.0795 1.0698 1.0761 2.0415 2.0485 5.1682 5.1694 10.6241 10.6257 11.0186 11.0198 12.0683 12.0704 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 = 0.3333-0.2028-0.6404 ( 3344 PWs) bands (ev): -47.5292 -47.5292 -22.5070 -22.5068 -19.5922 -19.5873 -19.4248 -19.4233 -19.3987 -19.3926 -17.8257 -17.8257 -7.7700 -7.7694 -4.8293 -4.8256 -4.4725 -4.4720 -4.1209 -4.1160 -0.2359 -0.2334 1.1448 1.1475 2.0023 2.0037 4.8776 4.8792 10.9696 10.9724 11.5004 11.5014 12.2229 12.2252 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 = 0.3333-0.2028-0.4613 ( 3344 PWs) bands (ev): -47.5291 -47.5291 -22.5151 -22.5149 -19.5888 -19.5831 -19.4199 -19.4183 -19.3953 -19.3909 -17.8145 -17.8144 -7.6837 -7.6834 -4.9002 -4.8955 -4.5179 -4.5174 -4.0816 -4.0755 -0.3544 -0.3524 1.0379 1.0402 1.9865 1.9869 4.7141 4.7159 10.4967 10.4975 12.0568 12.0583 12.5928 12.5963 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 = 0.3333-0.2028-0.2822 ( 3341 PWs) bands (ev): -47.5294 -47.5294 -22.5268 -22.5266 -19.5903 -19.5841 -19.4227 -19.4197 -19.3947 -19.3905 -17.7985 -17.7983 -7.6002 -7.6001 -4.8909 -4.8861 -4.5393 -4.5384 -4.0472 -4.0409 -0.3716 -0.3708 0.8441 0.8453 1.9649 1.9676 4.7744 4.7761 9.8518 9.8541 12.5611 12.5648 13.1577 13.1607 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 = 0.3333-0.0764 0.0214 ( 3351 PWs) bands (ev): -47.5303 -47.5303 -22.5555 -22.5554 -19.5786 -19.5740 -19.4078 -19.4049 -19.3914 -19.3852 -17.8285 -17.8279 -7.5809 -7.5808 -4.9671 -4.9634 -4.2750 -4.2742 -3.9701 -3.9649 -0.0498 -0.0475 0.5626 0.5669 1.8920 1.8992 5.2013 5.2025 8.8988 8.9019 11.9095 11.9125 13.2915 13.2931 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 = 0.3333-0.0764 0.2005 ( 3346 PWs) bands (ev): -47.5304 -47.5304 -22.5531 -22.5529 -19.5759 -19.5692 -19.4033 -19.3990 -19.3876 -19.3853 -17.8607 -17.8606 -7.5933 -7.5931 -4.9870 -4.9838 -4.2306 -4.2306 -3.9260 -3.9212 0.0706 0.0707 0.4648 0.4694 1.9523 1.9611 5.3569 5.3570 9.0367 9.0397 11.1899 11.1911 13.0173 13.0199 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 = 0.3333-0.0764 0.3796 ( 3343 PWs) bands (ev): -47.5302 -47.5302 -22.5366 -22.5364 -19.5854 -19.5746 -19.4161 -19.4092 -19.3912 -19.3865 -17.8570 -17.8561 -7.6562 -7.6559 -4.8741 -4.8715 -4.3407 -4.3383 -3.9763 -3.9723 0.0081 0.0126 0.6012 0.6082 2.0397 2.0486 5.3398 5.3410 9.5762 9.5788 10.8284 10.8296 12.7927 12.7964 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 = 0.3333-0.0764 0.5587 ( 3337 PWs) bands (ev): -47.5297 -47.5297 -22.5174 -22.5172 -19.5953 -19.5873 -19.4302 -19.4241 -19.3946 -19.3892 -17.8314 -17.8306 -7.7157 -7.7153 -4.7482 -4.7451 -4.5149 -4.5099 -4.0572 -4.0539 -0.1550 -0.1513 0.8569 0.8633 2.0771 2.0842 5.1568 5.1588 10.3942 10.3962 10.8704 10.8714 12.6742 12.6787 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 = 0.3333-0.0764-0.6951 ( 3336 PWs) bands (ev): -47.5292 -47.5292 -22.5103 -22.5101 -19.5928 -19.5887 -19.4286 -19.4246 -19.3945 -19.3899 -17.8197 -17.8193 -7.7274 -7.7269 -4.8299 -4.8274 -4.5192 -4.5173 -4.0980 -4.0944 -0.2898 -0.2874 1.0428 1.0466 2.0506 2.0540 4.9042 4.9061 10.9741 10.9759 11.1677 11.1684 12.5738 12.5771 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 = 0.3333-0.0764-0.5159 ( 3343 PWs) bands (ev): -47.5291 -47.5291 -22.5176 -22.5174 -19.5864 -19.5816 -19.4184 -19.4171 -19.3917 -19.3878 -17.8165 -17.8164 -7.6988 -7.6985 -4.8931 -4.8890 -4.5166 -4.5160 -4.0958 -4.0905 -0.3522 -0.3506 1.0722 1.0740 2.0059 2.0061 4.7306 4.7321 10.5157 10.5160 11.6789 11.6805 12.8198 12.8225 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 = 0.3333-0.0764-0.3368 ( 3353 PWs) bands (ev): -47.5294 -47.5294 -22.5315 -22.5314 -19.5847 -19.5800 -19.4167 -19.4146 -19.3908 -19.3868 -17.8033 -17.8031 -7.6579 -7.6579 -4.8210 -4.8155 -4.5601 -4.5588 -4.0848 -4.0781 -0.3336 -0.3325 0.9728 0.9741 1.9500 1.9512 4.7480 4.7496 9.7624 9.7640 12.1725 12.1749 13.3510 13.3540 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 = 0.3333-0.0764-0.1577 ( 3344 PWs) bands (ev): -47.5299 -47.5299 -22.5459 -22.5457 -19.5847 -19.5795 -19.4171 -19.4135 -19.3917 -19.3864 -17.7998 -17.7993 -7.6146 -7.6145 -4.8437 -4.8395 -4.4573 -4.4553 -4.0467 -4.0400 -0.2194 -0.2189 0.7783 0.7803 1.8981 1.9024 4.9491 4.9508 9.1659 9.1686 12.4087 12.4134 13.6409 13.6462 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 =-0.5000-0.0750-0.2187 ( 3330 PWs) bands (ev): -47.5304 -47.5304 -22.5533 -22.5533 -19.5706 -19.5706 -19.4008 -19.4008 -19.3816 -19.3816 -17.8673 -17.8673 -7.6211 -7.6211 -4.9926 -4.9926 -4.2422 -4.2422 -3.9178 -3.9178 0.0785 0.0785 0.5408 0.5408 1.9821 1.9821 5.3892 5.3892 9.4595 9.4595 10.1997 10.1997 13.4399 13.4399 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 =-0.5000-0.0750-0.0396 ( 3339 PWs) bands (ev): -47.5302 -47.5302 -22.5468 -22.5468 -19.5793 -19.5735 -19.4117 -19.4073 -19.3856 -19.3810 -17.8482 -17.8474 -7.6459 -7.6457 -4.9298 -4.9283 -4.3174 -4.3150 -3.9645 -3.9632 -0.0005 0.0018 0.6406 0.6428 1.9917 1.9926 5.2974 5.2992 9.4708 9.4725 10.5884 10.5897 13.4043 13.4086 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 =-0.5000-0.0750 0.1395 ( 3336 PWs) bands (ev): -47.5297 -47.5297 -22.5337 -22.5337 -19.5879 -19.5817 -19.4244 -19.4180 -19.3865 -19.3831 -17.8189 -17.8181 -7.6899 -7.6896 -4.8057 -4.8020 -4.4914 -4.4867 -4.0489 -4.0465 -0.1684 -0.1667 0.8597 0.8615 2.0169 2.0183 5.0794 5.0821 9.7167 9.7187 11.2752 11.2770 13.2992 13.3060 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 =-0.5000-0.0750 0.3186 ( 3337 PWs) bands (ev): -47.5293 -47.5293 -22.5243 -22.5243 -19.5860 -19.5824 -19.4231 -19.4182 -19.3851 -19.3835 -17.8135 -17.8130 -7.7136 -7.7134 -4.8192 -4.8164 -4.5462 -4.5422 -4.1064 -4.1038 -0.3118 -0.3110 1.0465 1.0474 2.0468 2.0477 4.8666 4.8685 10.2186 10.2201 11.4032 11.4047 13.2805 13.2830 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 =-0.5000-0.0750-0.9351 ( 3346 PWs) bands (ev): -47.5291 -47.5291 -22.5216 -22.5216 -19.5816 -19.5816 -19.4171 -19.4171 -19.3830 -19.3830 -17.8181 -17.8181 -7.7177 -7.7177 -4.8801 -4.8801 -4.5173 -4.5173 -4.1211 -4.1211 -0.3644 -0.3644 1.1143 1.1143 2.0612 2.0612 4.7813 4.7813 10.7338 10.7338 11.0023 11.0023 13.0830 13.0830 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 0.0514-0.0943 ( 3335 PWs) bands (ev): -47.5302 -47.5302 -22.5461 -22.5460 -19.5781 -19.5719 -19.4087 -19.4046 -19.3877 -19.3819 -17.8557 -17.8549 -7.6107 -7.6105 -4.9720 -4.9703 -4.3130 -4.3106 -3.9369 -3.9346 -0.0069 -0.0037 0.5626 0.5665 2.0048 2.0091 5.3049 5.3067 9.5481 9.5504 10.5882 10.5893 13.3884 13.3911 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 0.0514 0.0848 ( 3329 PWs) bands (ev): -47.5298 -47.5298 -22.5350 -22.5349 -19.5878 -19.5800 -19.4236 -19.4156 -19.3889 -19.3837 -17.8221 -17.8211 -7.5982 -7.5980 -4.9420 -4.9389 -4.4444 -4.4403 -3.9929 -3.9898 -0.1972 -0.1947 0.6746 0.6769 2.0261 2.0288 5.0804 5.0834 9.7469 9.7496 11.4530 11.4554 13.4338 13.4374 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 0.0514 0.2639 ( 3338 PWs) bands (ev): -47.5293 -47.5293 -22.5237 -22.5237 -19.5916 -19.5847 -19.4294 -19.4210 -19.3879 -19.3847 -17.8050 -17.8042 -7.6345 -7.6343 -4.8974 -4.8934 -4.5431 -4.5383 -4.0615 -4.0576 -0.3470 -0.3459 0.8738 0.8741 2.0523 2.0534 4.8664 4.8695 10.1772 10.1796 11.8222 11.8254 13.2958 13.2989 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 0.0514 0.4430 ( 3346 PWs) bands (ev): -47.5291 -47.5291 -22.5190 -22.5189 -19.5867 -19.5826 -19.4232 -19.4181 -19.3864 -19.3844 -17.8139 -17.8135 -7.6929 -7.6927 -4.8929 -4.8903 -4.5360 -4.5328 -4.0995 -4.0963 -0.3744 -0.3734 1.0509 1.0520 2.0602 2.0607 4.7829 4.7849 10.7021 10.7033 11.2539 11.2558 13.0323 13.0350 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 0.0514-0.8107 ( 3331 PWs) bands (ev): -47.5292 -47.5292 -22.5198 -22.5196 -19.5853 -19.5833 -19.4204 -19.4202 -19.3872 -19.3851 -17.8200 -17.8200 -7.7568 -7.7564 -4.8113 -4.8104 -4.5030 -4.5028 -4.1329 -4.1317 -0.2796 -0.2784 1.1353 1.1364 2.0390 2.0397 4.8796 4.8802 10.4685 10.4694 11.1649 11.1658 13.1340 13.1388 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 0.0514-0.6316 ( 3332 PWs) bands (ev): -47.5297 -47.5297 -22.5256 -22.5254 -19.5904 -19.5866 -19.4266 -19.4234 -19.3881 -19.3855 -17.8199 -17.8194 -7.7929 -7.7925 -4.6494 -4.6451 -4.5261 -4.5208 -4.1275 -4.1263 -0.1189 -0.1173 1.0703 1.0731 2.0101 2.0130 5.1058 5.1073 9.8600 9.8610 11.1078 11.1090 12.6697 12.6743 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 0.0514-0.4525 ( 3330 PWs) bands (ev): -47.5301 -47.5301 -22.5368 -22.5367 -19.5890 -19.5809 -19.4234 -19.4172 -19.3864 -19.3836 -17.8372 -17.8363 -7.7645 -7.7642 -4.7414 -4.7399 -4.3617 -4.3592 -4.0603 -4.0596 0.0409 0.0429 0.8513 0.8555 2.0011 2.0061 5.3311 5.3325 9.5282 9.5294 10.5315 10.5329 12.8170 12.8224 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 0.0514-0.2734 ( 3336 PWs) bands (ev): -47.5304 -47.5304 -22.5469 -22.5468 -19.5794 -19.5715 -19.4107 -19.4051 -19.3845 -19.3816 -17.8620 -17.8613 -7.6827 -7.6824 -4.8966 -4.8960 -4.2601 -4.2601 -3.9701 -3.9688 0.1033 0.1033 0.6242 0.6276 1.9996 2.0047 5.4130 5.4130 9.5225 9.5225 10.1580 10.1593 13.1286 13.1329 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 0.1778 0.0302 ( 3335 PWs) bands (ev): -47.5297 -47.5297 -22.5286 -22.5285 -19.5909 -19.5820 -19.4253 -19.4183 -19.3929 -19.3870 -17.8276 -17.8266 -7.5839 -7.5837 -4.9404 -4.9374 -4.4514 -4.4473 -3.9803 -3.9766 -0.2167 -0.2128 0.6259 0.6311 2.0573 2.0634 5.1141 5.1166 9.8951 9.8982 11.4715 11.4734 13.0763 13.0783 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 0.1778 0.2093 ( 3335 PWs) bands (ev): -47.5293 -47.5293 -22.5182 -22.5181 -19.5983 -19.5905 -19.4359 -19.4273 -19.3920 -19.3884 -17.7995 -17.7986 -7.5665 -7.5663 -4.9695 -4.9663 -4.5140 -4.5101 -4.0334 -4.0298 -0.3907 -0.3890 0.7268 0.7284 2.0715 2.0744 4.8951 4.8980 10.2716 10.2745 12.2461 12.2509 12.8106 12.8124 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 0.1778 0.3884 ( 3341 PWs) bands (ev): -47.5291 -47.5291 -22.5127 -22.5125 -19.5955 -19.5897 -19.4329 -19.4258 -19.3913 -19.3889 -17.8036 -17.8029 -7.6317 -7.6314 -4.9336 -4.9305 -4.5385 -4.5356 -4.0694 -4.0656 -0.4148 -0.4132 0.9069 0.9086 2.0716 2.0723 4.8025 4.8051 10.7282 10.7302 11.7637 11.7655 12.7435 12.7457 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 0.1778 0.5675 ( 3339 PWs) bands (ev): -47.5292 -47.5292 -22.5126 -22.5124 -19.5907 -19.5867 -19.4263 -19.4227 -19.3928 -19.3887 -17.8209 -17.8206 -7.7436 -7.7431 -4.8240 -4.8216 -4.5116 -4.5098 -4.1095 -4.1062 -0.2775 -0.2754 1.0859 1.0889 2.0421 2.0448 4.8960 4.8978 10.9364 10.9367 11.0537 11.0560 12.6785 12.6819 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 =-0.5000 0.1778-0.6863 ( 3316 PWs) bands (ev): -47.5296 -47.5296 -22.5152 -22.5151 -19.5940 -19.5915 -19.4297 -19.4281 -19.3930 -19.3891 -17.8244 -17.8244 -7.8480 -7.8474 -4.6339 -4.6323 -4.4687 -4.4683 -4.1718 -4.1698 -0.0687 -0.0668 1.1915 1.1933 1.9963 1.9972 5.1377 5.1385 10.2185 10.2187 11.0282 11.0304 12.1305 12.1332 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 0.1778-0.5072 ( 3317 PWs) bands (ev): -47.5300 -47.5300 -22.5219 -22.5217 -19.5995 -19.5932 -19.4347 -19.4290 -19.3903 -19.3878 -17.8291 -17.8286 -7.8810 -7.8806 -4.5360 -4.5337 -4.4138 -4.4108 -4.1710 -4.1693 0.1045 0.1062 1.1036 1.1085 1.9912 1.9971 5.3855 5.3863 9.7389 9.7394 10.5695 10.5707 11.9757 11.9778 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 0.1778-0.3281 ( 3327 PWs) bands (ev): -47.5303 -47.5303 -22.5313 -22.5311 -19.5940 -19.5824 -19.4287 -19.4181 -19.3879 -19.3862 -17.8488 -17.8478 -7.8141 -7.8137 -4.6837 -4.6822 -4.3023 -4.3022 -4.0910 -4.0887 0.1619 0.1620 0.8509 0.8570 2.0250 2.0336 5.4723 5.4723 9.6951 9.6960 10.1292 10.1319 12.4649 12.4689 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 0.1778-0.1490 ( 3336 PWs) bands (ev): -47.5302 -47.5302 -22.5352 -22.5350 -19.5865 -19.5759 -19.4185 -19.4112 -19.3900 -19.3858 -17.8551 -17.8542 -7.6868 -7.6864 -4.8398 -4.8376 -4.3501 -4.3474 -3.9950 -3.9918 0.0223 0.0262 0.6601 0.6666 2.0439 2.0521 5.3497 5.3510 9.7295 9.7316 10.5258 10.5269 12.8524 12.8565 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 0.3042 0.1546 ( 3334 PWs) bands (ev): -47.5293 -47.5293 -22.5110 -22.5109 -19.6025 -19.5962 -19.4390 -19.4331 -19.3958 -19.3919 -17.8002 -17.7995 -7.5549 -7.5548 -4.9572 -4.9551 -4.5255 -4.5220 -4.0214 -4.0183 -0.4289 -0.4265 0.6956 0.6992 2.1002 2.1045 4.9369 4.9386 10.4257 10.4283 12.2487 12.2508 12.6037 12.6055 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 0.3042 0.3337 ( 3346 PWs) bands (ev): -47.5291 -47.5291 -22.5063 -22.5062 -19.6034 -19.5993 -19.4405 -19.4357 -19.3946 -19.3933 -17.7932 -17.7928 -7.5688 -7.5686 -4.9715 -4.9696 -4.5303 -4.5285 -4.0486 -4.0462 -0.4811 -0.4798 0.7764 0.7777 2.0998 2.1003 4.8432 4.8450 10.7647 10.7665 12.1729 12.1758 12.5056 12.5082 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 0.3042 0.5128 ( 3341 PWs) bands (ev): -47.5292 -47.5292 -22.5070 -22.5068 -19.5971 -19.5931 -19.4330 -19.4292 -19.3971 -19.3921 -17.8153 -17.8149 -7.6827 -7.6823 -4.8473 -4.8452 -4.5330 -4.5305 -4.0754 -4.0714 -0.3332 -0.3302 0.9368 0.9415 2.0757 2.0803 4.9248 4.9265 10.8450 10.8467 11.5933 11.5951 12.4112 12.4140 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 0.3042 0.6919 ( 3327 PWs) bands (ev): -47.5296 -47.5296 -22.5088 -22.5086 -19.5979 -19.5929 -19.4330 -19.4291 -19.3976 -19.3920 -17.8302 -17.8298 -7.8328 -7.8322 -4.6434 -4.6412 -4.4826 -4.4805 -4.1491 -4.1454 -0.0675 -0.0647 1.1277 1.1330 2.0223 2.0280 5.1623 5.1636 10.7432 10.7450 10.8060 10.8069 12.1637 12.1676 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 0.3042-0.5618 ( 3315 PWs) bands (ev): -47.5300 -47.5300 -22.5107 -22.5105 -19.6043 -19.6028 -19.4393 -19.4376 -19.3943 -19.3913 -17.8287 -17.8287 -7.9349 -7.9345 -4.4433 -4.4411 -4.4341 -4.4337 -4.2241 -4.2216 0.1493 0.1509 1.2578 1.2594 1.9671 1.9678 5.4287 5.4293 10.1085 10.1089 10.6751 10.6764 11.3421 11.3436 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 0.3042-0.3827 ( 3321 PWs) bands (ev): -47.5302 -47.5302 -22.5154 -22.5153 -19.6065 -19.5982 -19.4414 -19.4330 -19.3913 -19.3910 -17.8358 -17.8352 -7.9270 -7.9268 -4.4932 -4.4908 -4.3433 -4.3431 -4.2046 -4.2018 0.2187 0.2187 1.1345 1.1408 1.9996 2.0076 5.5343 5.5343 9.9281 9.9293 10.2788 10.2815 11.5907 11.5917 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 0.3042-0.2036 ( 3331 PWs) bands (ev): -47.5301 -47.5301 -22.5202 -22.5200 -19.5980 -19.5862 -19.4329 -19.4221 -19.3935 -19.3900 -17.8471 -17.8462 -7.8106 -7.8102 -4.6361 -4.6334 -4.3996 -4.3966 -4.1033 -4.0991 0.0854 0.0887 0.8884 0.8962 2.0599 2.0698 5.4047 5.4055 9.9740 9.9751 10.5432 10.5448 12.1389 12.1407 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 0.3042-0.0245 ( 3336 PWs) bands (ev): -47.5297 -47.5297 -22.5183 -22.5181 -19.5956 -19.5864 -19.4296 -19.4230 -19.3967 -19.3905 -17.8321 -17.8313 -7.6546 -7.6543 -4.8151 -4.8126 -4.4959 -4.4916 -4.0216 -4.0172 -0.1996 -0.1949 0.7331 0.7404 2.0882 2.0963 5.1561 5.1575 10.1068 10.1093 11.4493 11.4509 12.5268 12.5302 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 =-0.5000-0.5806-0.7164 ( 3354 PWs) bands (ev): -47.5291 -47.5291 -22.5036 -22.5036 -19.6052 -19.6052 -19.4417 -19.4417 -19.3954 -19.3954 -17.7888 -17.7888 -7.5423 -7.5423 -4.9821 -4.9821 -4.5323 -4.5323 -4.0366 -4.0366 -0.5162 -0.5162 0.7270 0.7270 2.1160 2.1160 4.8674 4.8674 10.7700 10.7700 12.1728 12.1728 12.5969 12.5969 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 =-0.5000-0.5806-0.5373 ( 3332 PWs) bands (ev): -47.5292 -47.5292 -22.5063 -22.5061 -19.6016 -19.5977 -19.4375 -19.4344 -19.3978 -19.3932 -17.8067 -17.8062 -7.6053 -7.6050 -4.8938 -4.8936 -4.5433 -4.5400 -4.0397 -4.0359 -0.4082 -0.4051 0.7817 0.7867 2.1061 2.1111 4.9501 4.9507 10.6144 10.6160 12.1211 12.1247 12.3488 12.3516 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 =-0.5000-0.5806-0.3582 ( 3324 PWs) bands (ev): -47.5296 -47.5296 -22.5101 -22.5098 -19.5986 -19.5907 -19.4332 -19.4270 -19.3988 -19.3924 -17.8333 -17.8326 -7.7567 -7.7562 -4.6840 -4.6835 -4.5167 -4.5126 -4.0941 -4.0893 -0.1297 -0.1256 0.9308 0.9383 2.0764 2.0848 5.1736 5.1744 10.3837 10.3854 11.3978 11.3999 11.9818 11.9846 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 =-0.5000-0.5806-0.1791 ( 3316 PWs) bands (ev): -47.5300 -47.5300 -22.5100 -22.5098 -19.6054 -19.5978 -19.4407 -19.4331 -19.3955 -19.3921 -17.8362 -17.8357 -7.9074 -7.9069 -4.4861 -4.4842 -4.4306 -4.4272 -4.1935 -4.1892 0.1417 0.1439 1.1476 1.1542 2.0121 2.0201 5.4368 5.4374 10.3013 10.3020 10.5216 10.5235 11.6101 11.6135 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 =-0.5000-0.5806-1.4329 ( 3312 PWs) bands (ev): -47.5301 -47.5301 -22.5087 -22.5087 -19.6086 -19.6086 -19.4425 -19.4425 -19.3927 -19.3927 -17.8304 -17.8304 -7.9694 -7.9694 -4.4207 -4.4207 -4.3598 -4.3598 -4.2461 -4.2461 0.2417 0.2417 1.2902 1.2902 1.9590 1.9590 5.5608 5.5608 10.1010 10.1010 10.4849 10.4849 11.0428 11.0428 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 2.8037 ev ! total energy = -182.56139363 Ry Harris-Foulkes estimate = -182.56139363 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.77106635 Ry hartree contribution = 70.93411454 Ry xc contribution = -35.40182588 Ry ewald contribution = -96.32261594 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaNO2.save init_run : 40.52s CPU 85.17s WALL ( 1 calls) electrons : 1541.50s CPU 1771.97s WALL ( 1 calls) Called by init_run: wfcinit : 25.17s CPU 40.42s WALL ( 1 calls) potinit : 4.92s CPU 14.57s WALL ( 1 calls) Called by electrons: c_bands : 1337.83s CPU 1551.92s WALL ( 13 calls) sum_band : 197.64s CPU 210.88s WALL ( 13 calls) v_of_rho : 3.99s CPU 8.04s WALL ( 14 calls) v_h : 0.31s CPU 0.48s WALL ( 14 calls) v_xc : 3.67s CPU 5.67s WALL ( 14 calls) newd : 1.60s CPU 3.22s WALL ( 14 calls) mix_rho : 1.48s CPU 3.34s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 1.80s WALL ( 5292 calls) cegterg : 1315.33s CPU 1525.42s WALL ( 2548 calls) Called by sum_band: sum_band:bec : 0.52s CPU 1.44s WALL ( 2548 calls) addusdens : 0.23s CPU 0.28s WALL ( 13 calls) Called by *egterg: h_psi : 1097.43s CPU 1283.80s WALL ( 9880 calls) s_psi : 4.66s CPU 6.33s WALL ( 9880 calls) g_psi : 0.19s CPU 0.48s WALL ( 7136 calls) cdiaghg : 80.40s CPU 92.68s WALL ( 9684 calls) cegterg:over : 72.03s CPU 80.83s WALL ( 7136 calls) cegterg:upda : 1.08s CPU 5.46s WALL ( 7136 calls) cegterg:last : 0.51s CPU 2.41s WALL ( 2548 calls) Called by h_psi: h_psi:vloc : 1056.87s CPU 1233.19s WALL ( 9880 calls) h_psi:vnl : 40.39s CPU 50.04s WALL ( 9880 calls) add_vuspsi : 2.31s CPU 7.23s WALL ( 9880 calls) General routines calbec : 50.72s CPU 54.64s WALL ( 12428 calls) fft : 7.05s CPU 12.77s WALL ( 418 calls) ffts : 1.22s CPU 2.41s WALL ( 108 calls) fftw : 1233.23s CPU 1412.54s WALL ( 1072648 calls) interpolate : 1.95s CPU 3.16s WALL ( 108 calls) Parallel routines fft_scatter : 1180.55s CPU 1302.03s WALL ( 1073174 calls) PWSCF : 26m50.41s CPU 32m58.37s WALL This run was terminated on: 23: 9:24 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=