Program PWSCF v.5.1.1 starts on 8Oct2015 at 17: 4:59 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 35 29 9 770 570 110 Max 36 30 10 774 585 112 Sum 1693 1397 463 37041 27759 5329 bravais-lattice index = 14 lattice parameter (alat) = 8.1439 a.u. unit-cell volume = 375.6871 (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)= 8.143891 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.638381 celldm(5)= -0.227125 celldm(6)= -0.134494 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.134494 0.990914 0.000000 ) a(3) = ( -0.227125 -0.675061 0.701931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.135728 0.454104 ) b(2) = ( 0.000000 1.009169 0.970538 ) b(3) = ( 0.000000 0.000000 1.424642 ) 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 0.1780802), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3561605), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5342407), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7123209), wk = 0.0026042 k( 6) = ( 0.0000000 0.1261461 0.1213173), wk = 0.0052083 k( 7) = ( 0.0000000 0.1261461 0.2993975), wk = 0.0052083 k( 8) = ( 0.0000000 0.1261461 0.4774777), wk = 0.0052083 k( 9) = ( 0.0000000 0.1261461 0.6555579), wk = 0.0052083 k( 10) = ( 0.0000000 0.1261461 -0.5910037), wk = 0.0052083 k( 11) = ( 0.0000000 0.1261461 -0.4129234), wk = 0.0052083 k( 12) = ( 0.0000000 0.1261461 -0.2348432), wk = 0.0052083 k( 13) = ( 0.0000000 0.1261461 -0.0567630), wk = 0.0052083 k( 14) = ( 0.0000000 0.2522922 0.2426345), wk = 0.0052083 k( 15) = ( 0.0000000 0.2522922 0.4207147), wk = 0.0052083 k( 16) = ( 0.0000000 0.2522922 0.5987950), wk = 0.0052083 k( 17) = ( 0.0000000 0.2522922 0.7768752), wk = 0.0052083 k( 18) = ( 0.0000000 0.2522922 -0.4696864), wk = 0.0052083 k( 19) = ( 0.0000000 0.2522922 -0.2916062), wk = 0.0052083 k( 20) = ( 0.0000000 0.2522922 -0.1135259), wk = 0.0052083 k( 21) = ( 0.0000000 0.2522922 0.0645543), wk = 0.0052083 k( 22) = ( 0.0000000 0.3784384 0.3639518), wk = 0.0052083 k( 23) = ( 0.0000000 0.3784384 0.5420320), wk = 0.0052083 k( 24) = ( 0.0000000 0.3784384 0.7201122), wk = 0.0052083 k( 25) = ( 0.0000000 0.3784384 0.8981924), wk = 0.0052083 k( 26) = ( 0.0000000 0.3784384 -0.3483691), wk = 0.0052083 k( 27) = ( 0.0000000 0.3784384 -0.1702889), wk = 0.0052083 k( 28) = ( 0.0000000 0.3784384 0.0077913), wk = 0.0052083 k( 29) = ( 0.0000000 0.3784384 0.1858715), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5045845 -0.4852690), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5045845 -0.3071888), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5045845 -0.1291086), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5045845 0.0489717), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5045845 -1.1975899), wk = 0.0026042 k( 35) = ( 0.1666667 0.0226213 0.0756840), wk = 0.0052083 k( 36) = ( 0.1666667 0.0226213 0.2537642), wk = 0.0052083 k( 37) = ( 0.1666667 0.0226213 0.4318444), wk = 0.0052083 k( 38) = ( 0.1666667 0.0226213 0.6099246), wk = 0.0052083 k( 39) = ( 0.1666667 0.0226213 -0.6366369), wk = 0.0052083 k( 40) = ( 0.1666667 0.0226213 -0.4585567), wk = 0.0052083 k( 41) = ( 0.1666667 0.0226213 -0.2804765), wk = 0.0052083 k( 42) = ( 0.1666667 0.0226213 -0.1023963), wk = 0.0052083 k( 43) = ( 0.1666667 0.1487674 0.1970012), wk = 0.0052083 k( 44) = ( 0.1666667 0.1487674 0.3750814), wk = 0.0052083 k( 45) = ( 0.1666667 0.1487674 0.5531617), wk = 0.0052083 k( 46) = ( 0.1666667 0.1487674 0.7312419), wk = 0.0052083 k( 47) = ( 0.1666667 0.1487674 -0.5153197), wk = 0.0052083 k( 48) = ( 0.1666667 0.1487674 -0.3372395), wk = 0.0052083 k( 49) = ( 0.1666667 0.1487674 -0.1591592), wk = 0.0052083 k( 50) = ( 0.1666667 0.1487674 0.0189210), wk = 0.0052083 k( 51) = ( 0.1666667 0.2749135 0.3183185), wk = 0.0052083 k( 52) = ( 0.1666667 0.2749135 0.4963987), wk = 0.0052083 k( 53) = ( 0.1666667 0.2749135 0.6744789), wk = 0.0052083 k( 54) = ( 0.1666667 0.2749135 0.8525592), wk = 0.0052083 k( 55) = ( 0.1666667 0.2749135 -0.3940024), wk = 0.0052083 k( 56) = ( 0.1666667 0.2749135 -0.2159222), wk = 0.0052083 k( 57) = ( 0.1666667 0.2749135 -0.0378420), wk = 0.0052083 k( 58) = ( 0.1666667 0.2749135 0.1402382), wk = 0.0052083 k( 59) = ( 0.1666667 0.4010596 0.4396357), wk = 0.0052083 k( 60) = ( 0.1666667 0.4010596 0.6177160), wk = 0.0052083 k( 61) = ( 0.1666667 0.4010596 0.7957962), wk = 0.0052083 k( 62) = ( 0.1666667 0.4010596 0.9738764), wk = 0.0052083 k( 63) = ( 0.1666667 0.4010596 -0.2726852), wk = 0.0052083 k( 64) = ( 0.1666667 0.4010596 -0.0946050), wk = 0.0052083 k( 65) = ( 0.1666667 0.4010596 0.0834753), wk = 0.0052083 k( 66) = ( 0.1666667 0.4010596 0.2615555), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4819632 -0.4095851), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4819632 -0.2315048), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4819632 -0.0534246), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4819632 0.1246556), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4819632 -1.1219060), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4819632 -0.9438257), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4819632 -0.7657455), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4819632 -0.5876653), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3558171 -0.2882678), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3558171 -0.1101876), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3558171 0.0678926), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3558171 0.2459729), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3558171 -1.0005887), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3558171 -0.8225085), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3558171 -0.6444283), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3558171 -0.4663480), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2296710 -0.1669506), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2296710 0.0111297), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2296710 0.1892099), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2296710 0.3672901), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2296710 -0.8792715), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2296710 -0.7011912), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2296710 -0.5231110), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2296710 -0.3450308), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1035249 -0.0456333), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1035249 0.1324469), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1035249 0.3105272), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1035249 0.4886074), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1035249 -0.7579542), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1035249 -0.5798740), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1035249 -0.4017937), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1035249 -0.2237135), wk = 0.0052083 k( 99) = ( 0.3333333 0.0452425 0.1513679), wk = 0.0052083 k( 100) = ( 0.3333333 0.0452425 0.3294481), wk = 0.0052083 k( 101) = ( 0.3333333 0.0452425 0.5075284), wk = 0.0052083 k( 102) = ( 0.3333333 0.0452425 0.6856086), wk = 0.0052083 k( 103) = ( 0.3333333 0.0452425 -0.5609530), wk = 0.0052083 k( 104) = ( 0.3333333 0.0452425 -0.3828728), wk = 0.0052083 k( 105) = ( 0.3333333 0.0452425 -0.2047925), wk = 0.0052083 k( 106) = ( 0.3333333 0.0452425 -0.0267123), wk = 0.0052083 k( 107) = ( 0.3333333 0.1713886 0.2726852), wk = 0.0052083 k( 108) = ( 0.3333333 0.1713886 0.4507654), wk = 0.0052083 k( 109) = ( 0.3333333 0.1713886 0.6288456), wk = 0.0052083 k( 110) = ( 0.3333333 0.1713886 0.8069259), wk = 0.0052083 k( 111) = ( 0.3333333 0.1713886 -0.4396357), wk = 0.0052083 k( 112) = ( 0.3333333 0.1713886 -0.2615555), wk = 0.0052083 k( 113) = ( 0.3333333 0.1713886 -0.0834753), wk = 0.0052083 k( 114) = ( 0.3333333 0.1713886 0.0946050), wk = 0.0052083 k( 115) = ( 0.3333333 0.2975347 0.3940024), wk = 0.0052083 k( 116) = ( 0.3333333 0.2975347 0.5720827), wk = 0.0052083 k( 117) = ( 0.3333333 0.2975347 0.7501629), wk = 0.0052083 k( 118) = ( 0.3333333 0.2975347 0.9282431), wk = 0.0052083 k( 119) = ( 0.3333333 0.2975347 -0.3183185), wk = 0.0052083 k( 120) = ( 0.3333333 0.2975347 -0.1402382), wk = 0.0052083 k( 121) = ( 0.3333333 0.2975347 0.0378420), wk = 0.0052083 k( 122) = ( 0.3333333 0.2975347 0.2159222), wk = 0.0052083 k( 123) = ( 0.3333333 0.4236809 0.5153197), wk = 0.0052083 k( 124) = ( 0.3333333 0.4236809 0.6933999), wk = 0.0052083 k( 125) = ( 0.3333333 0.4236809 0.8714801), wk = 0.0052083 k( 126) = ( 0.3333333 0.4236809 1.0495604), wk = 0.0052083 k( 127) = ( 0.3333333 0.4236809 -0.1970012), wk = 0.0052083 k( 128) = ( 0.3333333 0.4236809 -0.0189210), wk = 0.0052083 k( 129) = ( 0.3333333 0.4236809 0.1591592), wk = 0.0052083 k( 130) = ( 0.3333333 0.4236809 0.3372395), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4593420 -0.3339011), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4593420 -0.1558209), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4593420 0.0222594), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4593420 0.2003396), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4593420 -1.0462220), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4593420 -0.8681418), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4593420 -0.6900616), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4593420 -0.5119813), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3331958 -0.2125838), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3331958 -0.0345036), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3331958 0.1435766), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3331958 0.3216568), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3331958 -0.9249048), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3331958 -0.7468245), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3331958 -0.5687443), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3331958 -0.3906641), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2070497 -0.0912666), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2070497 0.0868136), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2070497 0.2648939), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2070497 0.4429741), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2070497 -0.8035875), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2070497 -0.6255073), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2070497 -0.4474270), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2070497 -0.2693468), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0809036 0.0300507), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0809036 0.2081309), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0809036 0.3862111), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0809036 0.5642913), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0809036 -0.6822702), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0809036 -0.5041900), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0809036 -0.3261098), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0809036 -0.1480296), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0678638 -0.2270519), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0678638 -0.0489717), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0678638 0.1291086), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0678638 0.3071888), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0678638 -0.9393728), wk = 0.0026042 k( 168) = ( -0.5000000 0.0582824 -0.1057346), wk = 0.0052083 k( 169) = ( -0.5000000 0.0582824 0.0723456), wk = 0.0052083 k( 170) = ( -0.5000000 0.0582824 0.2504258), wk = 0.0052083 k( 171) = ( -0.5000000 0.0582824 0.4285061), wk = 0.0052083 k( 172) = ( -0.5000000 0.0582824 -0.8180555), wk = 0.0052083 k( 173) = ( -0.5000000 0.0582824 -0.6399753), wk = 0.0052083 k( 174) = ( -0.5000000 0.0582824 -0.4618951), wk = 0.0052083 k( 175) = ( -0.5000000 0.0582824 -0.2838149), wk = 0.0052083 k( 176) = ( -0.5000000 0.1844285 0.0155826), wk = 0.0052083 k( 177) = ( -0.5000000 0.1844285 0.1936629), wk = 0.0052083 k( 178) = ( -0.5000000 0.1844285 0.3717431), wk = 0.0052083 k( 179) = ( -0.5000000 0.1844285 0.5498233), wk = 0.0052083 k( 180) = ( -0.5000000 0.1844285 -0.6967383), wk = 0.0052083 k( 181) = ( -0.5000000 0.1844285 -0.5186581), wk = 0.0052083 k( 182) = ( -0.5000000 0.1844285 -0.3405778), wk = 0.0052083 k( 183) = ( -0.5000000 0.1844285 -0.1624976), wk = 0.0052083 k( 184) = ( -0.5000000 0.3105746 0.1368999), wk = 0.0052083 k( 185) = ( -0.5000000 0.3105746 0.3149801), wk = 0.0052083 k( 186) = ( -0.5000000 0.3105746 0.4930603), wk = 0.0052083 k( 187) = ( -0.5000000 0.3105746 0.6711406), wk = 0.0052083 k( 188) = ( -0.5000000 0.3105746 -0.5754210), wk = 0.0052083 k( 189) = ( -0.5000000 0.3105746 -0.3973408), wk = 0.0052083 k( 190) = ( -0.5000000 0.3105746 -0.2192606), wk = 0.0052083 k( 191) = ( -0.5000000 0.3105746 -0.0411803), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5724482 -0.7123209), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5724482 -0.5342407), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5724482 -0.3561605), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5724482 -0.1780802), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5724482 -1.4246418), 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: 37041 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27759 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 ( 771) G-vector shells 0.01 Mb ( 722) 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= -0.000005 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 98.0 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 135.6 secs total energy = -182.51537444 Ry Harris-Foulkes estimate = -182.67888591 Ry estimated scf accuracy < 0.43159981 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 1.6 total cpu time spent up to now is 154.5 secs total energy = -182.51874962 Ry Harris-Foulkes estimate = -182.55175641 Ry estimated scf accuracy < 0.08082540 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 3.4 total cpu time spent up to now is 182.8 secs total energy = -182.54521336 Ry Harris-Foulkes estimate = -182.56432324 Ry estimated scf accuracy < 0.03784156 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 3.3 total cpu time spent up to now is 208.7 secs total energy = -182.55077609 Ry Harris-Foulkes estimate = -182.56083202 Ry estimated scf accuracy < 0.02086445 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-05, avg # of iterations = 3.8 total cpu time spent up to now is 231.9 secs total energy = -182.55560243 Ry Harris-Foulkes estimate = -182.55618678 Ry estimated scf accuracy < 0.00236748 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-06, avg # of iterations = 3.5 total cpu time spent up to now is 259.7 secs total energy = -182.55599345 Ry Harris-Foulkes estimate = -182.55627030 Ry estimated scf accuracy < 0.00070685 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 3.3 total cpu time spent up to now is 284.1 secs total energy = -182.55617467 Ry Harris-Foulkes estimate = -182.55617251 Ry estimated scf accuracy < 0.00001237 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 313.3 secs total energy = -182.55619191 Ry Harris-Foulkes estimate = -182.55619225 Ry estimated scf accuracy < 0.00000514 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 330.8 secs total energy = -182.55619138 Ry Harris-Foulkes estimate = -182.55619209 Ry estimated scf accuracy < 0.00000225 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 356.2 secs total energy = -182.55619193 Ry Harris-Foulkes estimate = -182.55619194 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 2.6 total cpu time spent up to now is 379.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3477 PWs) bands (ev): -47.9547 -47.9547 -23.0209 -23.0209 -20.0040 -20.0040 -19.8370 -19.8370 -19.8065 -19.8065 -18.3105 -18.3105 -7.8625 -7.8625 -4.9837 -4.9837 -4.5889 -4.5889 -4.5763 -4.5763 -0.4112 -0.4112 0.4342 0.4342 1.5311 1.5311 4.9648 4.9648 7.5913 7.5913 12.5159 12.5159 13.7237 13.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1781 ( 3493 PWs) bands (ev): -47.9546 -47.9546 -23.0139 -23.0139 -20.0029 -20.0012 -19.8348 -19.8334 -19.8095 -19.8069 -18.3250 -18.3247 -7.8333 -7.8332 -5.0745 -5.0702 -4.7047 -4.6981 -4.4559 -4.4468 -0.4530 -0.4527 0.3921 0.3936 1.6158 1.6195 4.9125 4.9139 7.8707 7.8730 12.5232 12.5281 13.4937 13.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3562 ( 3480 PWs) bands (ev): -47.9542 -47.9542 -22.9947 -22.9946 -20.0052 -20.0012 -19.8357 -19.8344 -19.8150 -19.8100 -18.3443 -18.3439 -7.7754 -7.7754 -5.2055 -5.2009 -4.8274 -4.8270 -4.3706 -4.3643 -0.5823 -0.5817 0.3370 0.3388 1.8097 1.8145 4.8307 4.8323 8.6061 8.6092 12.4229 12.4300 13.0211 13.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5342 ( 3469 PWs) bands (ev): -47.9538 -47.9538 -22.9719 -22.9718 -20.0160 -20.0115 -19.8508 -19.8486 -19.8167 -19.8139 -18.3417 -18.3413 -7.7368 -7.7368 -5.2862 -5.2832 -4.9004 -4.8984 -4.3714 -4.3676 -0.7499 -0.7489 0.3337 0.3353 1.9949 1.9980 4.7960 4.7969 9.5729 9.5757 12.0823 12.0831 12.2474 12.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7123 ( 3460 PWs) bands (ev): -47.9536 -47.9536 -22.9613 -22.9613 -20.0216 -20.0216 -19.8588 -19.8588 -19.8161 -19.8161 -18.3342 -18.3342 -7.7266 -7.7266 -5.3130 -5.3130 -4.9096 -4.9096 -4.3901 -4.3901 -0.8279 -0.8279 0.3445 0.3445 2.0717 2.0717 4.7932 4.7932 10.2553 10.2553 11.4679 11.4679 12.1105 12.1105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261 0.1213 ( 3491 PWs) bands (ev): -47.9546 -47.9546 -23.0145 -23.0145 -20.0040 -20.0029 -19.8368 -19.8359 -19.8081 -19.8062 -18.3178 -18.3178 -7.8715 -7.8714 -4.9632 -4.9632 -4.7533 -4.7432 -4.5047 -4.4938 -0.4481 -0.4476 0.4698 0.4705 1.6086 1.6095 4.9021 4.9035 7.8137 7.8155 12.3106 12.3112 13.9519 13.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261 0.2994 ( 3479 PWs) bands (ev): -47.9542 -47.9542 -22.9998 -22.9998 -20.0035 -20.0008 -19.8349 -19.8333 -19.8119 -19.8081 -18.3350 -18.3348 -7.8390 -7.8389 -5.0756 -5.0703 -4.8632 -4.8612 -4.4321 -4.4243 -0.5595 -0.5589 0.4693 0.4704 1.7549 1.7576 4.7658 4.7677 8.4238 8.4265 12.2797 12.2834 13.4820 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261 0.4775 ( 3479 PWs) bands (ev): -47.9538 -47.9538 -22.9788 -22.9787 -20.0101 -20.0058 -19.8436 -19.8409 -19.8149 -19.8117 -18.3435 -18.3431 -7.7905 -7.7904 -5.2361 -5.2317 -4.8976 -4.8954 -4.3970 -4.3919 -0.7009 -0.7004 0.4384 0.4389 1.9346 1.9368 4.7154 4.7173 9.3453 9.3479 12.1053 12.1091 12.5064 12.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261 0.6556 ( 3477 PWs) bands (ev): -47.9536 -47.9536 -22.9636 -22.9636 -20.0197 -20.0169 -19.8571 -19.8536 -19.8156 -19.8146 -18.3382 -18.3378 -7.7558 -7.7557 -5.2992 -5.2972 -4.9054 -4.9037 -4.4042 -4.4020 -0.7939 -0.7927 0.3949 0.3961 2.0562 2.0566 4.7649 4.7666 10.2249 10.2266 11.5388 11.5419 11.9770 11.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261-0.5910 ( 3487 PWs) bands (ev): -47.9538 -47.9538 -22.9669 -22.9668 -20.0193 -20.0147 -19.8559 -19.8518 -19.8163 -19.8138 -18.3441 -18.3436 -7.7358 -7.7357 -5.2892 -5.2872 -4.9078 -4.9046 -4.3804 -4.3776 -0.7513 -0.7490 0.3217 0.3246 2.0512 2.0547 4.8523 4.8538 9.8936 9.8961 11.6115 11.6136 12.0568 12.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261-0.4129 ( 3475 PWs) bands (ev): -47.9541 -47.9541 -22.9865 -22.9865 -20.0076 -20.0022 -19.8391 -19.8365 -19.8157 -19.8106 -18.3580 -18.3574 -7.7406 -7.7406 -5.2729 -5.2692 -4.8355 -4.8333 -4.3383 -4.3334 -0.5904 -0.5878 0.2555 0.2591 1.9150 1.9205 4.9321 4.9335 8.9289 8.9322 11.8430 11.8472 12.5847 12.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261-0.2348 ( 3477 PWs) bands (ev): -47.9545 -47.9545 -23.0075 -23.0074 -20.0006 -19.9982 -19.8312 -19.8294 -19.8107 -19.8068 -18.3497 -18.3492 -7.7879 -7.7878 -5.2138 -5.2095 -4.6946 -4.6930 -4.3683 -4.3621 -0.4384 -0.4375 0.2763 0.2787 1.7225 1.7282 4.9947 4.9958 8.1236 8.1265 12.0509 12.0561 13.0313 13.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1261-0.0568 ( 3483 PWs) bands (ev): -47.9547 -47.9547 -23.0177 -23.0176 -20.0029 -20.0019 -19.8357 -19.8345 -19.8064 -19.8062 -18.3240 -18.3237 -7.8502 -7.8501 -5.0753 -5.0714 -4.5978 -4.5976 -4.5003 -4.4958 -0.3958 -0.3958 0.3865 0.3881 1.5911 1.5948 5.0032 5.0032 7.7037 7.7052 12.2548 12.2585 13.3637 13.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.2426 ( 3488 PWs) bands (ev): -47.9542 -47.9542 -22.9990 -22.9990 -20.0031 -20.0014 -19.8356 -19.8347 -19.8088 -19.8063 -18.3356 -18.3356 -7.8915 -7.8913 -4.9721 -4.9653 -4.9147 -4.9145 -4.4771 -4.4696 -0.5399 -0.5393 0.5687 0.5695 1.7863 1.7874 4.7806 4.7822 8.4310 8.4332 11.8807 11.8822 13.5285 13.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.4207 ( 3485 PWs) bands (ev): -47.9538 -47.9538 -22.9836 -22.9835 -20.0046 -20.0015 -19.8374 -19.8349 -19.8109 -19.8081 -18.3484 -18.3481 -7.8623 -7.8622 -5.1740 -5.1691 -4.8941 -4.8916 -4.4405 -4.4351 -0.6544 -0.6535 0.5842 0.5851 1.9166 1.9176 4.6742 4.6761 9.2361 9.2383 11.6556 11.6582 12.8102 12.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.5988 ( 3483 PWs) bands (ev): -47.9536 -47.9536 -22.9692 -22.9691 -20.0127 -20.0088 -19.8493 -19.8442 -19.8129 -19.8112 -18.3476 -18.3471 -7.8241 -7.8239 -5.2619 -5.2588 -4.9014 -4.8984 -4.4285 -4.4250 -0.7277 -0.7263 0.5265 0.5281 2.0274 2.0280 4.7131 4.7156 10.1498 10.1516 11.2397 11.2416 12.1707 12.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.7769 ( 3484 PWs) bands (ev): -47.9537 -47.9537 -22.9667 -22.9667 -20.0176 -20.0126 -19.8551 -19.8491 -19.8141 -19.8117 -18.3493 -18.3486 -7.7869 -7.7866 -5.2544 -5.2516 -4.9127 -4.9085 -4.4100 -4.4079 -0.7022 -0.6996 0.4068 0.4099 2.0674 2.0704 4.8512 4.8539 10.2870 10.2893 10.9125 10.9140 12.0543 12.0564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523-0.4697 ( 3486 PWs) bands (ev): -47.9541 -47.9541 -22.9802 -22.9801 -20.0095 -20.0031 -19.8433 -19.8383 -19.8140 -19.8095 -18.3682 -18.3673 -7.7568 -7.7567 -5.2672 -5.2642 -4.8563 -4.8522 -4.3508 -4.3475 -0.5662 -0.5626 0.2659 0.2701 2.0043 2.0092 5.0037 5.0059 9.3728 9.3757 10.8755 10.8774 12.5849 12.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523-0.2916 ( 3480 PWs) bands (ev): -47.9544 -47.9544 -22.9990 -22.9989 -19.9990 -19.9955 -19.8287 -19.8261 -19.8109 -19.8059 -18.3778 -18.3773 -7.7644 -7.7644 -5.2871 -5.2838 -4.7231 -4.7218 -4.3180 -4.3135 -0.4111 -0.4087 0.2030 0.2062 1.8634 1.8688 5.1005 5.1018 8.5329 8.5359 10.9959 10.9977 12.9299 12.9311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523-0.1135 ( 3484 PWs) bands (ev): -47.9546 -47.9546 -23.0099 -23.0098 -19.9992 -19.9977 -19.8309 -19.8294 -19.8057 -19.8053 -18.3565 -18.3560 -7.8217 -7.8215 -5.2055 -5.2017 -4.6372 -4.6371 -4.3821 -4.3774 -0.3597 -0.3597 0.2905 0.2922 1.7342 1.7388 5.0984 5.0985 8.0251 8.0275 11.3812 11.3833 13.0922 13.0949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.0646 ( 3482 PWs) bands (ev): -47.9545 -47.9545 -23.0089 -23.0089 -20.0038 -20.0020 -19.8370 -19.8353 -19.8070 -19.8051 -18.3327 -18.3323 -7.8802 -7.8800 -5.0454 -5.0417 -4.7254 -4.7209 -4.4718 -4.4647 -0.4247 -0.4246 0.4564 0.4573 1.7045 1.7070 4.9698 4.9710 7.9840 7.9861 11.8112 11.8137 13.3194 13.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3784 0.3640 ( 3486 PWs) bands (ev): -47.9538 -47.9538 -22.9834 -22.9834 -20.0020 -20.0008 -19.8350 -19.8347 -19.8074 -19.8059 -18.3535 -18.3535 -7.9093 -7.9092 -5.1597 -5.1565 -4.8674 -4.8673 -4.4755 -4.4718 -0.6334 -0.6330 0.6818 0.6823 1.9483 1.9490 4.6969 4.6978 9.3117 9.3135 11.2267 11.2283 12.8188 12.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3784 0.5420 ( 3502 PWs) bands (ev): -47.9536 -47.9536 -22.9747 -22.9746 -20.0053 -20.0025 -19.8402 -19.8365 -19.8088 -19.8073 -18.3571 -18.3568 -7.8897 -7.8895 -5.2358 -5.2335 -4.8771 -4.8741 -4.4576 -4.4545 -0.6842 -0.6833 0.6698 0.6708 2.0122 2.0127 4.6810 4.6828 10.1088 10.1102 10.7362 10.7383 12.5114 12.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3784 0.7201 ( 3488 PWs) bands (ev): -47.9537 -47.9537 -22.9716 -22.9715 -20.0117 -20.0073 -19.8488 -19.8429 -19.8108 -19.8088 -18.3542 -18.3536 -7.8573 -7.8570 -5.2030 -5.1998 -4.9172 -4.9125 -4.4345 -4.4321 -0.6525 -0.6508 0.5486 0.5508 2.0435 2.0454 4.8123 4.8151 10.1573 10.1585 10.7086 10.7106 12.2933 12.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3784 0.8982 ( 3482 PWs) bands (ev): -47.9541 -47.9541 -22.9794 -22.9793 -20.0095 -20.0033 -19.8446 -19.8388 -19.8112 -19.8076 -18.3688 -18.3680 -7.8113 -7.8111 -5.2116 -5.2082 -4.8762 -4.8712 -4.3802 -4.3788 -0.5317 -0.5287 0.3590 0.3623 2.0265 2.0295 5.0108 5.0136 9.6983 9.7001 10.2616 10.2632 12.7503 12.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3784-0.3484 ( 3477 PWs) bands (ev): -47.9544 -47.9544 -22.9934 -22.9933 -19.9988 -19.9944 -19.8291 -19.8258 -19.8095 -19.8046 -18.3927 -18.3921 -7.7765 -7.7764 -5.2896 -5.2878 -4.7482 -4.7459 -4.3169 -4.3148 -0.3851 -0.3822 0.2067 0.2099 1.9590 1.9625 5.1673 5.1690 9.0480 9.0503 10.0329 10.0339 13.0558 13.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3784-0.1703 ( 3472 PWs) bands (ev): -47.9545 -47.9545 -23.0020 -23.0020 -19.9950 -19.9940 -19.8253 -19.8244 -19.8046 -19.8041 -18.3893 -18.3890 -7.7948 -7.7947 -5.2836 -5.2814 -4.6758 -4.6758 -4.3183 -4.3155 -0.3253 -0.3252 0.2118 0.2128 1.8792 1.8822 5.1976 5.1977 8.5180 8.5204 10.3320 10.3320 13.1038 13.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3784 0.0078 ( 3472 PWs) bands (ev): -47.9544 -47.9544 -23.0004 -23.0004 -20.0023 -19.9989 -19.8352 -19.8323 -19.8067 -19.8040 -18.3607 -18.3601 -7.8565 -7.8563 -5.1626 -5.1596 -4.7343 -4.7330 -4.3935 -4.3897 -0.3957 -0.3947 0.3760 0.3769 1.8445 1.8466 5.0760 5.0773 8.3783 8.3805 10.9588 10.9601 13.0584 13.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3784 0.1859 ( 3485 PWs) bands (ev): -47.9541 -47.9541 -22.9927 -22.9927 -20.0046 -20.0023 -19.8388 -19.8364 -19.8076 -19.8055 -18.3459 -18.3455 -7.9037 -7.9035 -5.0439 -5.0389 -4.8836 -4.8802 -4.4610 -4.4563 -0.5245 -0.5242 0.5731 0.5733 1.8775 1.8787 4.8631 4.8646 8.6713 8.6735 11.4233 11.4252 13.2148 13.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5046-0.4853 ( 3488 PWs) bands (ev): -47.9536 -47.9536 -22.9769 -22.9769 -20.0012 -20.0012 -19.8349 -19.8349 -19.8059 -19.8059 -18.3609 -18.3609 -7.9160 -7.9160 -5.2323 -5.2323 -4.8481 -4.8481 -4.4769 -4.4769 -0.6719 -0.6719 0.7324 0.7324 2.0106 2.0106 4.6735 4.6735 10.1371 10.1371 10.4854 10.4854 12.5788 12.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5046-0.3072 ( 3482 PWs) bands (ev): -47.9538 -47.9538 -22.9785 -22.9785 -20.0051 -20.0026 -19.8405 -19.8370 -19.8076 -19.8065 -18.3560 -18.3556 -7.9069 -7.9067 -5.1718 -5.1694 -4.8876 -4.8839 -4.4635 -4.4608 -0.6318 -0.6311 0.6657 0.6666 1.9991 1.9999 4.7556 4.7573 9.6240 9.6256 10.9429 10.9444 12.6915 12.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5046-0.1291 ( 3477 PWs) bands (ev): -47.9541 -47.9541 -22.9846 -22.9845 -20.0074 -20.0028 -19.8426 -19.8379 -19.8086 -19.8060 -18.3596 -18.3590 -7.8710 -7.8708 -5.1306 -5.1264 -4.8872 -4.8821 -4.4144 -4.4118 -0.5175 -0.5159 0.4851 0.4867 1.9738 1.9749 4.9568 4.9591 9.1453 9.1473 10.8108 10.8125 12.9123 12.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5046 0.0490 ( 3480 PWs) bands (ev): -47.9544 -47.9544 -22.9940 -22.9939 -20.0002 -19.9958 -19.8320 -19.8285 -19.8076 -19.8038 -18.3856 -18.3849 -7.8144 -7.8143 -5.2448 -5.2431 -4.7521 -4.7497 -4.3416 -4.3404 -0.3783 -0.3762 0.2767 0.2788 1.9512 1.9519 5.1573 5.1590 8.9453 8.9471 10.0758 10.0770 13.1373 13.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5046-1.1976 ( 3472 PWs) bands (ev): -47.9545 -47.9545 -22.9988 -22.9988 -19.9929 -19.9929 -19.8226 -19.8226 -19.8039 -19.8039 -18.4029 -18.4029 -7.7842 -7.7842 -5.3061 -5.3061 -4.6915 -4.6915 -4.3012 -4.3012 -0.3114 -0.3114 0.1830 0.1830 1.9423 1.9423 5.2400 5.2400 8.9698 8.9698 9.6640 9.6640 13.1786 13.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0226 0.0757 ( 3487 PWs) bands (ev): -47.9547 -47.9547 -23.0154 -23.0153 -20.0019 -20.0006 -19.8344 -19.8330 -19.8062 -19.8059 -18.3335 -18.3331 -7.8417 -7.8416 -5.1219 -5.1178 -4.6094 -4.6092 -4.4571 -4.4522 -0.3851 -0.3850 0.3560 0.3578 1.6334 1.6377 5.0307 5.0307 7.7892 7.7912 12.0212 12.0249 13.2358 13.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0226 0.2538 ( 3482 PWs) bands (ev): -47.9545 -47.9545 -23.0047 -23.0046 -20.0000 -19.9972 -19.8302 -19.8282 -19.8109 -19.8067 -18.3596 -18.3591 -7.7765 -7.7764 -5.2469 -5.2428 -4.7022 -4.7014 -4.3452 -4.3396 -0.4303 -0.4288 0.2443 0.2470 1.7695 1.7754 5.0306 5.0316 8.2441 8.2472 11.7184 11.7222 12.9645 12.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0226 0.4318 ( 3478 PWs) bands (ev): -47.9541 -47.9541 -22.9840 -22.9839 -20.0084 -20.0025 -19.8407 -19.8372 -19.8154 -19.8104 -18.3622 -18.3615 -7.7403 -7.7402 -5.2783 -5.2749 -4.8423 -4.8394 -4.3383 -4.3338 -0.5856 -0.5826 0.2483 0.2523 1.9498 1.9552 4.9620 4.9636 9.0640 9.0672 11.5220 11.5251 12.5552 12.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0226 0.6099 ( 3489 PWs) bands (ev): -47.9538 -47.9538 -22.9662 -22.9661 -20.0193 -20.0146 -19.8563 -19.8515 -19.8158 -19.8133 -18.3457 -18.3451 -7.7482 -7.7480 -5.2811 -5.2789 -4.9090 -4.9054 -4.3898 -4.3873 -0.7385 -0.7359 0.3402 0.3434 2.0619 2.0652 4.8580 4.8600 10.0209 10.0233 11.3898 11.3918 12.0321 12.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0226-0.6366 ( 3481 PWs) bands (ev): -47.9536 -47.9536 -22.9653 -22.9652 -20.0177 -20.0143 -19.8551 -19.8507 -19.8149 -19.8136 -18.3409 -18.3405 -7.7761 -7.7759 -5.2883 -5.2858 -4.9039 -4.9017 -4.4121 -4.4093 -0.7720 -0.7707 0.4321 0.4336 2.0465 2.0470 4.7475 4.7497 10.2023 10.2042 11.5126 11.5153 11.9677 11.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0226-0.4586 ( 3480 PWs) bands (ev): -47.9538 -47.9538 -22.9808 -22.9807 -20.0081 -20.0041 -19.8413 -19.8384 -19.8138 -19.8105 -18.3449 -18.3446 -7.8147 -7.8146 -5.2131 -5.2084 -4.8987 -4.8962 -4.4104 -4.4050 -0.6830 -0.6822 0.4864 0.4871 1.9224 1.9241 4.6949 4.6969 9.2929 9.2954 11.9717 11.9750 12.6382 12.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0226-0.2805 ( 3477 PWs) bands (ev): -47.9542 -47.9542 -23.0003 -23.0002 -20.0032 -20.0008 -19.8349 -19.8335 -19.8107 -19.8074 -18.3340 -18.3339 -7.8596 -7.8595 -5.0289 -5.0234 -4.8849 -4.8827 -4.4515 -4.4435 -0.5523 -0.5516 0.5104 0.5114 1.7559 1.7578 4.7613 4.7631 8.4024 8.4049 12.1555 12.1581 13.5367 13.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0226-0.1024 ( 3492 PWs) bands (ev): -47.9546 -47.9546 -23.0132 -23.0132 -20.0041 -20.0030 -19.8371 -19.8361 -19.8077 -19.8058 -18.3205 -18.3204 -7.8782 -7.8781 -4.9739 -4.9719 -4.7477 -4.7387 -4.5036 -4.4935 -0.4420 -0.4415 0.4755 0.4762 1.6311 1.6325 4.9171 4.9184 7.8445 7.8464 12.1800 12.1813 13.7829 13.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488 0.1970 ( 3479 PWs) bands (ev): -47.9545 -47.9545 -23.0062 -23.0062 -20.0035 -20.0011 -19.8366 -19.8345 -19.8068 -19.8047 -18.3412 -18.3408 -7.8755 -7.8753 -5.0869 -5.0833 -4.7236 -4.7211 -4.4456 -4.4399 -0.4149 -0.4146 0.4348 0.4356 1.7501 1.7527 5.0040 5.0051 8.0918 8.0940 11.5590 11.5613 13.1686 13.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488 0.3751 ( 3478 PWs) bands (ev): -47.9541 -47.9541 -22.9899 -22.9899 -20.0059 -20.0012 -19.8396 -19.8352 -19.8115 -19.8072 -18.3543 -18.3537 -7.7962 -7.7960 -5.2158 -5.2119 -4.8470 -4.8439 -4.3723 -4.3679 -0.5574 -0.5560 0.3559 0.3574 1.9092 1.9123 4.9084 4.9106 8.8633 8.8662 11.4765 11.4798 13.0223 13.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488 0.5532 ( 3484 PWs) bands (ev): -47.9538 -47.9538 -22.9713 -22.9712 -20.0171 -20.0110 -19.8550 -19.8479 -19.8132 -19.8104 -18.3441 -18.3434 -7.7466 -7.7464 -5.3036 -5.3003 -4.8962 -4.8918 -4.3907 -4.3878 -0.7139 -0.7120 0.3365 0.3381 2.0433 2.0454 4.8277 4.8308 9.8516 9.8544 11.4919 11.4951 12.1772 12.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488 0.7312 ( 3481 PWs) bands (ev): -47.9536 -47.9536 -22.9642 -22.9642 -20.0224 -20.0168 -19.8616 -19.8539 -19.8131 -19.8116 -18.3357 -18.3350 -7.7408 -7.7406 -5.3329 -5.3302 -4.8922 -4.8886 -4.4166 -4.4152 -0.7764 -0.7747 0.3573 0.3582 2.0842 2.0844 4.7842 4.7875 10.4794 10.4821 11.4358 11.4374 11.6925 11.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488-0.5153 ( 3484 PWs) bands (ev): -47.9538 -47.9538 -22.9746 -22.9746 -20.0139 -20.0083 -19.8510 -19.8445 -19.8127 -19.8098 -18.3448 -18.3442 -7.7728 -7.7726 -5.2738 -5.2701 -4.9026 -4.8983 -4.3952 -4.3915 -0.7013 -0.7000 0.3909 0.3917 2.0127 2.0144 4.7921 4.7950 9.6520 9.6546 11.6190 11.6227 12.3639 12.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488-0.3372 ( 3474 PWs) bands (ev): -47.9541 -47.9541 -22.9934 -22.9933 -20.0048 -20.0012 -19.8382 -19.8349 -19.8101 -19.8066 -18.3473 -18.3468 -7.8395 -7.8394 -5.1399 -5.1354 -4.8575 -4.8549 -4.4086 -4.4035 -0.5484 -0.5478 0.4473 0.4480 1.8659 1.8684 4.8624 4.8643 8.6853 8.6879 11.6499 11.6532 13.2007 13.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488-0.1592 ( 3481 PWs) bands (ev): -47.9545 -47.9545 -23.0077 -23.0077 -20.0049 -20.0034 -19.8386 -19.8373 -19.8061 -19.8046 -18.3305 -18.3303 -7.9100 -7.9099 -4.9871 -4.9842 -4.7464 -4.7409 -4.5029 -4.4955 -0.4152 -0.4151 0.5111 0.5116 1.7180 1.7196 4.9774 4.9785 7.9820 7.9839 11.6928 11.6944 13.2531 13.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1488 0.0189 ( 3473 PWs) bands (ev): -47.9546 -47.9546 -23.0123 -23.0123 -20.0061 -20.0055 -19.8401 -19.8394 -19.8044 -19.8042 -18.3235 -18.3234 -7.9282 -7.9281 -4.9573 -4.9556 -4.6262 -4.6261 -4.5808 -4.5791 -0.3625 -0.3625 0.5130 0.5133 1.6650 1.6658 5.0482 5.0482 7.7560 7.7565 11.6807 11.6814 13.1578 13.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749 0.3183 ( 3483 PWs) bands (ev): -47.9541 -47.9541 -22.9900 -22.9900 -20.0055 -20.0025 -19.8402 -19.8370 -19.8077 -19.8056 -18.3505 -18.3500 -7.8973 -7.8971 -5.0727 -5.0680 -4.8841 -4.8799 -4.4453 -4.4414 -0.5208 -0.5201 0.5521 0.5526 1.9117 1.9127 4.8962 4.8979 8.8049 8.8071 11.2386 11.2405 13.0692 13.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749 0.4964 ( 3485 PWs) bands (ev): -47.9538 -47.9538 -22.9754 -22.9754 -20.0121 -20.0066 -19.8496 -19.8425 -19.8104 -19.8078 -18.3483 -18.3476 -7.8100 -7.8098 -5.2438 -5.2399 -4.9140 -4.9088 -4.4116 -4.4083 -0.6751 -0.6737 0.4594 0.4603 2.0264 2.0271 4.7944 4.7976 9.7468 9.7490 11.2295 11.2325 12.5267 12.5295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749 0.6745 ( 3489 PWs) bands (ev): -47.9536 -47.9536 -22.9661 -22.9660 -20.0212 -20.0145 -19.8610 -19.8518 -19.8113 -19.8095 -18.3375 -18.3366 -7.7554 -7.7551 -5.3324 -5.3294 -4.8898 -4.8854 -4.4274 -4.4254 -0.7499 -0.7479 0.3797 0.3807 2.0874 2.0876 4.7765 4.7804 10.6372 10.6398 11.1396 11.1425 11.7563 11.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749 0.8526 ( 3490 PWs) bands (ev): -47.9538 -47.9538 -22.9707 -22.9707 -20.0180 -20.0110 -19.8570 -19.8481 -19.8115 -19.8087 -18.3453 -18.3444 -7.7501 -7.7498 -5.3148 -5.3113 -4.8910 -4.8860 -4.4016 -4.3996 -0.6943 -0.6920 0.3347 0.3363 2.0677 2.0687 4.8423 4.8460 10.1328 10.1354 11.0526 11.0555 12.1809 12.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749-0.3940 ( 3479 PWs) bands (ev): -47.9541 -47.9541 -22.9857 -22.9857 -20.0070 -20.0016 -19.8420 -19.8364 -19.8101 -19.8062 -18.3618 -18.3610 -7.8027 -7.8025 -5.2257 -5.2221 -4.8599 -4.8555 -4.3720 -4.3691 -0.5406 -0.5386 0.3551 0.3568 1.9740 1.9754 4.9607 4.9634 9.1614 9.1638 10.8835 10.8856 13.0865 13.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749-0.2159 ( 3471 PWs) bands (ev): -47.9544 -47.9544 -22.9990 -22.9990 -20.0044 -20.0009 -19.8380 -19.8350 -19.8059 -19.8039 -18.3559 -18.3554 -7.8974 -7.8972 -5.0999 -5.0970 -4.7469 -4.7456 -4.4301 -4.4267 -0.3842 -0.3834 0.4519 0.4526 1.8499 1.8510 5.0793 5.0805 8.3619 8.3639 10.9245 10.9256 12.9086 12.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749-0.0378 ( 3464 PWs) bands (ev): -47.9546 -47.9546 -23.0037 -23.0037 -20.0085 -20.0066 -19.8428 -19.8411 -19.8038 -19.8034 -18.3368 -18.3365 -7.9720 -7.9719 -4.9551 -4.9530 -4.6649 -4.6648 -4.5600 -4.5578 -0.3195 -0.3195 0.5685 0.5687 1.7707 1.7710 5.1252 5.1252 7.9735 7.9742 11.1499 11.1505 12.5617 12.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2749 0.1402 ( 3482 PWs) bands (ev): -47.9544 -47.9544 -23.0003 -23.0003 -20.0075 -20.0066 -19.8420 -19.8412 -19.8048 -19.8041 -18.3368 -18.3367 -7.9700 -7.9698 -4.9157 -4.9142 -4.7825 -4.7779 -4.5399 -4.5343 -0.3774 -0.3772 0.6093 0.6094 1.7998 1.8005 5.0411 5.0418 8.1430 8.1445 11.2659 11.2664 12.6626 12.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011 0.4396 ( 3492 PWs) bands (ev): -47.9538 -47.9538 -22.9762 -22.9762 -20.0072 -20.0039 -19.8432 -19.8387 -19.8086 -19.8071 -18.3559 -18.3554 -7.8947 -7.8945 -5.1789 -5.1763 -4.9012 -4.8968 -4.4532 -4.4505 -0.6356 -0.6346 0.6350 0.6363 2.0152 2.0163 4.7759 4.7780 9.7810 9.7825 10.8684 10.8701 12.5741 12.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011 0.6177 ( 3492 PWs) bands (ev): -47.9536 -47.9536 -22.9697 -22.9697 -20.0147 -20.0091 -19.8535 -19.8455 -19.8102 -19.8084 -18.3451 -18.3443 -7.8106 -7.8103 -5.2798 -5.2768 -4.9112 -4.9064 -4.4293 -4.4262 -0.7258 -0.7245 0.4946 0.4956 2.0630 2.0634 4.7440 4.7475 10.4854 10.4866 10.7845 10.7880 12.2729 12.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011 0.7958 ( 3488 PWs) bands (ev): -47.9538 -47.9538 -22.9714 -22.9714 -20.0171 -20.0102 -19.8561 -19.8473 -19.8111 -19.8083 -18.3460 -18.3451 -7.7607 -7.7604 -5.3044 -5.3008 -4.8954 -4.8902 -4.4039 -4.4018 -0.6882 -0.6860 0.3549 0.3564 2.0649 2.0655 4.8370 4.8408 10.1111 10.1134 11.0236 11.0267 12.2313 12.2326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011 0.9739 ( 3479 PWs) bands (ev): -47.9541 -47.9541 -22.9819 -22.9819 -20.0083 -20.0018 -19.8437 -19.8370 -19.8109 -19.8065 -18.3690 -18.3681 -7.7699 -7.7697 -5.2752 -5.2720 -4.8552 -4.8504 -4.3563 -4.3550 -0.5408 -0.5378 0.2850 0.2877 2.0225 2.0238 5.0042 5.0073 9.6316 9.6335 10.3063 10.3081 13.0275 13.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011-0.2727 ( 3485 PWs) bands (ev): -47.9544 -47.9544 -22.9922 -22.9921 -20.0025 -19.9974 -19.8349 -19.8310 -19.8073 -19.8042 -18.3820 -18.3813 -7.8489 -7.8487 -5.1955 -5.1938 -4.7621 -4.7597 -4.3681 -4.3671 -0.3682 -0.3662 0.3361 0.3384 1.9543 1.9561 5.1620 5.1636 8.9409 8.9425 10.0799 10.0813 12.9730 12.9780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011-0.0946 ( 3456 PWs) bands (ev): -47.9545 -47.9545 -22.9945 -22.9945 -20.0075 -20.0024 -19.8415 -19.8370 -19.8048 -19.8037 -18.3657 -18.3650 -7.9535 -7.9533 -5.0561 -5.0547 -4.7031 -4.7031 -4.4631 -4.4617 -0.2824 -0.2824 0.4979 0.4996 1.8944 1.8962 5.2197 5.2197 8.4515 8.4525 10.3383 10.3390 12.4917 12.4965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011 0.0835 ( 3464 PWs) bands (ev): -47.9544 -47.9544 -22.9905 -22.9905 -20.0108 -20.0085 -19.8455 -19.8436 -19.8055 -19.8050 -18.3490 -18.3487 -8.0080 -8.0078 -4.9117 -4.9096 -4.7983 -4.7965 -4.5397 -4.5372 -0.3356 -0.3350 0.6678 0.6689 1.8849 1.8860 5.1208 5.1214 8.4569 8.4581 10.8103 10.8106 12.1571 12.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4011 0.2616 ( 3485 PWs) bands (ev): -47.9541 -47.9541 -22.9841 -22.9841 -20.0068 -20.0059 -19.8418 -19.8409 -19.8068 -19.8064 -18.3528 -18.3527 -7.9783 -7.9780 -5.0038 -5.0015 -4.8610 -4.8593 -4.5167 -4.5147 -0.4775 -0.4767 0.7149 0.7156 1.9405 1.9415 4.9280 4.9285 8.9607 8.9622 10.9822 10.9826 12.5112 12.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.4096 ( 3488 PWs) bands (ev): -47.9536 -47.9536 -22.9731 -22.9730 -20.0075 -20.0041 -19.8430 -19.8384 -19.8102 -19.8085 -18.3543 -18.3539 -7.8707 -7.8705 -5.2410 -5.2383 -4.8891 -4.8858 -4.4471 -4.4436 -0.6947 -0.6936 0.6268 0.6281 2.0152 2.0157 4.6885 4.6907 10.1128 10.1143 10.8919 10.8941 12.4279 12.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.2315 ( 3483 PWs) bands (ev): -47.9538 -47.9538 -22.9763 -22.9762 -20.0119 -20.0066 -19.8488 -19.8424 -19.8115 -19.8087 -18.3465 -18.3458 -7.7979 -7.7977 -5.2499 -5.2459 -4.9087 -4.9041 -4.4048 -4.4010 -0.6859 -0.6847 0.4399 0.4405 2.0063 2.0075 4.7787 4.7816 9.6126 9.6151 11.4911 11.4945 12.5212 12.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.0534 ( 3480 PWs) bands (ev): -47.9541 -47.9541 -22.9842 -22.9841 -20.0077 -20.0017 -19.8422 -19.8364 -19.8122 -19.8075 -18.3649 -18.3640 -7.7595 -7.7594 -5.2777 -5.2744 -4.8472 -4.8431 -4.3492 -4.3461 -0.5570 -0.5543 0.2744 0.2771 1.9840 1.9871 4.9777 4.9803 9.2430 9.2458 10.9059 10.9080 12.8992 12.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820 0.1247 ( 3475 PWs) bands (ev): -47.9544 -47.9544 -22.9912 -22.9911 -20.0003 -19.9949 -19.8305 -19.8271 -19.8098 -19.8054 -18.3933 -18.3927 -7.7899 -7.7897 -5.2656 -5.2637 -4.7559 -4.7536 -4.3291 -4.3268 -0.3793 -0.3762 0.2247 0.2286 1.9684 1.9731 5.1781 5.1797 9.1087 9.1110 10.0088 10.0097 12.8596 12.8624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-1.1219 ( 3474 PWs) bands (ev): -47.9545 -47.9545 -22.9902 -22.9901 -20.0036 -19.9965 -19.8358 -19.8297 -19.8066 -19.8050 -18.3933 -18.3926 -7.8843 -7.8840 -5.1571 -5.1565 -4.7190 -4.7190 -4.3903 -4.3891 -0.2717 -0.2717 0.3407 0.3439 1.9670 1.9721 5.2746 5.2746 9.0701 9.0704 9.6510 9.6529 12.5612 12.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.9438 ( 3470 PWs) bands (ev): -47.9543 -47.9543 -22.9824 -22.9823 -20.0115 -20.0055 -19.8458 -19.8407 -19.8082 -19.8068 -18.3707 -18.3700 -7.9746 -7.9743 -5.0013 -4.9991 -4.8066 -4.8037 -4.4773 -4.4767 -0.3168 -0.3152 0.5734 0.5768 1.9693 1.9736 5.1957 5.1968 9.0298 9.0308 10.1162 10.1176 12.2604 12.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.7657 ( 3476 PWs) bands (ev): -47.9540 -47.9540 -22.9757 -22.9756 -20.0103 -20.0082 -19.8452 -19.8435 -19.8099 -19.8082 -18.3603 -18.3600 -7.9976 -7.9972 -5.0165 -5.0149 -4.8520 -4.8496 -4.5203 -4.5192 -0.4479 -0.4464 0.7459 0.7478 1.9781 1.9800 4.9792 4.9802 9.3741 9.3751 10.6936 10.6947 12.1307 12.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.5877 ( 3490 PWs) bands (ev): -47.9537 -47.9537 -22.9732 -22.9731 -20.0056 -20.0039 -19.8394 -19.8383 -19.8100 -19.8081 -18.3624 -18.3623 -7.9496 -7.9492 -5.1753 -5.1740 -4.8383 -4.8373 -4.4947 -4.4929 -0.5934 -0.5921 0.7519 0.7532 2.0007 2.0016 4.7674 4.7684 10.0132 10.0137 10.6532 10.6543 12.3799 12.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558-0.2883 ( 3479 PWs) bands (ev): -47.9538 -47.9538 -22.9824 -22.9824 -20.0062 -20.0026 -19.8392 -19.8363 -19.8124 -19.8093 -18.3466 -18.3463 -7.8392 -7.8391 -5.1912 -5.1864 -4.8982 -4.8956 -4.4251 -4.4197 -0.6672 -0.6663 0.5362 0.5371 1.9163 1.9176 4.6808 4.6829 9.2556 9.2579 11.8166 11.8196 12.7446 12.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558-0.1102 ( 3475 PWs) bands (ev): -47.9541 -47.9541 -22.9911 -22.9910 -20.0058 -20.0013 -19.8383 -19.8349 -19.8132 -19.8085 -18.3517 -18.3511 -7.7789 -7.7787 -5.2266 -5.2225 -4.8370 -4.8348 -4.3643 -4.3593 -0.5711 -0.5697 0.3300 0.3318 1.8787 1.8828 4.8875 4.8894 8.7785 8.7816 11.8115 11.8159 12.9295 12.9322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558 0.0679 ( 3477 PWs) bands (ev): -47.9544 -47.9544 -22.9968 -22.9967 -19.9993 -19.9950 -19.8279 -19.8255 -19.8122 -19.8069 -18.3832 -18.3827 -7.7533 -7.7532 -5.2968 -5.2935 -4.7286 -4.7272 -4.3103 -4.3056 -0.4098 -0.4067 0.1771 0.1813 1.8814 1.8879 5.1185 5.1197 8.6107 8.6139 10.9848 10.9867 12.7182 12.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558 0.2460 ( 3463 PWs) bands (ev): -47.9545 -47.9545 -22.9932 -22.9931 -19.9991 -19.9926 -19.8282 -19.8230 -19.8082 -19.8067 -18.4034 -18.4030 -7.7989 -7.7987 -5.2532 -5.2505 -4.7036 -4.7036 -4.3313 -4.3274 -0.2926 -0.2926 0.1843 0.1880 1.9367 1.9443 5.2544 5.2544 8.8018 8.8044 10.2615 10.2625 12.3349 12.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558-1.0006 ( 3479 PWs) bands (ev): -47.9543 -47.9543 -22.9809 -22.9807 -20.0085 -20.0004 -19.8412 -19.8345 -19.8110 -19.8088 -18.3891 -18.3883 -7.8879 -7.8876 -5.1099 -5.1076 -4.7954 -4.7929 -4.4151 -4.4122 -0.3367 -0.3335 0.3854 0.3908 2.0032 2.0104 5.2226 5.2237 9.3494 9.3511 9.9689 9.9704 12.0918 12.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558-0.8225 ( 3478 PWs) bands (ev): -47.9540 -47.9540 -22.9697 -22.9696 -20.0135 -20.0088 -19.8480 -19.8443 -19.8136 -19.8109 -18.3682 -18.3677 -7.9493 -7.9489 -5.0398 -5.0369 -4.8926 -4.8887 -4.4818 -4.4794 -0.4634 -0.4607 0.6256 0.6299 2.0217 2.0267 5.0247 5.0263 10.0015 10.0024 10.2507 10.2523 11.9951 11.9988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558-0.6444 ( 3476 PWs) bands (ev): -47.9537 -47.9537 -22.9682 -22.9680 -20.0084 -20.0059 -19.8418 -19.8402 -19.8138 -19.8107 -18.3641 -18.3639 -7.9480 -7.9475 -5.1795 -5.1770 -4.8361 -4.8352 -4.4929 -4.4896 -0.5803 -0.5784 0.7406 0.7428 1.9973 1.9989 4.7738 4.7754 10.3896 10.3903 10.6348 10.6369 12.0254 12.0274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3558-0.4663 ( 3481 PWs) bands (ev): -47.9536 -47.9536 -22.9741 -22.9740 -20.0044 -20.0016 -19.8358 -19.8350 -19.8121 -19.8091 -18.3597 -18.3596 -7.9015 -7.9012 -5.2341 -5.2303 -4.8495 -4.8488 -4.4649 -4.4602 -0.6591 -0.6576 0.6938 0.6954 1.9613 1.9615 4.6292 4.6309 9.9186 9.9195 11.1812 11.1828 12.3225 12.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2297-0.1670 ( 3483 PWs) bands (ev): -47.9542 -47.9542 -22.9987 -22.9986 -20.0040 -20.0008 -19.8350 -19.8334 -19.8131 -19.8088 -18.3372 -18.3369 -7.8171 -7.8170 -5.1228 -5.1177 -4.8457 -4.8441 -4.4110 -4.4036 -0.5671 -0.5668 0.4244 0.4256 1.7642 1.7677 4.7798 4.7816 8.4664 8.4692 12.3791 12.3841 13.3786 13.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2297 0.0111 ( 3484 PWs) bands (ev): -47.9545 -47.9545 -23.0055 -23.0054 -20.0001 -19.9973 -19.8295 -19.8278 -19.8121 -19.8075 -18.3577 -18.3572 -7.7642 -7.7641 -5.2539 -5.2495 -4.6960 -4.6952 -4.3409 -4.3348 -0.4379 -0.4363 0.2261 0.2292 1.7470 1.7536 5.0170 5.0180 8.2052 8.2084 12.0624 12.0682 12.8049 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 = 0.1667-0.2297 0.1892 ( 3481 PWs) bands (ev): -47.9546 -47.9546 -23.0019 -23.0018 -19.9966 -19.9928 -19.8241 -19.8212 -19.8089 -19.8083 -18.3898 -18.3897 -7.7456 -7.7456 -5.3104 -5.3063 -4.6655 -4.6654 -4.2986 -4.2929 -0.3339 -0.3339 0.1178 0.1212 1.8228 1.8311 5.1730 5.1730 8.3572 8.3604 11.3518 11.3546 12.2527 12.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2297 0.3673 ( 3476 PWs) bands (ev): -47.9544 -47.9544 -22.9868 -22.9867 -20.0039 -19.9963 -19.8331 -19.8282 -19.8132 -19.8099 -18.3934 -18.3928 -7.7906 -7.7903 -5.2278 -5.2245 -4.7634 -4.7617 -4.3457 -4.3408 -0.3832 -0.3787 0.2158 0.2221 1.9542 1.9627 5.1859 5.1864 8.8955 8.8985 10.9303 10.9323 11.8669 11.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2297-0.8793 ( 3489 PWs) bands (ev): -47.9540 -47.9540 -22.9697 -22.9695 -20.0141 -20.0078 -19.8479 -19.8433 -19.8162 -19.8128 -18.3720 -18.3713 -7.8575 -7.8572 -5.1153 -5.1135 -4.8977 -4.8939 -4.4264 -4.4226 -0.5242 -0.5202 0.4368 0.4428 2.0412 2.0479 5.0454 5.0464 9.7223 9.7244 10.8778 10.8800 11.7050 11.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2297-0.7012 ( 3477 PWs) bands (ev): -47.9537 -47.9537 -22.9640 -22.9638 -20.0129 -20.0105 -19.8474 -19.8456 -19.8167 -19.8136 -18.3598 -18.3595 -7.8926 -7.8923 -5.1857 -5.1832 -4.8746 -4.8732 -4.4644 -4.4607 -0.6282 -0.6255 0.6142 0.6179 2.0252 2.0286 4.8081 4.8098 10.3833 10.3848 11.0898 11.0931 11.6870 11.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2297-0.5231 ( 3490 PWs) bands (ev): -47.9536 -47.9536 -22.9723 -22.9721 -20.0063 -20.0029 -19.8371 -19.8362 -19.8148 -19.8114 -18.3580 -18.3579 -7.8877 -7.8875 -5.2359 -5.2315 -4.8541 -4.8535 -4.4558 -4.4503 -0.6611 -0.6592 0.6608 0.6629 1.9444 1.9448 4.6168 4.6188 9.8960 9.8969 11.5978 11.5992 12.0715 12.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2297-0.3450 ( 3482 PWs) bands (ev): -47.9538 -47.9538 -22.9863 -22.9862 -20.0034 -20.0002 -19.8332 -19.8326 -19.8132 -19.8095 -18.3461 -18.3461 -7.8609 -7.8609 -5.1536 -5.1476 -4.8888 -4.8884 -4.4431 -4.4358 -0.6437 -0.6422 0.5875 0.5892 1.8460 1.8468 4.6039 4.6061 9.0842 9.0861 12.0801 12.0830 12.7343 12.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035-0.0456 ( 3487 PWs) bands (ev): -47.9546 -47.9546 -23.0123 -23.0122 -20.0022 -20.0003 -19.8337 -19.8322 -19.8100 -19.8070 -18.3318 -18.3314 -7.8175 -7.8173 -5.1254 -5.1209 -4.6940 -4.6894 -4.4268 -4.4189 -0.4500 -0.4499 0.3532 0.3551 1.6428 1.6475 4.9336 4.9349 7.9354 7.9380 12.4774 12.4838 13.3017 13.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035 0.1324 ( 3484 PWs) bands (ev): -47.9546 -47.9546 -23.0111 -23.0110 -19.9971 -19.9965 -19.8264 -19.8264 -19.8079 -19.8079 -18.3609 -18.3605 -7.7630 -7.7629 -5.2692 -5.2647 -4.6261 -4.6260 -4.3382 -4.3322 -0.3727 -0.3726 0.1879 0.1908 1.6981 1.7053 5.0812 5.0812 8.0113 8.0143 12.0834 12.0898 12.6506 12.6515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035 0.3105 ( 3479 PWs) bands (ev): -47.9544 -47.9544 -22.9967 -22.9965 -20.0003 -19.9953 -19.8274 -19.8255 -19.8144 -19.8089 -18.3812 -18.3807 -7.7402 -7.7402 -5.2965 -5.2926 -4.7238 -4.7230 -4.3072 -4.3015 -0.4205 -0.4169 0.1553 0.1605 1.8544 1.8623 5.1058 5.1064 8.5251 8.5284 11.6537 11.6576 12.1742 12.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035 0.4886 ( 3486 PWs) bands (ev): -47.9541 -47.9541 -22.9756 -22.9755 -20.0119 -20.0052 -19.8444 -19.8407 -19.8168 -19.8128 -18.3694 -18.3687 -7.7690 -7.7689 -5.2234 -5.2209 -4.8716 -4.8685 -4.3624 -4.3580 -0.5804 -0.5760 0.2864 0.2923 2.0095 2.0163 5.0220 5.0224 9.3508 9.3537 11.4610 11.4638 11.8680 11.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035-0.7580 ( 3481 PWs) bands (ev): -47.9537 -47.9537 -22.9632 -22.9631 -20.0172 -20.0146 -19.8529 -19.8509 -19.8172 -19.8146 -18.3521 -18.3517 -7.8111 -7.8108 -5.2179 -5.2170 -4.9114 -4.9090 -4.4213 -4.4182 -0.7047 -0.7018 0.4535 0.4576 2.0578 2.0618 4.8507 4.8517 10.2049 10.2062 11.3490 11.3535 11.7512 11.7533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035-0.5799 ( 3480 PWs) bands (ev): -47.9536 -47.9536 -22.9686 -22.9685 -20.0112 -20.0082 -19.8447 -19.8434 -19.8159 -19.8137 -18.3501 -18.3500 -7.8370 -7.8368 -5.2517 -5.2479 -4.8823 -4.8817 -4.4321 -4.4276 -0.7169 -0.7151 0.5542 0.5563 1.9852 1.9859 4.6718 4.6736 9.9992 10.0007 11.7591 11.7614 11.9386 11.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035-0.4018 ( 3486 PWs) bands (ev): -47.9538 -47.9538 -22.9856 -22.9855 -20.0042 -20.0008 -19.8340 -19.8334 -19.8139 -19.8101 -18.3454 -18.3454 -7.8509 -7.8509 -5.1624 -5.1564 -4.8906 -4.8900 -4.4356 -4.4285 -0.6503 -0.6489 0.5665 0.5680 1.8485 1.8496 4.6099 4.6121 9.0999 9.1019 12.1596 12.1628 12.7041 12.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1035-0.2237 ( 3482 PWs) bands (ev): -47.9542 -47.9542 -23.0025 -23.0024 -20.0030 -20.0006 -19.8339 -19.8327 -19.8119 -19.8082 -18.3298 -18.3298 -7.8508 -7.8507 -4.9921 -4.9860 -4.9112 -4.9081 -4.4526 -4.4433 -0.5569 -0.5558 0.5022 0.5035 1.7111 1.7126 4.7252 4.7273 8.3320 8.3345 12.4072 12.4090 13.6352 13.6380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452 0.1514 ( 3480 PWs) bands (ev): -47.9546 -47.9546 -23.0043 -23.0043 -19.9963 -19.9950 -19.8270 -19.8259 -19.8050 -19.8045 -18.3797 -18.3793 -7.8025 -7.8024 -5.2644 -5.2615 -4.6646 -4.6646 -4.3331 -4.3295 -0.3352 -0.3351 0.2335 0.2347 1.8361 1.8398 5.1682 5.1682 8.3376 8.3401 10.6704 10.6710 13.0781 13.0799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452 0.3294 ( 3471 PWs) bands (ev): -47.9544 -47.9544 -22.9947 -22.9946 -19.9987 -19.9944 -19.8286 -19.8255 -19.8101 -19.8050 -18.3900 -18.3894 -7.7687 -7.7686 -5.2952 -5.2929 -4.7418 -4.7397 -4.3134 -4.3105 -0.3924 -0.3895 0.1969 0.2003 1.9367 1.9410 5.1526 5.1541 8.8753 8.8780 10.3164 10.3174 12.9996 13.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452 0.5075 ( 3489 PWs) bands (ev): -47.9541 -47.9541 -22.9789 -22.9788 -20.0098 -20.0033 -19.8446 -19.8388 -19.8122 -19.8083 -18.3698 -18.3690 -7.7908 -7.7906 -5.2341 -5.2309 -4.8698 -4.8650 -4.3704 -4.3684 -0.5420 -0.5387 0.3211 0.3248 2.0280 2.0318 5.0158 5.0185 9.6791 9.6815 10.3429 10.3444 12.6877 12.6898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452 0.6856 ( 3489 PWs) bands (ev): -47.9537 -47.9537 -22.9695 -22.9695 -20.0140 -20.0092 -19.8514 -19.8452 -19.8119 -19.8098 -18.3528 -18.3521 -7.8343 -7.8340 -5.2196 -5.2165 -4.9178 -4.9133 -4.4266 -4.4244 -0.6663 -0.6642 0.4996 0.5021 2.0547 2.0570 4.8278 4.8308 10.3471 10.3486 10.6327 10.6345 12.1824 12.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452-0.5610 ( 3488 PWs) bands (ev): -47.9536 -47.9536 -22.9731 -22.9730 -20.0075 -20.0041 -19.8430 -19.8384 -19.8102 -19.8085 -18.3543 -18.3539 -7.8707 -7.8705 -5.2410 -5.2383 -4.8891 -4.8858 -4.4471 -4.4436 -0.6947 -0.6936 0.6268 0.6281 2.0152 2.0157 4.6885 4.6907 10.1128 10.1143 10.8919 10.8941 12.4279 12.4313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452-0.3829 ( 3490 PWs) bands (ev): -47.9538 -47.9538 -22.9841 -22.9840 -20.0024 -20.0006 -19.8352 -19.8341 -19.8083 -19.8063 -18.3520 -18.3519 -7.8984 -7.8984 -5.1592 -5.1554 -4.8752 -4.8740 -4.4678 -4.4633 -0.6378 -0.6373 0.6600 0.6607 1.9338 1.9345 4.6831 4.6844 9.2618 9.2637 11.3548 11.3567 12.8337 12.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452-0.2048 ( 3481 PWs) bands (ev): -47.9541 -47.9541 -22.9953 -22.9952 -20.0038 -20.0020 -19.8375 -19.8359 -19.8077 -19.8056 -18.3416 -18.3414 -7.9049 -7.9047 -5.0153 -5.0101 -4.8884 -4.8860 -4.4734 -4.4676 -0.5291 -0.5289 0.5833 0.5836 1.8438 1.8451 4.8311 4.8325 8.5641 8.5663 11.5876 11.5893 13.3858 13.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0452-0.0267 ( 3475 PWs) bands (ev): -47.9545 -47.9545 -23.0033 -23.0033 -20.0029 -20.0001 -19.8360 -19.8335 -19.8067 -19.8043 -18.3508 -18.3503 -7.8674 -7.8672 -5.1266 -5.1232 -4.7274 -4.7261 -4.4184 -4.4138 -0.4050 -0.4044 0.4074 0.4082 1.7977 1.8002 5.0402 5.0414 8.2237 8.2260 11.2692 11.2710 13.0849 13.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714 0.2727 ( 3476 PWs) bands (ev): -47.9544 -47.9544 -22.9956 -22.9956 -20.0009 -19.9967 -19.8331 -19.8297 -19.8072 -19.8038 -18.3787 -18.3780 -7.8292 -7.8290 -5.2217 -5.2196 -4.7480 -4.7459 -4.3553 -4.3531 -0.3818 -0.3800 0.3089 0.3105 1.9242 1.9249 5.1366 5.1381 8.7458 8.7478 10.3452 10.3462 13.1072 13.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714 0.4508 ( 3475 PWs) bands (ev): -47.9541 -47.9541 -22.9826 -22.9826 -20.0080 -20.0016 -19.8434 -19.8367 -19.8109 -19.8064 -18.3684 -18.3675 -7.7657 -7.7655 -5.2810 -5.2778 -4.8522 -4.8474 -4.3536 -4.3520 -0.5426 -0.5397 0.2788 0.2812 2.0167 2.0178 4.9993 5.0024 9.5432 9.5454 10.4120 10.4138 13.0691 13.0704 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 0.1714 0.6288 ( 3487 PWs) bands (ev): -47.9538 -47.9538 -22.9707 -22.9706 -20.0173 -20.0105 -19.8563 -19.8476 -19.8111 -19.8084 -18.3467 -18.3457 -7.7651 -7.7648 -5.2993 -5.2957 -4.8977 -4.8925 -4.4064 -4.4046 -0.6866 -0.6843 0.3621 0.3639 2.0704 2.0713 4.8422 4.8460 10.2483 10.2506 10.8535 10.8561 12.2086 12.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714 0.8069 ( 3492 PWs) bands (ev): -47.9536 -47.9536 -22.9697 -22.9697 -20.0147 -20.0091 -19.8535 -19.8455 -19.8102 -19.8084 -18.3451 -18.3443 -7.8106 -7.8103 -5.2798 -5.2768 -4.9112 -4.9064 -4.4293 -4.4262 -0.7258 -0.7245 0.4946 0.4956 2.0630 2.0634 4.7440 4.7475 10.4854 10.4866 10.7845 10.7880 12.2729 12.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714-0.4396 ( 3482 PWs) bands (ev): -47.9538 -47.9538 -22.9787 -22.9787 -20.0064 -20.0031 -19.8422 -19.8376 -19.8083 -19.8066 -18.3535 -18.3530 -7.8824 -7.8822 -5.1809 -5.1775 -4.9049 -4.9004 -4.4467 -4.4434 -0.6447 -0.6440 0.6137 0.6145 1.9992 1.9999 4.7570 4.7592 9.5901 9.5919 11.0642 11.0661 12.7325 12.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714-0.2616 ( 3490 PWs) bands (ev): -47.9541 -47.9541 -22.9893 -22.9893 -20.0051 -20.0042 -19.8398 -19.8389 -19.8063 -19.8056 -18.3479 -18.3477 -7.9538 -7.9535 -4.9964 -4.9927 -4.8775 -4.8756 -4.5050 -4.5014 -0.4995 -0.4991 0.6712 0.6714 1.9053 1.9063 4.8879 4.8887 8.7583 8.7601 11.1999 11.2005 12.8703 12.8727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714-0.0835 ( 3477 PWs) bands (ev): -47.9544 -47.9544 -22.9971 -22.9971 -20.0083 -20.0064 -19.8429 -19.8412 -19.8049 -19.8042 -18.3427 -18.3424 -7.9766 -7.9764 -4.9388 -4.9366 -4.7794 -4.7769 -4.5271 -4.5230 -0.3645 -0.3641 0.6135 0.6140 1.8350 1.8357 5.0712 5.0719 8.2562 8.2576 11.0736 11.0743 12.5093 12.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714 0.0946 ( 3462 PWs) bands (ev): -47.9545 -47.9545 -23.0004 -23.0004 -20.0050 -20.0010 -19.8387 -19.8351 -19.8042 -19.8032 -18.3600 -18.3595 -7.9232 -7.9230 -5.0904 -5.0882 -4.6806 -4.6806 -4.4480 -4.4456 -0.3087 -0.3087 0.4525 0.4532 1.8447 1.8447 5.1760 5.1760 8.2524 8.2538 10.6390 10.6390 12.7195 12.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975 0.3940 ( 3481 PWs) bands (ev): -47.9541 -47.9541 -22.9805 -22.9805 -20.0090 -20.0032 -19.8443 -19.8386 -19.8102 -19.8070 -18.3667 -18.3659 -7.8324 -7.8322 -5.1864 -5.1827 -4.8818 -4.8767 -4.3904 -4.3890 -0.5240 -0.5215 0.4008 0.4036 2.0162 2.0186 4.9989 5.0017 9.5472 9.5489 10.3838 10.3854 12.8111 12.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975 0.5721 ( 3491 PWs) bands (ev): -47.9538 -47.9538 -22.9700 -22.9700 -20.0182 -20.0113 -19.8572 -19.8484 -19.8116 -19.8088 -18.3460 -18.3450 -7.7545 -7.7542 -5.3095 -5.3060 -4.8934 -4.8884 -4.4042 -4.4025 -0.6928 -0.6904 0.3419 0.3438 2.0733 2.0745 4.8475 4.8512 10.2733 10.2758 10.8752 10.8776 12.1643 12.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975 0.7502 ( 3489 PWs) bands (ev): -47.9536 -47.9536 -22.9661 -22.9660 -20.0212 -20.0145 -19.8610 -19.8518 -19.8113 -19.8095 -18.3375 -18.3366 -7.7554 -7.7551 -5.3324 -5.3294 -4.8898 -4.8854 -4.4274 -4.4254 -0.7499 -0.7479 0.3797 0.3807 2.0874 2.0876 4.7765 4.7804 10.6372 10.6398 11.1396 11.1425 11.7563 11.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975 0.9282 ( 3489 PWs) bands (ev): -47.9538 -47.9538 -22.9719 -22.9719 -20.0132 -20.0079 -19.8510 -19.8440 -19.8106 -19.8084 -18.3516 -18.3508 -7.8289 -7.8286 -5.2278 -5.2242 -4.9195 -4.9144 -4.4224 -4.4200 -0.6651 -0.6633 0.4907 0.4926 2.0510 2.0526 4.8197 4.8229 10.1242 10.1258 10.7870 10.7893 12.3206 12.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975-0.3183 ( 3480 PWs) bands (ev): -47.9540 -47.9540 -22.9809 -22.9808 -20.0087 -20.0053 -19.8438 -19.8406 -19.8084 -19.8069 -18.3591 -18.3586 -7.9423 -7.9420 -5.0403 -5.0356 -4.8988 -4.8931 -4.4689 -4.4670 -0.4851 -0.4836 0.6275 0.6296 1.9769 1.9790 4.9644 4.9661 9.2114 9.2128 10.7356 10.7366 12.5365 12.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975-0.1402 ( 3466 PWs) bands (ev): -47.9543 -47.9543 -22.9868 -22.9868 -20.0124 -20.0111 -19.8472 -19.8461 -19.8061 -19.8056 -18.3497 -18.3495 -8.0332 -8.0329 -4.8667 -4.8649 -4.8155 -4.8134 -4.5649 -4.5629 -0.3182 -0.3175 0.7208 0.7217 1.8998 1.9008 5.1420 5.1423 8.5439 8.5449 10.7674 10.7678 11.9004 11.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975 0.0378 ( 3465 PWs) bands (ev): -47.9545 -47.9545 -22.9895 -22.9895 -20.0141 -20.0113 -19.8486 -19.8460 -19.8053 -19.8048 -18.3503 -18.3500 -8.0393 -8.0392 -4.8964 -4.8954 -4.7191 -4.7191 -4.5760 -4.5751 -0.2561 -0.2561 0.6838 0.6851 1.8818 1.8832 5.2303 5.2303 8.3687 8.3691 10.6006 10.6007 11.8503 11.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2975 0.2159 ( 3474 PWs) bands (ev): -47.9543 -47.9543 -22.9882 -22.9882 -20.0088 -20.0037 -19.8430 -19.8388 -19.8067 -19.8052 -18.3662 -18.3656 -7.9529 -7.9526 -5.0352 -5.0331 -4.7884 -4.7861 -4.4597 -4.4585 -0.3386 -0.3373 0.5377 0.5401 1.9382 1.9409 5.1598 5.1609 8.7657 8.7669 10.3412 10.3422 12.4682 12.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 0.5153 ( 3484 PWs) bands (ev): -47.9537 -47.9537 -22.9679 -22.9678 -20.0159 -20.0110 -19.8535 -19.8473 -19.8131 -19.8107 -18.3511 -18.3504 -7.8103 -7.8100 -5.2373 -5.2344 -4.9155 -4.9112 -4.4187 -4.4167 -0.6832 -0.6808 0.4512 0.4541 2.0630 2.0656 4.8410 4.8439 10.3931 10.3954 10.6977 10.6991 12.1033 12.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 0.6934 ( 3481 PWs) bands (ev): -47.9536 -47.9536 -22.9642 -22.9642 -20.0224 -20.0168 -19.8616 -19.8539 -19.8131 -19.8116 -18.3357 -18.3350 -7.7408 -7.7406 -5.3329 -5.3302 -4.8922 -4.8886 -4.4166 -4.4152 -0.7764 -0.7747 0.3573 0.3582 2.0842 2.0844 4.7842 4.7875 10.4794 10.4821 11.4358 11.4374 11.6925 11.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 0.8715 ( 3483 PWs) bands (ev): -47.9537 -47.9537 -22.9678 -22.9677 -20.0182 -20.0125 -19.8563 -19.8493 -19.8134 -19.8109 -18.3474 -18.3466 -7.7670 -7.7668 -5.2803 -5.2773 -4.9059 -4.9014 -4.4036 -4.4018 -0.7060 -0.7035 0.3689 0.3716 2.0703 2.0729 4.8527 4.8558 10.2472 10.2497 10.9474 10.9490 12.0970 12.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 1.0496 ( 3483 PWs) bands (ev): -47.9540 -47.9540 -22.9749 -22.9748 -20.0114 -20.0058 -19.8462 -19.8415 -19.8120 -19.8093 -18.3685 -18.3678 -7.8784 -7.8780 -5.1138 -5.1099 -4.9017 -4.8964 -4.4254 -4.4237 -0.5058 -0.5029 0.4830 0.4871 2.0290 2.0334 5.0194 5.0216 9.8260 9.8275 10.2220 10.2235 12.3927 12.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237-0.1970 ( 3465 PWs) bands (ev): -47.9543 -47.9543 -22.9784 -22.9783 -20.0144 -20.0090 -19.8491 -19.8442 -19.8091 -19.8077 -18.3677 -18.3671 -8.0135 -8.0131 -4.9382 -4.9354 -4.8217 -4.8183 -4.5155 -4.5147 -0.2960 -0.2945 0.6573 0.6608 1.9716 1.9761 5.2107 5.2116 9.0972 9.0979 10.1529 10.1542 11.9831 11.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237-0.0189 ( 3461 PWs) bands (ev): -47.9544 -47.9544 -22.9780 -22.9780 -20.0191 -20.0174 -19.8536 -19.8518 -19.8078 -19.8076 -18.3561 -18.3560 -8.0887 -8.0886 -4.8283 -4.8283 -4.7567 -4.7567 -4.6096 -4.6095 -0.2094 -0.2094 0.7954 0.7965 1.9299 1.9314 5.3018 5.3018 8.7393 8.7394 10.4092 10.4096 11.2878 11.2883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 0.1592 ( 3461 PWs) bands (ev): -47.9543 -47.9543 -22.9768 -22.9767 -20.0164 -20.0134 -19.8513 -19.8484 -19.8091 -19.8079 -18.3600 -18.3597 -8.0567 -8.0564 -4.8650 -4.8603 -4.8304 -4.8253 -4.5654 -4.5651 -0.2802 -0.2790 0.7647 0.7669 1.9519 1.9546 5.2081 5.2086 8.9834 8.9840 10.4081 10.4088 11.6005 11.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 0.3372 ( 3475 PWs) bands (ev): -47.9540 -47.9540 -22.9738 -22.9737 -20.0117 -20.0072 -19.8465 -19.8428 -19.8115 -19.8092 -18.3658 -18.3653 -7.9395 -7.9392 -5.0473 -5.0432 -4.9024 -4.8972 -4.4677 -4.4661 -0.4741 -0.4718 0.6097 0.6133 2.0131 2.0171 5.0085 5.0103 9.6984 9.6994 10.3704 10.3716 12.2729 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593-0.3339 ( 3481 PWs) bands (ev): -47.9536 -47.9536 -22.9653 -22.9652 -20.0177 -20.0143 -19.8551 -19.8507 -19.8149 -19.8136 -18.3409 -18.3405 -7.7761 -7.7759 -5.2883 -5.2858 -4.9039 -4.9017 -4.4121 -4.4093 -0.7720 -0.7707 0.4321 0.4336 2.0465 2.0470 4.7475 4.7497 10.2023 10.2042 11.5126 11.5153 11.9677 11.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593-0.1558 ( 3483 PWs) bands (ev): -47.9538 -47.9538 -22.9687 -22.9687 -20.0185 -20.0134 -19.8554 -19.8504 -19.8156 -19.8130 -18.3434 -18.3427 -7.7334 -7.7333 -5.2986 -5.2960 -4.9023 -4.8988 -4.3794 -4.3765 -0.7443 -0.7424 0.3177 0.3201 2.0418 2.0449 4.8396 4.8416 9.8250 9.8276 11.6787 11.6809 12.0978 12.0998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593 0.0223 ( 3489 PWs) bands (ev): -47.9541 -47.9541 -22.9749 -22.9748 -20.0119 -20.0053 -19.8454 -19.8409 -19.8153 -19.8115 -18.3707 -18.3700 -7.7943 -7.7941 -5.2025 -5.1998 -4.8790 -4.8751 -4.3785 -4.3750 -0.5575 -0.5534 0.3266 0.3321 2.0273 2.0335 5.0296 5.0312 9.5348 9.5374 10.8494 10.8512 12.1799 12.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593 0.2003 ( 3472 PWs) bands (ev): -47.9543 -47.9543 -22.9769 -22.9767 -20.0117 -20.0033 -19.8453 -19.8378 -19.8116 -19.8098 -18.3860 -18.3853 -7.9297 -7.9294 -5.0457 -5.0433 -4.8100 -4.8074 -4.4530 -4.4499 -0.3160 -0.3129 0.4641 0.4696 2.0112 2.0188 5.2380 5.2388 9.4433 9.4446 9.9851 9.9870 11.8144 11.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593-1.0462 ( 3449 PWs) bands (ev): -47.9543 -47.9543 -22.9727 -22.9726 -20.0194 -20.0122 -19.8543 -19.8470 -19.8101 -19.8096 -18.3741 -18.3735 -8.0540 -8.0538 -4.8936 -4.8919 -4.7723 -4.7722 -4.5557 -4.5535 -0.1947 -0.1947 0.6937 0.6981 1.9870 1.9935 5.3473 5.3473 9.3267 9.3276 9.8286 9.8313 11.5337 11.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593-0.8681 ( 3458 PWs) bands (ev): -47.9542 -47.9542 -22.9679 -22.9679 -20.0202 -20.0183 -19.8550 -19.8531 -19.8121 -19.8104 -18.3635 -18.3634 -8.0899 -8.0895 -4.8605 -4.8592 -4.8013 -4.8003 -4.5967 -4.5952 -0.2438 -0.2424 0.8490 0.8509 1.9689 1.9708 5.2533 5.2539 9.4226 9.4227 10.3397 10.3407 11.1751 11.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593-0.6901 ( 3482 PWs) bands (ev): -47.9540 -47.9540 -22.9664 -22.9663 -20.0143 -20.0116 -19.8489 -19.8468 -19.8146 -19.8115 -18.3663 -18.3661 -8.0203 -8.0198 -5.0266 -5.0247 -4.8214 -4.8204 -4.5414 -4.5388 -0.4110 -0.4088 0.7911 0.7940 1.9923 1.9952 5.0155 5.0167 10.0068 10.0072 10.4922 10.4939 11.7182 11.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593-0.5120 ( 3484 PWs) bands (ev): -47.9537 -47.9537 -22.9656 -22.9655 -20.0124 -20.0096 -19.8474 -19.8446 -19.8153 -19.8125 -18.3592 -18.3589 -7.8917 -7.8913 -5.1856 -5.1832 -4.8825 -4.8807 -4.4606 -4.4574 -0.6297 -0.6272 0.6140 0.6175 2.0287 2.0318 4.8085 4.8104 10.4228 10.4243 10.8096 10.8116 11.8855 11.8878 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 = 0.3333-0.3332-0.2126 ( 3473 PWs) bands (ev): -47.9538 -47.9538 -22.9742 -22.9741 -20.0142 -20.0097 -19.8485 -19.8463 -19.8164 -19.8134 -18.3418 -18.3415 -7.7501 -7.7500 -5.2744 -5.2709 -4.8981 -4.8962 -4.3767 -4.3725 -0.7365 -0.7359 0.3597 0.3608 1.9726 1.9755 4.7685 4.7698 9.4866 9.4894 12.1897 12.1926 12.2857 12.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3332-0.0345 ( 3493 PWs) bands (ev): -47.9541 -47.9541 -22.9809 -22.9808 -20.0099 -20.0037 -19.8414 -19.8389 -19.8169 -19.8123 -18.3645 -18.3638 -7.7374 -7.7374 -5.2687 -5.2655 -4.8505 -4.8480 -4.3378 -4.3331 -0.5969 -0.5931 0.2416 0.2467 1.9640 1.9705 4.9824 4.9830 9.1208 9.1240 11.7888 11.7925 12.1256 12.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3332 0.1436 ( 3476 PWs) bands (ev): -47.9543 -47.9543 -22.9831 -22.9830 -20.0062 -19.9977 -19.8367 -19.8302 -19.8131 -19.8106 -18.3941 -18.3934 -7.8217 -7.8214 -5.1815 -5.1783 -4.7776 -4.7758 -4.3728 -4.3679 -0.3666 -0.3622 0.2633 0.2699 1.9778 1.9866 5.2076 5.2078 9.0057 9.0084 10.8890 10.8911 11.5981 11.6008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3332 0.3217 ( 3460 PWs) bands (ev): -47.9544 -47.9544 -22.9767 -22.9766 -20.0127 -20.0024 -19.8467 -19.8364 -19.8108 -19.8102 -18.3938 -18.3929 -7.9530 -7.9526 -5.0220 -5.0190 -4.7573 -4.7572 -4.4742 -4.4701 -0.2196 -0.2196 0.4523 0.4577 2.0055 2.0146 5.3375 5.3375 9.2025 9.2038 10.2081 10.2100 11.2331 11.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3332-0.9249 ( 3450 PWs) bands (ev): -47.9542 -47.9542 -22.9670 -22.9668 -20.0197 -20.0130 -19.8547 -19.8480 -19.8135 -19.8115 -18.3749 -18.3743 -8.0423 -8.0419 -4.8877 -4.8860 -4.8354 -4.8323 -4.5560 -4.5525 -0.2557 -0.2536 0.7156 0.7207 2.0061 2.0128 5.2704 5.2710 9.7579 9.7588 10.0915 10.0944 11.1184 11.1190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3332-0.7468 ( 3470 PWs) bands (ev): -47.9539 -47.9539 -22.9626 -22.9625 -20.0157 -20.0134 -19.8502 -19.8484 -19.8164 -19.8128 -18.3678 -18.3677 -8.0373 -8.0368 -5.0312 -5.0286 -4.7971 -4.7965 -4.5580 -4.5547 -0.3885 -0.3863 0.8332 0.8356 1.9862 1.9880 5.0227 5.0240 10.4008 10.4015 10.5447 10.5458 11.2297 11.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3332-0.5687 ( 3463 PWs) bands (ev): -47.9537 -47.9537 -22.9645 -22.9644 -20.0101 -20.0072 -19.8426 -19.8413 -19.8169 -19.8129 -18.3655 -18.3654 -7.9509 -7.9504 -5.1821 -5.1787 -4.8246 -4.8241 -4.4973 -4.4929 -0.5653 -0.5630 0.7424 0.7451 1.9853 1.9872 4.7685 4.7703 10.4376 10.4391 11.1498 11.1523 11.5136 11.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3332-0.3907 ( 3480 PWs) bands (ev): -47.9536 -47.9536 -22.9686 -22.9685 -20.0112 -20.0082 -19.8447 -19.8434 -19.8159 -19.8137 -18.3501 -18.3500 -7.8370 -7.8368 -5.2517 -5.2479 -4.8823 -4.8817 -4.4321 -4.4276 -0.7169 -0.7151 0.5542 0.5563 1.9852 1.9859 4.6718 4.6736 9.9992 10.0007 11.7591 11.7614 11.9386 11.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070-0.0913 ( 3475 PWs) bands (ev): -47.9541 -47.9541 -22.9893 -22.9892 -20.0068 -20.0018 -19.8377 -19.8358 -19.8158 -19.8106 -18.3534 -18.3529 -7.7470 -7.7469 -5.2591 -5.2551 -4.8299 -4.8284 -4.3437 -4.3384 -0.5911 -0.5891 0.2733 0.2763 1.8784 1.8838 4.8985 4.8999 8.8074 8.8107 12.1283 12.1343 12.6611 12.6628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070 0.0868 ( 3478 PWs) bands (ev): -47.9544 -47.9544 -22.9934 -22.9933 -20.0010 -19.9952 -19.8284 -19.8259 -19.8140 -19.8091 -18.3871 -18.3866 -7.7499 -7.7498 -5.2856 -5.2819 -4.7368 -4.7356 -4.3129 -4.3075 -0.4094 -0.4053 0.1625 0.1681 1.8931 1.9012 5.1360 5.1365 8.6535 8.6568 11.3102 11.3129 12.1489 12.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070 0.2649 ( 3466 PWs) bands (ev): -47.9545 -47.9545 -22.9877 -22.9876 -20.0032 -19.9945 -19.8336 -19.8255 -19.8098 -19.8087 -18.4036 -18.4030 -7.8319 -7.8315 -5.1910 -5.1877 -4.7198 -4.7197 -4.3684 -4.3636 -0.2705 -0.2705 0.2266 0.2312 1.9560 1.9652 5.2797 5.2797 8.8426 8.8452 10.5733 10.5749 11.6754 11.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070 0.4430 ( 3466 PWs) bands (ev): -47.9543 -47.9543 -22.9745 -22.9743 -20.0130 -20.0041 -19.8467 -19.8385 -19.8127 -19.8109 -18.3872 -18.3864 -7.9350 -7.9346 -5.0285 -5.0259 -4.8144 -4.8120 -4.4646 -4.4607 -0.3098 -0.3065 0.4710 0.4771 2.0167 2.0251 5.2488 5.2493 9.3977 9.3992 10.2838 10.2857 11.4429 11.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070-0.8036 ( 3472 PWs) bands (ev): -47.9540 -47.9540 -22.9648 -22.9646 -20.0155 -20.0113 -19.8499 -19.8465 -19.8160 -19.8127 -18.3694 -18.3690 -7.9851 -7.9847 -5.0298 -5.0281 -4.8540 -4.8519 -4.5182 -4.5148 -0.4320 -0.4292 0.7020 0.7066 2.0160 2.0212 5.0334 5.0346 10.1998 10.2012 10.4725 10.4748 11.4487 11.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070-0.6255 ( 3470 PWs) bands (ev): -47.9537 -47.9537 -22.9652 -22.9650 -20.0094 -20.0064 -19.8418 -19.8405 -19.8165 -19.8124 -18.3662 -18.3662 -7.9598 -7.9593 -5.1824 -5.1790 -4.8172 -4.8167 -4.5021 -4.4978 -0.5572 -0.5550 0.7639 0.7662 1.9801 1.9813 4.7629 4.7646 10.4439 10.4451 10.9971 10.9978 11.6411 11.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070-0.4474 ( 3490 PWs) bands (ev): -47.9536 -47.9536 -22.9723 -22.9721 -20.0063 -20.0029 -19.8371 -19.8362 -19.8148 -19.8114 -18.3580 -18.3579 -7.8877 -7.8875 -5.2359 -5.2315 -4.8541 -4.8535 -4.4558 -4.4503 -0.6611 -0.6592 0.6608 0.6629 1.9444 1.9448 4.6168 4.6188 9.8960 9.8969 11.5978 11.5992 12.0716 12.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2070-0.2693 ( 3483 PWs) bands (ev): -47.9538 -47.9538 -22.9809 -22.9808 -20.0083 -20.0043 -19.8404 -19.8388 -19.8150 -19.8116 -18.3438 -18.3435 -7.8068 -7.8067 -5.2153 -5.2105 -4.8952 -4.8936 -4.4059 -4.4003 -0.6881 -0.6874 0.4730 0.4737 1.9052 1.9072 4.6813 4.6832 9.2586 9.2611 12.1688 12.1724 12.5907 12.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809 0.0301 ( 3482 PWs) bands (ev): -47.9545 -47.9545 -23.0018 -23.0017 -19.9994 -19.9963 -19.8293 -19.8270 -19.8111 -19.8064 -18.3692 -18.3686 -7.7685 -7.7684 -5.2713 -5.2676 -4.7123 -4.7114 -4.3284 -4.3233 -0.4210 -0.4190 0.2195 0.2225 1.8175 1.8233 5.0667 5.0678 8.3808 8.3839 11.3590 11.3616 12.9320 12.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809 0.2081 ( 3482 PWs) bands (ev): -47.9545 -47.9545 -22.9991 -22.9990 -19.9962 -19.9922 -19.8242 -19.8214 -19.8077 -19.8067 -18.3976 -18.3976 -7.7626 -7.7625 -5.3034 -5.3003 -4.6812 -4.6811 -4.3024 -4.2979 -0.3188 -0.3188 0.1395 0.1426 1.8807 1.8879 5.2101 5.2101 8.5531 8.5561 10.6327 10.6339 12.5683 12.5705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809 0.3862 ( 3470 PWs) bands (ev): -47.9543 -47.9543 -22.9860 -22.9858 -20.0042 -19.9968 -19.8347 -19.8296 -19.8114 -19.8082 -18.3935 -18.3928 -7.8186 -7.8184 -5.2054 -5.2028 -4.7722 -4.7700 -4.3605 -4.3570 -0.3675 -0.3637 0.2640 0.2694 1.9803 1.9875 5.1994 5.2005 9.1046 9.1071 10.2634 10.2646 12.2800 12.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809 0.5643 ( 3482 PWs) bands (ev): -47.9540 -47.9540 -22.9715 -22.9714 -20.0130 -20.0072 -19.8473 -19.8428 -19.8139 -19.8110 -18.3702 -18.3696 -7.8859 -7.8856 -5.0959 -5.0926 -4.9027 -4.8980 -4.4375 -4.4349 -0.5027 -0.4993 0.4939 0.4989 2.0362 2.0418 5.0331 5.0349 9.9218 9.9236 10.3011 10.3027 12.1079 12.1110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809-0.6823 ( 3485 PWs) bands (ev): -47.9537 -47.9537 -22.9673 -22.9672 -20.0105 -20.0078 -19.8452 -19.8424 -19.8142 -19.8114 -18.3609 -18.3606 -7.9140 -7.9136 -5.1809 -5.1785 -4.8702 -4.8684 -4.4710 -4.4679 -0.6110 -0.6088 0.6637 0.6666 2.0182 2.0208 4.7949 4.7968 10.4369 10.4379 10.6475 10.6493 11.9893 11.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809-0.5042 ( 3481 PWs) bands (ev): -47.9536 -47.9536 -22.9741 -22.9740 -20.0044 -20.0016 -19.8358 -19.8350 -19.8121 -19.8091 -18.3597 -18.3596 -7.9015 -7.9012 -5.2341 -5.2303 -4.8495 -4.8488 -4.4649 -4.4602 -0.6591 -0.6576 0.6938 0.6954 1.9613 1.9615 4.6292 4.6309 9.9186 9.9195 11.1812 11.1828 12.3225 12.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809-0.3261 ( 3490 PWs) bands (ev): -47.9538 -47.9538 -22.9850 -22.9849 -20.0036 -20.0007 -19.8352 -19.8337 -19.8114 -19.8083 -18.3480 -18.3478 -7.8680 -7.8679 -5.1627 -5.1575 -4.8884 -4.8869 -4.4466 -4.4406 -0.6481 -0.6470 0.5991 0.6003 1.8899 1.8908 4.6455 4.6474 9.1645 9.1665 11.7615 11.7641 12.8059 12.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0809-0.1480 ( 3485 PWs) bands (ev): -47.9542 -47.9542 -22.9953 -22.9952 -20.0046 -20.0010 -19.8369 -19.8342 -19.8119 -19.8078 -18.3440 -18.3436 -7.8190 -7.8189 -5.1534 -5.1488 -4.8458 -4.8441 -4.4001 -4.3941 -0.5609 -0.5604 0.4152 0.4162 1.8281 1.8314 4.8341 4.8359 8.6030 8.6058 11.9746 11.9791 13.1815 13.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0679-0.2271 ( 3472 PWs) bands (ev): -47.9545 -47.9545 -22.9988 -22.9988 -19.9929 -19.9929 -19.8226 -19.8226 -19.8039 -19.8039 -18.4029 -18.4029 -7.7842 -7.7842 -5.3060 -5.3060 -4.6915 -4.6915 -4.3012 -4.3012 -0.3114 -0.3114 0.1830 0.1830 1.9423 1.9423 5.2400 5.2400 8.9698 8.9698 9.6640 9.6640 13.1786 13.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0679-0.0490 ( 3480 PWs) bands (ev): -47.9544 -47.9544 -22.9940 -22.9939 -20.0002 -19.9958 -19.8320 -19.8285 -19.8076 -19.8038 -18.3856 -18.3849 -7.8144 -7.8143 -5.2448 -5.2431 -4.7521 -4.7497 -4.3417 -4.3404 -0.3783 -0.3762 0.2767 0.2788 1.9512 1.9519 5.1573 5.1590 8.9453 8.9471 10.0758 10.0770 13.1373 13.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0679 0.1291 ( 3477 PWs) bands (ev): -47.9541 -47.9541 -22.9846 -22.9845 -20.0074 -20.0028 -19.8426 -19.8379 -19.8086 -19.8060 -18.3596 -18.3590 -7.8710 -7.8708 -5.1306 -5.1264 -4.8872 -4.8821 -4.4144 -4.4118 -0.5175 -0.5159 0.4851 0.4867 1.9738 1.9749 4.9568 4.9591 9.1453 9.1473 10.8109 10.8125 12.9122 12.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0679 0.3072 ( 3482 PWs) bands (ev): -47.9538 -47.9538 -22.9785 -22.9785 -20.0051 -20.0026 -19.8405 -19.8370 -19.8076 -19.8065 -18.3560 -18.3556 -7.9069 -7.9067 -5.1718 -5.1694 -4.8876 -4.8839 -4.4635 -4.4608 -0.6318 -0.6311 0.6657 0.6666 1.9990 1.9999 4.7556 4.7573 9.6240 9.6256 10.9429 10.9444 12.6914 12.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0679-0.9394 ( 3488 PWs) bands (ev): -47.9536 -47.9536 -22.9769 -22.9769 -20.0012 -20.0012 -19.8349 -19.8349 -19.8059 -19.8059 -18.3609 -18.3609 -7.9160 -7.9160 -5.2323 -5.2323 -4.8481 -4.8481 -4.4769 -4.4769 -0.6719 -0.6719 0.7324 0.7324 2.0106 2.0106 4.6735 4.6735 10.1371 10.1371 10.4854 10.4854 12.5788 12.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0583-0.1057 ( 3477 PWs) bands (ev): -47.9544 -47.9544 -22.9934 -22.9933 -19.9988 -19.9944 -19.8291 -19.8258 -19.8095 -19.8046 -18.3927 -18.3921 -7.7765 -7.7764 -5.2896 -5.2878 -4.7482 -4.7459 -4.3169 -4.3149 -0.3851 -0.3822 0.2067 0.2099 1.9590 1.9624 5.1673 5.1690 9.0480 9.0502 10.0329 10.0339 13.0558 13.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0583 0.0723 ( 3477 PWs) bands (ev): -47.9541 -47.9541 -22.9853 -22.9853 -20.0072 -20.0014 -19.8420 -19.8362 -19.8112 -19.8067 -18.3632 -18.3624 -7.7767 -7.7766 -5.2589 -5.2555 -4.8509 -4.8467 -4.3578 -4.3548 -0.5494 -0.5471 0.3066 0.3087 1.9775 1.9797 4.9677 4.9704 9.1951 9.1977 10.9028 10.9049 13.0198 13.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0583 0.2504 ( 3480 PWs) bands (ev): -47.9538 -47.9538 -22.9775 -22.9775 -20.0099 -20.0051 -19.8465 -19.8404 -19.8104 -19.8078 -18.3486 -18.3480 -7.8260 -7.8258 -5.2231 -5.2191 -4.9138 -4.9089 -4.4166 -4.4128 -0.6714 -0.6704 0.4964 0.4969 2.0021 2.0029 4.7683 4.7711 9.5872 9.5895 11.3467 11.3496 12.6565 12.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0583 0.4285 ( 3502 PWs) bands (ev): -47.9536 -47.9536 -22.9747 -22.9746 -20.0053 -20.0025 -19.8402 -19.8365 -19.8088 -19.8073 -18.3571 -18.3568 -7.8897 -7.8895 -5.2358 -5.2335 -4.8771 -4.8741 -4.4576 -4.4545 -0.6842 -0.6833 0.6698 0.6708 2.0122 2.0127 4.6810 4.6828 10.1088 10.1102 10.7362 10.7383 12.5113 12.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0583-0.8181 ( 3497 PWs) bands (ev): -47.9537 -47.9537 -22.9751 -22.9750 -20.0045 -20.0033 -19.8382 -19.8379 -19.8088 -19.8074 -18.3615 -18.3615 -7.9486 -7.9483 -5.1732 -5.1726 -4.8381 -4.8378 -4.4955 -4.4945 -0.5989 -0.5978 0.7527 0.7537 1.9994 2.0001 4.7623 4.7629 9.8777 9.8786 10.6986 10.6991 12.4860 12.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0583-0.6400 ( 3480 PWs) bands (ev): -47.9540 -47.9540 -22.9784 -22.9784 -20.0095 -20.0067 -19.8445 -19.8420 -19.8090 -19.8075 -18.3595 -18.3591 -7.9729 -7.9725 -5.0202 -5.0169 -4.8807 -4.8765 -4.4963 -4.4949 -0.4664 -0.4650 0.6919 0.6939 1.9778 1.9800 4.9712 4.9725 9.2799 9.2811 10.7102 10.7111 12.3320 12.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.2741 0.2766 1.9572 1.9613 5.2601 5.2601 9.0275 9.0276 9.6505 9.6519 12.7928 12.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844 0.0156 ( 3486 PWs) bands (ev): -47.9541 -47.9541 -22.9802 -22.9801 -20.0095 -20.0031 -19.8433 -19.8383 -19.8140 -19.8095 -18.3682 -18.3673 -7.7568 -7.7567 -5.2672 -5.2642 -4.8563 -4.8522 -4.3508 -4.3475 -0.5662 -0.5626 0.2659 0.2701 2.0043 2.0092 5.0037 5.0059 9.3728 9.3757 10.8755 10.8774 12.5849 12.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844 0.1937 ( 3479 PWs) bands (ev): -47.9538 -47.9538 -22.9727 -22.9727 -20.0157 -20.0101 -19.8528 -19.8467 -19.8138 -19.8109 -18.3437 -18.3430 -7.7526 -7.7524 -5.2911 -5.2877 -4.8989 -4.8948 -4.3875 -4.3841 -0.7172 -0.7156 0.3528 0.3540 2.0214 2.0236 4.8077 4.8104 9.7022 9.7050 11.7067 11.7105 12.2252 12.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844 0.3717 ( 3483 PWs) bands (ev): -47.9536 -47.9536 -22.9692 -22.9691 -20.0127 -20.0088 -19.8493 -19.8442 -19.8129 -19.8112 -18.3476 -18.3471 -7.8241 -7.8239 -5.2619 -5.2588 -4.9014 -4.8984 -4.4285 -4.4250 -0.7277 -0.7263 0.5265 0.5281 2.0274 2.0280 4.7131 4.7156 10.1498 10.1516 11.2397 11.2416 12.1707 12.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844 0.5498 ( 3484 PWs) bands (ev): -47.9537 -47.9537 -22.9692 -22.9691 -20.0087 -20.0061 -19.8431 -19.8405 -19.8128 -19.8102 -18.3621 -18.3618 -7.9317 -7.9313 -5.1782 -5.1760 -4.8575 -4.8557 -4.4806 -4.4777 -0.5986 -0.5967 0.7053 0.7077 2.0097 2.0117 4.7835 4.7852 10.3314 10.3319 10.6011 10.6031 12.1138 12.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844-0.6967 ( 3484 PWs) bands (ev): -47.9540 -47.9540 -22.9704 -22.9703 -20.0122 -20.0107 -19.8470 -19.8459 -19.8123 -19.8099 -18.3628 -18.3628 -8.0250 -8.0246 -5.0230 -5.0218 -4.8136 -4.8133 -4.5467 -4.5451 -0.4185 -0.4168 0.8077 0.8093 1.9802 1.9811 4.9970 4.9978 9.6416 9.6420 10.6505 10.6523 11.8191 11.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844-0.5187 ( 3460 PWs) bands (ev): -47.9543 -47.9543 -22.9745 -22.9744 -20.0170 -20.0124 -19.8518 -19.8475 -19.8101 -19.8087 -18.3654 -18.3649 -8.0466 -8.0463 -4.8855 -4.8814 -4.8334 -4.8286 -4.5501 -4.5491 -0.2758 -0.2744 0.7352 0.7384 1.9715 1.9757 5.2260 5.2267 9.1851 9.1856 10.2067 10.2078 11.6937 11.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844-0.3406 ( 3462 PWs) bands (ev): -47.9544 -47.9544 -22.9815 -22.9813 -20.0118 -20.0035 -19.8460 -19.8381 -19.8083 -19.8073 -18.3837 -18.3829 -7.9734 -7.9731 -5.0201 -5.0190 -4.7459 -4.7458 -4.4752 -4.4734 -0.2328 -0.2328 0.5094 0.5136 1.9839 1.9904 5.3103 5.3104 9.1830 9.1837 9.6954 9.6980 12.0525 12.0559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1844-0.1625 ( 3474 PWs) bands (ev): -47.9543 -47.9543 -22.9848 -22.9846 -20.0054 -19.9979 -19.8370 -19.8315 -19.8104 -19.8077 -18.3914 -18.3907 -7.8486 -7.8483 -5.1713 -5.1692 -4.7807 -4.7782 -4.3802 -4.3774 -0.3549 -0.3516 0.3170 0.3220 1.9922 1.9987 5.2068 5.2081 9.2613 9.2632 9.9706 9.9718 12.3650 12.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.1369 ( 3487 PWs) bands (ev): -47.9538 -47.9538 -22.9669 -22.9668 -20.0193 -20.0147 -19.8559 -19.8518 -19.8163 -19.8138 -18.3441 -18.3436 -7.7358 -7.7357 -5.2892 -5.2872 -4.9078 -4.9046 -4.3804 -4.3776 -0.7513 -0.7490 0.3217 0.3246 2.0512 2.0547 4.8523 4.8538 9.8936 9.8961 11.6115 11.6136 12.0568 12.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.3150 ( 3477 PWs) bands (ev): -47.9536 -47.9536 -22.9636 -22.9636 -20.0197 -20.0169 -19.8571 -19.8536 -19.8156 -19.8146 -18.3382 -18.3378 -7.7558 -7.7557 -5.2992 -5.2972 -4.9054 -4.9037 -4.4042 -4.4020 -0.7939 -0.7927 0.3949 0.3961 2.0562 2.0566 4.7649 4.7666 10.2249 10.2266 11.5388 11.5419 11.9770 11.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.4931 ( 3485 PWs) bands (ev): -47.9537 -47.9537 -22.9643 -22.9642 -20.0142 -20.0115 -19.8495 -19.8469 -19.8162 -19.8134 -18.3571 -18.3567 -7.8661 -7.8657 -5.1931 -5.1910 -4.8938 -4.8918 -4.4489 -4.4456 -0.6532 -0.6505 0.5601 0.5639 2.0398 2.0434 4.8233 4.8251 10.3632 10.3647 11.0041 11.0069 11.8070 11.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.6711 ( 3476 PWs) bands (ev): -47.9540 -47.9540 -22.9652 -22.9651 -20.0151 -20.0116 -19.8496 -19.8468 -19.8154 -19.8122 -18.3679 -18.3676 -8.0062 -8.0057 -5.0275 -5.0255 -4.8359 -4.8344 -4.5317 -4.5287 -0.4179 -0.4155 0.7540 0.7578 2.0034 2.0075 5.0248 5.0260 10.2049 10.2056 10.3805 10.3822 11.5784 11.5803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.5754 ( 3454 PWs) bands (ev): -47.9542 -47.9542 -22.9657 -22.9657 -20.0209 -20.0199 -19.8557 -19.8547 -19.8129 -19.8110 -18.3641 -18.3641 -8.0983 -8.0979 -4.8645 -4.8631 -4.7892 -4.7889 -4.6045 -4.6028 -0.2345 -0.2331 0.8732 0.8745 1.9706 1.9713 5.2636 5.2642 9.5664 9.5667 10.3571 10.3582 11.0421 11.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.3973 ( 3449 PWs) bands (ev): -47.9543 -47.9543 -22.9690 -22.9689 -20.0223 -20.0164 -19.8572 -19.8511 -19.8109 -19.8106 -18.3702 -18.3697 -8.0853 -8.0851 -4.8445 -4.8426 -4.7831 -4.7829 -4.5873 -4.5850 -0.1791 -0.1791 0.7767 0.7806 1.9825 1.9882 5.3629 5.3629 9.4086 9.4094 9.9289 9.9313 11.2701 11.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.2193 ( 3470 PWs) bands (ev): -47.9543 -47.9543 -22.9731 -22.9729 -20.0148 -20.0065 -19.8491 -19.8413 -19.8124 -19.8106 -18.3825 -18.3817 -7.9710 -7.9706 -4.9837 -4.9812 -4.8231 -4.8203 -4.4910 -4.4876 -0.2943 -0.2916 0.5486 0.5542 2.0147 2.0224 5.2516 5.2523 9.5427 9.5436 10.0187 10.0209 11.5452 11.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.0412 ( 3492 PWs) bands (ev): -47.9540 -47.9540 -22.9722 -22.9720 -20.0131 -20.0066 -19.8467 -19.8421 -19.8158 -19.8123 -18.3715 -18.3708 -7.8239 -7.8237 -5.1591 -5.1566 -4.8902 -4.8863 -4.4008 -4.3971 -0.5438 -0.5396 0.3770 0.3828 2.0361 2.0426 5.0393 5.0406 9.6251 9.6274 10.8567 10.8586 11.9462 11.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5724-0.7123 ( 3460 PWs) bands (ev): -47.9536 -47.9536 -22.9613 -22.9613 -20.0216 -20.0216 -19.8588 -19.8588 -19.8161 -19.8161 -18.3342 -18.3342 -7.7266 -7.7266 -5.3130 -5.3130 -4.9096 -4.9096 -4.3901 -4.3901 -0.8279 -0.8279 0.3445 0.3445 2.0717 2.0717 4.7932 4.7932 10.2553 10.2553 11.4679 11.4679 12.1105 12.1105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5724-0.5342 ( 3485 PWs) bands (ev): -47.9537 -47.9537 -22.9634 -22.9633 -20.0184 -20.0155 -19.8542 -19.8522 -19.8173 -19.8148 -18.3496 -18.3492 -7.7852 -7.7850 -5.2350 -5.2347 -4.9159 -4.9133 -4.4072 -4.4042 -0.7268 -0.7239 0.4068 0.4108 2.0621 2.0661 4.8596 4.8603 10.1221 10.1236 11.4500 11.4542 11.8025 11.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5724-0.3562 ( 3478 PWs) bands (ev): -47.9540 -47.9540 -22.9659 -22.9658 -20.0155 -20.0099 -19.8496 -19.8453 -19.8165 -19.8131 -18.3715 -18.3709 -7.9268 -7.9264 -5.0505 -5.0503 -4.8895 -4.8863 -4.4785 -4.4746 -0.4756 -0.4721 0.5718 0.5775 2.0369 2.0434 5.0457 5.0466 9.9445 9.9459 10.8464 10.8496 11.3486 11.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5724-0.1781 ( 3449 PWs) bands (ev): -47.9542 -47.9542 -22.9651 -22.9650 -20.0213 -20.0159 -19.8562 -19.8508 -19.8137 -19.8117 -18.3713 -18.3708 -8.0688 -8.0684 -4.8695 -4.8693 -4.8225 -4.8200 -4.5789 -4.5756 -0.2419 -0.2401 0.7862 0.7905 1.9957 2.0013 5.2744 5.2750 9.8472 9.8485 10.1037 10.1068 11.0293 11.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5724-1.4246 ( 3442 PWs) bands (ev): -47.9543 -47.9543 -22.9638 -22.9638 -20.0245 -20.0245 -19.8588 -19.8588 -19.8119 -19.8119 -18.3646 -18.3646 -8.1276 -8.1276 -4.7986 -4.7986 -4.7788 -4.7788 -4.6268 -4.6268 -0.1573 -0.1573 0.9051 0.9051 1.9695 1.9695 5.3854 5.3854 9.5849 9.5849 10.1989 10.1989 10.7518 10.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.2984 ev ! total energy = -182.55619195 Ry Harris-Foulkes estimate = -182.55619194 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.76839356 Ry hartree contribution = 72.59505986 Ry xc contribution = -35.41657904 Ry ewald contribution = -93.96627922 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaNO2.save init_run : 14.91s CPU 34.14s WALL ( 1 calls) electrons : 275.60s CPU 281.12s WALL ( 1 calls) Called by init_run: wfcinit : 7.26s CPU 11.35s WALL ( 1 calls) potinit : 0.79s CPU 4.99s WALL ( 1 calls) Called by electrons: c_bands : 240.91s CPU 242.97s WALL ( 11 calls) sum_band : 33.67s CPU 34.79s WALL ( 11 calls) v_of_rho : 0.26s CPU 2.59s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.24s CPU 2.04s WALL ( 12 calls) newd : 0.45s CPU 0.96s WALL ( 12 calls) mix_rho : 0.27s CPU 1.49s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.66s WALL ( 4508 calls) cegterg : 235.41s CPU 236.99s WALL ( 2156 calls) Called by sum_band: sum_band:bec : 0.46s CPU 1.07s WALL ( 2156 calls) addusdens : 0.16s CPU 0.26s WALL ( 11 calls) Called by *egterg: h_psi : 153.38s CPU 157.23s WALL ( 9177 calls) s_psi : 3.84s CPU 4.38s WALL ( 9177 calls) g_psi : 0.15s CPU 0.28s WALL ( 6825 calls) cdiaghg : 46.68s CPU 45.86s WALL ( 8981 calls) cegterg:over : 15.35s CPU 13.42s WALL ( 6825 calls) cegterg:upda : 0.93s CPU 2.82s WALL ( 6825 calls) cegterg:last : 0.41s CPU 1.18s WALL ( 2156 calls) Called by h_psi: h_psi:vloc : 139.13s CPU 142.98s WALL ( 9177 calls) h_psi:vnl : 14.11s CPU 13.90s WALL ( 9177 calls) add_vuspsi : 1.83s CPU 3.83s WALL ( 9177 calls) General routines calbec : 16.24s CPU 13.34s WALL ( 11333 calls) fft : 1.03s CPU 2.09s WALL ( 356 calls) ffts : 0.10s CPU 0.94s WALL ( 92 calls) fftw : 161.97s CPU 164.77s WALL ( 919712 calls) interpolate : 0.23s CPU 1.10s WALL ( 92 calls) Parallel routines fft_scatter : 109.89s CPU 113.24s WALL ( 920160 calls) PWSCF : 5m15.90s CPU 6m47.40s WALL This run was terminated on: 17:11:40 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=