Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 25 7 997 997 167 Max 26 26 8 1003 1003 175 Sum 911 911 279 35951 35951 6191 bravais-lattice index = 14 lattice parameter (alat) = 5.9947 a.u. unit-cell volume = 254.1784 (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 = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.994680 celldm(2)= 1.000000 celldm(3)= 1.771574 celldm(4)= 0.460568 celldm(5)= 0.460568 celldm(6)= 0.633050 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.633050 0.774111 0.000000 ) a(3) = ( 0.815931 0.386774 1.524184 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.817777 -0.327806 ) b(2) = ( 0.000000 1.291805 -0.327806 ) b(3) = ( 0.000000 0.000000 0.656089 ) PseudoPot. # 1 for O read from file: /users/gautes/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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Cu 11.00 63.54600 Cu( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 252 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.1312177), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.2624355), wk = 0.0040000 k( 4) = ( 0.0000000 0.1291805 -0.0327806), wk = 0.0040000 k( 5) = ( 0.0000000 0.1291805 0.0984372), wk = 0.0040000 k( 6) = ( 0.0000000 0.1291805 0.2296549), wk = 0.0040000 k( 7) = ( 0.0000000 0.1291805 -0.2952160), wk = 0.0040000 k( 8) = ( 0.0000000 0.1291805 -0.1639983), wk = 0.0040000 k( 9) = ( 0.0000000 0.2583610 -0.0655611), wk = 0.0040000 k( 10) = ( 0.0000000 0.2583610 0.0656566), wk = 0.0040000 k( 11) = ( 0.0000000 0.2583610 0.1968743), wk = 0.0040000 k( 12) = ( 0.0000000 0.2583610 -0.3279966), wk = 0.0040000 k( 13) = ( 0.0000000 0.2583610 -0.1967789), wk = 0.0040000 k( 14) = ( 0.0000000 0.3875414 -0.0983417), wk = 0.0040000 k( 15) = ( 0.0000000 0.3875414 0.0328760), wk = 0.0040000 k( 16) = ( 0.0000000 0.3875414 0.1640937), wk = 0.0040000 k( 17) = ( 0.0000000 0.3875414 -0.3607772), wk = 0.0040000 k( 18) = ( 0.0000000 0.3875414 -0.2295595), wk = 0.0040000 k( 19) = ( 0.0000000 0.5167219 -0.1311223), wk = 0.0040000 k( 20) = ( 0.0000000 0.5167219 0.0000954), wk = 0.0040000 k( 21) = ( 0.0000000 0.5167219 0.1313132), wk = 0.0040000 k( 22) = ( 0.0000000 0.5167219 -0.3935578), wk = 0.0040000 k( 23) = ( 0.0000000 0.5167219 -0.2623400), wk = 0.0040000 k( 24) = ( 0.0000000 -0.6459024 0.1639029), wk = 0.0020000 k( 25) = ( 0.0000000 -0.6459024 0.2951206), wk = 0.0040000 k( 26) = ( 0.0000000 -0.6459024 0.4263383), wk = 0.0040000 k( 27) = ( 0.1000000 -0.0817777 -0.0327806), wk = 0.0040000 k( 28) = ( 0.1000000 -0.0817777 0.0984372), wk = 0.0040000 k( 29) = ( 0.1000000 -0.0817777 0.2296549), wk = 0.0040000 k( 30) = ( 0.1000000 -0.0817777 -0.2952160), wk = 0.0040000 k( 31) = ( 0.1000000 -0.0817777 -0.1639983), wk = 0.0040000 k( 32) = ( 0.1000000 0.0474028 -0.0655611), wk = 0.0040000 k( 33) = ( 0.1000000 0.0474028 0.0656566), wk = 0.0040000 k( 34) = ( 0.1000000 0.0474028 0.1968743), wk = 0.0040000 k( 35) = ( 0.1000000 0.0474028 -0.3279966), wk = 0.0040000 k( 36) = ( 0.1000000 0.0474028 -0.1967789), wk = 0.0040000 k( 37) = ( 0.1000000 0.1765832 -0.0983417), wk = 0.0040000 k( 38) = ( 0.1000000 0.1765832 0.0328760), wk = 0.0040000 k( 39) = ( 0.1000000 0.1765832 0.1640937), wk = 0.0040000 k( 40) = ( 0.1000000 0.1765832 -0.3607772), wk = 0.0040000 k( 41) = ( 0.1000000 0.1765832 -0.2295595), wk = 0.0040000 k( 42) = ( 0.1000000 0.3057637 -0.1311223), wk = 0.0040000 k( 43) = ( 0.1000000 0.3057637 0.0000954), wk = 0.0040000 k( 44) = ( 0.1000000 0.3057637 0.1313132), wk = 0.0040000 k( 45) = ( 0.1000000 0.3057637 -0.3935578), wk = 0.0040000 k( 46) = ( 0.1000000 0.3057637 -0.2623400), wk = 0.0040000 k( 47) = ( 0.1000000 0.4349442 -0.1639029), wk = 0.0040000 k( 48) = ( 0.1000000 0.4349442 -0.0326851), wk = 0.0040000 k( 49) = ( 0.1000000 0.4349442 0.0985326), wk = 0.0040000 k( 50) = ( 0.1000000 0.4349442 -0.4263383), wk = 0.0040000 k( 51) = ( 0.1000000 0.4349442 -0.2951206), wk = 0.0040000 k( 52) = ( 0.1000000 -0.7276801 0.1311223), wk = 0.0040000 k( 53) = ( 0.1000000 -0.7276801 0.2623400), wk = 0.0040000 k( 54) = ( 0.1000000 -0.7276801 0.3935578), wk = 0.0040000 k( 55) = ( 0.1000000 -0.7276801 -0.1313132), wk = 0.0040000 k( 56) = ( 0.1000000 -0.7276801 -0.0000954), wk = 0.0040000 k( 57) = ( 0.1000000 -0.5984996 0.0983417), wk = 0.0040000 k( 58) = ( 0.1000000 -0.5984996 0.2295595), wk = 0.0040000 k( 59) = ( 0.1000000 -0.5984996 0.3607772), wk = 0.0040000 k( 60) = ( 0.1000000 -0.5984996 -0.1640937), wk = 0.0040000 k( 61) = ( 0.1000000 -0.5984996 -0.0328760), wk = 0.0040000 k( 62) = ( 0.1000000 -0.4693192 0.0655611), wk = 0.0040000 k( 63) = ( 0.1000000 -0.4693192 0.1967789), wk = 0.0040000 k( 64) = ( 0.1000000 -0.4693192 0.3279966), wk = 0.0040000 k( 65) = ( 0.1000000 -0.4693192 -0.1968743), wk = 0.0040000 k( 66) = ( 0.1000000 -0.4693192 -0.0656566), wk = 0.0040000 k( 67) = ( 0.1000000 -0.3401387 0.0327806), wk = 0.0040000 k( 68) = ( 0.1000000 -0.3401387 0.1639983), wk = 0.0040000 k( 69) = ( 0.1000000 -0.3401387 0.2952160), wk = 0.0040000 k( 70) = ( 0.1000000 -0.3401387 -0.2296549), wk = 0.0040000 k( 71) = ( 0.1000000 -0.3401387 -0.0984372), wk = 0.0040000 k( 72) = ( 0.1000000 -0.2109582 0.0000000), wk = 0.0040000 k( 73) = ( 0.1000000 -0.2109582 0.1312177), wk = 0.0040000 k( 74) = ( 0.1000000 -0.2109582 0.2624355), wk = 0.0040000 k( 75) = ( 0.1000000 -0.2109582 -0.2624355), wk = 0.0040000 k( 76) = ( 0.1000000 -0.2109582 -0.1312177), wk = 0.0040000 k( 77) = ( 0.2000000 -0.1635554 -0.0655611), wk = 0.0040000 k( 78) = ( 0.2000000 -0.1635554 0.0656566), wk = 0.0040000 k( 79) = ( 0.2000000 -0.1635554 0.1968743), wk = 0.0040000 k( 80) = ( 0.2000000 -0.1635554 -0.3279966), wk = 0.0040000 k( 81) = ( 0.2000000 -0.1635554 -0.1967789), wk = 0.0040000 k( 82) = ( 0.2000000 -0.0343750 -0.0983417), wk = 0.0040000 k( 83) = ( 0.2000000 -0.0343750 0.0328760), wk = 0.0040000 k( 84) = ( 0.2000000 -0.0343750 0.1640937), wk = 0.0040000 k( 85) = ( 0.2000000 -0.0343750 -0.3607772), wk = 0.0040000 k( 86) = ( 0.2000000 -0.0343750 -0.2295595), wk = 0.0040000 k( 87) = ( 0.2000000 0.0948055 -0.1311223), wk = 0.0040000 k( 88) = ( 0.2000000 0.0948055 0.0000954), wk = 0.0040000 k( 89) = ( 0.2000000 0.0948055 0.1313132), wk = 0.0040000 k( 90) = ( 0.2000000 0.0948055 -0.3935578), wk = 0.0040000 k( 91) = ( 0.2000000 0.0948055 -0.2623400), wk = 0.0040000 k( 92) = ( 0.2000000 0.2239860 -0.1639029), wk = 0.0040000 k( 93) = ( 0.2000000 0.2239860 -0.0326851), wk = 0.0040000 k( 94) = ( 0.2000000 0.2239860 0.0985326), wk = 0.0040000 k( 95) = ( 0.2000000 0.2239860 -0.4263383), wk = 0.0040000 k( 96) = ( 0.2000000 0.2239860 -0.2951206), wk = 0.0040000 k( 97) = ( 0.2000000 0.3531665 -0.1966834), wk = 0.0040000 k( 98) = ( 0.2000000 0.3531665 -0.0654657), wk = 0.0040000 k( 99) = ( 0.2000000 0.3531665 0.0657520), wk = 0.0040000 k( 100) = ( 0.2000000 0.3531665 -0.4591189), wk = 0.0040000 k( 101) = ( 0.2000000 0.3531665 -0.3279012), wk = 0.0040000 k( 102) = ( 0.2000000 -0.8094578 0.0983417), wk = 0.0040000 k( 103) = ( 0.2000000 -0.8094578 0.2295595), wk = 0.0040000 k( 104) = ( 0.2000000 -0.8094578 0.3607772), wk = 0.0040000 k( 105) = ( 0.2000000 -0.8094578 -0.1640937), wk = 0.0040000 k( 106) = ( 0.2000000 -0.8094578 -0.0328760), wk = 0.0040000 k( 107) = ( 0.2000000 -0.6802774 0.0655611), wk = 0.0040000 k( 108) = ( 0.2000000 -0.6802774 0.1967789), wk = 0.0040000 k( 109) = ( 0.2000000 -0.6802774 0.3279966), wk = 0.0040000 k( 110) = ( 0.2000000 -0.6802774 -0.1968743), wk = 0.0040000 k( 111) = ( 0.2000000 -0.6802774 -0.0656566), wk = 0.0040000 k( 112) = ( 0.2000000 -0.5510969 0.0327806), wk = 0.0040000 k( 113) = ( 0.2000000 -0.5510969 0.1639983), wk = 0.0040000 k( 114) = ( 0.2000000 -0.5510969 0.2952160), wk = 0.0040000 k( 115) = ( 0.2000000 -0.5510969 -0.2296549), wk = 0.0040000 k( 116) = ( 0.2000000 -0.5510969 -0.0984372), wk = 0.0040000 k( 117) = ( 0.2000000 -0.4219164 0.0000000), wk = 0.0040000 k( 118) = ( 0.2000000 -0.4219164 0.1312177), wk = 0.0040000 k( 119) = ( 0.2000000 -0.4219164 0.2624355), wk = 0.0040000 k( 120) = ( 0.2000000 -0.4219164 -0.2624355), wk = 0.0040000 k( 121) = ( 0.2000000 -0.4219164 -0.1312177), wk = 0.0040000 k( 122) = ( 0.2000000 -0.2927359 -0.0327806), wk = 0.0040000 k( 123) = ( 0.2000000 -0.2927359 0.0984372), wk = 0.0040000 k( 124) = ( 0.2000000 -0.2927359 0.2296549), wk = 0.0040000 k( 125) = ( 0.2000000 -0.2927359 -0.2952160), wk = 0.0040000 k( 126) = ( 0.2000000 -0.2927359 -0.1639983), wk = 0.0040000 k( 127) = ( 0.3000000 -0.2453332 -0.0983417), wk = 0.0040000 k( 128) = ( 0.3000000 -0.2453332 0.0328760), wk = 0.0040000 k( 129) = ( 0.3000000 -0.2453332 0.1640937), wk = 0.0040000 k( 130) = ( 0.3000000 -0.2453332 -0.3607772), wk = 0.0040000 k( 131) = ( 0.3000000 -0.2453332 -0.2295595), wk = 0.0040000 k( 132) = ( 0.3000000 -0.1161527 -0.1311223), wk = 0.0040000 k( 133) = ( 0.3000000 -0.1161527 0.0000954), wk = 0.0040000 k( 134) = ( 0.3000000 -0.1161527 0.1313132), wk = 0.0040000 k( 135) = ( 0.3000000 -0.1161527 -0.3935578), wk = 0.0040000 k( 136) = ( 0.3000000 -0.1161527 -0.2623400), wk = 0.0040000 k( 137) = ( 0.3000000 0.0130278 -0.1639029), wk = 0.0040000 k( 138) = ( 0.3000000 0.0130278 -0.0326851), wk = 0.0040000 k( 139) = ( 0.3000000 0.0130278 0.0985326), wk = 0.0040000 k( 140) = ( 0.3000000 0.0130278 -0.4263383), wk = 0.0040000 k( 141) = ( 0.3000000 0.0130278 -0.2951206), wk = 0.0040000 k( 142) = ( 0.3000000 0.1422083 -0.1966834), wk = 0.0040000 k( 143) = ( 0.3000000 0.1422083 -0.0654657), wk = 0.0040000 k( 144) = ( 0.3000000 0.1422083 0.0657520), wk = 0.0040000 k( 145) = ( 0.3000000 0.1422083 -0.4591189), wk = 0.0040000 k( 146) = ( 0.3000000 0.1422083 -0.3279012), wk = 0.0040000 k( 147) = ( 0.3000000 0.2713887 -0.2294640), wk = 0.0040000 k( 148) = ( 0.3000000 0.2713887 -0.0982463), wk = 0.0040000 k( 149) = ( 0.3000000 0.2713887 0.0329714), wk = 0.0040000 k( 150) = ( 0.3000000 0.2713887 -0.4918995), wk = 0.0040000 k( 151) = ( 0.3000000 0.2713887 -0.3606818), wk = 0.0040000 k( 152) = ( 0.3000000 -0.8912355 0.0655611), wk = 0.0040000 k( 153) = ( 0.3000000 -0.8912355 0.1967789), wk = 0.0040000 k( 154) = ( 0.3000000 -0.8912355 0.3279966), wk = 0.0040000 k( 155) = ( 0.3000000 -0.8912355 -0.1968743), wk = 0.0040000 k( 156) = ( 0.3000000 -0.8912355 -0.0656566), wk = 0.0040000 k( 157) = ( 0.3000000 -0.7620551 0.0327806), wk = 0.0040000 k( 158) = ( 0.3000000 -0.7620551 0.1639983), wk = 0.0040000 k( 159) = ( 0.3000000 -0.7620551 0.2952160), wk = 0.0040000 k( 160) = ( 0.3000000 -0.7620551 -0.2296549), wk = 0.0040000 k( 161) = ( 0.3000000 -0.7620551 -0.0984372), wk = 0.0040000 k( 162) = ( 0.3000000 -0.6328746 0.0000000), wk = 0.0040000 k( 163) = ( 0.3000000 -0.6328746 0.1312177), wk = 0.0040000 k( 164) = ( 0.3000000 -0.6328746 0.2624355), wk = 0.0040000 k( 165) = ( 0.3000000 -0.6328746 -0.2624355), wk = 0.0040000 k( 166) = ( 0.3000000 -0.6328746 -0.1312177), wk = 0.0040000 k( 167) = ( 0.3000000 -0.5036941 -0.0327806), wk = 0.0040000 k( 168) = ( 0.3000000 -0.5036941 0.0984372), wk = 0.0040000 k( 169) = ( 0.3000000 -0.5036941 0.2296549), wk = 0.0040000 k( 170) = ( 0.3000000 -0.5036941 -0.2952160), wk = 0.0040000 k( 171) = ( 0.3000000 -0.5036941 -0.1639983), wk = 0.0040000 k( 172) = ( 0.3000000 -0.3745136 -0.0655611), wk = 0.0040000 k( 173) = ( 0.3000000 -0.3745136 0.0656566), wk = 0.0040000 k( 174) = ( 0.3000000 -0.3745136 0.1968743), wk = 0.0040000 k( 175) = ( 0.3000000 -0.3745136 -0.3279966), wk = 0.0040000 k( 176) = ( 0.3000000 -0.3745136 -0.1967789), wk = 0.0040000 k( 177) = ( 0.4000000 -0.3271109 -0.1311223), wk = 0.0040000 k( 178) = ( 0.4000000 -0.3271109 0.0000954), wk = 0.0040000 k( 179) = ( 0.4000000 -0.3271109 0.1313132), wk = 0.0040000 k( 180) = ( 0.4000000 -0.3271109 -0.3935578), wk = 0.0040000 k( 181) = ( 0.4000000 -0.3271109 -0.2623400), wk = 0.0040000 k( 182) = ( 0.4000000 -0.1979304 -0.1639029), wk = 0.0040000 k( 183) = ( 0.4000000 -0.1979304 -0.0326851), wk = 0.0040000 k( 184) = ( 0.4000000 -0.1979304 0.0985326), wk = 0.0040000 k( 185) = ( 0.4000000 -0.1979304 -0.4263383), wk = 0.0040000 k( 186) = ( 0.4000000 -0.1979304 -0.2951206), wk = 0.0040000 k( 187) = ( 0.4000000 -0.0687499 -0.1966834), wk = 0.0040000 k( 188) = ( 0.4000000 -0.0687499 -0.0654657), wk = 0.0040000 k( 189) = ( 0.4000000 -0.0687499 0.0657520), wk = 0.0040000 k( 190) = ( 0.4000000 -0.0687499 -0.4591189), wk = 0.0040000 k( 191) = ( 0.4000000 -0.0687499 -0.3279012), wk = 0.0040000 k( 192) = ( 0.4000000 0.0604305 -0.2294640), wk = 0.0040000 k( 193) = ( 0.4000000 0.0604305 -0.0982463), wk = 0.0040000 k( 194) = ( 0.4000000 0.0604305 0.0329714), wk = 0.0040000 k( 195) = ( 0.4000000 0.0604305 -0.4918995), wk = 0.0040000 k( 196) = ( 0.4000000 0.0604305 -0.3606818), wk = 0.0040000 k( 197) = ( 0.4000000 0.1896110 -0.2622446), wk = 0.0040000 k( 198) = ( 0.4000000 0.1896110 -0.1310269), wk = 0.0040000 k( 199) = ( 0.4000000 0.1896110 0.0001909), wk = 0.0040000 k( 200) = ( 0.4000000 0.1896110 -0.5246801), wk = 0.0040000 k( 201) = ( 0.4000000 0.1896110 -0.3934623), wk = 0.0040000 k( 202) = ( 0.4000000 -0.9730133 0.0327806), wk = 0.0040000 k( 203) = ( 0.4000000 -0.9730133 0.1639983), wk = 0.0040000 k( 204) = ( 0.4000000 -0.9730133 0.2952160), wk = 0.0040000 k( 205) = ( 0.4000000 -0.9730133 -0.2296549), wk = 0.0040000 k( 206) = ( 0.4000000 -0.9730133 -0.0984372), wk = 0.0040000 k( 207) = ( 0.4000000 -0.8438328 0.0000000), wk = 0.0040000 k( 208) = ( 0.4000000 -0.8438328 0.1312177), wk = 0.0040000 k( 209) = ( 0.4000000 -0.8438328 0.2624355), wk = 0.0040000 k( 210) = ( 0.4000000 -0.8438328 -0.2624355), wk = 0.0040000 k( 211) = ( 0.4000000 -0.8438328 -0.1312177), wk = 0.0040000 k( 212) = ( 0.4000000 -0.7146523 -0.0327806), wk = 0.0040000 k( 213) = ( 0.4000000 -0.7146523 0.0984372), wk = 0.0040000 k( 214) = ( 0.4000000 -0.7146523 0.2296549), wk = 0.0040000 k( 215) = ( 0.4000000 -0.7146523 -0.2952160), wk = 0.0040000 k( 216) = ( 0.4000000 -0.7146523 -0.1639983), wk = 0.0040000 k( 217) = ( 0.4000000 -0.5854718 -0.0655611), wk = 0.0040000 k( 218) = ( 0.4000000 -0.5854718 0.0656566), wk = 0.0040000 k( 219) = ( 0.4000000 -0.5854718 0.1968743), wk = 0.0040000 k( 220) = ( 0.4000000 -0.5854718 -0.3279966), wk = 0.0040000 k( 221) = ( 0.4000000 -0.5854718 -0.1967789), wk = 0.0040000 k( 222) = ( 0.4000000 -0.4562914 -0.0983417), wk = 0.0040000 k( 223) = ( 0.4000000 -0.4562914 0.0328760), wk = 0.0040000 k( 224) = ( 0.4000000 -0.4562914 0.1640937), wk = 0.0040000 k( 225) = ( 0.4000000 -0.4562914 -0.3607772), wk = 0.0040000 k( 226) = ( 0.4000000 -0.4562914 -0.2295595), wk = 0.0040000 k( 227) = ( -0.5000000 0.4088886 0.1639029), wk = 0.0020000 k( 228) = ( -0.5000000 0.4088886 0.2951206), wk = 0.0040000 k( 229) = ( -0.5000000 0.4088886 0.4263383), wk = 0.0040000 k( 230) = ( -0.5000000 0.5380691 0.1311223), wk = 0.0040000 k( 231) = ( -0.5000000 0.5380691 0.2623400), wk = 0.0040000 k( 232) = ( -0.5000000 0.5380691 0.3935578), wk = 0.0040000 k( 233) = ( -0.5000000 0.5380691 -0.1313132), wk = 0.0040000 k( 234) = ( -0.5000000 0.5380691 -0.0000954), wk = 0.0040000 k( 235) = ( -0.5000000 0.6672496 0.0983417), wk = 0.0040000 k( 236) = ( -0.5000000 0.6672496 0.2295595), wk = 0.0040000 k( 237) = ( -0.5000000 0.6672496 0.3607772), wk = 0.0040000 k( 238) = ( -0.5000000 0.6672496 -0.1640937), wk = 0.0040000 k( 239) = ( -0.5000000 0.6672496 -0.0328760), wk = 0.0040000 k( 240) = ( -0.5000000 0.7964300 0.0655611), wk = 0.0040000 k( 241) = ( -0.5000000 0.7964300 0.1967789), wk = 0.0040000 k( 242) = ( -0.5000000 0.7964300 0.3279966), wk = 0.0040000 k( 243) = ( -0.5000000 0.7964300 -0.1968743), wk = 0.0040000 k( 244) = ( -0.5000000 0.7964300 -0.0656566), wk = 0.0040000 k( 245) = ( -0.5000000 0.9256105 0.0327806), wk = 0.0040000 k( 246) = ( -0.5000000 0.9256105 0.1639983), wk = 0.0040000 k( 247) = ( -0.5000000 0.9256105 0.2952160), wk = 0.0040000 k( 248) = ( -0.5000000 0.9256105 -0.2296549), wk = 0.0040000 k( 249) = ( -0.5000000 0.9256105 -0.0984372), wk = 0.0040000 k( 250) = ( -0.5000000 -0.2370138 0.3278057), wk = 0.0020000 k( 251) = ( -0.5000000 -0.2370138 0.4590235), wk = 0.0040000 k( 252) = ( -0.5000000 -0.2370138 0.5902412), wk = 0.0040000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040000 k( 4) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0040000 k( 5) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0040000 k( 6) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0040000 k( 7) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0040000 k( 8) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0040000 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0040000 k( 10) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0040000 k( 11) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0040000 k( 12) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0040000 k( 13) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0040000 k( 14) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0040000 k( 15) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0040000 k( 16) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0040000 k( 17) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0040000 k( 18) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0040000 k( 19) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0040000 k( 20) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0040000 k( 21) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0040000 k( 22) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0040000 k( 23) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0040000 k( 24) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 25) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0040000 k( 26) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0040000 k( 27) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0040000 k( 28) = ( 0.1000000 -0.0000000 0.2000000), wk = 0.0040000 k( 29) = ( 0.1000000 -0.0000000 0.4000000), wk = 0.0040000 k( 30) = ( 0.1000000 -0.0000000 -0.4000000), wk = 0.0040000 k( 31) = ( 0.1000000 -0.0000000 -0.2000000), wk = 0.0040000 k( 32) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0040000 k( 33) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0040000 k( 34) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0040000 k( 35) = ( 0.1000000 0.1000000 -0.4000000), wk = 0.0040000 k( 36) = ( 0.1000000 0.1000000 -0.2000000), wk = 0.0040000 k( 37) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0040000 k( 38) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0040000 k( 39) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0040000 k( 40) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0040000 k( 41) = ( 0.1000000 0.2000000 -0.2000000), wk = 0.0040000 k( 42) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0040000 k( 43) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0040000 k( 44) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0040000 k( 45) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0040000 k( 46) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0040000 k( 47) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0040000 k( 48) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0040000 k( 49) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0040000 k( 50) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0040000 k( 51) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0040000 k( 52) = ( 0.1000000 -0.5000000 -0.0000000), wk = 0.0040000 k( 53) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0040000 k( 54) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0040000 k( 55) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0040000 k( 56) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0040000 k( 57) = ( 0.1000000 -0.4000000 -0.0000000), wk = 0.0040000 k( 58) = ( 0.1000000 -0.4000000 0.2000000), wk = 0.0040000 k( 59) = ( 0.1000000 -0.4000000 0.4000000), wk = 0.0040000 k( 60) = ( 0.1000000 -0.4000000 -0.4000000), wk = 0.0040000 k( 61) = ( 0.1000000 -0.4000000 -0.2000000), wk = 0.0040000 k( 62) = ( 0.1000000 -0.3000000 -0.0000000), wk = 0.0040000 k( 63) = ( 0.1000000 -0.3000000 0.2000000), wk = 0.0040000 k( 64) = ( 0.1000000 -0.3000000 0.4000000), wk = 0.0040000 k( 65) = ( 0.1000000 -0.3000000 -0.4000000), wk = 0.0040000 k( 66) = ( 0.1000000 -0.3000000 -0.2000000), wk = 0.0040000 k( 67) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0040000 k( 68) = ( 0.1000000 -0.2000000 0.2000000), wk = 0.0040000 k( 69) = ( 0.1000000 -0.2000000 0.4000000), wk = 0.0040000 k( 70) = ( 0.1000000 -0.2000000 -0.4000000), wk = 0.0040000 k( 71) = ( 0.1000000 -0.2000000 -0.2000000), wk = 0.0040000 k( 72) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0040000 k( 73) = ( 0.1000000 -0.1000000 0.2000000), wk = 0.0040000 k( 74) = ( 0.1000000 -0.1000000 0.4000000), wk = 0.0040000 k( 75) = ( 0.1000000 -0.1000000 -0.4000000), wk = 0.0040000 k( 76) = ( 0.1000000 -0.1000000 -0.2000000), wk = 0.0040000 k( 77) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0040000 k( 78) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0040000 k( 79) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0040000 k( 80) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0040000 k( 81) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0040000 k( 82) = ( 0.2000000 0.1000000 -0.0000000), wk = 0.0040000 k( 83) = ( 0.2000000 0.1000000 0.2000000), wk = 0.0040000 k( 84) = ( 0.2000000 0.1000000 0.4000000), wk = 0.0040000 k( 85) = ( 0.2000000 0.1000000 -0.4000000), wk = 0.0040000 k( 86) = ( 0.2000000 0.1000000 -0.2000000), wk = 0.0040000 k( 87) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0040000 k( 88) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0040000 k( 89) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0040000 k( 90) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0040000 k( 91) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0040000 k( 92) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0040000 k( 93) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0040000 k( 94) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0040000 k( 95) = ( 0.2000000 0.3000000 -0.4000000), wk = 0.0040000 k( 96) = ( 0.2000000 0.3000000 -0.2000000), wk = 0.0040000 k( 97) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0040000 k( 98) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0040000 k( 99) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0040000 k( 100) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0040000 k( 101) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0040000 k( 102) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0040000 k( 103) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0040000 k( 104) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0040000 k( 105) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0040000 k( 106) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0040000 k( 107) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0040000 k( 108) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0040000 k( 109) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0040000 k( 110) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0040000 k( 111) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0040000 k( 112) = ( 0.2000000 -0.3000000 -0.0000000), wk = 0.0040000 k( 113) = ( 0.2000000 -0.3000000 0.2000000), wk = 0.0040000 k( 114) = ( 0.2000000 -0.3000000 0.4000000), wk = 0.0040000 k( 115) = ( 0.2000000 -0.3000000 -0.4000000), wk = 0.0040000 k( 116) = ( 0.2000000 -0.3000000 -0.2000000), wk = 0.0040000 k( 117) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0040000 k( 118) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0040000 k( 119) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0040000 k( 120) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0040000 k( 121) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0040000 k( 122) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0040000 k( 123) = ( 0.2000000 -0.1000000 0.2000000), wk = 0.0040000 k( 124) = ( 0.2000000 -0.1000000 0.4000000), wk = 0.0040000 k( 125) = ( 0.2000000 -0.1000000 -0.4000000), wk = 0.0040000 k( 126) = ( 0.2000000 -0.1000000 -0.2000000), wk = 0.0040000 k( 127) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0040000 k( 128) = ( 0.3000000 0.0000000 0.2000000), wk = 0.0040000 k( 129) = ( 0.3000000 0.0000000 0.4000000), wk = 0.0040000 k( 130) = ( 0.3000000 0.0000000 -0.4000000), wk = 0.0040000 k( 131) = ( 0.3000000 0.0000000 -0.2000000), wk = 0.0040000 k( 132) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0040000 k( 133) = ( 0.3000000 0.1000000 0.2000000), wk = 0.0040000 k( 134) = ( 0.3000000 0.1000000 0.4000000), wk = 0.0040000 k( 135) = ( 0.3000000 0.1000000 -0.4000000), wk = 0.0040000 k( 136) = ( 0.3000000 0.1000000 -0.2000000), wk = 0.0040000 k( 137) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0040000 k( 138) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0040000 k( 139) = ( 0.3000000 0.2000000 0.4000000), wk = 0.0040000 k( 140) = ( 0.3000000 0.2000000 -0.4000000), wk = 0.0040000 k( 141) = ( 0.3000000 0.2000000 -0.2000000), wk = 0.0040000 k( 142) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0040000 k( 143) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0040000 k( 144) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0040000 k( 145) = ( 0.3000000 0.3000000 -0.4000000), wk = 0.0040000 k( 146) = ( 0.3000000 0.3000000 -0.2000000), wk = 0.0040000 k( 147) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0040000 k( 148) = ( 0.3000000 0.4000000 0.2000000), wk = 0.0040000 k( 149) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0040000 k( 150) = ( 0.3000000 0.4000000 -0.4000000), wk = 0.0040000 k( 151) = ( 0.3000000 0.4000000 -0.2000000), wk = 0.0040000 k( 152) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0040000 k( 153) = ( 0.3000000 -0.5000000 0.2000000), wk = 0.0040000 k( 154) = ( 0.3000000 -0.5000000 0.4000000), wk = 0.0040000 k( 155) = ( 0.3000000 -0.5000000 -0.4000000), wk = 0.0040000 k( 156) = ( 0.3000000 -0.5000000 -0.2000000), wk = 0.0040000 k( 157) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0040000 k( 158) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0040000 k( 159) = ( 0.3000000 -0.4000000 0.4000000), wk = 0.0040000 k( 160) = ( 0.3000000 -0.4000000 -0.4000000), wk = 0.0040000 k( 161) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0040000 k( 162) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0040000 k( 163) = ( 0.3000000 -0.3000000 0.2000000), wk = 0.0040000 k( 164) = ( 0.3000000 -0.3000000 0.4000000), wk = 0.0040000 k( 165) = ( 0.3000000 -0.3000000 -0.4000000), wk = 0.0040000 k( 166) = ( 0.3000000 -0.3000000 -0.2000000), wk = 0.0040000 k( 167) = ( 0.3000000 -0.2000000 0.0000000), wk = 0.0040000 k( 168) = ( 0.3000000 -0.2000000 0.2000000), wk = 0.0040000 k( 169) = ( 0.3000000 -0.2000000 0.4000000), wk = 0.0040000 k( 170) = ( 0.3000000 -0.2000000 -0.4000000), wk = 0.0040000 k( 171) = ( 0.3000000 -0.2000000 -0.2000000), wk = 0.0040000 k( 172) = ( 0.3000000 -0.1000000 0.0000000), wk = 0.0040000 k( 173) = ( 0.3000000 -0.1000000 0.2000000), wk = 0.0040000 k( 174) = ( 0.3000000 -0.1000000 0.4000000), wk = 0.0040000 k( 175) = ( 0.3000000 -0.1000000 -0.4000000), wk = 0.0040000 k( 176) = ( 0.3000000 -0.1000000 -0.2000000), wk = 0.0040000 k( 177) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0040000 k( 178) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0040000 k( 179) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0040000 k( 180) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0040000 k( 181) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0040000 k( 182) = ( 0.4000000 0.1000000 -0.0000000), wk = 0.0040000 k( 183) = ( 0.4000000 0.1000000 0.2000000), wk = 0.0040000 k( 184) = ( 0.4000000 0.1000000 0.4000000), wk = 0.0040000 k( 185) = ( 0.4000000 0.1000000 -0.4000000), wk = 0.0040000 k( 186) = ( 0.4000000 0.1000000 -0.2000000), wk = 0.0040000 k( 187) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0040000 k( 188) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0040000 k( 189) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0040000 k( 190) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0040000 k( 191) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0040000 k( 192) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0040000 k( 193) = ( 0.4000000 0.3000000 0.2000000), wk = 0.0040000 k( 194) = ( 0.4000000 0.3000000 0.4000000), wk = 0.0040000 k( 195) = ( 0.4000000 0.3000000 -0.4000000), wk = 0.0040000 k( 196) = ( 0.4000000 0.3000000 -0.2000000), wk = 0.0040000 k( 197) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0040000 k( 198) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0040000 k( 199) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0040000 k( 200) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0040000 k( 201) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0040000 k( 202) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0040000 k( 203) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0040000 k( 204) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0040000 k( 205) = ( 0.4000000 -0.5000000 -0.4000000), wk = 0.0040000 k( 206) = ( 0.4000000 -0.5000000 -0.2000000), wk = 0.0040000 k( 207) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0040000 k( 208) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0040000 k( 209) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0040000 k( 210) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0040000 k( 211) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0040000 k( 212) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0040000 k( 213) = ( 0.4000000 -0.3000000 0.2000000), wk = 0.0040000 k( 214) = ( 0.4000000 -0.3000000 0.4000000), wk = 0.0040000 k( 215) = ( 0.4000000 -0.3000000 -0.4000000), wk = 0.0040000 k( 216) = ( 0.4000000 -0.3000000 -0.2000000), wk = 0.0040000 k( 217) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0040000 k( 218) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0040000 k( 219) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0040000 k( 220) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0040000 k( 221) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0040000 k( 222) = ( 0.4000000 -0.1000000 -0.0000000), wk = 0.0040000 k( 223) = ( 0.4000000 -0.1000000 0.2000000), wk = 0.0040000 k( 224) = ( 0.4000000 -0.1000000 0.4000000), wk = 0.0040000 k( 225) = ( 0.4000000 -0.1000000 -0.4000000), wk = 0.0040000 k( 226) = ( 0.4000000 -0.1000000 -0.2000000), wk = 0.0040000 k( 227) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0020000 k( 228) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0040000 k( 229) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0040000 k( 230) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0040000 k( 231) = ( -0.5000000 0.1000000 0.2000000), wk = 0.0040000 k( 232) = ( -0.5000000 0.1000000 0.4000000), wk = 0.0040000 k( 233) = ( -0.5000000 0.1000000 -0.4000000), wk = 0.0040000 k( 234) = ( -0.5000000 0.1000000 -0.2000000), wk = 0.0040000 k( 235) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0040000 k( 236) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0040000 k( 237) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0040000 k( 238) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0040000 k( 239) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0040000 k( 240) = ( -0.5000000 0.3000000 0.0000000), wk = 0.0040000 k( 241) = ( -0.5000000 0.3000000 0.2000000), wk = 0.0040000 k( 242) = ( -0.5000000 0.3000000 0.4000000), wk = 0.0040000 k( 243) = ( -0.5000000 0.3000000 -0.4000000), wk = 0.0040000 k( 244) = ( -0.5000000 0.3000000 -0.2000000), wk = 0.0040000 k( 245) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0040000 k( 246) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0040000 k( 247) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0040000 k( 248) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0040000 k( 249) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0040000 k( 250) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 251) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0040000 k( 252) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0040000 Dense grid: 35951 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 282, 34) NL pseudopotentials 0.16 Mb ( 141, 76) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 997) G-vector shells 0.01 Mb ( 915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 282, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.99516, renormalised to 26.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 23.1 secs total energy = -200.97130108 Ry Harris-Foulkes estimate = -202.83564247 Ry estimated scf accuracy < 2.24014574 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-03, avg # of iterations = 3.3 total cpu time spent up to now is 41.9 secs total energy = -201.41249769 Ry Harris-Foulkes estimate = -204.98789208 Ry estimated scf accuracy < 9.37230772 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 58.5 secs total energy = -202.41279695 Ry Harris-Foulkes estimate = -202.47436393 Ry estimated scf accuracy < 0.20883476 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 72.9 secs total energy = -202.44597074 Ry Harris-Foulkes estimate = -202.44897337 Ry estimated scf accuracy < 0.00611075 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 4.5 total cpu time spent up to now is 95.7 secs total energy = -202.44970027 Ry Harris-Foulkes estimate = -202.45196213 Ry estimated scf accuracy < 0.00676219 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 1.9 total cpu time spent up to now is 108.1 secs total energy = -202.45042740 Ry Harris-Foulkes estimate = -202.45059443 Ry estimated scf accuracy < 0.00040855 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 3.3 total cpu time spent up to now is 124.5 secs total energy = -202.45060763 Ry Harris-Foulkes estimate = -202.45062374 Ry estimated scf accuracy < 0.00005188 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.1 total cpu time spent up to now is 135.7 secs total energy = -202.45061115 Ry Harris-Foulkes estimate = -202.45061240 Ry estimated scf accuracy < 0.00000339 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 153.9 secs total energy = -202.45061441 Ry Harris-Foulkes estimate = -202.45061603 Ry estimated scf accuracy < 0.00000541 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 165.1 secs total energy = -202.45061373 Ry Harris-Foulkes estimate = -202.45061459 Ry estimated scf accuracy < 0.00000174 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 182.5 secs total energy = -202.45061447 Ry Harris-Foulkes estimate = -202.45061453 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 193.6 secs total energy = -202.45061443 Ry Harris-Foulkes estimate = -202.45061447 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 211.6 secs total energy = -202.45061447 Ry Harris-Foulkes estimate = -202.45061447 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 222.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4485 PWs) bands (ev): -37.3572 -37.3572 -12.3887 -12.3887 -10.9270 -10.9270 -0.1644 -0.1644 0.8373 0.8373 2.4061 2.4061 3.4215 3.4215 3.6711 3.6711 4.2406 4.2406 4.7809 4.7809 4.8076 4.8076 5.2186 5.2186 6.1722 6.1722 7.9663 7.9663 11.2457 11.2457 14.0506 14.0506 18.7911 18.7911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1312 ( 4509 PWs) bands (ev): -37.3572 -37.3572 -12.3279 -12.3279 -11.0188 -11.0188 0.0598 0.0598 0.8493 0.8493 2.4124 2.4124 3.4221 3.4221 3.6700 3.6700 4.1351 4.1351 4.7375 4.7375 4.8121 4.8121 4.8836 4.8836 6.2133 6.2133 8.0068 8.0068 11.5716 11.5716 14.0947 14.0947 18.9296 18.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 4520 PWs) bands (ev): -37.3572 -37.3572 -12.2087 -12.2087 -11.1873 -11.1873 0.4891 0.4891 0.8720 0.8720 2.4422 2.4422 3.4428 3.4428 3.6364 3.6364 3.7334 3.7334 4.5276 4.5276 4.6697 4.6697 4.8564 4.8564 6.2449 6.2449 8.0704 8.0704 12.0896 12.0896 14.1570 14.1570 19.3734 19.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.0328 ( 4488 PWs) bands (ev): -37.3545 -37.3545 -12.2837 -12.2837 -10.9108 -10.9108 -0.0081 -0.0081 0.8278 0.8278 2.4599 2.4599 3.2251 3.2251 3.4025 3.4025 4.0524 4.0524 4.6925 4.6925 4.9994 4.9994 5.2442 5.2442 6.0465 6.0465 7.6817 7.6817 11.6732 11.6732 14.5154 14.5154 18.5383 18.5383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292 0.0984 ( 4494 PWs) bands (ev): -37.3544 -37.3544 -12.2524 -12.2524 -10.9573 -10.9573 0.1120 0.1120 0.8286 0.8286 2.4547 2.4547 3.2348 3.2348 3.3965 3.3965 4.0268 4.0268 4.5253 4.5253 4.9552 4.9552 5.2481 5.2481 6.0907 6.0907 7.6809 7.6809 11.8513 11.8513 14.4684 14.4684 18.7832 18.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292 0.2297 ( 4498 PWs) bands (ev): -37.3544 -37.3544 -12.1349 -12.1349 -11.1220 -11.1220 0.5147 0.5147 0.8295 0.8295 2.4707 2.4707 3.2545 3.2545 3.3743 3.3743 3.9223 3.9223 4.0549 4.0549 4.9383 4.9383 5.1456 5.1456 6.1559 6.1559 7.7002 7.7002 12.3527 12.3527 14.4625 14.4625 19.3670 19.3670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.2952 ( 4503 PWs) bands (ev): -37.3544 -37.3544 -12.0911 -12.0911 -11.1797 -11.1797 0.6495 0.6495 0.8205 0.8205 2.5055 2.5055 3.2411 3.2411 3.3576 3.3576 3.8338 3.8338 3.9841 3.9841 4.9567 4.9567 5.1023 5.1023 6.1436 6.1436 7.7151 7.7151 12.4773 12.4773 14.5154 14.5154 19.3859 19.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.1640 ( 4498 PWs) bands (ev): -37.3544 -37.3544 -12.1983 -12.1983 -11.0344 -11.0344 0.2685 0.2685 0.8441 0.8441 2.4833 2.4833 3.2143 3.2143 3.3890 3.3890 4.0153 4.0153 4.3256 4.3256 5.0362 5.0362 5.1072 5.1072 6.0822 6.0822 7.6893 7.6893 12.0608 12.0608 14.5548 14.5548 18.7249 18.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584-0.0656 ( 4492 PWs) bands (ev): -37.3472 -37.3472 -11.9947 -11.9947 -10.8678 -10.8678 0.3902 0.3902 0.8899 0.8899 2.3861 2.3861 2.5360 2.5360 2.9868 2.9868 3.9769 3.9769 4.5424 4.5424 4.7699 4.7699 5.5607 5.5607 5.7294 5.7294 7.3132 7.3132 12.5462 12.5462 15.5991 15.5991 18.0120 18.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584 0.0657 ( 4492 PWs) bands (ev): -37.3472 -37.3472 -11.9914 -11.9914 -10.8732 -10.8732 0.4509 0.4509 0.8577 0.8577 2.3990 2.3990 2.5218 2.5218 3.0023 3.0023 3.9843 3.9843 4.3865 4.3865 4.8473 4.8473 5.5127 5.5127 5.7642 5.7642 7.3209 7.3209 12.6979 12.6979 15.3840 15.3840 18.2364 18.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584 0.1969 ( 4490 PWs) bands (ev): -37.3471 -37.3471 -11.8892 -11.8892 -11.0084 -11.0084 0.5956 0.5956 0.9955 0.9955 2.3140 2.3140 2.5153 2.5153 3.0007 3.0007 3.9411 3.9411 4.1613 4.1613 4.9879 4.9879 5.4569 5.4569 5.8219 5.8219 7.1226 7.1226 13.1123 13.1123 15.1233 15.1233 19.0074 19.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2584-0.3280 ( 4493 PWs) bands (ev): -37.3471 -37.3471 -11.8131 -11.8131 -11.1026 -11.1026 0.6224 0.6224 1.1196 1.1196 2.2342 2.2342 2.5407 2.5407 2.9890 2.9890 3.9156 3.9156 4.1597 4.1597 4.9863 4.9863 5.4116 5.4116 5.8765 5.8765 7.0150 7.0150 13.1738 13.1738 15.1899 15.1899 19.6298 19.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584-0.1968 ( 4489 PWs) bands (ev): -37.3472 -37.3472 -11.8962 -11.8962 -10.9980 -10.9980 0.5070 0.5070 1.0278 1.0278 2.2835 2.2835 2.5581 2.5581 2.9714 2.9714 3.9270 3.9270 4.3432 4.3432 4.9516 4.9516 5.4898 5.4898 5.8049 5.8049 7.0980 7.0980 12.8286 12.8286 15.4676 15.4676 18.6239 18.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3875-0.0983 ( 4485 PWs) bands (ev): -37.3382 -37.3382 -11.6043 -11.6043 -10.8140 -10.8140 0.7249 0.7249 1.1450 1.1450 1.4831 1.4831 2.2481 2.2481 3.0964 3.0964 3.8312 3.8312 4.1309 4.1309 4.4148 4.4148 5.3031 5.3031 5.9241 5.9241 7.3387 7.3387 13.1675 13.1675 16.5670 16.5670 17.6974 17.6974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3875 0.0329 ( 4491 PWs) bands (ev): -37.3382 -37.3382 -11.6184 -11.6184 -10.7986 -10.7986 0.8843 0.8843 1.0444 1.0444 1.5155 1.5155 2.2066 2.2066 3.1180 3.1180 3.6712 3.6712 4.0926 4.0926 4.4612 4.4612 5.3524 5.3524 5.8476 5.8476 7.3845 7.3845 13.4956 13.4956 16.2728 16.2728 17.5437 17.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3875 0.1641 ( 4480 PWs) bands (ev): -37.3381 -37.3381 -11.5414 -11.5414 -10.8914 -10.8914 0.7550 0.7550 1.1269 1.1269 1.6162 1.6162 2.1920 2.1920 3.1392 3.1392 3.7081 3.7081 4.0584 4.0584 4.6587 4.6587 5.4070 5.4070 5.7620 5.7620 7.0257 7.0257 13.9016 13.9016 15.6405 15.6405 18.0301 18.0301 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 = 0.0000 0.3875-0.3608 ( 4475 PWs) bands (ev): -37.3381 -37.3381 -11.4575 -11.4575 -10.9864 -10.9864 0.6506 0.6506 1.0806 1.0806 1.7126 1.7126 2.2169 2.2169 3.1399 3.1399 3.9338 3.9338 4.0304 4.0304 4.7495 4.7495 5.4716 5.4716 5.7033 5.7033 6.7465 6.7465 13.7196 13.7196 15.6776 15.6776 18.3295 18.3295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3875-0.2296 ( 4476 PWs) bands (ev): -37.3381 -37.3381 -11.5115 -11.5115 -10.9234 -10.9234 0.6252 0.6252 1.1006 1.1006 1.6305 1.6305 2.2525 2.2525 3.1167 3.1167 3.9371 3.9371 4.1232 4.1232 4.5839 4.5839 5.3849 5.3849 5.8602 5.8602 6.9307 6.9307 13.2937 13.2937 16.0684 16.0684 18.2855 18.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5167-0.1311 ( 4483 PWs) bands (ev): -37.3309 -37.3309 -11.2538 -11.2538 -10.7707 -10.7707 0.3238 0.3238 1.1181 1.1181 1.9593 1.9593 2.0492 2.0492 2.9570 2.9570 3.3974 3.3974 3.9349 3.9349 4.4137 4.4137 4.8943 4.8943 6.1565 6.1565 7.5141 7.5141 13.2238 13.2238 16.2623 16.2623 17.7240 17.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5167 0.0001 ( 4484 PWs) bands (ev): -37.3309 -37.3309 -11.2639 -11.2639 -10.7621 -10.7621 0.3325 0.3325 1.4637 1.4637 1.8587 1.8587 1.9438 1.9438 2.7056 2.7056 3.4079 3.4079 3.9324 3.9324 4.4455 4.4455 4.9328 4.9328 6.0753 6.0753 7.5147 7.5147 13.6803 13.6803 16.4798 16.4798 16.8587 16.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5167 0.1313 ( 4481 PWs) bands (ev): -37.3309 -37.3309 -11.2118 -11.2118 -10.8202 -10.8202 0.2879 0.2879 1.2646 1.2646 1.8770 1.8770 2.2568 2.2568 2.7044 2.7044 3.4248 3.4248 3.9616 3.9616 4.4830 4.4830 5.0624 5.0624 5.9427 5.9427 7.1822 7.1822 14.2343 14.2343 15.9750 15.9750 16.8068 16.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5167-0.3936 ( 4488 PWs) bands (ev): -37.3309 -37.3309 -11.1532 -11.1532 -10.8811 -10.8811 0.2402 0.2402 1.0054 1.0054 1.8980 1.8980 2.3830 2.3830 3.0238 3.0238 3.4289 3.4289 3.9710 3.9710 4.5031 4.5031 5.0955 5.0955 5.9433 5.9433 6.9558 6.9558 13.9607 13.9607 15.9439 15.9439 17.1514 17.1514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5167-0.2623 ( 4488 PWs) bands (ev): -37.3309 -37.3309 -11.1905 -11.1905 -10.8391 -10.8391 0.2622 0.2622 0.9260 0.9260 1.9535 1.9535 2.2733 2.2733 3.1433 3.1433 3.4127 3.4127 3.9523 3.9523 4.4268 4.4268 5.0149 5.0149 6.0761 6.0761 7.1677 7.1677 13.3819 13.3819 16.0641 16.0641 17.6002 17.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6459 0.1639 ( 4488 PWs) bands (ev): -37.3281 -37.3281 -11.1094 -11.1094 -10.7546 -10.7546 0.0027 0.0027 1.4468 1.4468 1.8660 1.8660 2.0706 2.0706 2.7939 2.7939 3.5539 3.5539 3.6632 3.6632 4.5414 4.5414 4.6411 4.6411 6.2351 6.2351 7.5965 7.5965 13.1333 13.1333 16.0193 16.0193 17.6227 17.6227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6459 0.2951 ( 4487 PWs) bands (ev): -37.3281 -37.3281 -11.0892 -11.0892 -10.7775 -10.7775 -0.0161 -0.0161 1.4865 1.4865 1.8388 1.8388 2.1832 2.1832 2.7027 2.7027 3.5658 3.5658 3.6631 3.6631 4.5403 4.5403 4.7235 4.7235 6.1613 6.1613 7.4377 7.4377 13.4703 13.4703 16.0907 16.0907 17.1610 17.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6459 0.4263 ( 4482 PWs) bands (ev): -37.3281 -37.3281 -11.0482 -11.0482 -10.8228 -10.8228 -0.0423 -0.0423 1.6730 1.6730 1.7901 1.7901 2.0567 2.0567 2.7730 2.7730 3.5681 3.5681 3.6626 3.6626 4.5674 4.5674 4.8511 4.8511 6.0157 6.0157 7.1837 7.1837 14.1155 14.1155 16.1199 16.1199 16.5191 16.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0818-0.0328 ( 4488 PWs) bands (ev): -37.3545 -37.3545 -12.2837 -12.2837 -10.9108 -10.9108 -0.0081 -0.0081 0.8278 0.8278 2.4599 2.4599 3.2251 3.2251 3.4025 3.4025 4.0524 4.0524 4.6925 4.6925 4.9994 4.9994 5.2442 5.2442 6.0465 6.0465 7.6817 7.6817 11.6732 11.6732 14.5154 14.5154 18.5383 18.5383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0818 0.0984 ( 4494 PWs) bands (ev): -37.3544 -37.3544 -12.2524 -12.2524 -10.9573 -10.9573 0.1120 0.1120 0.8286 0.8286 2.4547 2.4547 3.2348 3.2348 3.3965 3.3965 4.0268 4.0268 4.5253 4.5253 4.9552 4.9552 5.2481 5.2481 6.0907 6.0907 7.6809 7.6809 11.8513 11.8513 14.4684 14.4684 18.7832 18.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0818 0.2297 ( 4498 PWs) bands (ev): -37.3544 -37.3544 -12.1349 -12.1349 -11.1220 -11.1220 0.5147 0.5147 0.8295 0.8295 2.4707 2.4707 3.2545 3.2545 3.3743 3.3743 3.9223 3.9223 4.0549 4.0549 4.9383 4.9383 5.1456 5.1456 6.1559 6.1559 7.7002 7.7002 12.3527 12.3527 14.4625 14.4625 19.3670 19.3670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0818-0.2952 ( 4503 PWs) bands (ev): -37.3544 -37.3544 -12.0911 -12.0911 -11.1797 -11.1797 0.6495 0.6495 0.8205 0.8205 2.5055 2.5055 3.2411 3.2411 3.3576 3.3576 3.8338 3.8338 3.9841 3.9841 4.9567 4.9567 5.1023 5.1023 6.1436 6.1436 7.7151 7.7151 12.4773 12.4773 14.5154 14.5154 19.3859 19.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0818-0.1640 ( 4498 PWs) bands (ev): -37.3544 -37.3544 -12.1983 -12.1983 -11.0344 -11.0344 0.2685 0.2685 0.8441 0.8441 2.4833 2.4833 3.2143 3.2143 3.3890 3.3890 4.0153 4.0153 4.3256 4.3256 5.0362 5.0362 5.1072 5.1072 6.0822 6.0822 7.6893 7.6893 12.0608 12.0608 14.5548 14.5548 18.7249 18.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0474-0.0656 ( 4502 PWs) bands (ev): -37.3562 -37.3562 -12.3317 -12.3317 -10.9278 -10.9278 -0.0911 -0.0911 0.8359 0.8359 2.3479 2.3479 3.2979 3.2979 3.6834 3.6834 4.1011 4.1011 4.7439 4.7439 4.8551 4.8551 5.0799 5.0799 6.0094 6.0094 7.9725 7.9725 11.6022 11.6022 14.4967 14.4967 18.3609 18.3609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0474 0.0657 ( 4503 PWs) bands (ev): -37.3562 -37.3562 -12.3319 -12.3319 -10.9279 -10.9279 -0.0687 -0.0687 0.8322 0.8322 2.3253 2.3253 3.3197 3.3197 3.6864 3.6864 4.0130 4.0130 4.7022 4.7022 4.7670 4.7670 5.2544 5.2544 6.0694 6.0694 7.9491 7.9491 11.5845 11.5845 14.4304 14.4304 18.7149 18.7149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0474 0.1969 ( 4496 PWs) bands (ev): -37.3562 -37.3562 -12.2249 -12.2249 -11.0837 -11.0837 0.3201 0.3201 0.8529 0.8529 2.3155 2.3155 3.3488 3.3488 3.6875 3.6875 3.7891 3.7891 4.3718 4.3718 4.6908 4.6908 5.1060 5.1060 6.1589 6.1589 8.0156 8.0156 12.0803 12.0803 14.4327 14.4327 19.2476 19.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0474-0.3280 ( 4504 PWs) bands (ev): -37.3562 -37.3562 -12.1423 -12.1423 -11.1954 -11.1954 0.5710 0.5710 0.8732 0.8732 2.3727 2.3727 3.2767 3.2767 3.6321 3.6321 3.7149 3.7149 4.2060 4.2060 4.6286 4.6286 5.0633 5.0633 6.1239 6.1239 8.0776 8.0776 12.4057 12.4057 14.4926 14.4926 19.0767 19.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0474-0.1968 ( 4496 PWs) bands (ev): -37.3562 -37.3562 -12.2244 -12.2244 -11.0835 -11.0835 0.2694 0.2694 0.8587 0.8587 2.3888 2.3888 3.2515 3.2515 3.6787 3.6787 4.0426 4.0426 4.3729 4.3729 4.6618 4.6618 5.0086 5.0086 6.0517 6.0517 8.0521 8.0521 12.1027 12.1027 14.5480 14.5480 18.4412 18.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1766-0.0983 ( 4493 PWs) bands (ev): -37.3526 -37.3526 -12.1768 -12.1768 -10.9119 -10.9119 0.1077 0.1077 0.8328 0.8328 2.3350 2.3350 3.0228 3.0228 3.3079 3.3079 3.9716 3.9716 4.5941 4.5941 4.9610 4.9610 5.1534 5.1534 5.8190 5.8190 7.6788 7.6788 12.2385 12.2385 15.2796 15.2796 17.8842 17.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1766 0.0329 ( 4490 PWs) bands (ev): -37.3526 -37.3526 -12.2069 -12.2069 -10.8691 -10.8691 0.0557 0.0557 0.8130 0.8130 2.2905 2.2905 3.0472 3.0472 3.3343 3.3343 3.9670 3.9670 4.6109 4.6109 4.8551 4.8551 5.3561 5.3561 5.8304 5.8304 7.6785 7.6785 12.1136 12.1136 15.1437 15.1437 18.2188 18.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1766 0.1641 ( 4490 PWs) bands (ev): -37.3526 -37.3526 -12.1203 -12.1203 -10.9929 -10.9929 0.3580 0.3580 0.8143 0.8143 2.2708 2.2708 3.0484 3.0484 3.3098 3.3098 3.9144 3.9144 4.2049 4.2049 4.8559 4.8559 5.2989 5.2989 5.9654 5.9654 7.6816 7.6816 12.4849 12.4849 15.0050 15.0050 18.8975 18.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1766-0.3608 ( 4492 PWs) bands (ev): -37.3525 -37.3525 -12.0129 -12.0129 -11.1353 -11.1353 0.6791 0.6791 0.7927 0.7927 2.3108 2.3108 3.0131 3.0131 3.2745 3.2745 3.8419 3.8419 3.9469 3.9469 4.8492 4.8492 5.2159 5.2159 5.9825 5.9825 7.7069 7.7069 12.8434 12.8434 15.0248 15.0248 19.0337 19.0337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1766-0.2296 ( 4492 PWs) bands (ev): -37.3526 -37.3526 -12.0589 -12.0589 -11.0744 -11.0744 0.4489 0.4489 0.8491 0.8491 2.3816 2.3816 2.9701 2.9701 3.2587 3.2587 3.9235 3.9235 4.1687 4.1687 4.9132 4.9132 5.1392 5.1392 5.8876 5.8876 7.7058 7.7058 12.6782 12.6782 15.2048 15.2048 18.2276 18.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3058-0.1311 ( 4483 PWs) bands (ev): -37.3450 -37.3450 -11.8591 -11.8591 -10.8685 -10.8685 0.4284 0.4284 0.9645 0.9645 2.1452 2.1452 2.3970 2.3970 2.7719 2.7719 4.0623 4.0623 4.5195 4.5195 4.7199 4.7199 5.4295 5.4295 5.5755 5.5755 7.2222 7.2222 12.9947 12.9947 16.3625 16.3625 17.6010 17.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3058 0.0001 ( 4479 PWs) bands (ev): -37.3450 -37.3450 -11.9097 -11.9097 -10.8031 -10.8031 0.4538 0.4538 0.8533 0.8533 2.1374 2.1374 2.4512 2.4512 2.8204 2.8204 4.0937 4.0937 4.3948 4.3948 4.6711 4.6711 5.3967 5.3967 5.6122 5.6122 7.3789 7.3789 12.9717 12.9717 16.1570 16.1570 17.7179 17.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3058 0.1313 ( 4483 PWs) bands (ev): -37.3450 -37.3450 -11.8490 -11.8490 -10.8842 -10.8842 0.6002 0.6002 0.8886 0.8886 2.0658 2.0658 2.4308 2.4308 2.8423 2.8423 4.0513 4.0513 4.1695 4.1695 4.8596 4.8596 5.3600 5.3600 5.6487 5.6487 7.2656 7.2656 13.2753 13.2753 15.7313 15.7313 18.4833 18.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3058-0.3936 ( 4486 PWs) bands (ev): -37.3450 -37.3450 -11.7375 -11.7375 -11.0228 -11.0228 0.6378 0.6378 1.0644 1.0644 2.0072 2.0072 2.3498 2.3498 2.8491 2.8491 4.0252 4.0252 4.1612 4.1612 4.9348 4.9348 5.3026 5.3026 5.7264 5.7264 7.0581 7.0581 13.4715 13.4715 15.6781 15.6781 19.0012 19.0012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3058-0.2623 ( 4486 PWs) bands (ev): -37.3450 -37.3450 -11.7464 -11.7464 -11.0106 -11.0106 0.5499 0.5499 1.0815 1.0815 2.0313 2.0313 2.3683 2.3683 2.8021 2.8021 4.0187 4.0187 4.3648 4.3648 4.8871 4.8871 5.3451 5.3451 5.6643 5.6643 7.0350 7.0350 13.2775 13.2775 15.9899 15.9899 18.4987 18.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4349-0.1639 ( 4477 PWs) bands (ev): -37.3363 -37.3363 -11.4756 -11.4756 -10.8144 -10.8144 0.6651 0.6651 1.0249 1.0249 1.5318 1.5318 2.0690 2.0690 2.9229 2.9229 3.9018 3.9018 4.2912 4.2912 4.4624 4.4624 5.1811 5.1811 5.7401 5.7401 7.1724 7.1724 13.3405 13.3405 16.6770 16.6770 17.9077 17.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4349-0.0327 ( 4466 PWs) bands (ev): -37.3363 -37.3363 -11.5275 -11.5275 -10.7556 -10.7556 0.8036 0.8036 1.0448 1.0448 1.5173 1.5173 2.0395 2.0395 2.9243 2.9243 3.6034 3.6034 4.2851 4.2851 4.4393 4.4393 5.1283 5.1283 5.7616 5.7616 7.4098 7.4098 13.4882 13.4882 16.9015 16.9015 17.1743 17.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4349 0.0985 ( 4477 PWs) bands (ev): -37.3363 -37.3363 -11.4907 -11.4907 -10.8009 -10.8009 0.8175 0.8175 1.0665 1.0665 1.5478 1.5478 2.0129 2.0129 2.9908 2.9908 3.5086 3.5086 4.2557 4.2557 4.5493 4.5493 5.1647 5.1647 5.6945 5.6945 7.2379 7.2379 13.8866 13.8866 16.2177 16.2177 17.5646 17.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4349-0.4263 ( 4484 PWs) bands (ev): -37.3363 -37.3363 -11.3988 -11.3988 -10.9049 -10.9049 0.7040 0.7040 1.0209 1.0209 1.6209 1.6209 1.9913 1.9913 3.0179 3.0179 3.7874 3.7874 4.2261 4.2261 4.7160 4.7160 5.1672 5.1672 5.6578 5.6578 6.8816 6.8816 13.9465 13.9465 16.0906 16.0906 17.8230 17.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4349-0.2951 ( 4472 PWs) bands (ev): -37.3363 -37.3363 -11.3859 -11.3859 -10.9168 -10.9168 0.6320 0.6320 0.9710 0.9710 1.6282 1.6282 2.0111 2.0111 2.9966 2.9966 4.0279 4.0279 4.2260 4.2260 4.6240 4.6240 5.3169 5.3169 5.5955 5.5955 6.8323 6.8323 13.5863 13.5863 16.3248 16.3248 18.0087 18.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7277 0.1311 ( 4491 PWs) bands (ev): -37.3299 -37.3299 -11.1754 -11.1754 -10.7717 -10.7717 0.2628 0.2628 1.0462 1.0462 1.8303 1.8303 2.0831 2.0831 3.0652 3.0652 3.2775 3.2775 3.9803 3.9803 4.5208 4.5208 4.8879 4.8879 5.9425 5.9425 7.3957 7.3957 13.4178 13.4178 16.2702 16.2702 17.5643 17.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7277 0.2623 ( 4492 PWs) bands (ev): -37.3299 -37.3299 -11.2024 -11.2024 -10.7453 -10.7453 0.2733 0.2733 1.3524 1.3524 1.8177 1.8177 1.9739 1.9739 2.7790 2.7790 3.2621 3.2621 3.9803 3.9803 4.4827 4.4827 4.8747 4.8747 5.9751 5.9751 7.5009 7.5009 13.5418 13.5418 16.3727 16.3727 17.3113 17.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7277 0.3936 ( 4491 PWs) bands (ev): -37.3298 -37.3298 -11.1759 -11.1759 -10.7765 -10.7765 0.2499 0.2499 1.4173 1.4173 1.8129 1.8129 2.1745 2.1745 2.5320 2.5320 3.2877 3.2877 4.0057 4.0057 4.5054 4.5054 4.9450 4.9450 5.8766 5.8766 7.3137 7.3137 14.0455 14.0455 16.5346 16.5346 16.6243 16.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7277-0.1313 ( 4493 PWs) bands (ev): -37.3298 -37.3298 -11.1215 -11.1215 -10.8332 -10.8332 0.2194 0.2194 1.1843 1.1843 1.7524 1.7524 2.3058 2.3058 2.8110 2.8110 3.3189 3.3189 4.0445 4.0445 4.5635 4.5635 4.9756 4.9756 5.7999 5.7999 7.0745 7.0745 14.2475 14.2475 16.2610 16.2610 16.7974 16.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7277-0.0001 ( 4487 PWs) bands (ev): -37.3298 -37.3298 -11.1217 -11.1217 -10.8298 -10.8298 0.2217 0.2217 0.9953 0.9953 1.8027 1.8027 2.2106 2.2106 3.1026 3.1026 3.3168 3.3168 4.0065 4.0065 4.5882 4.5882 4.9614 4.9614 5.8084 5.8084 7.1396 7.1396 13.8042 13.8042 16.2871 16.2871 17.1579 17.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5985 0.0983 ( 4488 PWs) bands (ev): -37.3281 -37.3281 -11.1085 -11.1085 -10.7567 -10.7567 0.0491 0.0491 1.5357 1.5357 1.8447 1.8447 2.0759 2.0759 2.6587 2.6587 3.5701 3.5701 3.6433 3.6433 4.3412 4.3412 4.8857 4.8857 6.0826 6.0826 7.5947 7.5947 13.6158 13.6158 16.0485 16.0485 17.3399 17.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5985 0.2296 ( 4486 PWs) bands (ev): -37.3281 -37.3281 -11.0915 -11.0915 -10.7754 -10.7754 0.0150 0.0150 1.4482 1.4482 1.8335 1.8335 2.1565 2.1565 2.8355 2.8355 3.5340 3.5340 3.6453 3.6453 4.2737 4.2737 4.9495 4.9495 6.1143 6.1143 7.4448 7.4448 13.5793 13.5793 15.9113 15.9113 17.4964 17.4964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5985 0.3608 ( 4485 PWs) bands (ev): -37.3281 -37.3281 -11.0527 -11.0527 -10.8182 -10.8182 -0.0170 -0.0170 1.4985 1.4985 1.7756 1.7756 2.2996 2.2996 2.7884 2.7884 3.5392 3.5392 3.6481 3.6481 4.3136 4.3136 5.0297 5.0297 6.0211 6.0211 7.1972 7.1972 14.0561 14.0561 15.9445 15.9445 16.9822 16.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5985-0.1641 ( 4483 PWs) bands (ev): -37.3281 -37.3281 -11.0488 -11.0488 -10.8229 -10.8229 -0.0033 -0.0033 1.7070 1.7070 1.7861 1.7861 2.0292 2.0292 2.7618 2.7618 3.5682 3.5682 3.6484 3.6484 4.3685 4.3685 5.0468 5.0468 5.9272 5.9272 7.1862 7.1862 14.5238 14.5238 15.9953 15.9953 16.5244 16.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5985-0.0329 ( 4484 PWs) bands (ev): -37.3281 -37.3281 -11.0870 -11.0870 -10.7812 -10.7812 0.0356 0.0356 1.6643 1.6643 1.8012 1.8012 2.1533 2.1533 2.5029 2.5029 3.5875 3.5875 3.6456 3.6456 4.3945 4.3945 4.9411 4.9411 5.9754 5.9754 7.4369 7.4369 14.1820 14.1820 16.1381 16.1381 16.7068 16.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4693 0.0656 ( 4486 PWs) bands (ev): -37.3317 -37.3317 -11.3142 -11.3142 -10.7731 -10.7731 0.4417 0.4417 1.3030 1.3030 1.8949 1.8949 2.0836 2.0836 2.8265 2.8265 3.4106 3.4106 3.8827 3.8827 4.2499 4.2499 5.0961 5.0961 6.0955 6.0955 7.6007 7.6007 13.7956 13.7956 16.3126 16.3126 17.3491 17.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4693 0.1968 ( 4491 PWs) bands (ev): -37.3317 -37.3317 -11.2590 -11.2590 -10.8333 -10.8333 0.3779 0.3779 0.9824 0.9824 2.0462 2.0462 2.2529 2.2529 3.0711 3.0711 3.4214 3.4214 3.8832 3.8832 4.2762 4.2762 5.1635 5.1635 6.1010 6.1010 7.2587 7.2587 13.6775 13.6775 15.9173 15.9173 17.6962 17.6962 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 = 0.1000-0.4693 0.3280 ( 4490 PWs) bands (ev): -37.3317 -37.3317 -11.1922 -11.1922 -10.9061 -10.9061 0.3201 0.3201 0.9148 0.9148 2.0279 2.0279 2.4066 2.4066 3.1819 3.1819 3.4303 3.4303 3.8586 3.8586 4.3833 4.3833 5.2817 5.2817 6.0131 6.0131 6.8877 6.8877 14.0447 14.0447 15.6141 15.6141 17.6480 17.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4693-0.1969 ( 4492 PWs) bands (ev): -37.3317 -37.3317 -11.2300 -11.2300 -10.8671 -10.8671 0.3585 0.3585 1.0640 1.0640 2.0101 2.0101 2.3285 2.3285 2.9611 2.9611 3.4250 3.4250 3.8788 3.8788 4.3735 4.3735 5.2840 5.2840 5.9450 5.9450 7.0414 7.0414 14.5243 14.5243 15.5391 15.5391 17.2048 17.2048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4693-0.0657 ( 4485 PWs) bands (ev): -37.3317 -37.3317 -11.3011 -11.3011 -10.7892 -10.7892 0.4295 0.4295 1.3682 1.3682 1.9550 1.9550 2.0428 2.0428 2.7432 2.7432 3.4169 3.4169 3.8818 3.8818 4.2909 4.2909 5.1742 5.1742 6.0072 6.0072 7.4673 7.4673 14.3190 14.3190 16.0826 16.0826 16.8792 16.8792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3401 0.0328 ( 4502 PWs) bands (ev): -37.3393 -37.3393 -11.6801 -11.6801 -10.8157 -10.8157 0.8460 0.8460 1.0825 1.0825 1.5196 1.5196 2.4453 2.4453 3.0534 3.0534 3.8389 3.8389 4.0061 4.0061 4.3948 4.3948 5.4698 5.4698 5.9141 5.9141 7.4323 7.4323 13.3252 13.3252 16.3470 16.3470 17.5698 17.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3401 0.1640 ( 4484 PWs) bands (ev): -37.3393 -37.3393 -11.6119 -11.6119 -10.8986 -10.8986 0.6827 0.6827 1.2218 1.2218 1.5612 1.5612 2.4551 2.4551 3.0593 3.0593 3.8584 3.8584 4.0308 4.0308 4.5578 4.5578 5.4961 5.4961 5.9168 5.9168 7.0856 7.0856 13.4069 13.4069 15.8773 15.8773 18.2231 18.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3401 0.2952 ( 4486 PWs) bands (ev): -37.3393 -37.3393 -11.5153 -11.5153 -11.0117 -11.0117 0.6365 0.6365 1.1739 1.1739 1.7212 1.7212 2.4394 2.4394 3.0724 3.0724 3.9142 3.9142 4.0008 4.0008 4.7526 4.7526 5.6132 5.6132 5.7994 5.7994 6.6940 6.6940 13.7118 13.7118 15.4203 15.4203 18.5836 18.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3401-0.2297 ( 4488 PWs) bands (ev): -37.3393 -37.3393 -11.5497 -11.5497 -10.9728 -10.9728 0.6733 0.6733 1.1981 1.1981 1.6799 1.6799 2.4217 2.4217 3.0746 3.0746 3.8680 3.8680 3.9660 3.9660 4.7303 4.7303 5.6043 5.6043 5.7881 5.7881 6.8103 6.8103 13.8470 13.8470 15.3666 15.3666 18.5103 18.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3401-0.0984 ( 4493 PWs) bands (ev): -37.3393 -37.3393 -11.6509 -11.6509 -10.8523 -10.8523 0.7961 0.7961 1.1529 1.1529 1.5501 1.5501 2.4264 2.4264 3.0633 3.0633 3.7930 3.7930 3.9854 3.9854 4.5127 4.5127 5.5232 5.5232 5.8623 5.8623 7.2598 7.2598 13.5753 13.5753 15.8854 15.8854 18.0624 18.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2110 0.0000 ( 4487 PWs) bands (ev): -37.3480 -37.3480 -12.0446 -12.0446 -10.8681 -10.8681 0.3720 0.3720 0.8555 0.8555 2.4559 2.4559 2.7023 2.7023 2.9591 2.9591 3.9691 3.9691 4.5730 4.5730 4.7775 4.7775 5.5558 5.5558 5.8478 5.8478 7.3474 7.3474 12.4135 12.4135 15.2582 15.2582 18.1665 18.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2110 0.1312 ( 4491 PWs) bands (ev): -37.3480 -37.3480 -11.9876 -11.9876 -10.9461 -10.9461 0.4687 0.4687 0.9285 0.9285 2.4077 2.4077 2.7071 2.7071 2.9540 2.9540 3.9383 3.9383 4.3516 4.3516 4.9519 4.9519 5.5257 5.5257 5.8878 5.8878 7.1964 7.1964 12.6520 12.6520 15.1444 15.1444 18.5204 18.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2110 0.2624 ( 4493 PWs) bands (ev): -37.3480 -37.3480 -11.8728 -11.8728 -11.0943 -11.0943 0.6078 0.6078 1.0877 1.0877 2.3206 2.3206 2.7245 2.7245 2.9420 2.9420 3.9013 3.9013 4.1540 4.1540 5.0154 5.0154 5.4324 5.4324 5.9807 5.9807 7.0184 7.0184 13.0396 13.0396 14.9585 14.9585 19.4475 19.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2110-0.2624 ( 4493 PWs) bands (ev): -37.3480 -37.3480 -11.8728 -11.8728 -11.0943 -11.0943 0.6078 0.6078 1.0877 1.0877 2.3206 2.3206 2.7245 2.7245 2.9420 2.9420 3.9013 3.9013 4.1540 4.1540 5.0154 5.0154 5.4324 5.4324 5.9807 5.9807 7.0184 7.0184 13.0396 13.0396 14.9585 14.9585 19.4475 19.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2110-0.1312 ( 4491 PWs) bands (ev): -37.3480 -37.3480 -11.9876 -11.9876 -10.9461 -10.9461 0.4687 0.4687 0.9285 0.9285 2.4077 2.4077 2.7071 2.7071 2.9540 2.9540 3.9383 3.9383 4.3516 4.3516 4.9519 4.9519 5.5257 5.5257 5.8878 5.8878 7.1964 7.1964 12.6520 12.6520 15.1444 15.1444 18.5204 18.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1636-0.0656 ( 4492 PWs) bands (ev): -37.3472 -37.3472 -11.9947 -11.9947 -10.8678 -10.8678 0.3902 0.3902 0.8899 0.8899 2.3861 2.3861 2.5360 2.5360 2.9868 2.9868 3.9769 3.9769 4.5424 4.5424 4.7699 4.7699 5.5607 5.5607 5.7294 5.7294 7.3132 7.3132 12.5462 12.5462 15.5991 15.5991 18.0120 18.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1636 0.0657 ( 4492 PWs) bands (ev): -37.3472 -37.3472 -11.9914 -11.9914 -10.8732 -10.8732 0.4509 0.4509 0.8577 0.8577 2.3990 2.3990 2.5218 2.5218 3.0023 3.0023 3.9843 3.9843 4.3865 4.3865 4.8473 4.8473 5.5127 5.5127 5.7642 5.7642 7.3209 7.3209 12.6979 12.6979 15.3840 15.3840 18.2364 18.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1636 0.1969 ( 4490 PWs) bands (ev): -37.3471 -37.3471 -11.8892 -11.8892 -11.0084 -11.0084 0.5956 0.5956 0.9955 0.9955 2.3140 2.3140 2.5153 2.5153 3.0007 3.0007 3.9411 3.9411 4.1613 4.1613 4.9879 4.9879 5.4569 5.4569 5.8219 5.8219 7.1226 7.1226 13.1123 13.1123 15.1233 15.1233 19.0074 19.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1636-0.3280 ( 4493 PWs) bands (ev): -37.3471 -37.3471 -11.8131 -11.8131 -11.1026 -11.1026 0.6224 0.6224 1.1196 1.1196 2.2342 2.2342 2.5407 2.5407 2.9890 2.9890 3.9156 3.9156 4.1597 4.1597 4.9863 4.9863 5.4116 5.4116 5.8765 5.8765 7.0150 7.0150 13.1738 13.1738 15.1899 15.1899 19.6298 19.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1636-0.1968 ( 4489 PWs) bands (ev): -37.3472 -37.3472 -11.8962 -11.8962 -10.9980 -10.9980 0.5070 0.5070 1.0278 1.0278 2.2835 2.2835 2.5581 2.5581 2.9714 2.9714 3.9270 3.9270 4.3432 4.3432 4.9516 4.9516 5.4898 5.4898 5.8049 5.8049 7.0980 7.0980 12.8286 12.8286 15.4676 15.4676 18.6239 18.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0344-0.0983 ( 4493 PWs) bands (ev): -37.3526 -37.3526 -12.1768 -12.1768 -10.9119 -10.9119 0.1077 0.1077 0.8328 0.8328 2.3350 2.3350 3.0228 3.0228 3.3079 3.3079 3.9716 3.9716 4.5941 4.5941 4.9610 4.9610 5.1534 5.1534 5.8190 5.8190 7.6788 7.6788 12.2385 12.2385 15.2796 15.2796 17.8842 17.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0344 0.0329 ( 4490 PWs) bands (ev): -37.3526 -37.3526 -12.2069 -12.2069 -10.8691 -10.8691 0.0557 0.0557 0.8130 0.8130 2.2905 2.2905 3.0472 3.0472 3.3343 3.3343 3.9670 3.9670 4.6109 4.6109 4.8551 4.8551 5.3561 5.3561 5.8304 5.8304 7.6785 7.6785 12.1136 12.1136 15.1437 15.1437 18.2188 18.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0344 0.1641 ( 4490 PWs) bands (ev): -37.3526 -37.3526 -12.1203 -12.1203 -10.9929 -10.9929 0.3580 0.3580 0.8143 0.8143 2.2708 2.2708 3.0484 3.0484 3.3098 3.3098 3.9144 3.9144 4.2049 4.2049 4.8559 4.8559 5.2989 5.2989 5.9654 5.9654 7.6816 7.6816 12.4849 12.4849 15.0050 15.0050 18.8975 18.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0344-0.3608 ( 4492 PWs) bands (ev): -37.3525 -37.3525 -12.0129 -12.0129 -11.1353 -11.1353 0.6791 0.6791 0.7927 0.7927 2.3108 2.3108 3.0131 3.0131 3.2745 3.2745 3.8419 3.8419 3.9469 3.9469 4.8492 4.8492 5.2159 5.2159 5.9825 5.9825 7.7069 7.7069 12.8434 12.8434 15.0248 15.0248 19.0337 19.0337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0344-0.2296 ( 4492 PWs) bands (ev): -37.3526 -37.3526 -12.0589 -12.0589 -11.0744 -11.0744 0.4489 0.4489 0.8491 0.8491 2.3816 2.3816 2.9701 2.9701 3.2587 3.2587 3.9235 3.9235 4.1687 4.1687 4.9132 4.9132 5.1392 5.1392 5.8876 5.8876 7.7058 7.7058 12.6782 12.6782 15.2048 15.2048 18.2276 18.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0948-0.1311 ( 4494 PWs) bands (ev): -37.3535 -37.3535 -12.1761 -12.1761 -10.9309 -10.9309 0.0802 0.0802 0.8325 0.8325 2.2080 2.2080 2.8569 2.8569 3.7218 3.7218 3.9058 3.9058 4.6315 4.6315 4.7302 4.7302 4.9166 4.9166 5.7867 5.7867 7.9900 7.9900 12.5097 12.5097 15.5298 15.5298 17.3053 17.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0948 0.0001 ( 4485 PWs) bands (ev): -37.3535 -37.3535 -12.2383 -12.2383 -10.8410 -10.8410 -0.0710 -0.0710 0.8126 0.8126 2.1348 2.1348 2.9079 2.9079 3.7259 3.7259 3.8606 3.8606 4.6998 4.6998 4.7319 4.7319 5.3155 5.3155 5.7402 5.7402 7.9015 7.9015 12.1575 12.1575 15.4489 15.4489 17.6812 17.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0948 0.1313 ( 4494 PWs) bands (ev): -37.3535 -37.3535 -12.1772 -12.1772 -10.9308 -10.9308 0.1608 0.1608 0.8229 0.8229 2.0896 2.0896 2.8944 2.8944 3.7270 3.7270 3.7845 3.7845 4.3763 4.3763 4.6804 4.6804 5.2868 5.2868 5.9699 5.9699 7.9314 7.9314 12.3143 12.3143 15.2980 15.2980 18.4786 18.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0948-0.3936 ( 4484 PWs) bands (ev): -37.3535 -37.3535 -12.0549 -12.0549 -11.0977 -11.0977 0.5134 0.5134 0.8528 0.8528 2.0987 2.0987 2.8553 2.8553 3.7120 3.7120 3.7543 3.7543 4.0038 4.0038 4.5780 4.5780 5.2014 5.2014 6.0020 6.0020 8.0358 8.0358 12.7828 12.7828 15.2418 15.2418 18.5849 18.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0948-0.2623 ( 4482 PWs) bands (ev): -37.3535 -37.3535 -12.0541 -12.0541 -11.0979 -11.0979 0.4407 0.4407 0.8574 0.8574 2.2493 2.2493 2.7584 2.7584 3.7176 3.7176 3.8971 3.8971 4.0440 4.0440 4.5514 4.5514 5.0919 5.0919 5.8924 5.8924 8.0706 8.0706 12.9162 12.9162 15.3441 15.3441 17.7615 17.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2240-0.1639 ( 4489 PWs) bands (ev): -37.3496 -37.3496 -11.9935 -11.9935 -10.9163 -10.9163 0.2594 0.2594 0.8352 0.8352 2.1773 2.1773 2.4879 2.4879 3.2228 3.2228 3.9705 3.9705 4.4607 4.4607 4.8660 4.8660 4.9526 4.9526 5.7157 5.7157 7.6747 7.6747 13.1499 13.1499 16.2560 16.2560 16.9934 16.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2240-0.0327 ( 4489 PWs) bands (ev): -37.3496 -37.3496 -12.0788 -12.0788 -10.7993 -10.7993 0.0981 0.0981 0.8041 0.8041 2.0665 2.0665 2.5812 2.5812 3.2944 3.2944 3.9744 3.9744 4.6470 4.6470 4.6854 4.6854 5.2758 5.2758 5.6053 5.6053 7.6553 7.6553 12.8185 12.8185 16.2260 16.2260 17.1741 17.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2240 0.0985 ( 4489 PWs) bands (ev): -37.3496 -37.3496 -12.0469 -12.0469 -10.8452 -10.8452 0.2450 0.2450 0.7919 0.7919 1.9976 1.9976 2.5832 2.5832 3.3019 3.3019 3.9352 3.9352 4.3466 4.3466 4.7528 4.7528 5.2837 5.2837 5.8000 5.8000 7.6627 7.6627 12.8043 12.8043 15.9172 15.9172 18.0718 18.0718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2240-0.4263 ( 4484 PWs) bands (ev): -37.3495 -37.3495 -11.9279 -11.9279 -11.0041 -11.0041 0.5671 0.5671 0.7804 0.7804 1.9798 1.9798 2.5693 2.5693 3.2439 3.2439 3.9052 3.9052 4.0367 4.0367 4.7549 4.7549 5.1862 5.1862 5.9439 5.9439 7.6745 7.6745 13.1227 13.1227 15.8170 15.8170 18.4678 18.4678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2240-0.2951 ( 4483 PWs) bands (ev): -37.3495 -37.3495 -11.8839 -11.8839 -11.0589 -11.0589 0.5582 0.5582 0.8204 0.8204 2.1133 2.1133 2.4942 2.4942 3.1849 3.1849 3.9175 3.9175 4.1196 4.1196 4.7623 4.7623 5.0696 5.0696 5.8598 5.8598 7.6967 7.6967 13.3495 13.3495 15.9101 15.9101 17.7743 17.7743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3532-0.1967 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.6798 -11.6798 -10.8734 -10.8734 0.4813 0.4813 0.9864 0.9864 1.8832 1.8832 2.2576 2.2576 2.4551 2.4551 4.1794 4.1794 4.5268 4.5268 4.6828 4.6828 5.1163 5.1163 5.5874 5.5874 7.1084 7.1084 13.6492 13.6492 16.7188 16.7188 17.4383 17.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3532-0.0655 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.7713 -11.7713 -10.7600 -10.7600 0.4643 0.4643 0.8851 0.8851 1.9593 1.9593 2.3318 2.3318 2.4439 2.4439 4.2251 4.2251 4.3504 4.3504 4.5883 4.5883 5.1737 5.1737 5.5358 5.5358 7.3305 7.3305 13.5379 13.5379 16.6850 16.6850 17.3932 17.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3532 0.0658 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.7652 -11.7652 -10.7695 -10.7695 0.5959 0.5959 0.8296 0.8296 1.8323 1.8323 2.3951 2.3951 2.5090 2.5090 4.0713 4.0713 4.2816 4.2816 4.6482 4.6482 5.1572 5.1572 5.5891 5.5891 7.3712 7.3712 13.5550 13.5550 16.3765 16.3765 18.0515 18.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3532-0.4591 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.6668 -11.6668 -10.8919 -10.8919 0.6601 0.6601 0.9417 0.9417 1.7402 1.7402 2.2731 2.2731 2.5611 2.5611 4.1168 4.1168 4.1939 4.1939 4.8136 4.8136 5.0702 5.0702 5.7205 5.7205 7.1598 7.1598 13.6819 13.6819 16.3304 16.3304 18.3002 18.3002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3532-0.3279 ( 4490 PWs) bands (ev): -37.3423 -37.3423 -11.5978 -11.5978 -10.9722 -10.9722 0.6034 0.6034 1.0212 1.0212 1.7343 1.7343 2.2095 2.2095 2.5659 2.5659 4.1481 4.1481 4.3627 4.3627 4.8377 4.8377 5.0186 5.0186 5.7564 5.7564 6.9847 6.9847 13.7337 13.7337 16.4815 16.4815 18.1334 18.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8095 0.0983 ( 4487 PWs) bands (ev): -37.3344 -37.3344 -11.3378 -11.3378 -10.8197 -10.8197 0.6849 0.6849 0.9618 0.9618 1.4628 1.4628 1.8530 1.8530 2.7519 2.7519 3.9898 3.9898 4.3789 4.3789 4.5434 4.5434 5.1328 5.1328 5.4762 5.4762 6.9900 6.9900 13.8996 13.8996 16.7481 16.7481 17.6005 17.6005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8095 0.2296 ( 4478 PWs) bands (ev): -37.3344 -37.3344 -11.4108 -11.4108 -10.7394 -10.7394 0.7640 0.7640 0.9978 0.9978 1.5257 1.5257 1.9307 1.9307 2.6360 2.6360 3.6278 3.6278 4.3864 4.3864 4.5019 4.5019 5.0225 5.0225 5.5452 5.5452 7.3076 7.3076 13.8781 13.8781 16.8718 16.8718 17.3498 17.3498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8095 0.3608 ( 4480 PWs) bands (ev): -37.3344 -37.3344 -11.4180 -11.4180 -10.7339 -10.7339 0.8146 0.8146 1.0390 1.0390 1.6035 1.6035 1.8933 1.8933 2.6896 2.6896 3.3513 3.3513 4.3837 4.3837 4.4990 4.4990 4.9947 4.9947 5.5714 5.5714 7.3580 7.3580 14.0347 14.0347 16.7723 16.7723 17.3649 17.3649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8095-0.1641 ( 4484 PWs) bands (ev): -37.3344 -37.3344 -11.3524 -11.3524 -10.8078 -10.8078 0.7554 0.7554 1.0756 1.0756 1.4783 1.4783 1.8572 1.8572 2.7719 2.7719 3.5936 3.5936 4.3933 4.3933 4.5870 4.5870 4.9629 4.9629 5.5867 5.5867 7.0858 7.0858 14.1696 14.1696 16.6813 16.6813 17.4801 17.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8095-0.0329 ( 4481 PWs) bands (ev): -37.3344 -37.3344 -11.2900 -11.2900 -10.8736 -10.8736 0.6884 0.6884 0.9756 0.9756 1.5087 1.5087 1.7596 1.7596 2.8253 2.8253 3.9827 3.9827 4.3501 4.3501 4.6852 4.6852 4.9792 4.9792 5.5861 5.5861 6.8252 6.8252 14.0773 14.0773 16.6999 16.6999 17.5553 17.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6803 0.0656 ( 4483 PWs) bands (ev): -37.3290 -37.3290 -11.1078 -11.1078 -10.7770 -10.7770 0.2943 0.2943 1.0846 1.0846 1.6935 1.6935 1.9981 1.9981 3.0990 3.0990 3.1892 3.1892 4.0003 4.0003 4.4701 4.4701 5.1135 5.1135 5.5773 5.5773 7.2977 7.2977 14.2243 14.2243 16.3724 16.3724 17.0765 17.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6803 0.1968 ( 4486 PWs) bands (ev): -37.3290 -37.3290 -11.1378 -11.1378 -10.7475 -10.7475 0.2933 0.2933 1.2740 1.2740 1.7107 1.7107 2.0033 2.0033 2.8881 2.8881 3.1050 3.1050 4.0225 4.0225 4.3620 4.3620 5.1089 5.1089 5.6681 5.6681 7.4032 7.4032 14.0965 14.0965 16.2601 16.2601 17.3271 17.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6803 0.3280 ( 4479 PWs) bands (ev): -37.3290 -37.3290 -11.1369 -11.1369 -10.7517 -10.7517 0.2747 0.2747 1.3725 1.3725 1.9144 1.9144 2.0972 2.0972 2.4950 2.4950 3.0821 3.0821 4.0246 4.0246 4.3555 4.3555 5.1128 5.1128 5.6675 5.6675 7.3786 7.3786 14.2800 14.2800 16.3334 16.3334 17.1331 17.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6803-0.1969 ( 4485 PWs) bands (ev): -37.3290 -37.3290 -11.1055 -11.1055 -10.7846 -10.7846 0.2655 0.2655 1.3177 1.3177 1.7331 1.7331 2.1922 2.1922 2.6446 2.6446 3.1411 3.1411 4.0607 4.0607 4.3792 4.3792 5.1177 5.1177 5.6366 5.6366 7.2193 7.2193 14.5487 14.5487 16.5621 16.5621 16.7650 16.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6803-0.0657 ( 4484 PWs) bands (ev): -37.3290 -37.3290 -11.0843 -11.0843 -10.8034 -10.8034 0.2730 0.2730 1.1385 1.1385 1.6689 1.6689 2.0687 2.0687 3.0169 3.0169 3.2031 3.2031 4.0344 4.0344 4.4810 4.4810 5.0984 5.0984 5.5775 5.5775 7.1752 7.1752 14.5363 14.5363 16.4420 16.4420 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5511 0.0328 ( 4489 PWs) bands (ev): -37.3281 -37.3281 -11.1070 -11.1070 -10.7602 -10.7602 0.1289 0.1289 1.6971 1.6971 1.8492 1.8492 2.1226 2.1226 2.3566 2.3566 3.5642 3.5642 3.6255 3.6255 4.1923 4.1923 5.1128 5.1128 5.8506 5.8506 7.5943 7.5943 14.7440 14.7440 15.8117 15.8117 16.8244 16.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5511 0.1640 ( 4484 PWs) bands (ev): -37.3281 -37.3281 -11.0908 -11.0908 -10.7778 -10.7778 0.0892 0.0892 1.5699 1.5699 1.8123 1.8123 2.0873 2.0873 2.7383 2.7383 3.5307 3.5307 3.6213 3.6213 4.1414 4.1414 5.1600 5.1600 5.8894 5.8894 7.4420 7.4420 14.4421 14.4421 15.7218 15.7218 17.1999 17.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5511 0.2952 ( 4480 PWs) bands (ev): -37.3281 -37.3281 -11.0561 -11.0561 -10.8154 -10.8154 0.0398 0.0398 1.4537 1.4537 1.7450 1.7450 2.4018 2.4018 2.8048 2.8048 3.4862 3.4862 3.6257 3.6257 4.1388 4.1388 5.2319 5.2319 5.8710 5.8710 7.2116 7.2116 14.5631 14.5631 15.5029 15.5029 17.3704 17.3704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5511-0.2297 ( 4475 PWs) bands (ev): -37.3281 -37.3281 -11.0538 -11.0538 -10.8183 -10.8183 0.0487 0.0487 1.5414 1.5414 1.7420 1.7420 2.2901 2.2901 2.7763 2.7763 3.5128 3.5128 3.6290 3.6290 4.1569 4.1569 5.2428 5.2428 5.8314 5.8314 7.2006 7.2006 14.9236 14.9236 15.4804 15.4804 17.0196 17.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5511-0.0984 ( 4488 PWs) bands (ev): -37.3281 -37.3281 -11.0880 -11.0880 -10.7814 -10.7814 0.1027 0.1027 1.7060 1.7060 1.8908 1.8908 1.9790 1.9790 2.5422 2.5422 3.5580 3.5580 3.6294 3.6294 4.1850 4.1850 5.1692 5.1692 5.8213 5.8213 7.4381 7.4381 15.1719 15.1719 15.5412 15.5412 16.6954 16.6954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4219 0.0000 ( 4508 PWs) bands (ev): -37.3320 -37.3320 -11.3366 -11.3366 -10.7748 -10.7748 0.5031 0.5031 1.4422 1.4422 1.7957 1.7957 2.1271 2.1271 2.7650 2.7650 3.3648 3.3648 3.8605 3.8605 4.1936 4.1936 5.2083 5.2083 6.0174 6.0174 7.6315 7.6315 14.3380 14.3380 16.2345 16.2345 17.0363 17.0363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4219 0.1312 ( 4494 PWs) bands (ev): -37.3320 -37.3320 -11.3001 -11.3001 -10.8155 -10.8155 0.4597 0.4597 1.1534 1.1534 2.0402 2.0402 2.1870 2.1870 2.9020 2.9020 3.3724 3.3724 3.8590 3.8590 4.2359 4.2359 5.2703 5.2703 5.9938 5.9938 7.3756 7.3756 14.3616 14.3616 15.8319 15.8319 17.2819 17.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4219 0.2624 ( 4489 PWs) bands (ev): -37.3320 -37.3320 -11.2226 -11.2226 -10.8998 -10.8998 0.3807 0.3807 0.9363 0.9363 2.0774 2.0774 2.3831 2.3831 3.1661 3.1661 3.3801 3.3801 3.8283 3.8283 4.3480 4.3480 5.3849 5.3849 5.9560 5.9560 6.9214 6.9214 14.4747 14.4747 15.3252 15.3252 17.7002 17.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4219-0.2624 ( 4489 PWs) bands (ev): -37.3320 -37.3320 -11.2226 -11.2226 -10.8998 -10.8998 0.3807 0.3807 0.9363 0.9363 2.0774 2.0774 2.3831 2.3831 3.1661 3.1661 3.3801 3.3801 3.8283 3.8283 4.3480 4.3480 5.3849 5.3849 5.9560 5.9560 6.9214 6.9214 14.4747 14.4747 15.3252 15.3252 17.7002 17.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4219-0.1312 ( 4494 PWs) bands (ev): -37.3320 -37.3320 -11.3001 -11.3001 -10.8155 -10.8155 0.4597 0.4597 1.1534 1.1534 2.0402 2.0402 2.1870 2.1870 2.9020 2.9020 3.3724 3.3724 3.8590 3.8590 4.2359 4.2359 5.2703 5.2703 5.9938 5.9938 7.3756 7.3756 14.3616 14.3616 15.8319 15.8319 17.2819 17.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2927-0.0328 ( 4502 PWs) bands (ev): -37.3393 -37.3393 -11.6801 -11.6801 -10.8157 -10.8157 0.8460 0.8460 1.0825 1.0825 1.5196 1.5196 2.4453 2.4453 3.0534 3.0534 3.8389 3.8389 4.0061 4.0061 4.3948 4.3948 5.4698 5.4698 5.9141 5.9141 7.4323 7.4323 13.3252 13.3252 16.3470 16.3470 17.5698 17.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2927 0.0984 ( 4493 PWs) bands (ev): -37.3393 -37.3393 -11.6509 -11.6509 -10.8523 -10.8523 0.7961 0.7961 1.1529 1.1529 1.5501 1.5501 2.4264 2.4264 3.0633 3.0633 3.7930 3.7930 3.9854 3.9854 4.5127 4.5127 5.5232 5.5232 5.8623 5.8623 7.2598 7.2598 13.5753 13.5753 15.8854 15.8854 18.0624 18.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2927 0.2297 ( 4488 PWs) bands (ev): -37.3393 -37.3393 -11.5497 -11.5497 -10.9728 -10.9728 0.6733 0.6733 1.1981 1.1981 1.6799 1.6799 2.4217 2.4217 3.0746 3.0746 3.8680 3.8680 3.9660 3.9660 4.7303 4.7303 5.6043 5.6043 5.7881 5.7881 6.8103 6.8103 13.8470 13.8470 15.3666 15.3666 18.5103 18.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2927-0.2952 ( 4486 PWs) bands (ev): -37.3393 -37.3393 -11.5153 -11.5153 -11.0117 -11.0117 0.6365 0.6365 1.1739 1.1739 1.7212 1.7212 2.4394 2.4394 3.0724 3.0724 3.9142 3.9142 4.0008 4.0008 4.7526 4.7526 5.6132 5.6132 5.7994 5.7994 6.6940 6.6940 13.7118 13.7118 15.4203 15.4203 18.5836 18.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2927-0.1640 ( 4484 PWs) bands (ev): -37.3393 -37.3393 -11.6119 -11.6119 -10.8986 -10.8986 0.6827 0.6827 1.2218 1.2218 1.5612 1.5612 2.4551 2.4551 3.0593 3.0593 3.8584 3.8584 4.0308 4.0308 4.5578 4.5578 5.4961 5.4961 5.9168 5.9168 7.0856 7.0856 13.4069 13.4069 15.8773 15.8773 18.2231 18.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2453-0.0983 ( 4485 PWs) bands (ev): -37.3382 -37.3382 -11.6043 -11.6043 -10.8140 -10.8140 0.7249 0.7249 1.1450 1.1450 1.4831 1.4831 2.2481 2.2481 3.0964 3.0964 3.8312 3.8312 4.1309 4.1309 4.4148 4.4148 5.3031 5.3031 5.9241 5.9241 7.3387 7.3387 13.1675 13.1675 16.5670 16.5670 17.6974 17.6974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2453 0.0329 ( 4491 PWs) bands (ev): -37.3382 -37.3382 -11.6184 -11.6184 -10.7986 -10.7986 0.8843 0.8843 1.0444 1.0444 1.5155 1.5155 2.2066 2.2066 3.1180 3.1180 3.6712 3.6712 4.0926 4.0926 4.4612 4.4612 5.3524 5.3524 5.8476 5.8476 7.3845 7.3845 13.4956 13.4956 16.2728 16.2728 17.5437 17.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2453 0.1641 ( 4480 PWs) bands (ev): -37.3381 -37.3381 -11.5414 -11.5414 -10.8914 -10.8914 0.7550 0.7550 1.1269 1.1269 1.6162 1.6162 2.1920 2.1920 3.1392 3.1392 3.7081 3.7081 4.0584 4.0584 4.6587 4.6587 5.4070 5.4070 5.7620 5.7620 7.0257 7.0257 13.9016 13.9016 15.6405 15.6405 18.0301 18.0301 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 = 0.3000-0.2453-0.3608 ( 4475 PWs) bands (ev): -37.3381 -37.3381 -11.4575 -11.4575 -10.9864 -10.9864 0.6506 0.6506 1.0806 1.0806 1.7126 1.7126 2.2169 2.2169 3.1399 3.1399 3.9338 3.9338 4.0304 4.0304 4.7495 4.7495 5.4716 5.4716 5.7033 5.7033 6.7465 6.7465 13.7196 13.7196 15.6776 15.6776 18.3295 18.3295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2453-0.2296 ( 4476 PWs) bands (ev): -37.3381 -37.3381 -11.5115 -11.5115 -10.9234 -10.9234 0.6252 0.6252 1.1006 1.1006 1.6305 1.6305 2.2525 2.2525 3.1167 3.1167 3.9371 3.9371 4.1232 4.1232 4.5839 4.5839 5.3849 5.3849 5.8602 5.8602 6.9307 6.9307 13.2937 13.2937 16.0684 16.0684 18.2855 18.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1162-0.1311 ( 4483 PWs) bands (ev): -37.3450 -37.3450 -11.8591 -11.8591 -10.8685 -10.8685 0.4284 0.4284 0.9645 0.9645 2.1452 2.1452 2.3970 2.3970 2.7719 2.7719 4.0623 4.0623 4.5195 4.5195 4.7199 4.7199 5.4295 5.4295 5.5755 5.5755 7.2222 7.2222 12.9947 12.9947 16.3625 16.3625 17.6010 17.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1162 0.0001 ( 4479 PWs) bands (ev): -37.3450 -37.3450 -11.9097 -11.9097 -10.8031 -10.8031 0.4538 0.4538 0.8533 0.8533 2.1374 2.1374 2.4512 2.4512 2.8204 2.8204 4.0937 4.0937 4.3948 4.3948 4.6711 4.6711 5.3967 5.3967 5.6122 5.6122 7.3789 7.3789 12.9717 12.9717 16.1570 16.1570 17.7179 17.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1162 0.1313 ( 4483 PWs) bands (ev): -37.3450 -37.3450 -11.8490 -11.8490 -10.8842 -10.8842 0.6002 0.6002 0.8886 0.8886 2.0658 2.0658 2.4308 2.4308 2.8423 2.8423 4.0513 4.0513 4.1695 4.1695 4.8596 4.8596 5.3600 5.3600 5.6487 5.6487 7.2656 7.2656 13.2753 13.2753 15.7313 15.7313 18.4833 18.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1162-0.3936 ( 4486 PWs) bands (ev): -37.3450 -37.3450 -11.7375 -11.7375 -11.0228 -11.0228 0.6378 0.6378 1.0644 1.0644 2.0072 2.0072 2.3498 2.3498 2.8491 2.8491 4.0252 4.0252 4.1612 4.1612 4.9348 4.9348 5.3026 5.3026 5.7264 5.7264 7.0581 7.0581 13.4715 13.4715 15.6781 15.6781 19.0012 19.0012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1162-0.2623 ( 4486 PWs) bands (ev): -37.3450 -37.3450 -11.7464 -11.7464 -11.0106 -11.0106 0.5499 0.5499 1.0815 1.0815 2.0313 2.0313 2.3683 2.3683 2.8021 2.8021 4.0187 4.0187 4.3648 4.3648 4.8871 4.8871 5.3451 5.3451 5.6643 5.6643 7.0350 7.0350 13.2775 13.2775 15.9899 15.9899 18.4987 18.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0130-0.1639 ( 4489 PWs) bands (ev): -37.3496 -37.3496 -11.9935 -11.9935 -10.9163 -10.9163 0.2594 0.2594 0.8352 0.8352 2.1773 2.1773 2.4879 2.4879 3.2228 3.2228 3.9705 3.9705 4.4607 4.4607 4.8660 4.8660 4.9526 4.9526 5.7157 5.7157 7.6747 7.6747 13.1499 13.1499 16.2560 16.2560 16.9934 16.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0130-0.0327 ( 4489 PWs) bands (ev): -37.3496 -37.3496 -12.0788 -12.0788 -10.7993 -10.7993 0.0981 0.0981 0.8041 0.8041 2.0665 2.0665 2.5812 2.5812 3.2944 3.2944 3.9744 3.9744 4.6470 4.6470 4.6854 4.6854 5.2758 5.2758 5.6053 5.6053 7.6553 7.6553 12.8185 12.8185 16.2260 16.2260 17.1741 17.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0130 0.0985 ( 4489 PWs) bands (ev): -37.3496 -37.3496 -12.0469 -12.0469 -10.8452 -10.8452 0.2450 0.2450 0.7919 0.7919 1.9976 1.9976 2.5832 2.5832 3.3019 3.3019 3.9352 3.9352 4.3466 4.3466 4.7528 4.7528 5.2837 5.2837 5.8000 5.8000 7.6627 7.6627 12.8043 12.8043 15.9172 15.9172 18.0718 18.0718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0130-0.4263 ( 4484 PWs) bands (ev): -37.3495 -37.3495 -11.9279 -11.9279 -11.0041 -11.0041 0.5671 0.5671 0.7804 0.7804 1.9798 1.9798 2.5693 2.5693 3.2439 3.2439 3.9052 3.9052 4.0367 4.0367 4.7549 4.7549 5.1862 5.1862 5.9439 5.9439 7.6745 7.6745 13.1227 13.1227 15.8170 15.8170 18.4678 18.4678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0130-0.2951 ( 4483 PWs) bands (ev): -37.3495 -37.3495 -11.8839 -11.8839 -11.0589 -11.0589 0.5582 0.5582 0.8204 0.8204 2.1133 2.1133 2.4942 2.4942 3.1849 3.1849 3.9175 3.9175 4.1196 4.1196 4.7623 4.7623 5.0696 5.0696 5.8598 5.8598 7.6967 7.6967 13.3495 13.3495 15.9101 15.9101 17.7743 17.7743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1422-0.1967 ( 4480 PWs) bands (ev): -37.3501 -37.3501 -11.9691 -11.9691 -10.9383 -10.9383 0.2345 0.2345 0.8282 0.8282 2.0568 2.0568 2.2130 2.2130 3.7789 3.7789 3.7997 3.7997 4.3937 4.3937 4.4901 4.4901 4.8806 4.8806 5.8156 5.8156 8.0145 8.0145 13.4982 13.4982 16.0021 16.0021 16.9152 16.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1422-0.0655 ( 4500 PWs) bands (ev): -37.3502 -37.3502 -12.0794 -12.0794 -10.7879 -10.7879 0.0137 0.0137 0.7973 0.7973 1.9108 1.9108 2.3404 2.3404 3.7701 3.7701 3.7954 3.7954 4.6047 4.6047 4.7326 4.7326 5.0833 5.0833 5.5938 5.5938 7.8855 7.8855 13.1218 13.1218 16.2098 16.2098 16.8175 16.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1422 0.0658 ( 4504 PWs) bands (ev): -37.3502 -37.3502 -12.0803 -12.0803 -10.7875 -10.7875 0.0704 0.0704 0.7915 0.7915 1.8260 1.8260 2.3384 2.3384 3.7369 3.7369 3.7963 3.7963 4.5114 4.5114 4.6374 4.6374 5.2376 5.2376 5.7946 5.7946 7.8497 7.8497 12.8201 12.8201 16.1497 16.1497 17.5284 17.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1422-0.4591 ( 4478 PWs) bands (ev): -37.3501 -37.3501 -11.9709 -11.9709 -10.9374 -10.9374 0.3558 0.3558 0.8194 0.8194 1.7800 1.7800 2.3336 2.3336 3.7296 3.7296 3.8001 3.8001 4.1040 4.1040 4.5300 4.5300 5.1466 5.1466 6.0471 6.0471 7.9593 7.9593 12.9515 12.9515 16.1280 16.1280 17.9793 17.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1422-0.3279 ( 4466 PWs) bands (ev): -37.3501 -37.3501 -11.8838 -11.8838 -11.0486 -11.0486 0.4675 0.4675 0.8436 0.8436 1.9062 1.9062 2.2709 2.2709 3.7684 3.7684 3.8228 3.8228 3.9457 3.9457 4.4424 4.4424 5.0296 5.0296 5.9931 5.9931 8.0577 8.0577 13.3707 13.3707 16.0745 16.0745 17.4596 17.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2714-0.2295 ( 4481 PWs) bands (ev): -37.3465 -37.3465 -11.7945 -11.7945 -10.9253 -10.9253 0.3678 0.3678 0.8112 0.8112 1.8748 1.8748 2.0893 2.0893 3.1582 3.1582 3.9844 3.9844 4.3303 4.3303 4.6976 4.6976 4.8408 4.8408 5.8596 5.8596 7.6682 7.6682 13.7910 13.7910 16.1829 16.1829 17.3610 17.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2714-0.0982 ( 4489 PWs) bands (ev): -37.3465 -37.3465 -11.9128 -11.9128 -10.7725 -10.7725 0.1822 0.1822 0.7964 0.7964 1.8991 1.8991 2.0536 2.0536 3.2479 3.2479 3.9964 3.9964 4.4634 4.4634 4.7474 4.7474 5.0249 5.0249 5.6070 5.6070 7.6341 7.6341 13.7048 13.7048 15.9376 15.9376 17.4623 17.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2714 0.0330 ( 4507 PWs) bands (ev): -37.3466 -37.3466 -11.9429 -11.9429 -10.7328 -10.7328 0.1954 0.1954 0.7749 0.7749 1.7693 1.7693 2.1077 2.1077 3.2987 3.2987 3.9556 3.9556 4.5183 4.5183 4.6291 4.6291 5.1720 5.1720 5.6320 5.6320 7.6313 7.6313 13.3873 13.3873 16.1254 16.1254 17.8241 17.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2714-0.4919 ( 4488 PWs) bands (ev): -37.3465 -37.3465 -11.8567 -11.8567 -10.8478 -10.8478 0.4019 0.4019 0.7708 0.7708 1.6919 1.6919 2.1477 2.1477 3.2455 3.2455 3.9520 3.9520 4.1764 4.1764 4.6767 4.6767 5.0845 5.0845 5.9428 5.9428 7.6486 7.6486 13.2861 13.2861 16.3959 16.3959 18.1176 18.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2714-0.3607 ( 4480 PWs) bands (ev): -37.3465 -37.3465 -11.7476 -11.7476 -10.9838 -10.9838 0.5470 0.5470 0.7646 0.7646 1.7029 1.7029 2.1916 2.1916 3.1540 3.1540 3.9425 3.9425 4.1323 4.1323 4.6372 4.6372 4.9694 4.9694 6.0226 6.0226 7.6674 7.6674 13.5211 13.5211 16.5913 16.5913 17.5735 17.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8912 0.0656 ( 4486 PWs) bands (ev): -37.3401 -37.3401 -11.5224 -11.5224 -10.8824 -10.8824 0.5701 0.5701 0.9075 0.9075 1.6059 1.6059 2.1122 2.1122 2.3286 2.3286 4.2474 4.2474 4.5065 4.5065 4.6806 4.6806 4.8406 4.8406 5.7723 5.7723 6.9990 6.9990 14.0037 14.0037 16.8303 16.8303 17.5891 17.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8912 0.1968 ( 4481 PWs) bands (ev): -37.3401 -37.3401 -11.6261 -11.6261 -10.7600 -10.7600 0.5085 0.5085 0.8771 0.8771 1.8124 1.8124 2.1076 2.1076 2.2596 2.2596 4.2366 4.2366 4.3324 4.3324 4.6935 4.6935 4.9322 4.9322 5.5510 5.5510 7.2322 7.2322 14.0672 14.0672 16.4123 16.4123 17.6629 17.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8912 0.3280 ( 4483 PWs) bands (ev): -37.3401 -37.3401 -11.6738 -11.6738 -10.7030 -10.7030 0.5741 0.5741 0.8196 0.8196 1.7759 1.7759 2.1055 2.1055 2.3820 2.3820 4.0028 4.0028 4.4633 4.4633 4.5400 4.5400 4.9655 4.9655 5.5276 5.5276 7.3737 7.3737 13.9897 13.9897 16.4093 16.4093 17.8374 17.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8912-0.1969 ( 4483 PWs) bands (ev): -37.3401 -37.3401 -11.6188 -11.6188 -10.7708 -10.7708 0.6494 0.6494 0.8394 0.8394 1.6372 1.6372 2.1663 2.1663 2.3408 2.3408 4.0537 4.0537 4.3405 4.3405 4.6542 4.6542 4.9531 4.9531 5.6416 5.6416 7.2793 7.2793 13.8756 13.8756 16.6819 16.6819 17.8385 17.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8912-0.0657 ( 4486 PWs) bands (ev): -37.3401 -37.3401 -11.5159 -11.5159 -10.8910 -10.8910 0.6614 0.6614 0.8767 0.8767 1.5497 1.5497 2.1022 2.1022 2.3712 2.3712 4.2452 4.2452 4.3198 4.3198 4.7346 4.7346 4.8581 4.8581 5.8414 5.8414 7.0173 7.0173 13.8943 13.8943 17.0316 17.0316 17.7347 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7621 0.0328 ( 4483 PWs) bands (ev): -37.3333 -37.3333 -11.2462 -11.2462 -10.8272 -10.8272 0.7452 0.7452 1.0198 1.0198 1.3469 1.3469 1.5953 1.5953 2.6943 2.6943 4.0535 4.0535 4.3806 4.3806 4.6452 4.6452 4.8746 4.8746 5.5580 5.5580 6.8603 6.8603 14.3496 14.3496 16.9323 16.9323 17.3794 17.3794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7621 0.1640 ( 4474 PWs) bands (ev): -37.3333 -37.3333 -11.3110 -11.3110 -10.7582 -10.7582 0.7834 0.7834 1.0317 1.0317 1.3890 1.3890 1.7682 1.7682 2.5609 2.5609 3.7253 3.7253 4.4229 4.4229 4.5309 4.5309 4.9862 4.9862 5.4409 5.4409 7.1355 7.1355 14.3231 14.3231 16.9087 16.9087 17.3990 17.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7621 0.2952 ( 4488 PWs) bands (ev): -37.3333 -37.3333 -11.3563 -11.3563 -10.7104 -10.7104 0.8390 0.8390 0.9931 0.9931 1.6584 1.6584 1.8304 1.8304 2.4554 2.4554 3.3121 3.3121 4.3618 4.3618 4.5569 4.5569 4.9579 4.9579 5.4467 5.4467 7.3450 7.3450 14.3302 14.3302 17.0289 17.0289 17.3875 17.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7621-0.2297 ( 4483 PWs) bands (ev): -37.3333 -37.3333 -11.3331 -11.3331 -10.7364 -10.7364 0.8120 0.8120 1.0567 1.0567 1.5169 1.5169 1.8192 1.8192 2.5231 2.5231 3.4096 3.4096 4.3973 4.3973 4.5355 4.5355 4.9468 4.9468 5.4735 5.4735 7.2533 7.2533 14.3498 14.3498 17.2204 17.2204 17.3744 17.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7621-0.0984 ( 4478 PWs) bands (ev): -37.3333 -37.3333 -11.2642 -11.2642 -10.8094 -10.8094 0.7609 0.7609 1.0791 1.0791 1.3431 1.3431 1.6404 1.6404 2.6653 2.6653 3.8613 3.8613 4.4252 4.4252 4.6050 4.6050 4.8646 4.8646 5.5569 5.5569 6.9522 6.9522 14.3675 14.3675 17.0793 17.0793 17.3520 17.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6329 0.0000 ( 4460 PWs) bands (ev): -37.3287 -37.3287 -11.0805 -11.0805 -10.7806 -10.7806 0.3328 0.3328 1.1258 1.1258 1.6371 1.6371 1.9192 1.9192 3.0946 3.0946 3.1690 3.1690 4.0008 4.0008 4.4380 4.4380 5.2775 5.2775 5.3650 5.3650 7.2607 7.2607 14.8073 14.8073 16.2993 16.2993 16.8656 16.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6329 0.1312 ( 4476 PWs) bands (ev): -37.3287 -37.3287 -11.0925 -11.0925 -10.7700 -10.7700 0.3209 0.3209 1.2324 1.2324 1.6503 1.6503 1.9754 1.9754 2.9496 2.9496 3.1031 3.1031 4.0421 4.0421 4.3476 4.3476 5.2852 5.2852 5.4274 5.4274 7.2736 7.2736 14.7205 14.7205 16.3651 16.3651 16.9233 16.9233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6329 0.2624 ( 4482 PWs) bands (ev): -37.3287 -37.3287 -11.1104 -11.1104 -10.7544 -10.7544 0.3022 0.3022 1.3214 1.3214 1.8806 1.8806 2.1019 2.1019 2.5538 2.5538 3.0057 3.0057 4.0440 4.0440 4.2933 4.2933 5.3141 5.3141 5.4406 5.4406 7.3374 7.3374 14.6402 14.6402 16.2391 16.2391 17.1844 17.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6329-0.2624 ( 4482 PWs) bands (ev): -37.3287 -37.3287 -11.1104 -11.1104 -10.7544 -10.7544 0.3022 0.3022 1.3214 1.3214 1.8806 1.8806 2.1019 2.1019 2.5538 2.5538 3.0057 3.0057 4.0440 4.0440 4.2933 4.2933 5.3141 5.3141 5.4406 5.4406 7.3374 7.3374 14.6402 14.6402 16.2391 16.2391 17.1844 17.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6329-0.1312 ( 4476 PWs) bands (ev): -37.3287 -37.3287 -11.0925 -11.0925 -10.7700 -10.7700 0.3209 0.3209 1.2324 1.2324 1.6503 1.6503 1.9754 1.9754 2.9496 2.9496 3.1031 3.1031 4.0421 4.0421 4.3476 4.3476 5.2852 5.2852 5.4274 5.4274 7.2736 7.2736 14.7205 14.7205 16.3651 16.3651 16.9233 16.9233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5037-0.0328 ( 4489 PWs) bands (ev): -37.3281 -37.3281 -11.1070 -11.1070 -10.7602 -10.7602 0.1289 0.1289 1.6971 1.6971 1.8492 1.8492 2.1226 2.1226 2.3566 2.3566 3.5642 3.5642 3.6255 3.6255 4.1923 4.1923 5.1128 5.1128 5.8506 5.8506 7.5943 7.5943 14.7440 14.7440 15.8117 15.8117 16.8244 16.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5037 0.0984 ( 4488 PWs) bands (ev): -37.3281 -37.3281 -11.0880 -11.0880 -10.7814 -10.7814 0.1027 0.1027 1.7060 1.7060 1.8908 1.8908 1.9790 1.9790 2.5422 2.5422 3.5580 3.5580 3.6294 3.6294 4.1850 4.1850 5.1692 5.1692 5.8213 5.8213 7.4381 7.4381 15.1719 15.1719 15.5412 15.5412 16.6954 16.6954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5037 0.2297 ( 4475 PWs) bands (ev): -37.3281 -37.3281 -11.0538 -11.0538 -10.8183 -10.8183 0.0487 0.0487 1.5414 1.5414 1.7420 1.7420 2.2901 2.2901 2.7763 2.7763 3.5128 3.5128 3.6290 3.6290 4.1569 4.1569 5.2428 5.2428 5.8314 5.8314 7.2006 7.2006 14.9236 14.9236 15.4804 15.4804 17.0196 17.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5037-0.2952 ( 4480 PWs) bands (ev): -37.3281 -37.3281 -11.0561 -11.0561 -10.8154 -10.8154 0.0398 0.0398 1.4537 1.4537 1.7450 1.7450 2.4018 2.4018 2.8048 2.8048 3.4862 3.4862 3.6257 3.6257 4.1388 4.1388 5.2319 5.2319 5.8710 5.8710 7.2116 7.2116 14.5631 14.5631 15.5029 15.5029 17.3704 17.3704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5037-0.1640 ( 4484 PWs) bands (ev): -37.3281 -37.3281 -11.0908 -11.0908 -10.7778 -10.7778 0.0892 0.0892 1.5699 1.5699 1.8123 1.8123 2.0873 2.0873 2.7383 2.7383 3.5307 3.5307 3.6213 3.6213 4.1414 4.1414 5.1600 5.1600 5.8894 5.8894 7.4420 7.4420 14.4421 14.4421 15.7218 15.7218 17.1999 17.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3745-0.0656 ( 4486 PWs) bands (ev): -37.3317 -37.3317 -11.3142 -11.3142 -10.7731 -10.7731 0.4417 0.4417 1.3030 1.3030 1.8949 1.8949 2.0836 2.0836 2.8265 2.8265 3.4106 3.4106 3.8827 3.8827 4.2499 4.2499 5.0961 5.0961 6.0955 6.0955 7.6007 7.6007 13.7956 13.7956 16.3126 16.3126 17.3491 17.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3745 0.0657 ( 4485 PWs) bands (ev): -37.3317 -37.3317 -11.3011 -11.3011 -10.7892 -10.7892 0.4295 0.4295 1.3682 1.3682 1.9550 1.9550 2.0428 2.0428 2.7432 2.7432 3.4169 3.4169 3.8818 3.8818 4.2909 4.2909 5.1742 5.1742 6.0072 6.0072 7.4673 7.4673 14.3190 14.3190 16.0826 16.0826 16.8792 16.8792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3745 0.1969 ( 4492 PWs) bands (ev): -37.3317 -37.3317 -11.2300 -11.2300 -10.8671 -10.8671 0.3585 0.3585 1.0640 1.0640 2.0101 2.0101 2.3285 2.3285 2.9611 2.9611 3.4250 3.4250 3.8788 3.8788 4.3735 4.3735 5.2840 5.2840 5.9450 5.9450 7.0414 7.0414 14.5243 14.5243 15.5391 15.5391 17.2048 17.2048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3745-0.3280 ( 4490 PWs) bands (ev): -37.3317 -37.3317 -11.1922 -11.1922 -10.9061 -10.9061 0.3201 0.3201 0.9148 0.9148 2.0279 2.0279 2.4066 2.4066 3.1819 3.1819 3.4303 3.4303 3.8586 3.8586 4.3833 4.3833 5.2817 5.2817 6.0131 6.0131 6.8877 6.8877 14.0447 14.0447 15.6141 15.6141 17.6480 17.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3745-0.1968 ( 4491 PWs) bands (ev): -37.3317 -37.3317 -11.2590 -11.2590 -10.8333 -10.8333 0.3779 0.3779 0.9824 0.9824 2.0462 2.0462 2.2529 2.2529 3.0711 3.0711 3.4214 3.4214 3.8832 3.8832 4.2762 4.2762 5.1635 5.1635 6.1010 6.1010 7.2587 7.2587 13.6775 13.6775 15.9173 15.9173 17.6962 17.6962 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 = 0.4000-0.3271-0.1311 ( 4483 PWs) bands (ev): -37.3309 -37.3309 -11.2538 -11.2538 -10.7707 -10.7707 0.3238 0.3238 1.1181 1.1181 1.9593 1.9593 2.0492 2.0492 2.9570 2.9570 3.3974 3.3974 3.9349 3.9349 4.4137 4.4137 4.8943 4.8943 6.1565 6.1565 7.5141 7.5141 13.2238 13.2238 16.2623 16.2623 17.7240 17.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3271 0.0001 ( 4484 PWs) bands (ev): -37.3309 -37.3309 -11.2639 -11.2639 -10.7621 -10.7621 0.3325 0.3325 1.4637 1.4637 1.8587 1.8587 1.9438 1.9438 2.7056 2.7056 3.4079 3.4079 3.9324 3.9324 4.4455 4.4455 4.9328 4.9328 6.0753 6.0753 7.5147 7.5147 13.6803 13.6803 16.4798 16.4798 16.8587 16.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3271 0.1313 ( 4481 PWs) bands (ev): -37.3309 -37.3309 -11.2118 -11.2118 -10.8202 -10.8202 0.2879 0.2879 1.2646 1.2646 1.8770 1.8770 2.2568 2.2568 2.7044 2.7044 3.4248 3.4248 3.9616 3.9616 4.4830 4.4830 5.0624 5.0624 5.9427 5.9427 7.1822 7.1822 14.2343 14.2343 15.9750 15.9750 16.8068 16.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3271-0.3936 ( 4488 PWs) bands (ev): -37.3309 -37.3309 -11.1532 -11.1532 -10.8811 -10.8811 0.2402 0.2402 1.0054 1.0054 1.8980 1.8980 2.3830 2.3830 3.0238 3.0238 3.4289 3.4289 3.9710 3.9710 4.5031 4.5031 5.0955 5.0955 5.9433 5.9433 6.9558 6.9558 13.9607 13.9607 15.9439 15.9439 17.1514 17.1514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3271-0.2623 ( 4488 PWs) bands (ev): -37.3309 -37.3309 -11.1905 -11.1905 -10.8391 -10.8391 0.2622 0.2622 0.9260 0.9260 1.9535 1.9535 2.2733 2.2733 3.1433 3.1433 3.4127 3.4127 3.9523 3.9523 4.4268 4.4268 5.0149 5.0149 6.0761 6.0761 7.1677 7.1677 13.3819 13.3819 16.0641 16.0641 17.6002 17.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.1639 ( 4477 PWs) bands (ev): -37.3363 -37.3363 -11.4756 -11.4756 -10.8144 -10.8144 0.6651 0.6651 1.0249 1.0249 1.5318 1.5318 2.0690 2.0690 2.9229 2.9229 3.9018 3.9018 4.2912 4.2912 4.4624 4.4624 5.1811 5.1811 5.7401 5.7401 7.1724 7.1724 13.3405 13.3405 16.6770 16.6770 17.9077 17.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.0327 ( 4466 PWs) bands (ev): -37.3363 -37.3363 -11.5275 -11.5275 -10.7556 -10.7556 0.8036 0.8036 1.0448 1.0448 1.5173 1.5173 2.0395 2.0395 2.9243 2.9243 3.6034 3.6034 4.2851 4.2851 4.4393 4.4393 5.1283 5.1283 5.7616 5.7616 7.4098 7.4098 13.4882 13.4882 16.9015 16.9015 17.1743 17.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979 0.0985 ( 4477 PWs) bands (ev): -37.3363 -37.3363 -11.4907 -11.4907 -10.8009 -10.8009 0.8175 0.8175 1.0665 1.0665 1.5478 1.5478 2.0129 2.0129 2.9908 2.9908 3.5086 3.5086 4.2557 4.2557 4.5493 4.5493 5.1647 5.1647 5.6945 5.6945 7.2379 7.2379 13.8866 13.8866 16.2177 16.2177 17.5646 17.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.4263 ( 4484 PWs) bands (ev): -37.3363 -37.3363 -11.3988 -11.3988 -10.9049 -10.9049 0.7040 0.7040 1.0209 1.0209 1.6209 1.6209 1.9913 1.9913 3.0179 3.0179 3.7874 3.7874 4.2261 4.2261 4.7160 4.7160 5.1672 5.1672 5.6578 5.6578 6.8816 6.8816 13.9465 13.9465 16.0906 16.0906 17.8230 17.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.2951 ( 4472 PWs) bands (ev): -37.3363 -37.3363 -11.3859 -11.3859 -10.9168 -10.9168 0.6320 0.6320 0.9710 0.9710 1.6282 1.6282 2.0111 2.0111 2.9966 2.9966 4.0279 4.0279 4.2260 4.2260 4.6240 4.6240 5.3169 5.3169 5.5955 5.5955 6.8323 6.8323 13.5863 13.5863 16.3248 16.3248 18.0087 18.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0687-0.1967 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.6798 -11.6798 -10.8734 -10.8734 0.4813 0.4813 0.9864 0.9864 1.8832 1.8832 2.2576 2.2576 2.4551 2.4551 4.1794 4.1794 4.5268 4.5268 4.6828 4.6828 5.1163 5.1163 5.5874 5.5874 7.1084 7.1084 13.6492 13.6492 16.7188 16.7188 17.4383 17.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0687-0.0655 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.7713 -11.7713 -10.7600 -10.7600 0.4643 0.4643 0.8851 0.8851 1.9593 1.9593 2.3318 2.3318 2.4439 2.4439 4.2251 4.2251 4.3504 4.3504 4.5883 4.5883 5.1737 5.1737 5.5358 5.5358 7.3305 7.3305 13.5379 13.5379 16.6850 16.6850 17.3932 17.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0687 0.0658 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.7652 -11.7652 -10.7695 -10.7695 0.5959 0.5959 0.8296 0.8296 1.8323 1.8323 2.3951 2.3951 2.5090 2.5090 4.0713 4.0713 4.2816 4.2816 4.6482 4.6482 5.1572 5.1572 5.5891 5.5891 7.3712 7.3712 13.5550 13.5550 16.3765 16.3765 18.0515 18.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0687-0.4591 ( 4486 PWs) bands (ev): -37.3423 -37.3423 -11.6668 -11.6668 -10.8919 -10.8919 0.6601 0.6601 0.9417 0.9417 1.7402 1.7402 2.2731 2.2731 2.5611 2.5611 4.1168 4.1168 4.1939 4.1939 4.8136 4.8136 5.0702 5.0702 5.7205 5.7205 7.1598 7.1598 13.6819 13.6819 16.3304 16.3304 18.3002 18.3002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0687-0.3279 ( 4490 PWs) bands (ev): -37.3423 -37.3423 -11.5978 -11.5978 -10.9722 -10.9722 0.6034 0.6034 1.0212 1.0212 1.7343 1.7343 2.2095 2.2095 2.5659 2.5659 4.1481 4.1481 4.3627 4.3627 4.8377 4.8377 5.0186 5.0186 5.7564 5.7564 6.9847 6.9847 13.7337 13.7337 16.4815 16.4815 18.1334 18.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.2295 ( 4481 PWs) bands (ev): -37.3465 -37.3465 -11.7945 -11.7945 -10.9253 -10.9253 0.3678 0.3678 0.8112 0.8112 1.8748 1.8748 2.0893 2.0893 3.1582 3.1582 3.9844 3.9844 4.3303 4.3303 4.6976 4.6976 4.8408 4.8408 5.8596 5.8596 7.6682 7.6682 13.7910 13.7910 16.1829 16.1829 17.3610 17.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.0982 ( 4489 PWs) bands (ev): -37.3465 -37.3465 -11.9128 -11.9128 -10.7725 -10.7725 0.1822 0.1822 0.7964 0.7964 1.8991 1.8991 2.0536 2.0536 3.2479 3.2479 3.9964 3.9964 4.4634 4.4634 4.7474 4.7474 5.0249 5.0249 5.6070 5.6070 7.6341 7.6341 13.7048 13.7048 15.9376 15.9376 17.4623 17.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604 0.0330 ( 4507 PWs) bands (ev): -37.3466 -37.3466 -11.9429 -11.9429 -10.7328 -10.7328 0.1954 0.1954 0.7749 0.7749 1.7693 1.7693 2.1077 2.1077 3.2987 3.2987 3.9556 3.9556 4.5183 4.5183 4.6291 4.6291 5.1720 5.1720 5.6320 5.6320 7.6313 7.6313 13.3873 13.3873 16.1254 16.1254 17.8241 17.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.4919 ( 4488 PWs) bands (ev): -37.3465 -37.3465 -11.8567 -11.8567 -10.8478 -10.8478 0.4019 0.4019 0.7708 0.7708 1.6919 1.6919 2.1477 2.1477 3.2455 3.2455 3.9520 3.9520 4.1764 4.1764 4.6767 4.6767 5.0845 5.0845 5.9428 5.9428 7.6486 7.6486 13.2861 13.2861 16.3959 16.3959 18.1176 18.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.3607 ( 4480 PWs) bands (ev): -37.3465 -37.3465 -11.7476 -11.7476 -10.9838 -10.9838 0.5470 0.5470 0.7646 0.7646 1.7029 1.7029 2.1916 2.1916 3.1540 3.1540 3.9425 3.9425 4.1323 4.1323 4.6372 4.6372 4.9694 4.9694 6.0226 6.0226 7.6674 7.6674 13.5211 13.5211 16.5913 16.5913 17.5735 17.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1896-0.2622 ( 4475 PWs) bands (ev): -37.3474 -37.3474 -11.7866 -11.7866 -10.9490 -10.9490 0.2984 0.2984 0.8244 0.8244 1.6657 1.6657 1.9639 1.9639 3.7405 3.7405 3.8539 3.8539 4.1478 4.1478 4.3555 4.3555 4.8647 4.8647 6.0423 6.0423 8.0367 8.0367 13.6603 13.6603 16.1090 16.1090 17.4044 17.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1896-0.1310 ( 4485 PWs) bands (ev): -37.3474 -37.3474 -11.9120 -11.9120 -10.7879 -10.7879 0.1133 0.1133 0.7927 0.7927 1.7111 1.7111 1.9006 1.9006 3.7304 3.7304 3.8531 3.8531 4.4711 4.4711 4.5694 4.5694 4.9011 4.9011 5.7520 5.7520 7.9087 7.9087 13.8879 13.8879 15.4031 15.4031 17.7314 17.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1896 0.0002 ( 4508 PWs) bands (ev): -37.3475 -37.3475 -11.9751 -11.9751 -10.7029 -10.7029 0.0507 0.0507 0.7704 0.7704 1.6319 1.6319 1.8951 1.8951 3.7129 3.7129 3.8563 3.8563 4.5661 4.5661 4.7201 4.7201 5.1276 5.1276 5.5529 5.5529 7.8043 7.8043 13.5895 13.5895 15.5525 15.5525 17.9283 17.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1896-0.5247 ( 4489 PWs) bands (ev): -37.3474 -37.3474 -11.9133 -11.9133 -10.7871 -10.7871 0.1918 0.1918 0.7871 0.7871 1.5643 1.5643 1.9311 1.9311 3.7073 3.7073 3.8583 3.8583 4.3459 4.3459 4.5021 4.5021 5.0669 5.0669 5.9561 5.9561 7.8746 7.8746 13.2398 13.2398 16.1042 16.1042 18.0190 18.0190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1896-0.3935 ( 4476 PWs) bands (ev): -37.3474 -37.3474 -11.7876 -11.7876 -10.9483 -10.9483 0.3587 0.3587 0.8212 0.8212 1.5495 1.5495 2.0024 2.0024 3.7319 3.7319 3.8623 3.8623 4.0233 4.0233 4.3699 4.3699 4.9650 4.9650 6.1455 6.1455 8.0167 8.0167 13.3049 13.3049 16.6825 16.6825 17.2943 17.2943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9730 0.0328 ( 4481 PWs) bands (ev): -37.3447 -37.3447 -11.6612 -11.6612 -10.9348 -10.9348 0.4234 0.4234 0.7671 0.7671 1.5169 1.5169 2.0264 2.0264 3.1210 3.1210 3.9787 3.9787 4.2541 4.2541 4.5552 4.5552 4.8437 4.8437 6.0765 6.0765 7.6579 7.6579 13.6669 13.6669 16.7196 16.7196 17.4274 17.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9730 0.1640 ( 4494 PWs) bands (ev): -37.3447 -37.3447 -11.7706 -11.7706 -10.8006 -10.8006 0.2785 0.2785 0.7798 0.7798 1.6321 1.6321 1.8927 1.8927 3.1984 3.1984 4.0007 4.0007 4.2975 4.2975 4.7194 4.7194 4.8784 4.8784 5.8275 5.8275 7.6363 7.6363 13.8862 13.8862 15.8770 15.8770 17.9178 17.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9730 0.2952 ( 4499 PWs) bands (ev): -37.3447 -37.3447 -11.8555 -11.8555 -10.6911 -10.6911 0.2014 0.2014 0.7640 0.7640 1.6826 1.6826 1.7738 1.7738 3.2865 3.2865 3.9611 3.9611 4.5020 4.5020 4.7517 4.7517 4.9964 4.9964 5.5488 5.5488 7.6079 7.6079 13.9572 13.9572 15.5783 15.5783 18.0355 18.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9730-0.2297 ( 4488 PWs) bands (ev): -37.3447 -37.3447 -11.8247 -11.8247 -10.7318 -10.7318 0.2679 0.2679 0.7635 0.7635 1.5924 1.5924 1.8483 1.8483 3.2656 3.2656 3.9630 3.9630 4.3644 4.3644 4.6917 4.6917 5.0061 5.0061 5.7430 5.7430 7.6227 7.6227 13.6826 13.6826 15.9628 15.9628 18.0846 18.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9730-0.0984 ( 4480 PWs) bands (ev): -37.3447 -37.3447 -11.7066 -11.7066 -10.8804 -10.8804 0.4112 0.4112 0.7611 0.7611 1.5066 1.5066 1.9900 1.9900 3.1616 3.1616 3.9832 3.9832 4.1798 4.1798 4.6045 4.6045 4.9212 4.9212 6.0515 6.0515 7.6476 7.6476 13.5406 13.5406 16.6199 16.6199 17.7929 17.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8438 0.0000 ( 4472 PWs) bands (ev): -37.3393 -37.3393 -11.4583 -11.4583 -10.8880 -10.8880 0.6616 0.6616 0.8070 0.8070 1.4905 1.4905 2.0441 2.0441 2.3066 2.3066 4.2723 4.2723 4.4945 4.4945 4.6129 4.6129 4.7991 4.7991 5.9029 5.9029 6.9431 6.9431 14.0019 14.0019 17.3722 17.3722 17.5334 17.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8438 0.1312 ( 4486 PWs) bands (ev): -37.3393 -37.3393 -11.5288 -11.5288 -10.8076 -10.8076 0.6075 0.6075 0.8365 0.8365 1.5860 1.5860 2.0779 2.0779 2.2437 2.2437 4.2474 4.2474 4.3198 4.3198 4.7174 4.7174 4.8252 4.8252 5.7193 5.7193 7.1271 7.1271 14.0374 14.0374 16.7966 16.7966 17.6889 17.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8438 0.2624 ( 4486 PWs) bands (ev): -37.3393 -37.3393 -11.6175 -11.6175 -10.7028 -10.7028 0.5927 0.5927 0.8160 0.8160 1.7262 1.7262 1.9897 1.9897 2.3298 2.3298 3.9944 3.9944 4.4240 4.4240 4.6684 4.6684 4.8425 4.8425 5.5367 5.5367 7.3357 7.3357 14.1339 14.1339 16.4444 16.4444 17.7421 17.7421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8438-0.2624 ( 4486 PWs) bands (ev): -37.3393 -37.3393 -11.6175 -11.6175 -10.7028 -10.7028 0.5927 0.5927 0.8160 0.8160 1.7262 1.7262 1.9897 1.9897 2.3298 2.3298 3.9944 3.9944 4.4240 4.4240 4.6684 4.6684 4.8425 4.8425 5.5367 5.5367 7.3357 7.3357 14.1339 14.1339 16.4444 16.4444 17.7421 17.7421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8438-0.1312 ( 4486 PWs) bands (ev): -37.3393 -37.3393 -11.5288 -11.5288 -10.8076 -10.8076 0.6075 0.6075 0.8365 0.8365 1.5860 1.5860 2.0779 2.0779 2.2437 2.2437 4.2474 4.2474 4.3198 4.3198 4.7174 4.7174 4.8252 4.8252 5.7193 5.7193 7.1271 7.1271 14.0374 14.0374 16.7966 16.7966 17.6889 17.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7147-0.0328 ( 4483 PWs) bands (ev): -37.3333 -37.3333 -11.2462 -11.2462 -10.8272 -10.8272 0.7452 0.7452 1.0198 1.0198 1.3469 1.3469 1.5953 1.5953 2.6943 2.6943 4.0535 4.0535 4.3806 4.3806 4.6452 4.6452 4.8746 4.8746 5.5580 5.5580 6.8603 6.8603 14.3496 14.3496 16.9323 16.9323 17.3794 17.3794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7147 0.0984 ( 4478 PWs) bands (ev): -37.3333 -37.3333 -11.2642 -11.2642 -10.8094 -10.8094 0.7609 0.7609 1.0791 1.0791 1.3431 1.3431 1.6404 1.6404 2.6653 2.6653 3.8613 3.8613 4.4252 4.4252 4.6050 4.6050 4.8646 4.8646 5.5569 5.5569 6.9522 6.9522 14.3675 14.3675 17.0793 17.0793 17.3520 17.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7147 0.2297 ( 4483 PWs) bands (ev): -37.3333 -37.3333 -11.3331 -11.3331 -10.7364 -10.7364 0.8120 0.8120 1.0567 1.0567 1.5169 1.5169 1.8192 1.8192 2.5231 2.5231 3.4096 3.4096 4.3973 4.3973 4.5355 4.5355 4.9468 4.9468 5.4735 5.4735 7.2533 7.2533 14.3498 14.3498 17.2204 17.2204 17.3744 17.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7147-0.2952 ( 4488 PWs) bands (ev): -37.3333 -37.3333 -11.3563 -11.3563 -10.7104 -10.7104 0.8390 0.8390 0.9931 0.9931 1.6584 1.6584 1.8304 1.8304 2.4554 2.4554 3.3121 3.3121 4.3618 4.3618 4.5569 4.5569 4.9579 4.9579 5.4467 5.4467 7.3450 7.3450 14.3302 14.3302 17.0289 17.0289 17.3875 17.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7147-0.1640 ( 4474 PWs) bands (ev): -37.3333 -37.3333 -11.3110 -11.3110 -10.7582 -10.7582 0.7834 0.7834 1.0317 1.0317 1.3890 1.3890 1.7682 1.7682 2.5609 2.5609 3.7253 3.7253 4.4229 4.4229 4.5309 4.5309 4.9862 4.9862 5.4409 5.4409 7.1355 7.1355 14.3231 14.3231 16.9087 16.9087 17.3990 17.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5855-0.0656 ( 4483 PWs) bands (ev): -37.3290 -37.3290 -11.1078 -11.1078 -10.7770 -10.7770 0.2943 0.2943 1.0846 1.0846 1.6935 1.6935 1.9981 1.9981 3.0990 3.0990 3.1892 3.1892 4.0003 4.0003 4.4701 4.4701 5.1135 5.1135 5.5773 5.5773 7.2977 7.2977 14.2243 14.2243 16.3724 16.3724 17.0765 17.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5855 0.0657 ( 4484 PWs) bands (ev): -37.3290 -37.3290 -11.0843 -11.0843 -10.8034 -10.8034 0.2730 0.2730 1.1385 1.1385 1.6689 1.6689 2.0687 2.0687 3.0169 3.0169 3.2031 3.2031 4.0344 4.0344 4.4810 4.4810 5.0984 5.0984 5.5775 5.5775 7.1752 7.1752 14.5363 14.5363 16.4420 16.4420 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5855 0.1969 ( 4485 PWs) bands (ev): -37.3290 -37.3290 -11.1055 -11.1055 -10.7846 -10.7846 0.2655 0.2655 1.3177 1.3177 1.7331 1.7331 2.1922 2.1922 2.6446 2.6446 3.1411 3.1411 4.0607 4.0607 4.3792 4.3792 5.1177 5.1177 5.6366 5.6366 7.2193 7.2193 14.5487 14.5487 16.5621 16.5621 16.7650 16.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5855-0.3280 ( 4479 PWs) bands (ev): -37.3290 -37.3290 -11.1369 -11.1369 -10.7517 -10.7517 0.2747 0.2747 1.3725 1.3725 1.9144 1.9144 2.0972 2.0972 2.4950 2.4950 3.0821 3.0821 4.0246 4.0246 4.3555 4.3555 5.1128 5.1128 5.6675 5.6675 7.3786 7.3786 14.2800 14.2800 16.3334 16.3334 17.1331 17.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5855-0.1968 ( 4486 PWs) bands (ev): -37.3290 -37.3290 -11.1378 -11.1378 -10.7475 -10.7475 0.2933 0.2933 1.2740 1.2740 1.7107 1.7107 2.0033 2.0033 2.8881 2.8881 3.1050 3.1050 4.0225 4.0225 4.3620 4.3620 5.1089 5.1089 5.6681 5.6681 7.4032 7.4032 14.0965 14.0965 16.2601 16.2601 17.3271 17.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4563-0.0983 ( 4488 PWs) bands (ev): -37.3281 -37.3281 -11.1085 -11.1085 -10.7567 -10.7567 0.0491 0.0491 1.5357 1.5357 1.8447 1.8447 2.0759 2.0759 2.6587 2.6587 3.5701 3.5701 3.6433 3.6433 4.3412 4.3412 4.8857 4.8857 6.0826 6.0826 7.5947 7.5947 13.6158 13.6158 16.0485 16.0485 17.3399 17.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4563 0.0329 ( 4484 PWs) bands (ev): -37.3281 -37.3281 -11.0870 -11.0870 -10.7812 -10.7812 0.0356 0.0356 1.6643 1.6643 1.8012 1.8012 2.1533 2.1533 2.5029 2.5029 3.5875 3.5875 3.6456 3.6456 4.3945 4.3945 4.9411 4.9411 5.9754 5.9754 7.4369 7.4369 14.1820 14.1820 16.1381 16.1381 16.7068 16.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4563 0.1641 ( 4483 PWs) bands (ev): -37.3281 -37.3281 -11.0488 -11.0488 -10.8229 -10.8229 -0.0033 -0.0033 1.7070 1.7070 1.7861 1.7861 2.0292 2.0292 2.7618 2.7618 3.5682 3.5682 3.6484 3.6484 4.3685 4.3685 5.0468 5.0468 5.9272 5.9272 7.1862 7.1862 14.5238 14.5238 15.9953 15.9953 16.5244 16.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4563-0.3608 ( 4485 PWs) bands (ev): -37.3281 -37.3281 -11.0527 -11.0527 -10.8182 -10.8182 -0.0170 -0.0170 1.4985 1.4985 1.7756 1.7756 2.2996 2.2996 2.7884 2.7884 3.5392 3.5392 3.6481 3.6481 4.3136 4.3136 5.0297 5.0297 6.0211 6.0211 7.1972 7.1972 14.0561 14.0561 15.9445 15.9445 16.9822 16.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4563-0.2296 ( 4486 PWs) bands (ev): -37.3281 -37.3281 -11.0915 -11.0915 -10.7754 -10.7754 0.0150 0.0150 1.4482 1.4482 1.8335 1.8335 2.1565 2.1565 2.8355 2.8355 3.5340 3.5340 3.6453 3.6453 4.2737 4.2737 4.9495 4.9495 6.1143 6.1143 7.4448 7.4448 13.5793 13.5793 15.9113 15.9113 17.4964 17.4964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4089 0.1639 ( 4488 PWs) bands (ev): -37.3281 -37.3281 -11.1094 -11.1094 -10.7546 -10.7546 0.0027 0.0027 1.4468 1.4468 1.8660 1.8660 2.0706 2.0706 2.7939 2.7939 3.5539 3.5539 3.6632 3.6632 4.5414 4.5414 4.6411 4.6411 6.2351 6.2351 7.5965 7.5965 13.1333 13.1333 16.0193 16.0193 17.6227 17.6227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4089 0.2951 ( 4487 PWs) bands (ev): -37.3281 -37.3281 -11.0892 -11.0892 -10.7775 -10.7775 -0.0161 -0.0161 1.4865 1.4865 1.8388 1.8388 2.1832 2.1832 2.7027 2.7027 3.5658 3.5658 3.6631 3.6631 4.5403 4.5403 4.7235 4.7235 6.1613 6.1613 7.4377 7.4377 13.4703 13.4703 16.0907 16.0907 17.1610 17.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4089 0.4263 ( 4482 PWs) bands (ev): -37.3281 -37.3281 -11.0482 -11.0482 -10.8228 -10.8228 -0.0423 -0.0423 1.6730 1.6730 1.7901 1.7901 2.0567 2.0567 2.7730 2.7730 3.5681 3.5681 3.6626 3.6626 4.5674 4.5674 4.8511 4.8511 6.0157 6.0157 7.1837 7.1837 14.1155 14.1155 16.1199 16.1199 16.5191 16.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5381 0.1311 ( 4491 PWs) bands (ev): -37.3299 -37.3299 -11.1754 -11.1754 -10.7717 -10.7717 0.2628 0.2628 1.0462 1.0462 1.8303 1.8303 2.0831 2.0831 3.0652 3.0652 3.2775 3.2775 3.9803 3.9803 4.5208 4.5208 4.8879 4.8879 5.9425 5.9425 7.3957 7.3957 13.4178 13.4178 16.2702 16.2702 17.5643 17.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5381 0.2623 ( 4492 PWs) bands (ev): -37.3299 -37.3299 -11.2024 -11.2024 -10.7453 -10.7453 0.2733 0.2733 1.3524 1.3524 1.8177 1.8177 1.9739 1.9739 2.7790 2.7790 3.2621 3.2621 3.9803 3.9803 4.4827 4.4827 4.8747 4.8747 5.9751 5.9751 7.5009 7.5009 13.5418 13.5418 16.3727 16.3727 17.3113 17.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5381 0.3936 ( 4491 PWs) bands (ev): -37.3298 -37.3298 -11.1759 -11.1759 -10.7765 -10.7765 0.2499 0.2499 1.4173 1.4173 1.8129 1.8129 2.1745 2.1745 2.5320 2.5320 3.2877 3.2877 4.0057 4.0057 4.5054 4.5054 4.9450 4.9450 5.8766 5.8766 7.3137 7.3137 14.0455 14.0455 16.5346 16.5346 16.6243 16.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5381-0.1313 ( 4493 PWs) bands (ev): -37.3298 -37.3298 -11.1215 -11.1215 -10.8332 -10.8332 0.2194 0.2194 1.1843 1.1843 1.7524 1.7524 2.3058 2.3058 2.8110 2.8110 3.3189 3.3189 4.0445 4.0445 4.5635 4.5635 4.9756 4.9756 5.7999 5.7999 7.0745 7.0745 14.2475 14.2475 16.2610 16.2610 16.7974 16.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5381-0.0001 ( 4487 PWs) bands (ev): -37.3298 -37.3298 -11.1217 -11.1217 -10.8298 -10.8298 0.2217 0.2217 0.9953 0.9953 1.8027 1.8027 2.2106 2.2106 3.1026 3.1026 3.3168 3.3168 4.0065 4.0065 4.5882 4.5882 4.9614 4.9614 5.8084 5.8084 7.1396 7.1396 13.8042 13.8042 16.2871 16.2871 17.1579 17.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6672 0.0983 ( 4487 PWs) bands (ev): -37.3344 -37.3344 -11.3378 -11.3378 -10.8197 -10.8197 0.6849 0.6849 0.9618 0.9618 1.4628 1.4628 1.8530 1.8530 2.7519 2.7519 3.9898 3.9898 4.3789 4.3789 4.5434 4.5434 5.1328 5.1328 5.4762 5.4762 6.9900 6.9900 13.8996 13.8996 16.7481 16.7481 17.6005 17.6005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6672 0.2296 ( 4478 PWs) bands (ev): -37.3344 -37.3344 -11.4108 -11.4108 -10.7394 -10.7394 0.7640 0.7640 0.9978 0.9978 1.5257 1.5257 1.9307 1.9307 2.6360 2.6360 3.6278 3.6278 4.3864 4.3864 4.5019 4.5019 5.0225 5.0225 5.5452 5.5452 7.3076 7.3076 13.8781 13.8781 16.8718 16.8718 17.3498 17.3498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6672 0.3608 ( 4480 PWs) bands (ev): -37.3344 -37.3344 -11.4180 -11.4180 -10.7339 -10.7339 0.8146 0.8146 1.0390 1.0390 1.6035 1.6035 1.8933 1.8933 2.6896 2.6896 3.3513 3.3513 4.3837 4.3837 4.4990 4.4990 4.9947 4.9947 5.5714 5.5714 7.3580 7.3580 14.0347 14.0347 16.7723 16.7723 17.3649 17.3649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6672-0.1641 ( 4484 PWs) bands (ev): -37.3344 -37.3344 -11.3524 -11.3524 -10.8078 -10.8078 0.7554 0.7554 1.0756 1.0756 1.4783 1.4783 1.8572 1.8572 2.7719 2.7719 3.5936 3.5936 4.3933 4.3933 4.5870 4.5870 4.9629 4.9629 5.5867 5.5867 7.0858 7.0858 14.1696 14.1696 16.6813 16.6813 17.4801 17.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6672-0.0329 ( 4481 PWs) bands (ev): -37.3344 -37.3344 -11.2900 -11.2900 -10.8736 -10.8736 0.6884 0.6884 0.9756 0.9756 1.5087 1.5087 1.7596 1.7596 2.8253 2.8253 3.9827 3.9827 4.3501 4.3501 4.6852 4.6852 4.9792 4.9792 5.5861 5.5861 6.8252 6.8252 14.0773 14.0773 16.6999 16.6999 17.5553 17.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7964 0.0656 ( 4486 PWs) bands (ev): -37.3401 -37.3401 -11.5224 -11.5224 -10.8824 -10.8824 0.5701 0.5701 0.9075 0.9075 1.6059 1.6059 2.1122 2.1122 2.3286 2.3286 4.2474 4.2474 4.5065 4.5065 4.6806 4.6806 4.8406 4.8406 5.7723 5.7723 6.9990 6.9990 14.0037 14.0037 16.8303 16.8303 17.5891 17.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7964 0.1968 ( 4481 PWs) bands (ev): -37.3401 -37.3401 -11.6261 -11.6261 -10.7600 -10.7600 0.5085 0.5085 0.8771 0.8771 1.8124 1.8124 2.1076 2.1076 2.2596 2.2596 4.2366 4.2366 4.3324 4.3324 4.6935 4.6935 4.9322 4.9322 5.5510 5.5510 7.2322 7.2322 14.0672 14.0672 16.4123 16.4123 17.6629 17.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7964 0.3280 ( 4483 PWs) bands (ev): -37.3401 -37.3401 -11.6738 -11.6738 -10.7030 -10.7030 0.5741 0.5741 0.8196 0.8196 1.7759 1.7759 2.1055 2.1055 2.3820 2.3820 4.0028 4.0028 4.4633 4.4633 4.5400 4.5400 4.9655 4.9655 5.5276 5.5276 7.3737 7.3737 13.9897 13.9897 16.4093 16.4093 17.8374 17.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7964-0.1969 ( 4483 PWs) bands (ev): -37.3401 -37.3401 -11.6188 -11.6188 -10.7708 -10.7708 0.6494 0.6494 0.8394 0.8394 1.6372 1.6372 2.1663 2.1663 2.3408 2.3408 4.0537 4.0537 4.3405 4.3405 4.6542 4.6542 4.9531 4.9531 5.6416 5.6416 7.2793 7.2793 13.8756 13.8756 16.6819 16.6819 17.8385 17.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7964-0.0657 ( 4486 PWs) bands (ev): -37.3401 -37.3401 -11.5159 -11.5159 -10.8910 -10.8910 0.6614 0.6614 0.8767 0.8767 1.5497 1.5497 2.1022 2.1022 2.3712 2.3712 4.2452 4.2452 4.3198 4.3198 4.7346 4.7346 4.8581 4.8581 5.8414 5.8414 7.0173 7.0173 13.8943 13.8943 17.0316 17.0316 17.7347 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9256 0.0328 ( 4481 PWs) bands (ev): -37.3447 -37.3447 -11.6612 -11.6612 -10.9348 -10.9348 0.4234 0.4234 0.7671 0.7671 1.5169 1.5169 2.0264 2.0264 3.1210 3.1210 3.9787 3.9787 4.2541 4.2541 4.5552 4.5552 4.8437 4.8437 6.0765 6.0765 7.6579 7.6579 13.6669 13.6669 16.7196 16.7196 17.4274 17.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9256 0.1640 ( 4494 PWs) bands (ev): -37.3447 -37.3447 -11.7706 -11.7706 -10.8006 -10.8006 0.2785 0.2785 0.7798 0.7798 1.6321 1.6321 1.8927 1.8927 3.1984 3.1984 4.0007 4.0007 4.2975 4.2975 4.7194 4.7194 4.8784 4.8784 5.8275 5.8275 7.6363 7.6363 13.8862 13.8862 15.8770 15.8770 17.9178 17.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9256 0.2952 ( 4499 PWs) bands (ev): -37.3447 -37.3447 -11.8555 -11.8555 -10.6911 -10.6911 0.2014 0.2014 0.7640 0.7640 1.6826 1.6826 1.7738 1.7738 3.2865 3.2865 3.9611 3.9611 4.5020 4.5020 4.7517 4.7517 4.9964 4.9964 5.5488 5.5488 7.6079 7.6079 13.9572 13.9572 15.5783 15.5783 18.0355 18.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9256-0.2297 ( 4488 PWs) bands (ev): -37.3447 -37.3447 -11.8247 -11.8247 -10.7318 -10.7318 0.2679 0.2679 0.7635 0.7635 1.5924 1.5924 1.8483 1.8483 3.2656 3.2656 3.9630 3.9630 4.3644 4.3644 4.6917 4.6917 5.0061 5.0061 5.7430 5.7430 7.6227 7.6227 13.6826 13.6826 15.9628 15.9628 18.0846 18.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9256-0.0984 ( 4480 PWs) bands (ev): -37.3447 -37.3447 -11.7066 -11.7066 -10.8804 -10.8804 0.4112 0.4112 0.7611 0.7611 1.5066 1.5066 1.9900 1.9900 3.1616 3.1616 3.9832 3.9832 4.1798 4.1798 4.6045 4.6045 4.9212 4.9212 6.0515 6.0515 7.6476 7.6476 13.5406 13.5406 16.6199 16.6199 17.7929 17.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2370 0.3278 ( 4482 PWs) bands (ev): -37.3464 -37.3464 -11.7121 -11.7121 -10.9551 -10.9551 0.3075 0.3075 0.8228 0.8228 1.4600 1.4600 1.9279 1.9279 3.7276 3.7276 3.8916 3.8916 4.0511 4.0511 4.2966 4.2966 4.8664 4.8664 6.1838 6.1838 8.0458 8.0458 13.4318 13.4318 16.8642 16.8642 16.9839 16.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2370 0.4590 ( 4458 PWs) bands (ev): -37.3464 -37.3464 -11.8002 -11.8002 -10.8463 -10.8463 0.2191 0.2191 0.8015 0.8015 1.4960 1.4960 1.8549 1.8549 3.7149 3.7149 3.8868 3.8868 4.2375 4.2375 4.3781 4.3781 4.9271 4.9271 6.0407 6.0407 7.9599 7.9599 13.5247 13.5247 15.9971 15.9971 17.9267 17.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2370 0.5902 ( 4490 PWs) bands (ev): -37.3464 -37.3464 -11.9107 -11.9107 -10.7019 -10.7019 0.0879 0.0879 0.7684 0.7684 1.5418 1.5418 1.7384 1.7384 3.7029 3.7029 3.8854 3.8854 4.5101 4.5101 4.6877 4.6877 5.0057 5.0057 5.6540 5.6540 7.8143 7.8143 13.8147 13.8147 15.3202 15.3202 18.1535 18.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.4672 ev ! total energy = -202.45061446 Ry Harris-Foulkes estimate = -202.45061447 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.18585534 Ry hartree contribution = 62.54358264 Ry xc contribution = -63.07326770 Ry ewald contribution = -121.73507407 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file LiCuO2.save init_run : 5.28s CPU 5.48s WALL ( 1 calls) electrons : 208.26s CPU 215.67s WALL ( 1 calls) Called by init_run: wfcinit : 5.02s CPU 5.16s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 180.04s CPU 186.95s WALL ( 14 calls) sum_band : 27.76s CPU 28.18s WALL ( 14 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.03s WALL ( 15 calls) newd : 0.41s CPU 0.41s WALL ( 15 calls) mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.74s WALL ( 7308 calls) cegterg : 172.37s CPU 175.43s WALL ( 3528 calls) Called by sum_band: sum_band:bec : 4.34s CPU 4.31s WALL ( 3528 calls) addusdens : 0.27s CPU 0.27s WALL ( 14 calls) Called by *egterg: h_psi : 118.51s CPU 120.57s WALL ( 13142 calls) s_psi : 3.45s CPU 3.51s WALL ( 13142 calls) g_psi : 0.32s CPU 0.32s WALL ( 9362 calls) cdiaghg : 39.91s CPU 40.47s WALL ( 12890 calls) cegterg:over : 4.66s CPU 4.89s WALL ( 9362 calls) cegterg:upda : 4.09s CPU 4.00s WALL ( 9362 calls) cegterg:last : 1.51s CPU 1.60s WALL ( 3532 calls) cdiaghg:chol : 2.55s CPU 2.34s WALL ( 12890 calls) cdiaghg:inve : 0.81s CPU 0.85s WALL ( 12890 calls) cdiaghg:para : 2.63s CPU 2.61s WALL ( 25780 calls) Called by h_psi: h_psi:vloc : 109.09s CPU 110.90s WALL ( 13142 calls) h_psi:vnl : 9.18s CPU 9.36s WALL ( 13142 calls) add_vuspsi : 4.58s CPU 4.50s WALL ( 13142 calls) General routines calbec : 6.01s CPU 6.38s WALL ( 16670 calls) fft : 0.05s CPU 0.06s WALL ( 281 calls) fftw : 122.81s CPU 125.10s WALL ( 1539420 calls) Parallel routines fft_scatter : 46.35s CPU 46.89s WALL ( 1539701 calls) PWSCF : 3m43.04s CPU 3m58.31s WALL This run was terminated on: 17:56:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=