Program PWSCF v.5.1.1 starts on 14Jun2015 at 6:25: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 16 5 1501 600 101 Max 31 17 7 1510 622 107 Sum 1441 785 243 72269 29301 4963 bravais-lattice index = 14 lattice parameter (alat) = 7.9469 a.u. unit-cell volume = 743.7157 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.946889 celldm(2)= 1.000000 celldm(3)= 1.720728 celldm(4)= 0.218723 celldm(5)= 0.218723 celldm(6)= 0.453976 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.453976 0.891014 0.000000 ) a(3) = ( 0.376363 0.230640 1.663148 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.509504 -0.155639 ) b(2) = ( 0.000000 1.122317 -0.155639 ) b(3) = ( 0.000000 0.000000 0.601269 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) N 5.00 14.00670 N( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1503173), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3006347), wk = 0.0039062 k( 4) = ( 0.0000000 0.1402896 -0.0194549), wk = 0.0078125 k( 5) = ( 0.0000000 0.1402896 0.1308625), wk = 0.0078125 k( 6) = ( 0.0000000 0.1402896 -0.3200895), wk = 0.0078125 k( 7) = ( 0.0000000 0.1402896 -0.1697722), wk = 0.0078125 k( 8) = ( 0.0000000 0.2805792 -0.0389097), wk = 0.0078125 k( 9) = ( 0.0000000 0.2805792 0.1114076), wk = 0.0078125 k( 10) = ( 0.0000000 0.2805792 -0.3395444), wk = 0.0078125 k( 11) = ( 0.0000000 0.2805792 -0.1892271), wk = 0.0078125 k( 12) = ( 0.0000000 0.4208687 -0.0583646), wk = 0.0078125 k( 13) = ( 0.0000000 0.4208687 0.0919527), wk = 0.0078125 k( 14) = ( 0.0000000 0.4208687 -0.3589993), wk = 0.0078125 k( 15) = ( 0.0000000 0.4208687 -0.2086820), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5611583 0.0778195), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5611583 0.2281368), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5611583 -0.2228152), wk = 0.0039062 k( 19) = ( 0.1250000 -0.0636880 -0.0194549), wk = 0.0078125 k( 20) = ( 0.1250000 -0.0636880 0.1308625), wk = 0.0078125 k( 21) = ( 0.1250000 -0.0636880 -0.3200895), wk = 0.0078125 k( 22) = ( 0.1250000 -0.0636880 -0.1697722), wk = 0.0078125 k( 23) = ( 0.1250000 0.0766015 -0.0389097), wk = 0.0078125 k( 24) = ( 0.1250000 0.0766015 0.1114076), wk = 0.0078125 k( 25) = ( 0.1250000 0.0766015 -0.3395444), wk = 0.0078125 k( 26) = ( 0.1250000 0.0766015 -0.1892271), wk = 0.0078125 k( 27) = ( 0.1250000 0.2168911 -0.0583646), wk = 0.0078125 k( 28) = ( 0.1250000 0.2168911 0.0919527), wk = 0.0078125 k( 29) = ( 0.1250000 0.2168911 -0.3589993), wk = 0.0078125 k( 30) = ( 0.1250000 0.2168911 -0.2086820), wk = 0.0078125 k( 31) = ( 0.1250000 0.3571807 -0.0778195), wk = 0.0078125 k( 32) = ( 0.1250000 0.3571807 0.0724978), wk = 0.0078125 k( 33) = ( 0.1250000 0.3571807 -0.3784542), wk = 0.0078125 k( 34) = ( 0.1250000 0.3571807 -0.2281368), wk = 0.0078125 k( 35) = ( 0.1250000 -0.6248463 0.0583646), wk = 0.0078125 k( 36) = ( 0.1250000 -0.6248463 0.2086820), wk = 0.0078125 k( 37) = ( 0.1250000 -0.6248463 -0.2422700), wk = 0.0078125 k( 38) = ( 0.1250000 -0.6248463 -0.0919527), wk = 0.0078125 k( 39) = ( 0.1250000 -0.4845568 0.0389097), wk = 0.0078125 k( 40) = ( 0.1250000 -0.4845568 0.1892271), wk = 0.0078125 k( 41) = ( 0.1250000 -0.4845568 -0.2617249), wk = 0.0078125 k( 42) = ( 0.1250000 -0.4845568 -0.1114076), wk = 0.0078125 k( 43) = ( 0.1250000 -0.3442672 0.0194549), wk = 0.0078125 k( 44) = ( 0.1250000 -0.3442672 0.1697722), wk = 0.0078125 k( 45) = ( 0.1250000 -0.3442672 -0.2811798), wk = 0.0078125 k( 46) = ( 0.1250000 -0.3442672 -0.1308625), wk = 0.0078125 k( 47) = ( 0.1250000 -0.2039776 -0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.2039776 0.1503173), wk = 0.0078125 k( 49) = ( 0.1250000 -0.2039776 -0.3006347), wk = 0.0078125 k( 50) = ( 0.1250000 -0.2039776 -0.1503173), wk = 0.0078125 k( 51) = ( 0.2500000 -0.1273761 -0.0389097), wk = 0.0078125 k( 52) = ( 0.2500000 -0.1273761 0.1114076), wk = 0.0078125 k( 53) = ( 0.2500000 -0.1273761 -0.3395444), wk = 0.0078125 k( 54) = ( 0.2500000 -0.1273761 -0.1892271), wk = 0.0078125 k( 55) = ( 0.2500000 0.0129135 -0.0583646), wk = 0.0078125 k( 56) = ( 0.2500000 0.0129135 0.0919527), wk = 0.0078125 k( 57) = ( 0.2500000 0.0129135 -0.3589993), wk = 0.0078125 k( 58) = ( 0.2500000 0.0129135 -0.2086820), wk = 0.0078125 k( 59) = ( 0.2500000 0.1532031 -0.0778195), wk = 0.0078125 k( 60) = ( 0.2500000 0.1532031 0.0724978), wk = 0.0078125 k( 61) = ( 0.2500000 0.1532031 -0.3784542), wk = 0.0078125 k( 62) = ( 0.2500000 0.1532031 -0.2281368), wk = 0.0078125 k( 63) = ( 0.2500000 0.2934927 -0.0972744), wk = 0.0078125 k( 64) = ( 0.2500000 0.2934927 0.0530430), wk = 0.0078125 k( 65) = ( 0.2500000 0.2934927 -0.3979090), wk = 0.0078125 k( 66) = ( 0.2500000 0.2934927 -0.2475917), wk = 0.0078125 k( 67) = ( 0.2500000 -0.6885344 0.0389097), wk = 0.0078125 k( 68) = ( 0.2500000 -0.6885344 0.1892271), wk = 0.0078125 k( 69) = ( 0.2500000 -0.6885344 -0.2617249), wk = 0.0078125 k( 70) = ( 0.2500000 -0.6885344 -0.1114076), wk = 0.0078125 k( 71) = ( 0.2500000 -0.5482448 0.0194549), wk = 0.0078125 k( 72) = ( 0.2500000 -0.5482448 0.1697722), wk = 0.0078125 k( 73) = ( 0.2500000 -0.5482448 -0.2811798), wk = 0.0078125 k( 74) = ( 0.2500000 -0.5482448 -0.1308625), wk = 0.0078125 k( 75) = ( 0.2500000 -0.4079552 -0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.4079552 0.1503173), wk = 0.0078125 k( 77) = ( 0.2500000 -0.4079552 -0.3006347), wk = 0.0078125 k( 78) = ( 0.2500000 -0.4079552 -0.1503173), wk = 0.0078125 k( 79) = ( 0.2500000 -0.2676656 -0.0194549), wk = 0.0078125 k( 80) = ( 0.2500000 -0.2676656 0.1308625), wk = 0.0078125 k( 81) = ( 0.2500000 -0.2676656 -0.3200895), wk = 0.0078125 k( 82) = ( 0.2500000 -0.2676656 -0.1697722), wk = 0.0078125 k( 83) = ( 0.3750000 -0.1910641 -0.0583646), wk = 0.0078125 k( 84) = ( 0.3750000 -0.1910641 0.0919527), wk = 0.0078125 k( 85) = ( 0.3750000 -0.1910641 -0.3589993), wk = 0.0078125 k( 86) = ( 0.3750000 -0.1910641 -0.2086820), wk = 0.0078125 k( 87) = ( 0.3750000 -0.0507745 -0.0778195), wk = 0.0078125 k( 88) = ( 0.3750000 -0.0507745 0.0724978), wk = 0.0078125 k( 89) = ( 0.3750000 -0.0507745 -0.3784542), wk = 0.0078125 k( 90) = ( 0.3750000 -0.0507745 -0.2281368), wk = 0.0078125 k( 91) = ( 0.3750000 0.0895151 -0.0972744), wk = 0.0078125 k( 92) = ( 0.3750000 0.0895151 0.0530430), wk = 0.0078125 k( 93) = ( 0.3750000 0.0895151 -0.3979090), wk = 0.0078125 k( 94) = ( 0.3750000 0.0895151 -0.2475917), wk = 0.0078125 k( 95) = ( 0.3750000 0.2298046 -0.1167292), wk = 0.0078125 k( 96) = ( 0.3750000 0.2298046 0.0335881), wk = 0.0078125 k( 97) = ( 0.3750000 0.2298046 -0.4173639), wk = 0.0078125 k( 98) = ( 0.3750000 0.2298046 -0.2670466), wk = 0.0078125 k( 99) = ( 0.3750000 -0.7522224 0.0194549), wk = 0.0078125 k( 100) = ( 0.3750000 -0.7522224 0.1697722), wk = 0.0078125 k( 101) = ( 0.3750000 -0.7522224 -0.2811798), wk = 0.0078125 k( 102) = ( 0.3750000 -0.7522224 -0.1308625), wk = 0.0078125 k( 103) = ( 0.3750000 -0.6119328 -0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.6119328 0.1503173), wk = 0.0078125 k( 105) = ( 0.3750000 -0.6119328 -0.3006347), wk = 0.0078125 k( 106) = ( 0.3750000 -0.6119328 -0.1503173), wk = 0.0078125 k( 107) = ( 0.3750000 -0.4716432 -0.0194549), wk = 0.0078125 k( 108) = ( 0.3750000 -0.4716432 0.1308625), wk = 0.0078125 k( 109) = ( 0.3750000 -0.4716432 -0.3200895), wk = 0.0078125 k( 110) = ( 0.3750000 -0.4716432 -0.1697722), wk = 0.0078125 k( 111) = ( 0.3750000 -0.3313537 -0.0389097), wk = 0.0078125 k( 112) = ( 0.3750000 -0.3313537 0.1114076), wk = 0.0078125 k( 113) = ( 0.3750000 -0.3313537 -0.3395444), wk = 0.0078125 k( 114) = ( 0.3750000 -0.3313537 -0.1892271), wk = 0.0078125 k( 115) = ( -0.5000000 0.2547521 0.0778195), wk = 0.0039062 k( 116) = ( -0.5000000 0.2547521 0.2281368), wk = 0.0078125 k( 117) = ( -0.5000000 0.2547521 -0.2228152), wk = 0.0039062 k( 118) = ( -0.5000000 0.3950417 0.0583646), wk = 0.0078125 k( 119) = ( -0.5000000 0.3950417 0.2086820), wk = 0.0078125 k( 120) = ( -0.5000000 0.3950417 -0.2422700), wk = 0.0078125 k( 121) = ( -0.5000000 0.3950417 -0.0919527), wk = 0.0078125 k( 122) = ( -0.5000000 0.5353313 0.0389097), wk = 0.0078125 k( 123) = ( -0.5000000 0.5353313 0.1892271), wk = 0.0078125 k( 124) = ( -0.5000000 0.5353313 -0.2617249), wk = 0.0078125 k( 125) = ( -0.5000000 0.5353313 -0.1114076), wk = 0.0078125 k( 126) = ( -0.5000000 0.6756209 0.0194549), wk = 0.0078125 k( 127) = ( -0.5000000 0.6756209 0.1697722), wk = 0.0078125 k( 128) = ( -0.5000000 0.6756209 -0.2811798), wk = 0.0078125 k( 129) = ( -0.5000000 0.6756209 -0.1308625), wk = 0.0078125 k( 130) = ( -0.5000000 -0.3064062 0.1556390), wk = 0.0039062 k( 131) = ( -0.5000000 -0.3064062 0.3059563), wk = 0.0078125 k( 132) = ( -0.5000000 -0.3064062 -0.1449957), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0078125 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 9) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0078125 k( 12) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125 k( 13) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 15) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0078125 k( 20) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0078125 k( 21) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0078125 k( 22) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0078125 k( 23) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0078125 k( 24) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 25) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 26) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0078125 k( 27) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0078125 k( 28) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0078125 k( 30) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0078125 k( 31) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 33) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0078125 k( 34) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0078125 k( 35) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0078125 k( 36) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 37) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 38) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0078125 k( 40) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 41) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0078125 k( 43) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0078125 k( 44) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 45) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0078125 k( 47) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0078125 k( 51) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0078125 k( 52) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0078125 k( 53) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0078125 k( 54) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0078125 k( 55) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 57) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0078125 k( 58) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0078125 k( 59) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0078125 k( 60) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 61) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 62) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 63) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0078125 k( 64) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125 k( 66) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0078125 k( 67) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0078125 k( 68) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 70) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0078125 k( 71) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0078125 k( 72) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 73) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 74) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0078125 k( 75) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 77) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0078125 k( 78) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0078125 k( 80) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 81) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0078125 k( 82) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0078125 k( 83) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0078125 k( 84) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0078125 k( 85) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0078125 k( 86) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0078125 k( 87) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0078125 k( 88) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 89) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0078125 k( 90) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0078125 k( 91) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0078125 k( 92) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 93) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125 k( 94) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0078125 k( 95) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0078125 k( 96) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 97) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 98) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0078125 k( 99) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0078125 k( 100) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 101) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 102) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0078125 k( 103) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 105) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0078125 k( 106) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0078125 k( 107) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0078125 k( 110) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0078125 k( 111) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0078125 k( 112) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 113) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0078125 k( 114) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0078125 k( 115) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039062 k( 116) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 117) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 118) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0078125 k( 119) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 120) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125 k( 121) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0078125 k( 122) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0078125 k( 123) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 124) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125 k( 125) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0078125 k( 126) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0078125 k( 127) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 128) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125 k( 129) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0078125 k( 130) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 131) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 72269 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 29301 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 180, 48) NL pseudopotentials 0.17 Mb ( 90, 126) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1510) G-vector shells 0.01 Mb ( 1440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 180, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.18 Mb ( 126, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.96589, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 48.1 secs per-process dynamical memory: 50.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 88.3 secs total energy = -207.47951935 Ry Harris-Foulkes estimate = -207.80613735 Ry estimated scf accuracy < 0.79069532 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 2.9 total cpu time spent up to now is 118.0 secs total energy = -207.59296750 Ry Harris-Foulkes estimate = -207.60104455 Ry estimated scf accuracy < 0.04020021 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.6 total cpu time spent up to now is 152.2 secs total energy = -207.59166389 Ry Harris-Foulkes estimate = -207.59493761 Ry estimated scf accuracy < 0.01406847 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 2.2 total cpu time spent up to now is 177.4 secs total energy = -207.59283949 Ry Harris-Foulkes estimate = -207.59294055 Ry estimated scf accuracy < 0.00068968 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 5.3 total cpu time spent up to now is 215.3 secs total energy = -207.59294821 Ry Harris-Foulkes estimate = -207.59301963 Ry estimated scf accuracy < 0.00054433 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.8 total cpu time spent up to now is 238.3 secs total energy = -207.59299981 Ry Harris-Foulkes estimate = -207.59301306 Ry estimated scf accuracy < 0.00010130 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.7 total cpu time spent up to now is 266.2 secs total energy = -207.59301492 Ry Harris-Foulkes estimate = -207.59301407 Ry estimated scf accuracy < 0.00000674 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 295.5 secs total energy = -207.59301658 Ry Harris-Foulkes estimate = -207.59301606 Ry estimated scf accuracy < 0.00000328 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 328.4 secs total energy = -207.59301755 Ry Harris-Foulkes estimate = -207.59301747 Ry estimated scf accuracy < 0.00000099 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 1.7 total cpu time spent up to now is 351.0 secs total energy = -207.59301767 Ry Harris-Foulkes estimate = -207.59301760 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 380.7 secs total energy = -207.59301778 Ry Harris-Foulkes estimate = -207.59301773 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 1.1 total cpu time spent up to now is 402.3 secs total energy = -207.59301779 Ry Harris-Foulkes estimate = -207.59301778 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 430.2 secs total energy = -207.59301781 Ry Harris-Foulkes estimate = -207.59301780 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 458.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3677 PWs) bands (ev): -18.3196 -18.3196 -18.1560 -18.1560 -14.0453 -14.0453 -13.8723 -13.8723 -4.9201 -4.9201 -4.7384 -4.7384 -3.1492 -3.1492 -2.7995 -2.7995 -2.7412 -2.7412 -2.7050 -2.7050 -0.4091 -0.4091 -0.2440 -0.2440 1.7007 1.7007 1.9403 1.9403 2.2161 2.2161 2.5123 2.5123 2.5625 2.5625 3.4419 3.4419 9.1240 9.1240 9.2009 9.2009 9.8020 9.8020 10.4342 10.4342 11.6289 11.6289 12.4496 12.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1503 ( 3669 PWs) bands (ev): -18.2966 -18.2966 -18.1810 -18.1810 -14.0188 -14.0188 -13.8966 -13.8966 -4.8905 -4.8905 -4.7621 -4.7621 -3.1048 -3.1048 -2.8450 -2.8450 -2.7563 -2.7563 -2.7108 -2.7108 -0.3731 -0.3731 -0.2548 -0.2548 1.7561 1.7561 1.9413 1.9413 1.9845 1.9845 2.3884 2.3884 2.8918 2.8918 3.4184 3.4184 9.2624 9.2624 9.3167 9.3167 9.7560 9.7560 10.1185 10.1185 11.6592 11.6592 12.0537 12.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3006 ( 3666 PWs) bands (ev): -18.2398 -18.2398 -18.2398 -18.2398 -13.9566 -13.9566 -13.9566 -13.9566 -4.8233 -4.8233 -4.8233 -4.8233 -2.9839 -2.9839 -2.9839 -2.9839 -2.7356 -2.7356 -2.7356 -2.7356 -0.3011 -0.3011 -0.3011 -0.3011 1.8100 1.8100 1.8100 1.8100 2.1296 2.1296 2.1296 2.1296 3.2538 3.2538 3.2538 3.2538 9.5343 9.5343 9.5343 9.5343 9.6747 9.6747 9.6747 9.6747 11.6153 11.6153 11.6153 11.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1403-0.0195 ( 3670 PWs) bands (ev): -18.3016 -18.3016 -18.1505 -18.1505 -14.0394 -14.0394 -13.8893 -13.8893 -4.9692 -4.9692 -4.7608 -4.7608 -3.2490 -3.2490 -2.8474 -2.8474 -2.8141 -2.8141 -2.7527 -2.7527 -0.3278 -0.3278 -0.2080 -0.2080 1.7524 1.7524 1.8605 1.8605 2.1303 2.1303 2.5104 2.5104 2.8421 2.8421 3.4629 3.4629 9.0843 9.0843 9.4217 9.4217 9.8625 9.8625 10.3606 10.3606 11.6944 11.6944 12.5360 12.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1403 0.1309 ( 3674 PWs) bands (ev): -18.2837 -18.2837 -18.1699 -18.1699 -14.0161 -14.0161 -13.9110 -13.9110 -4.9549 -4.9549 -4.7702 -4.7702 -3.2149 -3.2149 -2.8860 -2.8860 -2.8291 -2.8291 -2.7540 -2.7540 -0.3262 -0.3262 -0.1999 -0.1999 1.7853 1.7853 2.0200 2.0200 2.1302 2.1302 2.2514 2.2514 2.9296 2.9296 3.4338 3.4338 9.1548 9.1548 9.3798 9.3798 9.7398 9.7398 10.5651 10.5651 11.4660 11.4660 12.4903 12.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1403-0.3201 ( 3677 PWs) bands (ev): -18.2326 -18.2326 -18.2227 -18.2227 -13.9651 -13.9651 -13.9600 -13.9600 -4.8896 -4.8896 -4.8297 -4.8297 -3.0934 -3.0934 -3.0136 -3.0136 -2.8396 -2.8396 -2.7563 -2.7563 -0.3083 -0.3083 -0.2373 -0.2373 1.8341 1.8341 1.9658 1.9658 2.0755 2.0755 2.3119 2.3119 3.1294 3.1294 3.2830 3.2830 9.2042 9.2042 9.4501 9.4501 9.6645 9.6645 10.2381 10.2381 11.7614 11.7614 12.0767 12.0767 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1403-0.1698 ( 3679 PWs) bands (ev): -18.2768 -18.2768 -18.1771 -18.1771 -14.0171 -14.0171 -13.9096 -13.9096 -4.9189 -4.9189 -4.8053 -4.8053 -3.1790 -3.1790 -2.9144 -2.9144 -2.8172 -2.8172 -2.7715 -2.7715 -0.3064 -0.3064 -0.2491 -0.2491 1.7508 1.7508 1.9182 1.9182 2.0466 2.0466 2.5280 2.5280 2.9993 2.9993 3.3655 3.3655 9.0866 9.0866 9.6506 9.6506 9.7908 9.7908 9.9509 9.9509 11.8407 11.8407 12.4692 12.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2806-0.0389 ( 3673 PWs) bands (ev): -18.2561 -18.2561 -18.1384 -18.1384 -14.0271 -14.0271 -13.9291 -13.9291 -5.0728 -5.0728 -4.8369 -4.8369 -3.4510 -3.4510 -3.0216 -3.0216 -2.9276 -2.9276 -2.8315 -2.8315 -0.2677 -0.2677 -0.1522 -0.1522 1.8990 1.8990 2.0093 2.0093 2.1475 2.1475 2.4262 2.4262 3.1706 3.1706 3.4120 3.4120 8.8903 8.8903 10.0218 10.0218 10.0725 10.0725 10.4288 10.4288 11.5244 11.5244 12.5978 12.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3883 0.3883 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2806 0.1114 ( 3673 PWs) bands (ev): -18.2442 -18.2442 -18.1511 -18.1511 -14.0052 -14.0052 -13.9502 -13.9502 -5.0952 -5.0952 -4.8118 -4.8118 -3.4718 -3.4718 -3.0719 -3.0719 -2.9362 -2.9362 -2.7387 -2.7387 -0.2944 -0.2944 -0.0880 -0.0880 1.8775 1.8775 2.0212 2.0212 2.1327 2.1327 2.2401 2.2401 3.2810 3.2810 3.4495 3.4495 8.9306 8.9306 9.6819 9.6819 9.9727 9.9727 10.8472 10.8472 11.5455 11.5455 12.8787 12.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.9590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2806-0.3395 ( 3669 PWs) bands (ev): -18.2051 -18.2051 -18.1912 -18.1912 -13.9911 -13.9911 -13.9633 -13.9633 -5.0351 -5.0351 -4.8650 -4.8650 -3.3590 -3.3590 -3.1071 -3.1071 -3.0323 -3.0323 -2.7680 -2.7680 -0.2863 -0.2863 -0.0587 -0.0587 1.7969 1.7969 2.0107 2.0107 2.1271 2.1271 2.4995 2.4995 3.2205 3.2205 3.3513 3.3513 8.7214 8.7214 9.5379 9.5379 10.0707 10.0707 10.8539 10.8539 12.2348 12.2348 12.8360 12.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2806-0.1892 ( 3679 PWs) bands (ev): -18.2345 -18.2345 -18.1611 -18.1611 -14.0205 -14.0205 -13.9347 -13.9347 -4.9843 -4.9843 -4.9185 -4.9185 -3.3135 -3.3135 -3.1157 -3.1157 -3.0026 -3.0026 -2.8472 -2.8472 -0.2584 -0.2584 -0.1253 -0.1253 1.7615 1.7615 2.1049 2.1049 2.1975 2.1975 2.6137 2.6137 3.0819 3.0819 3.3100 3.3100 8.6927 8.6927 9.7495 9.7495 10.2329 10.2329 10.4892 10.4892 12.2153 12.2153 12.5558 12.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4209-0.0584 ( 3677 PWs) bands (ev): -18.2058 -18.2058 -18.1300 -18.1300 -14.0179 -14.0179 -13.9671 -13.9671 -5.1332 -5.1332 -4.9613 -4.9613 -3.5484 -3.5484 -3.2215 -3.2215 -3.0676 -3.0676 -2.9484 -2.9484 -0.1904 -0.1904 -0.0228 -0.0228 1.9628 1.9628 2.0686 2.0686 2.2744 2.2744 2.3365 2.3365 3.3265 3.3265 3.4804 3.4804 8.6960 8.6960 10.2454 10.2454 10.6259 10.6259 10.7718 10.7718 11.3945 11.3945 12.7175 12.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4209 0.0920 ( 3659 PWs) bands (ev): -18.1986 -18.1986 -18.1374 -18.1374 -14.0070 -14.0070 -13.9776 -13.9776 -5.2202 -5.2202 -4.8787 -4.8787 -3.6705 -3.6705 -3.1941 -3.1941 -3.0494 -3.0494 -2.7595 -2.7595 -0.3412 -0.3412 -0.0283 -0.0283 1.9331 1.9331 2.0025 2.0025 2.2742 2.2742 2.4546 2.4546 3.2197 3.2197 3.6124 3.6124 8.5786 8.5786 10.0826 10.0826 10.5706 10.5706 11.0549 11.0549 11.7068 11.7068 12.6326 12.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4209-0.3590 ( 3664 PWs) bands (ev): -18.1738 -18.1738 -18.1625 -18.1625 -14.0232 -14.0232 -13.9613 -13.9613 -5.2046 -5.2046 -4.8896 -4.8896 -3.6491 -3.6491 -3.1991 -3.1991 -3.0965 -3.0965 -2.7410 -2.7410 -0.3415 -0.3415 0.0225 0.0225 1.7451 1.7451 2.0764 2.0764 2.2035 2.2035 2.6658 2.6658 3.1162 3.1162 3.6511 3.6511 8.3290 8.3290 9.9812 9.9812 10.6491 10.6491 11.2301 11.2301 12.2727 12.2727 12.7952 12.7952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9262 0.9262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4209-0.2087 ( 3672 PWs) bands (ev): -18.1911 -18.1911 -18.1450 -18.1450 -14.0296 -14.0296 -13.9552 -13.9552 -5.0992 -5.0992 -4.9905 -4.9905 -3.4760 -3.4760 -3.3118 -3.3118 -3.1270 -3.1270 -2.8803 -2.8803 -0.2294 -0.2294 0.0672 0.0672 1.7943 1.7943 2.0936 2.0936 2.1512 2.1512 2.6254 2.6254 3.1769 3.1769 3.5663 3.5663 8.4155 8.4155 10.0894 10.0894 10.7194 10.7194 11.0299 11.0299 11.8621 11.8621 12.7352 12.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5612 0.0778 ( 3676 PWs) bands (ev): -18.1812 -18.1812 -18.1299 -18.1299 -14.0153 -14.0153 -13.9821 -13.9821 -5.0977 -5.0977 -5.0733 -5.0733 -3.4831 -3.4831 -3.4266 -3.4266 -3.1179 -3.1179 -2.9929 -2.9929 -0.1469 -0.1469 0.0984 0.0984 1.9626 1.9626 2.1382 2.1382 2.1436 2.1436 2.2894 2.2894 3.4008 3.4008 3.6020 3.6020 8.6226 8.6226 10.2778 10.2778 10.8298 10.8298 11.0266 11.0266 11.4469 11.4469 12.8258 12.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5612 0.2281 ( 3666 PWs) bands (ev): -18.1739 -18.1739 -18.1372 -18.1372 -14.0288 -14.0288 -13.9685 -13.9685 -5.2242 -5.2242 -4.9513 -4.9513 -3.6744 -3.6744 -3.2517 -3.2517 -3.1519 -3.1519 -2.8420 -2.8420 -0.2735 -0.2735 0.0477 0.0477 1.8548 1.8548 2.0479 2.0479 2.2610 2.2610 2.5666 2.5666 3.1961 3.1961 3.6908 3.6908 8.3748 8.3748 10.3588 10.3588 10.8751 10.8751 11.2119 11.2119 11.6784 11.6784 12.6609 12.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5612-0.2228 ( 3644 PWs) bands (ev): -18.1596 -18.1596 -18.1516 -18.1516 -14.0379 -14.0379 -13.9593 -13.9593 -5.2824 -5.2824 -4.8971 -4.8971 -3.7582 -3.7582 -3.2394 -3.2394 -3.1043 -3.1043 -2.7092 -2.7092 -0.4095 -0.4095 0.0047 0.0047 1.7230 1.7230 2.1160 2.1160 2.3910 2.3910 2.7469 2.7469 2.9842 2.9842 3.7299 3.7299 8.1859 8.1859 10.3250 10.3250 10.9682 10.9682 11.3468 11.3468 11.9016 11.9016 12.9600 12.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0637-0.0195 ( 3670 PWs) bands (ev): -18.3016 -18.3016 -18.1505 -18.1505 -14.0394 -14.0394 -13.8893 -13.8893 -4.9692 -4.9692 -4.7608 -4.7608 -3.2490 -3.2490 -2.8474 -2.8474 -2.8141 -2.8141 -2.7527 -2.7527 -0.3278 -0.3278 -0.2080 -0.2080 1.7524 1.7524 1.8605 1.8605 2.1303 2.1303 2.5104 2.5104 2.8421 2.8421 3.4629 3.4629 9.0843 9.0843 9.4217 9.4217 9.8625 9.8625 10.3606 10.3606 11.6944 11.6944 12.5359 12.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0637 0.1309 ( 3674 PWs) bands (ev): -18.2837 -18.2837 -18.1699 -18.1699 -14.0161 -14.0161 -13.9110 -13.9110 -4.9549 -4.9549 -4.7702 -4.7702 -3.2149 -3.2149 -2.8860 -2.8860 -2.8291 -2.8291 -2.7540 -2.7540 -0.3262 -0.3262 -0.1999 -0.1999 1.7853 1.7853 2.0200 2.0200 2.1302 2.1302 2.2514 2.2514 2.9296 2.9296 3.4338 3.4338 9.1548 9.1548 9.3798 9.3798 9.7398 9.7398 10.5651 10.5651 11.4660 11.4660 12.4902 12.4902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0637-0.3201 ( 3677 PWs) bands (ev): -18.2326 -18.2326 -18.2227 -18.2227 -13.9651 -13.9651 -13.9600 -13.9600 -4.8896 -4.8896 -4.8297 -4.8297 -3.0934 -3.0934 -3.0136 -3.0136 -2.8396 -2.8396 -2.7563 -2.7563 -0.3083 -0.3083 -0.2373 -0.2373 1.8341 1.8341 1.9658 1.9658 2.0755 2.0755 2.3119 2.3119 3.1294 3.1294 3.2830 3.2830 9.2042 9.2042 9.4501 9.4501 9.6645 9.6645 10.2381 10.2381 11.7614 11.7614 12.0767 12.0767 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0637-0.1698 ( 3679 PWs) bands (ev): -18.2768 -18.2768 -18.1771 -18.1771 -14.0171 -14.0171 -13.9096 -13.9096 -4.9189 -4.9189 -4.8053 -4.8053 -3.1790 -3.1790 -2.9144 -2.9144 -2.8172 -2.8172 -2.7715 -2.7715 -0.3064 -0.3064 -0.2491 -0.2491 1.7508 1.7508 1.9182 1.9182 2.0466 2.0466 2.5280 2.5280 2.9993 2.9993 3.3655 3.3655 9.0866 9.0866 9.6506 9.6506 9.7908 9.7908 9.9509 9.9509 11.8407 11.8407 12.4692 12.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0766-0.0389 ( 3670 PWs) bands (ev): -18.2973 -18.2973 -18.1486 -18.1486 -14.0369 -14.0369 -13.8960 -13.8960 -4.9743 -4.9743 -4.7584 -4.7584 -3.2302 -3.2302 -2.8917 -2.8917 -2.8027 -2.8027 -2.7655 -2.7655 -0.3213 -0.3213 -0.2341 -0.2341 1.8510 1.8510 1.9533 1.9533 1.9721 1.9721 2.4119 2.4119 2.9153 2.9153 3.4602 3.4602 9.2659 9.2659 9.3312 9.3312 9.7490 9.7490 9.9497 9.9497 12.0811 12.0811 12.5731 12.5731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0766 0.1114 ( 3674 PWs) bands (ev): -18.2832 -18.2832 -18.1638 -18.1638 -14.0172 -14.0172 -13.9143 -13.9143 -4.9672 -4.9672 -4.7642 -4.7642 -3.2176 -3.2176 -2.8862 -2.8862 -2.8205 -2.8205 -2.7709 -2.7709 -0.3766 -0.3766 -0.2153 -0.2153 1.9179 1.9179 2.0163 2.0163 2.2000 2.2000 2.2627 2.2627 2.7387 2.7387 3.4420 3.4420 8.9095 8.9095 9.4709 9.4709 9.9682 9.9682 10.3917 10.3917 11.5974 11.5974 12.3223 12.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9703 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0766-0.3395 ( 3681 PWs) bands (ev): -18.2345 -18.2345 -18.2144 -18.2144 -13.9670 -13.9670 -13.9623 -13.9623 -4.9033 -4.9033 -4.8235 -4.8235 -3.1198 -3.1198 -2.9854 -2.9854 -2.8215 -2.8215 -2.7793 -2.7793 -0.3691 -0.3691 -0.2216 -0.2216 1.8119 1.8119 1.8882 1.8882 2.0620 2.0620 2.4646 2.4646 3.0318 3.0318 3.3760 3.3760 8.8329 8.8329 9.6457 9.6457 9.7356 9.7356 10.4268 10.4268 11.5531 11.5531 12.1943 12.1943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0766-0.1892 ( 3677 PWs) bands (ev): -18.2694 -18.2694 -18.1784 -18.1784 -14.0135 -14.0135 -13.9173 -13.9173 -4.9181 -4.9181 -4.8100 -4.8100 -3.1533 -3.1533 -2.9456 -2.9456 -2.8366 -2.8366 -2.7655 -2.7655 -0.3024 -0.3024 -0.2515 -0.2515 1.7609 1.7609 1.8528 1.8528 1.9004 1.9004 2.5633 2.5633 3.1961 3.1961 3.3471 3.3471 9.1285 9.1285 9.4286 9.4286 9.6372 9.6372 10.0173 10.0173 12.1434 12.1434 12.3380 12.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4693 0.4693 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2169-0.0584 ( 3664 PWs) bands (ev): -18.2626 -18.2626 -18.1380 -18.1380 -14.0260 -14.0260 -13.9293 -13.9293 -5.0544 -5.0544 -4.8070 -4.8070 -3.3894 -3.3894 -3.0206 -3.0206 -2.8995 -2.8995 -2.7952 -2.7952 -0.2862 -0.2862 -0.2169 -0.2169 1.9663 1.9663 2.0238 2.0238 2.1070 2.1070 2.3023 2.3023 3.0982 3.0982 3.4387 3.4387 9.1749 9.1749 9.3898 9.3898 9.7214 9.7214 10.3065 10.3065 11.9831 11.9831 12.8179 12.8179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2169 0.0920 ( 3673 PWs) bands (ev): -18.2533 -18.2533 -18.1481 -18.1481 -14.0102 -14.0102 -13.9443 -13.9443 -5.0643 -5.0643 -4.7980 -4.7980 -3.4037 -3.4037 -3.0200 -3.0200 -2.9126 -2.9126 -2.7679 -2.7679 -0.3095 -0.3095 -0.1546 -0.1546 1.8244 1.8244 1.9735 1.9735 2.1883 2.1883 2.4032 2.4032 3.0171 3.0171 3.4782 3.4782 8.9538 8.9538 9.4991 9.4991 10.1091 10.1091 10.2959 10.2959 11.6742 11.6742 12.8248 12.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2169-0.3590 ( 3662 PWs) bands (ev): -18.2134 -18.2134 -18.1893 -18.1893 -13.9827 -13.9827 -13.9703 -13.9703 -4.9969 -4.9969 -4.8605 -4.8605 -3.2880 -3.2880 -3.0569 -3.0569 -2.9568 -2.9568 -2.8350 -2.8350 -0.3160 -0.3160 -0.1345 -0.1345 1.7544 1.7544 1.8882 1.8882 2.2062 2.2062 2.5939 2.5939 3.0856 3.0856 3.4086 3.4086 8.7162 8.7162 9.2774 9.2774 10.2460 10.2460 10.6582 10.6582 11.9536 11.9536 12.7714 12.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2169-0.2087 ( 3670 PWs) bands (ev): -18.2365 -18.2365 -18.1655 -18.1655 -14.0129 -14.0129 -13.9411 -13.9411 -4.9755 -4.9755 -4.8811 -4.8811 -3.2604 -3.2604 -3.0700 -3.0700 -2.9403 -2.9403 -2.8667 -2.8667 -0.3051 -0.3051 -0.1823 -0.1823 1.8419 1.8419 1.9078 1.9078 2.1584 2.1584 2.5438 2.5438 3.2418 3.2418 3.2928 3.2928 8.8558 8.8558 9.1294 9.1294 10.1882 10.1882 10.4322 10.4322 12.3200 12.3200 12.7966 12.7966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3572-0.0778 ( 3665 PWs) bands (ev): -18.2148 -18.2148 -18.1273 -18.1273 -14.0167 -14.0167 -13.9672 -13.9672 -5.1308 -5.1308 -4.9153 -4.9153 -3.5447 -3.5447 -3.1591 -3.1591 -3.0365 -3.0365 -2.9062 -2.9062 -0.2586 -0.2586 -0.1294 -0.1294 2.0445 2.0445 2.1569 2.1569 2.2315 2.2315 2.3619 2.3619 3.2005 3.2005 3.4004 3.4004 8.9682 8.9682 9.4546 9.4546 10.3232 10.3232 10.7422 10.7422 11.6708 11.6708 12.9077 12.9077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3572 0.0725 ( 3654 PWs) bands (ev): -18.2091 -18.2091 -18.1333 -18.1333 -14.0039 -14.0039 -13.9794 -13.9794 -5.1858 -5.1858 -4.8652 -4.8652 -3.6328 -3.6328 -3.1385 -3.1385 -3.0370 -3.0370 -2.7711 -2.7711 -0.2705 -0.2705 -0.1457 -0.1457 1.8016 1.8016 2.0483 2.0483 2.2078 2.2078 2.5924 2.5924 3.2586 3.2586 3.4660 3.4660 8.9719 8.9719 9.6248 9.6248 10.1339 10.1339 10.7022 10.7022 11.7339 11.7339 12.9063 12.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3572-0.3785 ( 3666 PWs) bands (ev): -18.1813 -18.1813 -18.1616 -18.1616 -14.0114 -14.0114 -13.9717 -13.9717 -5.1440 -5.1440 -4.9010 -4.9010 -3.5587 -3.5587 -3.1503 -3.1503 -3.0822 -3.0822 -2.8374 -2.8374 -0.2671 -0.2671 -0.0337 -0.0337 1.7531 1.7531 1.9428 1.9428 2.1281 2.1281 2.6790 2.6790 3.3197 3.3197 3.5067 3.5067 8.7450 8.7450 9.1584 9.1584 10.7366 10.7366 10.8557 10.8557 12.3878 12.3878 12.9960 12.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3572-0.2281 ( 3673 PWs) bands (ev): -18.1953 -18.1953 -18.1473 -18.1473 -14.0211 -14.0211 -13.9626 -13.9626 -5.0436 -5.0436 -4.9965 -4.9965 -3.3756 -3.3756 -3.2959 -3.2959 -3.0738 -3.0738 -2.9471 -2.9471 -0.2653 -0.2653 -0.0120 -0.0120 1.9424 1.9424 2.0035 2.0035 2.1949 2.1949 2.4948 2.4948 3.2663 3.2663 3.4497 3.4497 8.7443 8.7443 9.0918 9.0918 10.8064 10.8064 10.8833 10.8833 12.4049 12.4049 12.8295 12.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6248 0.0584 ( 3673 PWs) bands (ev): -18.1792 -18.1792 -18.1253 -18.1253 -14.0152 -14.0152 -13.9864 -13.9864 -5.1269 -5.1269 -5.0478 -5.0478 -3.5461 -3.5461 -3.3914 -3.3914 -3.1013 -3.1013 -2.9844 -2.9844 -0.2178 -0.2178 0.0641 0.0641 1.9747 1.9747 2.1325 2.1325 2.1809 2.1809 2.4457 2.4457 3.2855 3.2855 3.5807 3.5807 8.8477 8.8477 9.9049 9.9049 10.5675 10.5675 10.9957 10.9957 11.6404 11.6404 12.9050 12.9050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6248 0.2087 ( 3662 PWs) bands (ev): -18.1747 -18.1747 -18.1299 -18.1299 -14.0234 -14.0234 -13.9780 -13.9780 -5.2273 -5.2273 -4.9540 -4.9540 -3.6960 -3.6960 -3.2565 -3.2565 -3.1324 -3.1324 -2.8535 -2.8535 -0.1983 -0.1983 -0.0601 -0.0601 1.7557 1.7557 2.0238 2.0238 2.2974 2.2974 2.7008 2.7008 3.3042 3.3042 3.5558 3.5558 8.7338 8.7338 10.1853 10.1853 10.4390 10.4390 10.8819 10.8819 11.7756 11.7756 12.7644 12.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6248-0.2423 ( 3654 PWs) bands (ev): -18.1579 -18.1579 -18.1467 -18.1467 -14.0319 -14.0319 -13.9697 -13.9697 -5.2508 -5.2508 -4.9307 -4.9307 -3.7169 -3.7169 -3.2254 -3.2254 -3.1437 -3.1437 -2.8110 -2.8110 -0.3128 -0.3128 -0.0129 -0.0129 1.7885 1.7885 2.0025 2.0025 2.3167 2.3167 2.6907 2.6907 3.2000 3.2000 3.6699 3.6699 8.4896 8.4896 9.8516 9.8516 10.8585 10.8585 11.0192 11.0192 12.3248 12.3248 12.9562 12.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6248-0.0920 ( 3677 PWs) bands (ev): -18.1683 -18.1683 -18.1363 -18.1363 -14.0266 -14.0266 -13.9753 -13.9753 -5.1789 -5.1789 -4.9963 -4.9963 -3.6104 -3.6104 -3.2819 -3.2819 -3.1652 -3.1652 -2.9270 -2.9270 -0.2904 -0.2904 0.0704 0.0704 2.0473 2.0473 2.0848 2.0848 2.2062 2.2062 2.4138 2.4138 3.1985 3.1985 3.6819 3.6819 8.5730 8.5730 9.7153 9.7153 10.8256 10.8256 11.2262 11.2262 12.1460 12.1460 12.9053 12.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846 0.0389 ( 3672 PWs) bands (ev): -18.1841 -18.1841 -18.1270 -18.1270 -14.0161 -14.0161 -13.9808 -13.9808 -5.1512 -5.1512 -5.0191 -5.0191 -3.6116 -3.6116 -3.3190 -3.3190 -3.1051 -3.1051 -2.9528 -2.9528 -0.2376 -0.2376 0.0762 0.0762 1.8912 1.8912 2.0859 2.0859 2.2320 2.2320 2.5225 2.5225 3.2781 3.2781 3.6174 3.6174 8.8678 8.8678 10.1866 10.1866 10.5630 10.5630 11.1721 11.1721 11.5056 11.5056 12.6393 12.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846 0.1892 ( 3666 PWs) bands (ev): -18.1750 -18.1750 -18.1362 -18.1362 -14.0281 -14.0281 -13.9689 -13.9689 -5.1420 -5.1420 -5.0261 -5.0261 -3.5610 -3.5610 -3.3766 -3.3766 -3.1358 -3.1358 -2.9332 -2.9332 -0.1097 -0.1097 0.0574 0.0574 1.7491 1.7491 2.0025 2.0025 2.1319 2.1319 2.6871 2.6871 3.3979 3.3979 3.5691 3.5691 8.6525 8.6525 10.2634 10.2634 10.7979 10.7979 10.8775 10.8775 11.7783 11.7783 12.7756 12.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.2617 ( 3662 PWs) bands (ev): -18.1585 -18.1585 -18.1528 -18.1528 -14.0263 -14.0263 -13.9707 -13.9707 -5.2233 -5.2233 -4.9481 -4.9481 -3.6738 -3.6738 -3.2381 -3.2381 -3.1696 -3.1696 -2.8462 -2.8462 -0.2538 -0.2538 0.0226 0.0226 1.8609 1.8609 2.0489 2.0489 2.2462 2.2462 2.5804 2.5804 3.2051 3.2051 3.6807 3.6807 8.4801 8.4801 10.1897 10.1897 10.6103 10.6103 11.1521 11.1521 12.2930 12.2930 13.0191 13.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.1114 ( 3663 PWs) bands (ev): -18.1768 -18.1768 -18.1344 -18.1344 -14.0129 -14.0129 -13.9841 -13.9841 -5.2279 -5.2279 -4.9457 -4.9457 -3.6955 -3.6955 -3.2195 -3.2195 -3.1485 -3.1485 -2.8435 -2.8435 -0.3632 -0.3632 0.0264 0.0264 2.0868 2.0868 2.1608 2.1608 2.2715 2.2715 2.3928 2.3928 3.1028 3.1028 3.6909 3.6909 8.6477 8.6477 10.1632 10.1632 10.4986 10.4986 11.3362 11.3362 12.0014 12.0014 12.6397 12.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3443 0.0195 ( 3679 PWs) bands (ev): -18.2256 -18.2256 -18.1321 -18.1321 -14.0211 -14.0211 -13.9518 -13.9518 -5.1369 -5.1369 -4.8981 -4.8981 -3.5936 -3.5936 -3.1240 -3.1240 -3.0302 -3.0302 -2.8331 -2.8331 -0.3106 -0.3106 -0.0136 -0.0136 1.8191 1.8191 2.0209 2.0209 2.2376 2.2376 2.5597 2.5597 3.2626 3.2626 3.4941 3.4941 8.9891 8.9891 9.8498 9.8498 10.4791 10.4791 11.1212 11.1212 11.5714 11.5714 12.2218 12.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3443 0.1698 ( 3667 PWs) bands (ev): -18.2106 -18.2106 -18.1477 -18.1477 -14.0190 -14.0190 -13.9536 -13.9536 -5.0593 -5.0593 -4.9677 -4.9677 -3.4594 -3.4594 -3.2110 -3.2110 -3.0661 -3.0661 -2.9275 -2.9275 -0.1420 -0.1420 -0.0242 -0.0242 1.7884 1.7884 2.0009 2.0009 2.1993 2.1993 2.5944 2.5944 3.3329 3.3329 3.3762 3.3762 8.7898 8.7898 9.7476 9.7476 10.6928 10.6928 10.8319 10.8319 12.1531 12.1531 12.4033 12.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3443-0.2812 ( 3677 PWs) bands (ev): -18.1817 -18.1817 -18.1770 -18.1770 -13.9990 -13.9990 -13.9734 -13.9734 -5.0799 -5.0799 -4.9435 -4.9435 -3.4418 -3.4418 -3.2147 -3.2147 -3.1154 -3.1154 -2.8936 -2.8936 -0.1695 -0.1695 0.0052 0.0052 1.9317 1.9317 2.0875 2.0875 2.1377 2.1377 2.3817 2.3817 3.2378 3.2378 3.4860 3.4860 8.7351 8.7351 9.5540 9.5540 10.5561 10.5561 10.9826 10.9826 12.6618 12.6618 12.8255 12.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3443-0.1309 ( 3678 PWs) bands (ev): -18.2138 -18.2138 -18.1444 -18.1444 -14.0035 -14.0035 -13.9692 -13.9692 -5.1457 -5.1457 -4.8857 -4.8857 -3.5840 -3.5840 -3.1323 -3.1323 -3.0569 -3.0569 -2.8091 -2.8091 -0.3193 -0.3193 -0.0042 -0.0042 1.9973 1.9973 2.0942 2.0942 2.1730 2.1730 2.3336 2.3336 3.2132 3.2132 3.5538 3.5538 8.9272 8.9272 9.6145 9.6145 10.4251 10.4251 11.1957 11.1957 11.9110 11.9110 12.6026 12.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2040-0.0000 ( 3673 PWs) bands (ev): -18.2731 -18.2731 -18.1429 -18.1429 -14.0316 -14.0316 -13.9132 -13.9132 -5.0464 -5.0464 -4.8055 -4.8055 -3.4180 -3.4180 -2.9738 -2.9738 -2.9090 -2.9090 -2.7542 -2.7542 -0.2839 -0.2839 -0.1107 -0.1107 1.7676 1.7676 1.8913 1.8913 2.0335 2.0335 2.5685 2.5685 3.2029 3.2029 3.4295 3.4295 9.0558 9.0558 9.6634 9.6634 9.9620 9.9620 10.8658 10.8658 11.6295 11.6295 12.2871 12.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2040 0.1503 ( 3671 PWs) bands (ev): -18.2546 -18.2546 -18.1625 -18.1625 -14.0137 -14.0137 -13.9300 -13.9300 -5.0091 -5.0091 -4.8362 -4.8362 -3.3483 -3.3483 -2.9902 -2.9902 -2.9331 -2.9331 -2.8251 -2.8251 -0.2566 -0.2566 -0.1308 -0.1308 1.8626 1.8626 1.9826 1.9826 2.0928 2.0928 2.4399 2.4399 3.1765 3.1765 3.3404 3.3404 9.0496 9.0496 9.4970 9.4970 10.0244 10.0244 10.6548 10.6548 11.7909 11.7909 12.7454 12.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3436 0.3436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2040-0.3006 ( 3680 PWs) bands (ev): -18.2091 -18.2091 -18.2091 -18.2091 -13.9717 -13.9717 -13.9710 -13.9710 -4.9398 -4.9398 -4.8987 -4.8987 -3.1676 -3.1676 -3.1580 -3.1580 -2.9463 -2.9463 -2.8649 -2.8649 -0.1985 -0.1985 -0.1839 -0.1839 2.0428 2.0428 2.0831 2.0831 2.1721 2.1721 2.2165 2.2165 3.1792 3.1792 3.2035 3.2035 9.1777 9.1777 9.1820 9.1820 10.2870 10.2870 10.2931 10.2931 12.4056 12.4056 12.4129 12.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2040-0.1503 ( 3671 PWs) bands (ev): -18.2546 -18.2546 -18.1625 -18.1625 -14.0137 -14.0137 -13.9300 -13.9300 -5.0091 -5.0091 -4.8362 -4.8362 -3.3483 -3.3483 -2.9902 -2.9902 -2.9331 -2.9331 -2.8251 -2.8251 -0.2566 -0.2566 -0.1308 -0.1308 1.8626 1.8626 1.9826 1.9826 2.0928 2.0928 2.4399 2.4399 3.1765 3.1765 3.3404 3.3404 9.0496 9.0496 9.4970 9.4970 10.0244 10.0244 10.6548 10.6548 11.7909 11.7909 12.7452 12.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3436 0.3436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1274-0.0389 ( 3673 PWs) bands (ev): -18.2561 -18.2561 -18.1384 -18.1384 -14.0271 -14.0271 -13.9291 -13.9291 -5.0728 -5.0728 -4.8369 -4.8369 -3.4510 -3.4510 -3.0216 -3.0216 -2.9276 -2.9276 -2.8315 -2.8315 -0.2677 -0.2677 -0.1522 -0.1522 1.8990 1.8990 2.0093 2.0093 2.1475 2.1475 2.4262 2.4262 3.1706 3.1706 3.4120 3.4120 8.8903 8.8903 10.0218 10.0218 10.0725 10.0725 10.4288 10.4288 11.5244 11.5244 12.5978 12.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3883 0.3883 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1274 0.1114 ( 3673 PWs) bands (ev): -18.2442 -18.2442 -18.1511 -18.1511 -14.0052 -14.0052 -13.9502 -13.9502 -5.0952 -5.0952 -4.8118 -4.8118 -3.4718 -3.4718 -3.0719 -3.0719 -2.9362 -2.9362 -2.7387 -2.7387 -0.2944 -0.2944 -0.0880 -0.0880 1.8775 1.8775 2.0212 2.0212 2.1327 2.1327 2.2401 2.2401 3.2810 3.2810 3.4495 3.4495 8.9306 8.9306 9.6819 9.6819 9.9727 9.9727 10.8472 10.8472 11.5455 11.5455 12.8787 12.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.9590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1274-0.3395 ( 3669 PWs) bands (ev): -18.2051 -18.2051 -18.1912 -18.1912 -13.9911 -13.9911 -13.9633 -13.9633 -5.0351 -5.0351 -4.8650 -4.8650 -3.3590 -3.3590 -3.1071 -3.1071 -3.0323 -3.0323 -2.7680 -2.7680 -0.2863 -0.2863 -0.0587 -0.0587 1.7969 1.7969 2.0107 2.0107 2.1271 2.1271 2.4995 2.4995 3.2205 3.2205 3.3513 3.3513 8.7214 8.7214 9.5379 9.5379 10.0707 10.0707 10.8539 10.8539 12.2348 12.2348 12.8360 12.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1274-0.1892 ( 3679 PWs) bands (ev): -18.2345 -18.2345 -18.1611 -18.1611 -14.0205 -14.0205 -13.9347 -13.9347 -4.9843 -4.9843 -4.9185 -4.9185 -3.3135 -3.3135 -3.1157 -3.1157 -3.0026 -3.0026 -2.8472 -2.8472 -0.2584 -0.2584 -0.1253 -0.1253 1.7615 1.7615 2.1049 2.1049 2.1975 2.1975 2.6137 2.6137 3.0819 3.0819 3.3100 3.3100 8.6927 8.6927 9.7495 9.7495 10.2329 10.2329 10.4892 10.4892 12.2153 12.2153 12.5558 12.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0129-0.0584 ( 3664 PWs) bands (ev): -18.2626 -18.2626 -18.1380 -18.1380 -14.0260 -14.0260 -13.9293 -13.9293 -5.0544 -5.0544 -4.8070 -4.8070 -3.3894 -3.3894 -3.0206 -3.0206 -2.8995 -2.8995 -2.7952 -2.7952 -0.2863 -0.2863 -0.2169 -0.2169 1.9663 1.9663 2.0238 2.0238 2.1070 2.1070 2.3023 2.3023 3.0982 3.0982 3.4387 3.4387 9.1749 9.1749 9.3898 9.3898 9.7214 9.7214 10.3065 10.3065 11.9831 11.9831 12.8179 12.8179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0129 0.0920 ( 3673 PWs) bands (ev): -18.2533 -18.2533 -18.1481 -18.1481 -14.0102 -14.0102 -13.9443 -13.9443 -5.0643 -5.0643 -4.7980 -4.7980 -3.4037 -3.4037 -3.0200 -3.0200 -2.9126 -2.9126 -2.7679 -2.7679 -0.3095 -0.3095 -0.1546 -0.1546 1.8244 1.8244 1.9735 1.9735 2.1883 2.1883 2.4032 2.4032 3.0171 3.0171 3.4782 3.4782 8.9538 8.9538 9.4991 9.4991 10.1091 10.1091 10.2959 10.2959 11.6742 11.6742 12.8248 12.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0129-0.3590 ( 3662 PWs) bands (ev): -18.2134 -18.2134 -18.1893 -18.1893 -13.9827 -13.9827 -13.9703 -13.9703 -4.9969 -4.9969 -4.8605 -4.8605 -3.2880 -3.2880 -3.0569 -3.0569 -2.9568 -2.9568 -2.8350 -2.8350 -0.3160 -0.3160 -0.1345 -0.1345 1.7544 1.7544 1.8882 1.8882 2.2062 2.2062 2.5939 2.5939 3.0856 3.0856 3.4086 3.4086 8.7162 8.7162 9.2774 9.2774 10.2460 10.2460 10.6582 10.6582 11.9536 11.9536 12.7715 12.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0129-0.2087 ( 3670 PWs) bands (ev): -18.2365 -18.2365 -18.1655 -18.1655 -14.0129 -14.0129 -13.9411 -13.9411 -4.9755 -4.9755 -4.8811 -4.8811 -3.2604 -3.2604 -3.0700 -3.0700 -2.9403 -2.9403 -2.8667 -2.8667 -0.3051 -0.3051 -0.1823 -0.1823 1.8419 1.8419 1.9078 1.9078 2.1584 2.1584 2.5438 2.5438 3.2418 3.2418 3.2928 3.2928 8.8558 8.8558 9.1294 9.1294 10.1882 10.1882 10.4322 10.4322 12.3200 12.3200 12.7966 12.7966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1532-0.0778 ( 3659 PWs) bands (ev): -18.2423 -18.2423 -18.1304 -18.1304 -14.0164 -14.0164 -13.9546 -13.9546 -5.1048 -5.1048 -4.8139 -4.8139 -3.4171 -3.4171 -3.1786 -3.1786 -2.9451 -2.9451 -2.7526 -2.7526 -0.2781 -0.2781 -0.1847 -0.1847 1.8387 1.8387 1.9797 1.9797 2.1613 2.1613 2.3138 2.3138 3.3407 3.3407 3.4166 3.4166 8.6978 8.6978 9.5177 9.5177 9.8866 9.8866 10.3581 10.3581 12.5391 12.5391 12.8571 12.8571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1532 0.0725 ( 3668 PWs) bands (ev): -18.2364 -18.2364 -18.1368 -18.1368 -14.0093 -14.0093 -13.9609 -13.9609 -5.1006 -5.1006 -4.8218 -4.8218 -3.4235 -3.4235 -3.1172 -3.1172 -2.9623 -2.9623 -2.8070 -2.8070 -0.2489 -0.2489 -0.1792 -0.1792 1.7469 1.7469 1.9801 1.9801 2.1543 2.1543 2.5736 2.5736 3.0872 3.0872 3.4779 3.4779 8.8013 8.8013 9.4985 9.4985 9.9868 9.9868 10.3732 10.3732 12.2344 12.2344 12.6523 12.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8924 0.8924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1532-0.3785 ( 3674 PWs) bands (ev): -18.2015 -18.2015 -18.1727 -18.1727 -13.9880 -13.9880 -13.9813 -13.9813 -5.0162 -5.0162 -4.9024 -4.9024 -3.3026 -3.3026 -3.0857 -3.0857 -3.0124 -3.0124 -2.9324 -2.9324 -0.3440 -0.3440 -0.1631 -0.1631 1.7869 1.7869 2.0282 2.0282 2.3263 2.3263 2.6357 2.6357 2.9074 2.9074 3.4668 3.4668 8.3175 8.3175 9.9963 9.9963 10.1540 10.1540 10.3583 10.3583 12.1129 12.1129 12.8659 12.8660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8051 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1532-0.2281 ( 3669 PWs) bands (ev): -18.2163 -18.2163 -18.1575 -18.1575 -14.0045 -14.0045 -13.9655 -13.9655 -5.0278 -5.0278 -4.8871 -4.8871 -3.2870 -3.2870 -3.1463 -3.1463 -3.0675 -3.0675 -2.8155 -2.8155 -0.3665 -0.3665 -0.1749 -0.1749 1.9420 1.9420 2.0124 2.0124 2.1706 2.1706 2.4366 2.4366 3.1539 3.1539 3.4661 3.4661 8.2710 8.2710 9.9061 9.9061 9.9318 9.9318 10.5295 10.5295 12.4083 12.4083 12.8284 12.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2935-0.0973 ( 3653 PWs) bands (ev): -18.2061 -18.2061 -18.1202 -18.1202 -14.0079 -14.0079 -13.9867 -13.9867 -5.1741 -5.1741 -4.8788 -4.8788 -3.5638 -3.5638 -3.2256 -3.2256 -3.0717 -3.0717 -2.8019 -2.8019 -0.2990 -0.2990 -0.1410 -0.1410 1.8257 1.8257 2.0721 2.0721 2.2303 2.2303 2.5204 2.5204 3.3039 3.3039 3.4451 3.4451 8.4774 8.4774 9.5690 9.5690 10.2095 10.2095 10.8267 10.8267 12.2467 12.2467 13.0237 13.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2935 0.0530 ( 3657 PWs) bands (ev): -18.2023 -18.2023 -18.1242 -18.1242 -14.0045 -14.0045 -13.9895 -13.9895 -5.1799 -5.1799 -4.8775 -4.8775 -3.5949 -3.5949 -3.1757 -3.1757 -3.0785 -3.0785 -2.8091 -2.8091 -0.2349 -0.2349 -0.1850 -0.1850 1.7166 1.7166 2.0810 2.0810 2.1725 2.1725 2.7098 2.7098 3.2402 3.2402 3.4604 3.4604 9.0509 9.0509 9.1855 9.1855 9.9177 9.9177 10.8131 10.8131 12.2015 12.2015 12.9430 12.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2935-0.3979 ( 3652 PWs) bands (ev): -18.1758 -18.1758 -18.1513 -18.1513 -14.0031 -14.0031 -13.9906 -13.9906 -5.0953 -5.0953 -4.9560 -4.9560 -3.4607 -3.4607 -3.1932 -3.1932 -3.0708 -3.0708 -2.9968 -2.9968 -0.2908 -0.2908 -0.0904 -0.0904 1.8473 1.8473 1.9938 1.9938 2.2634 2.2634 2.6307 2.6307 3.1648 3.1648 3.5225 3.5225 8.4393 8.4393 9.6631 9.6631 10.1212 10.1212 10.7914 10.7914 12.4905 12.4905 13.1737 13.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2935-0.2476 ( 3657 PWs) bands (ev): -18.1852 -18.1852 -18.1417 -18.1417 -14.0070 -14.0070 -13.9874 -13.9874 -5.0843 -5.0843 -4.9628 -4.9628 -3.3839 -3.3839 -3.2414 -3.2414 -3.1760 -3.1760 -2.9246 -2.9246 -0.3129 -0.3129 -0.0915 -0.0915 1.9261 1.9261 2.1436 2.1436 2.2952 2.2952 2.3466 2.3466 3.1990 3.1990 3.5315 3.5315 8.2153 8.2153 9.5473 9.5473 10.6312 10.6312 10.8016 10.8016 12.4746 12.4746 13.1785 13.1785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6885 0.0389 ( 3655 PWs) bands (ev): -18.1730 -18.1730 -18.1156 -18.1156 -14.0159 -14.0159 -13.9964 -13.9964 -5.1880 -5.1880 -4.9959 -4.9959 -3.6076 -3.6076 -3.3239 -3.3239 -3.1775 -3.1775 -2.9389 -2.9389 -0.2192 -0.2192 -0.0220 -0.0220 1.7890 1.7890 2.0977 2.0977 2.2493 2.2493 2.6439 2.6439 3.3667 3.3667 3.4868 3.4868 8.7970 8.7970 9.4728 9.4728 10.7015 10.7015 10.8546 10.8546 12.1623 12.1623 12.8532 12.8532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6885 0.1892 ( 3644 PWs) bands (ev): -18.1695 -18.1695 -18.1192 -18.1192 -14.0203 -14.0203 -13.9916 -13.9916 -5.2223 -5.2223 -4.9676 -4.9676 -3.6973 -3.6973 -3.2850 -3.2850 -3.1375 -3.1375 -2.8618 -2.8618 -0.2328 -0.2328 -0.1594 -0.1594 1.7311 1.7311 2.2164 2.2164 2.3040 2.3040 2.7680 2.7680 3.2898 3.2898 3.4169 3.4169 9.3156 9.3156 9.4357 9.4357 9.9145 9.9145 10.8326 10.8326 12.2111 12.2111 12.8855 12.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6885-0.2617 ( 3651 PWs) bands (ev): -18.1515 -18.1515 -18.1374 -18.1374 -14.0203 -14.0203 -13.9919 -13.9919 -5.1819 -5.1819 -5.0042 -5.0042 -3.6243 -3.6243 -3.3176 -3.3176 -3.1085 -3.1085 -2.9690 -2.9690 -0.2354 -0.2354 -0.1120 -0.1120 1.9293 1.9293 2.1167 2.1167 2.2420 2.2420 2.5727 2.5727 3.3603 3.3603 3.5071 3.5071 9.0467 9.0467 9.3410 9.3410 10.1439 10.1439 10.8594 10.8594 12.7672 12.7672 13.1482 13.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6885-0.1114 ( 3658 PWs) bands (ev): -18.1599 -18.1599 -18.1289 -18.1289 -14.0158 -14.0158 -13.9968 -13.9968 -5.1143 -5.1143 -5.0660 -5.0660 -3.4815 -3.4815 -3.3800 -3.3800 -3.1836 -3.1836 -3.0388 -3.0388 -0.2149 -0.2149 0.0196 0.0196 1.9351 1.9351 2.1442 2.1442 2.2323 2.2323 2.3302 2.3302 3.4247 3.4247 3.5661 3.5661 8.7131 8.7131 9.2881 9.2881 10.8220 10.8220 10.9190 10.9190 12.7019 12.7019 13.1245 13.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5482 0.0195 ( 3663 PWs) bands (ev): -18.1632 -18.1632 -18.1191 -18.1191 -14.0188 -14.0188 -13.9943 -13.9943 -5.1523 -5.1523 -5.0803 -5.0803 -3.6114 -3.6114 -3.4239 -3.4239 -3.1205 -3.1205 -3.0178 -3.0178 -0.2237 -0.2237 0.0844 0.0844 1.7697 1.7697 2.1280 2.1280 2.2408 2.2408 2.6835 2.6835 3.2931 3.2931 3.6243 3.6243 9.4312 9.4312 9.5583 9.5583 10.2619 10.2619 11.1090 11.1090 12.0530 12.0530 12.6733 12.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5482 0.1698 ( 3664 PWs) bands (ev): -18.1577 -18.1577 -18.1246 -18.1246 -14.0234 -14.0234 -13.9898 -13.9898 -5.1693 -5.1693 -5.0653 -5.0653 -3.6196 -3.6196 -3.4395 -3.4395 -3.1245 -3.1245 -2.9694 -2.9694 -0.1827 -0.1827 -0.0040 -0.0040 1.7829 1.7829 2.1529 2.1529 2.2337 2.2337 2.6829 2.6829 3.3787 3.3787 3.5340 3.5340 9.3582 9.3582 9.8576 9.8576 10.1691 10.1691 10.6224 10.6224 12.2217 12.2217 12.9462 12.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5482-0.2812 ( 3653 PWs) bands (ev): -18.1435 -18.1435 -18.1389 -18.1389 -14.0197 -14.0197 -13.9938 -13.9938 -5.1879 -5.1879 -5.0477 -5.0477 -3.6241 -3.6241 -3.4055 -3.4055 -3.1352 -3.1352 -2.9736 -2.9736 -0.1827 -0.1827 -0.0634 -0.0634 2.0153 2.0153 2.1173 2.1173 2.2613 2.2613 2.4625 2.4625 3.3779 3.3779 3.5672 3.5672 9.1695 9.1695 9.9874 9.9874 10.1583 10.1583 10.4551 10.4551 12.8461 12.8461 13.1453 13.1453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8886 0.8886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5482-0.1309 ( 3665 PWs) bands (ev): -18.1559 -18.1559 -18.1264 -18.1264 -14.0126 -14.0126 -14.0008 -14.0008 -5.1755 -5.1755 -5.0581 -5.0581 -3.6247 -3.6247 -3.3638 -3.3638 -3.1563 -3.1563 -3.0144 -3.0144 -0.2385 -0.2385 0.0397 0.0397 1.9468 1.9468 2.1471 2.1471 2.3062 2.3062 2.4258 2.4258 3.3020 3.3020 3.6480 3.6480 9.2325 9.2325 9.6040 9.6040 10.2359 10.2359 11.0306 11.0306 12.6385 12.6385 12.8762 12.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4080-0.0000 ( 3691 PWs) bands (ev): -18.1868 -18.1868 -18.1244 -18.1244 -14.0169 -14.0169 -13.9796 -13.9796 -5.1766 -5.1766 -4.9933 -4.9933 -3.6813 -3.6813 -3.2685 -3.2685 -3.0826 -3.0826 -2.9237 -2.9237 -0.3184 -0.3184 0.0488 0.0488 1.7802 1.7802 2.1770 2.1770 2.3385 2.3385 2.6482 2.6482 3.1549 3.1549 3.6133 3.6133 9.3781 9.3781 9.7124 9.7124 10.3817 10.3817 11.3078 11.3078 11.9222 11.9222 12.1701 12.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4080 0.1503 ( 3667 PWs) bands (ev): -18.1777 -18.1777 -18.1336 -18.1336 -14.0115 -14.0115 -13.9851 -13.9851 -5.1511 -5.1511 -5.0153 -5.0153 -3.6131 -3.6131 -3.3038 -3.3038 -3.1269 -3.1269 -2.9524 -2.9524 -0.2173 -0.2173 0.0508 0.0508 1.8726 1.8726 2.1213 2.1213 2.2224 2.2224 2.5193 2.5193 3.2928 3.2928 3.6032 3.6032 9.2856 9.2856 9.5060 9.5060 10.4941 10.4941 11.1492 11.1492 12.3132 12.3132 12.6077 12.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4080-0.3006 ( 3668 PWs) bands (ev): -18.1557 -18.1557 -18.1557 -18.1557 -13.9989 -13.9989 -13.9979 -13.9979 -5.1058 -5.1058 -5.0573 -5.0573 -3.4752 -3.4752 -3.4230 -3.4230 -3.1379 -3.1379 -2.9992 -2.9992 -0.0377 -0.0377 -0.0237 -0.0237 2.0053 2.0053 2.0430 2.0430 2.2292 2.2292 2.2666 2.2666 3.4818 3.4818 3.5226 3.5226 9.2685 9.2685 9.2701 9.2701 10.8018 10.8018 10.8032 10.8032 12.8810 12.8810 12.9003 12.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4080-0.1503 ( 3667 PWs) bands (ev): -18.1777 -18.1777 -18.1336 -18.1336 -14.0115 -14.0115 -13.9851 -13.9851 -5.1511 -5.1511 -5.0153 -5.0153 -3.6131 -3.6131 -3.3038 -3.3038 -3.1269 -3.1269 -2.9524 -2.9524 -0.2173 -0.2173 0.0508 0.0508 1.8726 1.8726 2.1213 2.1213 2.2224 2.2224 2.5193 2.5193 3.2928 3.2928 3.6032 3.6032 9.2856 9.2856 9.5060 9.5060 10.4941 10.4941 11.1492 11.1492 12.3132 12.3132 12.6077 12.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2677-0.0195 ( 3679 PWs) bands (ev): -18.2256 -18.2256 -18.1321 -18.1321 -14.0211 -14.0211 -13.9518 -13.9518 -5.1369 -5.1369 -4.8981 -4.8981 -3.5936 -3.5936 -3.1240 -3.1240 -3.0302 -3.0302 -2.8331 -2.8331 -0.3106 -0.3106 -0.0136 -0.0136 1.8191 1.8191 2.0209 2.0209 2.2376 2.2376 2.5597 2.5597 3.2626 3.2626 3.4941 3.4941 8.9891 8.9891 9.8498 9.8498 10.4791 10.4791 11.1212 11.1212 11.5714 11.5714 12.2219 12.2219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2677 0.1309 ( 3678 PWs) bands (ev): -18.2138 -18.2138 -18.1444 -18.1444 -14.0035 -14.0035 -13.9692 -13.9692 -5.1457 -5.1457 -4.8857 -4.8857 -3.5840 -3.5840 -3.1323 -3.1323 -3.0569 -3.0569 -2.8091 -2.8091 -0.3193 -0.3193 -0.0042 -0.0042 1.9973 1.9973 2.0942 2.0942 2.1730 2.1730 2.3336 2.3336 3.2132 3.2132 3.5538 3.5538 8.9272 8.9272 9.6145 9.6145 10.4251 10.4251 11.1957 11.1957 11.9110 11.9110 12.6026 12.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2677-0.3201 ( 3677 PWs) bands (ev): -18.1817 -18.1817 -18.1770 -18.1770 -13.9990 -13.9990 -13.9734 -13.9734 -5.0799 -5.0799 -4.9435 -4.9435 -3.4418 -3.4418 -3.2147 -3.2147 -3.1154 -3.1154 -2.8936 -2.8936 -0.1695 -0.1695 0.0052 0.0052 1.9317 1.9317 2.0875 2.0875 2.1377 2.1377 2.3817 2.3817 3.2378 3.2378 3.4860 3.4860 8.7351 8.7351 9.5540 9.5540 10.5561 10.5561 10.9826 10.9826 12.6618 12.6618 12.8255 12.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2677-0.1698 ( 3667 PWs) bands (ev): -18.2106 -18.2106 -18.1477 -18.1477 -14.0190 -14.0190 -13.9536 -13.9536 -5.0593 -5.0593 -4.9677 -4.9677 -3.4594 -3.4594 -3.2110 -3.2110 -3.0661 -3.0661 -2.9275 -2.9275 -0.1420 -0.1420 -0.0242 -0.0242 1.7884 1.7884 2.0009 2.0009 2.1993 2.1993 2.5944 2.5944 3.3329 3.3329 3.3762 3.3762 8.7898 8.7898 9.7476 9.7476 10.6928 10.6928 10.8319 10.8319 12.1531 12.1531 12.4033 12.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1911-0.0584 ( 3677 PWs) bands (ev): -18.2058 -18.2058 -18.1300 -18.1300 -14.0179 -14.0179 -13.9671 -13.9671 -5.1332 -5.1332 -4.9613 -4.9613 -3.5484 -3.5484 -3.2215 -3.2215 -3.0676 -3.0676 -2.9484 -2.9484 -0.1904 -0.1904 -0.0228 -0.0228 1.9628 1.9628 2.0686 2.0686 2.2744 2.2744 2.3365 2.3365 3.3265 3.3265 3.4804 3.4804 8.6960 8.6960 10.2454 10.2454 10.6258 10.6258 10.7718 10.7718 11.3945 11.3945 12.7175 12.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1911 0.0920 ( 3659 PWs) bands (ev): -18.1986 -18.1986 -18.1374 -18.1374 -14.0070 -14.0070 -13.9776 -13.9776 -5.2202 -5.2202 -4.8787 -4.8787 -3.6705 -3.6705 -3.1941 -3.1941 -3.0494 -3.0494 -2.7595 -2.7595 -0.3412 -0.3412 -0.0283 -0.0283 1.9331 1.9331 2.0025 2.0025 2.2742 2.2742 2.4546 2.4546 3.2197 3.2197 3.6124 3.6124 8.5786 8.5786 10.0826 10.0826 10.5706 10.5706 11.0549 11.0549 11.7068 11.7068 12.6326 12.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1911-0.3590 ( 3664 PWs) bands (ev): -18.1738 -18.1738 -18.1625 -18.1625 -14.0232 -14.0232 -13.9613 -13.9613 -5.2046 -5.2046 -4.8896 -4.8896 -3.6491 -3.6491 -3.1991 -3.1991 -3.0965 -3.0965 -2.7410 -2.7410 -0.3415 -0.3415 0.0225 0.0225 1.7451 1.7451 2.0764 2.0764 2.2035 2.2035 2.6658 2.6658 3.1162 3.1162 3.6511 3.6511 8.3290 8.3290 9.9812 9.9812 10.6491 10.6491 11.2301 11.2301 12.2727 12.2727 12.7952 12.7952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9262 0.9262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1911-0.2087 ( 3672 PWs) bands (ev): -18.1911 -18.1911 -18.1450 -18.1450 -14.0296 -14.0296 -13.9552 -13.9552 -5.0992 -5.0992 -4.9905 -4.9905 -3.4760 -3.4760 -3.3118 -3.3118 -3.1270 -3.1270 -2.8803 -2.8803 -0.2294 -0.2294 0.0672 0.0672 1.7943 1.7943 2.0936 2.0936 2.1512 2.1512 2.6254 2.6254 3.1769 3.1769 3.5663 3.5663 8.4155 8.4155 10.0894 10.0894 10.7194 10.7194 11.0299 11.0299 11.8621 11.8621 12.7353 12.7353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0508-0.0778 ( 3665 PWs) bands (ev): -18.2148 -18.2148 -18.1273 -18.1273 -14.0167 -14.0167 -13.9672 -13.9672 -5.1308 -5.1308 -4.9153 -4.9153 -3.5447 -3.5447 -3.1591 -3.1591 -3.0365 -3.0365 -2.9062 -2.9062 -0.2586 -0.2586 -0.1294 -0.1294 2.0445 2.0445 2.1569 2.1569 2.2315 2.2315 2.3619 2.3619 3.2005 3.2005 3.4004 3.4004 8.9682 8.9682 9.4546 9.4546 10.3232 10.3232 10.7422 10.7422 11.6708 11.6708 12.9077 12.9077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0508 0.0725 ( 3654 PWs) bands (ev): -18.2091 -18.2091 -18.1333 -18.1333 -14.0040 -14.0040 -13.9794 -13.9794 -5.1858 -5.1858 -4.8652 -4.8652 -3.6328 -3.6328 -3.1385 -3.1385 -3.0370 -3.0370 -2.7711 -2.7711 -0.2705 -0.2705 -0.1457 -0.1457 1.8016 1.8016 2.0483 2.0483 2.2078 2.2078 2.5924 2.5924 3.2585 3.2585 3.4660 3.4660 8.9719 8.9719 9.6248 9.6248 10.1339 10.1339 10.7022 10.7022 11.7339 11.7339 12.9063 12.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0508-0.3785 ( 3666 PWs) bands (ev): -18.1813 -18.1813 -18.1616 -18.1616 -14.0114 -14.0114 -13.9717 -13.9717 -5.1440 -5.1440 -4.9010 -4.9010 -3.5587 -3.5587 -3.1503 -3.1503 -3.0822 -3.0822 -2.8374 -2.8374 -0.2671 -0.2671 -0.0337 -0.0337 1.7531 1.7531 1.9428 1.9428 2.1281 2.1281 2.6790 2.6790 3.3197 3.3197 3.5067 3.5067 8.7450 8.7450 9.1584 9.1584 10.7366 10.7366 10.8557 10.8557 12.3878 12.3878 12.9959 12.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0508-0.2281 ( 3673 PWs) bands (ev): -18.1953 -18.1953 -18.1473 -18.1473 -14.0211 -14.0211 -13.9626 -13.9626 -5.0436 -5.0436 -4.9965 -4.9965 -3.3756 -3.3756 -3.2959 -3.2959 -3.0738 -3.0738 -2.9471 -2.9471 -0.2653 -0.2653 -0.0120 -0.0120 1.9424 1.9424 2.0035 2.0035 2.1949 2.1949 2.4948 2.4948 3.2663 3.2663 3.4497 3.4497 8.7443 8.7443 9.0918 9.0918 10.8064 10.8064 10.8833 10.8833 12.4049 12.4049 12.8295 12.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0895-0.0973 ( 3653 PWs) bands (ev): -18.2061 -18.2061 -18.1202 -18.1202 -14.0079 -14.0079 -13.9867 -13.9867 -5.1741 -5.1741 -4.8788 -4.8788 -3.5638 -3.5638 -3.2256 -3.2256 -3.0717 -3.0717 -2.8019 -2.8019 -0.2990 -0.2990 -0.1410 -0.1410 1.8257 1.8257 2.0721 2.0721 2.2303 2.2303 2.5204 2.5204 3.3039 3.3039 3.4451 3.4451 8.4774 8.4774 9.5690 9.5690 10.2095 10.2095 10.8267 10.8267 12.2467 12.2467 13.0237 13.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0895 0.0530 ( 3657 PWs) bands (ev): -18.2023 -18.2023 -18.1242 -18.1242 -14.0045 -14.0045 -13.9895 -13.9895 -5.1799 -5.1799 -4.8775 -4.8775 -3.5949 -3.5949 -3.1757 -3.1757 -3.0785 -3.0785 -2.8091 -2.8091 -0.2349 -0.2349 -0.1850 -0.1850 1.7166 1.7166 2.0810 2.0810 2.1725 2.1725 2.7098 2.7098 3.2402 3.2402 3.4604 3.4604 9.0509 9.0509 9.1855 9.1855 9.9177 9.9177 10.8131 10.8131 12.2015 12.2015 12.9430 12.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0895-0.3979 ( 3652 PWs) bands (ev): -18.1758 -18.1758 -18.1513 -18.1513 -14.0032 -14.0032 -13.9906 -13.9906 -5.0953 -5.0953 -4.9560 -4.9560 -3.4607 -3.4607 -3.1932 -3.1932 -3.0708 -3.0708 -2.9968 -2.9968 -0.2908 -0.2908 -0.0904 -0.0904 1.8473 1.8473 1.9938 1.9938 2.2634 2.2634 2.6307 2.6307 3.1648 3.1648 3.5226 3.5226 8.4393 8.4393 9.6631 9.6631 10.1212 10.1212 10.7914 10.7914 12.4905 12.4905 13.1737 13.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0895-0.2476 ( 3657 PWs) bands (ev): -18.1852 -18.1852 -18.1417 -18.1417 -14.0070 -14.0070 -13.9874 -13.9874 -5.0843 -5.0843 -4.9628 -4.9628 -3.3839 -3.3839 -3.2414 -3.2414 -3.1760 -3.1760 -2.9246 -2.9246 -0.3129 -0.3129 -0.0915 -0.0915 1.9261 1.9261 2.1436 2.1436 2.2952 2.2952 2.3466 2.3466 3.1990 3.1990 3.5315 3.5315 8.2153 8.2153 9.5473 9.5473 10.6312 10.6312 10.8016 10.8016 12.4746 12.4746 13.1785 13.1785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2298-0.1167 ( 3655 PWs) bands (ev): -18.1855 -18.1855 -18.1120 -18.1120 -14.0152 -14.0152 -13.9958 -13.9958 -5.2383 -5.2383 -4.8766 -4.8766 -3.6210 -3.6210 -3.3569 -3.3569 -3.0755 -3.0755 -2.7292 -2.7292 -0.3698 -0.3698 -0.1500 -0.1500 1.7516 1.7516 2.0775 2.0775 2.2438 2.2438 2.6926 2.6926 3.1964 3.1964 3.6037 3.6037 7.9267 7.9267 9.9960 9.9960 10.5720 10.5720 10.8390 10.8390 12.1606 12.1606 13.6374 13.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8084 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2298 0.0336 ( 3658 PWs) bands (ev): -18.1822 -18.1822 -18.1155 -18.1155 -14.0104 -14.0104 -14.0001 -14.0001 -5.2121 -5.2121 -4.9035 -4.9035 -3.5840 -3.5840 -3.3018 -3.3018 -3.1143 -3.1143 -2.8560 -2.8560 -0.2175 -0.2175 -0.1374 -0.1374 1.7041 1.7041 2.0454 2.0454 2.0685 2.0685 2.7750 2.7750 3.4190 3.4190 3.4736 3.4736 8.5317 8.5317 9.0895 9.0895 10.6023 10.6023 10.8146 10.8146 12.6077 12.6077 13.0597 13.0597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2298-0.4174 ( 3662 PWs) bands (ev): -18.1594 -18.1594 -18.1387 -18.1387 -14.0077 -14.0077 -14.0029 -14.0029 -5.0951 -5.0951 -5.0137 -5.0137 -3.4117 -3.4117 -3.2477 -3.2477 -3.1624 -3.1624 -3.1097 -3.1097 -0.2401 -0.2401 -0.1275 -0.1275 1.9663 1.9663 2.0677 2.0677 2.2138 2.2138 2.5518 2.5518 3.2129 3.2129 3.5605 3.5605 8.2562 8.2562 9.5044 9.5044 10.5298 10.5298 10.6669 10.6669 12.7452 12.7452 13.2601 13.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2298-0.2670 ( 3668 PWs) bands (ev): -18.1676 -18.1676 -18.1303 -18.1303 -14.0141 -14.0141 -13.9970 -13.9970 -5.1567 -5.1567 -4.9515 -4.9515 -3.4855 -3.4855 -3.3146 -3.3146 -3.1874 -3.1874 -2.8730 -2.8730 -0.3809 -0.3809 -0.1453 -0.1453 2.0602 2.0602 2.1634 2.1634 2.3306 2.3306 2.4574 2.4574 3.0232 3.0232 3.6145 3.6145 7.8302 7.8302 10.3138 10.3138 10.5629 10.5629 10.5819 10.5819 12.3108 12.3108 13.2414 13.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7522 0.0195 ( 3663 PWs) bands (ev): -18.1651 -18.1651 -18.1074 -18.1074 -14.0313 -14.0313 -13.9921 -13.9921 -5.2607 -5.2607 -4.9334 -4.9334 -3.6652 -3.6652 -3.3615 -3.3615 -3.1822 -3.1822 -2.8052 -2.8052 -0.3244 -0.3244 -0.0780 -0.0780 1.6885 1.6885 2.0297 2.0297 2.3481 2.3481 2.8002 2.8002 3.1976 3.1976 3.6308 3.6308 7.9557 7.9557 10.2045 10.2045 10.6573 10.6573 10.9893 10.9893 12.0777 12.0777 13.4482 13.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7522 0.1698 ( 3652 PWs) bands (ev): -18.1604 -18.1604 -18.1123 -18.1123 -14.0262 -14.0262 -13.9970 -13.9970 -5.2320 -5.2320 -4.9618 -4.9618 -3.6529 -3.6529 -3.2855 -3.2855 -3.2327 -3.2327 -2.8764 -2.8764 -0.2777 -0.2777 -0.1115 -0.1115 1.7641 1.7641 2.0725 2.0725 2.2726 2.2726 2.7636 2.7636 3.3165 3.3165 3.5301 3.5301 8.3893 8.3893 9.5309 9.5309 10.5240 10.5240 10.8796 10.8796 12.5564 12.5564 13.1842 13.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7522-0.2812 ( 3650 PWs) bands (ev): -18.1416 -18.1416 -18.1313 -18.1313 -14.0143 -14.0143 -14.0091 -14.0091 -5.1247 -5.1247 -5.0634 -5.0634 -3.4998 -3.4998 -3.3896 -3.3896 -3.1279 -3.1279 -3.0989 -3.0989 -0.2269 -0.2269 -0.1377 -0.1377 2.0821 2.0821 2.1143 2.1143 2.2612 2.2612 2.4344 2.4344 3.3471 3.3471 3.5229 3.5229 8.6225 8.6225 9.2482 9.2482 10.3364 10.3364 10.8746 10.8746 13.0110 13.0110 13.3014 13.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7522-0.1309 ( 3655 PWs) bands (ev): -18.1532 -18.1532 -18.1196 -18.1196 -14.0252 -14.0252 -13.9985 -13.9985 -5.1904 -5.1904 -4.9981 -4.9981 -3.5544 -3.5544 -3.3181 -3.3181 -3.2809 -3.2809 -2.9290 -2.9290 -0.3137 -0.3137 -0.0636 -0.0636 1.9529 1.9529 2.0603 2.0603 2.3217 2.3217 2.5457 2.5457 3.2273 3.2273 3.6289 3.6289 8.0416 8.0416 10.1849 10.1849 10.3227 10.3227 10.9372 10.9372 12.4590 12.4590 13.5519 13.5519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6119-0.0000 ( 3655 PWs) bands (ev): -18.1559 -18.1559 -18.1103 -18.1103 -14.0285 -14.0285 -13.9958 -13.9958 -5.2135 -5.2135 -5.0294 -5.0294 -3.6048 -3.6048 -3.3962 -3.3962 -3.2584 -3.2584 -2.9505 -2.9505 -0.1866 -0.1866 0.0385 0.0385 1.6836 1.6836 2.0254 2.0254 2.2069 2.2069 2.7848 2.7848 3.4424 3.4424 3.5632 3.5632 8.5567 8.5567 10.2297 10.2297 10.2729 10.2729 10.9237 10.9237 12.4387 12.4387 12.8663 12.8663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6119 0.1503 ( 3651 PWs) bands (ev): -18.1492 -18.1492 -18.1170 -18.1170 -14.0237 -14.0237 -14.0006 -14.0006 -5.1867 -5.1867 -5.0568 -5.0568 -3.6070 -3.6070 -3.4127 -3.4127 -3.1998 -3.1998 -2.9771 -2.9771 -0.2164 -0.2164 -0.0576 -0.0576 1.8592 1.8592 2.1341 2.1341 2.2637 2.2637 2.6398 2.6398 3.4127 3.4127 3.5025 3.5025 8.7934 8.7934 10.1208 10.1208 10.1812 10.1812 10.4645 10.4645 12.7790 12.7790 13.0281 13.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6119-0.3006 ( 3632 PWs) bands (ev): -18.1332 -18.1332 -18.1332 -18.1332 -14.0126 -14.0126 -14.0118 -14.0118 -5.1391 -5.1391 -5.1049 -5.1049 -3.5295 -3.5295 -3.5290 -3.5290 -3.0885 -3.0885 -3.0360 -3.0360 -0.2012 -0.2012 -0.1910 -0.1910 2.1833 2.1833 2.2069 2.2069 2.3509 2.3509 2.3564 2.3564 3.3944 3.3944 3.4174 3.4174 9.4430 9.4430 9.4432 9.4432 10.1581 10.1581 10.1621 10.1621 13.1566 13.1566 13.1778 13.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6119-0.1503 ( 3651 PWs) bands (ev): -18.1492 -18.1492 -18.1170 -18.1170 -14.0237 -14.0237 -14.0006 -14.0006 -5.1867 -5.1867 -5.0568 -5.0568 -3.6070 -3.6070 -3.4127 -3.4127 -3.1998 -3.1998 -2.9771 -2.9771 -0.2164 -0.2164 -0.0576 -0.0576 1.8592 1.8592 2.1341 2.1341 2.2637 2.2637 2.6398 2.6398 3.4127 3.4127 3.5025 3.5025 8.7934 8.7934 10.1208 10.1208 10.1812 10.1812 10.4645 10.4645 12.7790 12.7790 13.0281 13.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4716-0.0195 ( 3663 PWs) bands (ev): -18.1632 -18.1632 -18.1191 -18.1191 -14.0188 -14.0188 -13.9943 -13.9943 -5.1523 -5.1523 -5.0803 -5.0803 -3.6114 -3.6114 -3.4239 -3.4239 -3.1205 -3.1205 -3.0178 -3.0178 -0.2237 -0.2237 0.0844 0.0844 1.7697 1.7697 2.1280 2.1280 2.2408 2.2408 2.6835 2.6835 3.2931 3.2931 3.6243 3.6243 9.4312 9.4312 9.5583 9.5583 10.2619 10.2619 11.1090 11.1090 12.0530 12.0530 12.6733 12.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4716 0.1309 ( 3665 PWs) bands (ev): -18.1559 -18.1559 -18.1264 -18.1264 -14.0126 -14.0126 -14.0008 -14.0008 -5.1755 -5.1755 -5.0581 -5.0581 -3.6247 -3.6247 -3.3638 -3.3638 -3.1563 -3.1563 -3.0144 -3.0144 -0.2385 -0.2385 0.0397 0.0397 1.9468 1.9468 2.1471 2.1471 2.3062 2.3062 2.4258 2.4258 3.3020 3.3020 3.6480 3.6480 9.2325 9.2325 9.6040 9.6040 10.2359 10.2359 11.0306 11.0306 12.6385 12.6385 12.8762 12.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4716-0.3201 ( 3653 PWs) bands (ev): -18.1435 -18.1435 -18.1389 -18.1389 -14.0197 -14.0197 -13.9938 -13.9938 -5.1879 -5.1879 -5.0477 -5.0477 -3.6241 -3.6241 -3.4055 -3.4055 -3.1352 -3.1352 -2.9736 -2.9736 -0.1827 -0.1827 -0.0634 -0.0634 2.0153 2.0153 2.1173 2.1173 2.2613 2.2613 2.4625 2.4625 3.3779 3.3779 3.5672 3.5672 9.1695 9.1695 9.9874 9.9874 10.1583 10.1583 10.4551 10.4551 12.8461 12.8461 13.1453 13.1453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8886 0.8886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4716-0.1698 ( 3664 PWs) bands (ev): -18.1577 -18.1577 -18.1246 -18.1246 -14.0234 -14.0234 -13.9898 -13.9898 -5.1693 -5.1693 -5.0653 -5.0653 -3.6196 -3.6196 -3.4395 -3.4395 -3.1245 -3.1245 -2.9694 -2.9694 -0.1827 -0.1827 -0.0040 -0.0040 1.7829 1.7829 2.1529 2.1529 2.2337 2.2337 2.6829 2.6829 3.3787 3.3787 3.5340 3.5340 9.3582 9.3582 9.8576 9.8576 10.1691 10.1691 10.6224 10.6224 12.2217 12.2217 12.9462 12.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3314-0.0389 ( 3672 PWs) bands (ev): -18.1841 -18.1841 -18.1270 -18.1270 -14.0161 -14.0161 -13.9808 -13.9808 -5.1512 -5.1512 -5.0191 -5.0191 -3.6116 -3.6116 -3.3190 -3.3190 -3.1051 -3.1051 -2.9528 -2.9528 -0.2376 -0.2376 0.0762 0.0762 1.8912 1.8912 2.0859 2.0859 2.2320 2.2320 2.5225 2.5225 3.2781 3.2781 3.6174 3.6174 8.8678 8.8678 10.1866 10.1866 10.5630 10.5630 11.1721 11.1721 11.5056 11.5056 12.6393 12.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3314 0.1114 ( 3663 PWs) bands (ev): -18.1768 -18.1768 -18.1344 -18.1344 -14.0129 -14.0129 -13.9841 -13.9841 -5.2279 -5.2279 -4.9457 -4.9457 -3.6955 -3.6955 -3.2195 -3.2195 -3.1485 -3.1485 -2.8435 -2.8435 -0.3632 -0.3632 0.0264 0.0264 2.0868 2.0868 2.1608 2.1608 2.2715 2.2715 2.3928 2.3928 3.1028 3.1028 3.6909 3.6909 8.6477 8.6477 10.1632 10.1632 10.4986 10.4986 11.3362 11.3362 12.0014 12.0014 12.6397 12.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3314-0.3395 ( 3662 PWs) bands (ev): -18.1585 -18.1585 -18.1528 -18.1528 -14.0263 -14.0263 -13.9707 -13.9707 -5.2233 -5.2233 -4.9481 -4.9481 -3.6738 -3.6738 -3.2381 -3.2381 -3.1696 -3.1696 -2.8462 -2.8462 -0.2538 -0.2538 0.0226 0.0226 1.8609 1.8609 2.0489 2.0489 2.2462 2.2462 2.5804 2.5804 3.2051 3.2051 3.6807 3.6807 8.4801 8.4801 10.1897 10.1897 10.6103 10.6103 11.1521 11.1521 12.2930 12.2930 13.0191 13.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3314-0.1892 ( 3666 PWs) bands (ev): -18.1750 -18.1750 -18.1362 -18.1362 -14.0281 -14.0281 -13.9689 -13.9689 -5.1420 -5.1420 -5.0261 -5.0261 -3.5610 -3.5610 -3.3766 -3.3766 -3.1358 -3.1358 -2.9332 -2.9332 -0.1097 -0.1097 0.0574 0.0574 1.7491 1.7491 2.0025 2.0025 2.1319 2.1319 2.6871 2.6871 3.3979 3.3979 3.5691 3.5691 8.6525 8.6525 10.2634 10.2634 10.7979 10.7979 10.8775 10.8775 11.7783 11.7783 12.7756 12.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548 0.0778 ( 3676 PWs) bands (ev): -18.1812 -18.1812 -18.1299 -18.1299 -14.0153 -14.0153 -13.9821 -13.9821 -5.0977 -5.0977 -5.0733 -5.0733 -3.4831 -3.4831 -3.4266 -3.4266 -3.1179 -3.1179 -2.9929 -2.9929 -0.1469 -0.1469 0.0984 0.0984 1.9626 1.9626 2.1382 2.1382 2.1436 2.1436 2.2894 2.2894 3.4008 3.4008 3.6020 3.6020 8.6226 8.6226 10.2778 10.2778 10.8298 10.8298 11.0266 11.0266 11.4469 11.4469 12.8258 12.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548 0.2281 ( 3666 PWs) bands (ev): -18.1739 -18.1739 -18.1372 -18.1372 -14.0288 -14.0288 -13.9685 -13.9685 -5.2242 -5.2242 -4.9513 -4.9513 -3.6744 -3.6744 -3.2517 -3.2517 -3.1519 -3.1519 -2.8420 -2.8420 -0.2735 -0.2735 0.0477 0.0477 1.8548 1.8548 2.0479 2.0479 2.2610 2.2610 2.5666 2.5666 3.1961 3.1961 3.6908 3.6908 8.3748 8.3748 10.3588 10.3588 10.8751 10.8751 11.2119 11.2119 11.6784 11.6784 12.6609 12.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548-0.2228 ( 3644 PWs) bands (ev): -18.1596 -18.1596 -18.1516 -18.1516 -14.0379 -14.0379 -13.9593 -13.9593 -5.2824 -5.2824 -4.8971 -4.8971 -3.7582 -3.7582 -3.2394 -3.2394 -3.1043 -3.1043 -2.7092 -2.7092 -0.4095 -0.4095 0.0047 0.0047 1.7230 1.7230 2.1160 2.1160 2.3910 2.3910 2.7469 2.7469 2.9842 2.9842 3.7299 3.7299 8.1859 8.1859 10.3250 10.3250 10.9682 10.9682 11.3468 11.3468 11.9016 11.9016 12.9600 12.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3950 0.0584 ( 3673 PWs) bands (ev): -18.1792 -18.1792 -18.1253 -18.1253 -14.0152 -14.0152 -13.9864 -13.9864 -5.1269 -5.1269 -5.0478 -5.0478 -3.5461 -3.5461 -3.3914 -3.3914 -3.1013 -3.1013 -2.9844 -2.9844 -0.2178 -0.2178 0.0641 0.0641 1.9747 1.9747 2.1325 2.1325 2.1809 2.1809 2.4457 2.4457 3.2855 3.2855 3.5807 3.5807 8.8477 8.8477 9.9049 9.9049 10.5675 10.5675 10.9957 10.9957 11.6404 11.6404 12.9050 12.9050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3950 0.2087 ( 3662 PWs) bands (ev): -18.1747 -18.1747 -18.1299 -18.1299 -14.0234 -14.0234 -13.9780 -13.9780 -5.2273 -5.2273 -4.9540 -4.9540 -3.6960 -3.6960 -3.2565 -3.2565 -3.1324 -3.1324 -2.8535 -2.8535 -0.1983 -0.1983 -0.0601 -0.0601 1.7557 1.7557 2.0238 2.0238 2.2974 2.2974 2.7008 2.7008 3.3042 3.3042 3.5558 3.5558 8.7338 8.7338 10.1853 10.1853 10.4390 10.4390 10.8819 10.8819 11.7756 11.7756 12.7644 12.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3950-0.2423 ( 3654 PWs) bands (ev): -18.1579 -18.1579 -18.1467 -18.1467 -14.0319 -14.0319 -13.9697 -13.9697 -5.2508 -5.2508 -4.9307 -4.9307 -3.7169 -3.7169 -3.2254 -3.2254 -3.1437 -3.1437 -2.8110 -2.8110 -0.3128 -0.3128 -0.0129 -0.0129 1.7885 1.7885 2.0025 2.0025 2.3167 2.3167 2.6907 2.6907 3.2000 3.2000 3.6699 3.6699 8.4896 8.4896 9.8516 9.8516 10.8585 10.8585 11.0192 11.0192 12.3248 12.3248 12.9562 12.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3950-0.0920 ( 3677 PWs) bands (ev): -18.1683 -18.1683 -18.1363 -18.1363 -14.0266 -14.0266 -13.9753 -13.9753 -5.1789 -5.1789 -4.9963 -4.9963 -3.6104 -3.6104 -3.2819 -3.2819 -3.1652 -3.1652 -2.9270 -2.9270 -0.2904 -0.2904 0.0704 0.0704 2.0473 2.0473 2.0848 2.0848 2.2062 2.2062 2.4138 2.4138 3.1985 3.1985 3.6819 3.6819 8.5730 8.5730 9.7153 9.7153 10.8256 10.8256 11.2262 11.2262 12.1460 12.1460 12.9053 12.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5353 0.0389 ( 3655 PWs) bands (ev): -18.1730 -18.1730 -18.1156 -18.1156 -14.0159 -14.0159 -13.9964 -13.9964 -5.1880 -5.1880 -4.9959 -4.9959 -3.6076 -3.6076 -3.3239 -3.3239 -3.1775 -3.1775 -2.9389 -2.9389 -0.2192 -0.2192 -0.0220 -0.0220 1.7890 1.7890 2.0977 2.0977 2.2493 2.2493 2.6439 2.6439 3.3667 3.3667 3.4868 3.4868 8.7970 8.7970 9.4728 9.4728 10.7015 10.7015 10.8546 10.8546 12.1623 12.1623 12.8532 12.8532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5353 0.1892 ( 3644 PWs) bands (ev): -18.1695 -18.1695 -18.1192 -18.1192 -14.0203 -14.0203 -13.9916 -13.9916 -5.2223 -5.2223 -4.9676 -4.9676 -3.6973 -3.6973 -3.2850 -3.2850 -3.1375 -3.1375 -2.8618 -2.8618 -0.2328 -0.2328 -0.1594 -0.1594 1.7311 1.7311 2.2164 2.2164 2.3040 2.3040 2.7680 2.7680 3.2898 3.2898 3.4169 3.4169 9.3156 9.3156 9.4357 9.4357 9.9145 9.9145 10.8326 10.8326 12.2111 12.2111 12.8855 12.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5353-0.2617 ( 3651 PWs) bands (ev): -18.1515 -18.1515 -18.1374 -18.1374 -14.0203 -14.0203 -13.9919 -13.9919 -5.1819 -5.1819 -5.0042 -5.0042 -3.6243 -3.6243 -3.3176 -3.3176 -3.1085 -3.1085 -2.9690 -2.9690 -0.2354 -0.2354 -0.1120 -0.1120 1.9293 1.9293 2.1167 2.1167 2.2420 2.2420 2.5727 2.5727 3.3603 3.3603 3.5071 3.5071 9.0467 9.0467 9.3410 9.3410 10.1439 10.1439 10.8594 10.8594 12.7672 12.7672 13.1482 13.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5353-0.1114 ( 3658 PWs) bands (ev): -18.1599 -18.1599 -18.1289 -18.1289 -14.0158 -14.0158 -13.9968 -13.9968 -5.1143 -5.1143 -5.0660 -5.0660 -3.4815 -3.4815 -3.3800 -3.3800 -3.1836 -3.1836 -3.0388 -3.0388 -0.2149 -0.2149 0.0196 0.0196 1.9351 1.9351 2.1442 2.1442 2.2323 2.2323 2.3302 2.3302 3.4247 3.4247 3.5661 3.5661 8.7131 8.7131 9.2881 9.2881 10.8220 10.8220 10.9190 10.9190 12.7019 12.7019 13.1245 13.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6756 0.0195 ( 3663 PWs) bands (ev): -18.1651 -18.1651 -18.1074 -18.1074 -14.0313 -14.0313 -13.9921 -13.9921 -5.2607 -5.2607 -4.9334 -4.9334 -3.6652 -3.6652 -3.3615 -3.3615 -3.1822 -3.1822 -2.8052 -2.8052 -0.3244 -0.3244 -0.0780 -0.0780 1.6885 1.6885 2.0297 2.0297 2.3481 2.3481 2.8002 2.8002 3.1976 3.1976 3.6308 3.6308 7.9557 7.9557 10.2045 10.2045 10.6573 10.6573 10.9893 10.9893 12.0777 12.0777 13.4482 13.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6756 0.1698 ( 3652 PWs) bands (ev): -18.1604 -18.1604 -18.1123 -18.1123 -14.0262 -14.0262 -13.9970 -13.9970 -5.2320 -5.2320 -4.9618 -4.9618 -3.6529 -3.6529 -3.2855 -3.2855 -3.2327 -3.2327 -2.8764 -2.8764 -0.2777 -0.2777 -0.1115 -0.1115 1.7641 1.7641 2.0725 2.0725 2.2726 2.2726 2.7636 2.7636 3.3165 3.3165 3.5301 3.5301 8.3893 8.3893 9.5309 9.5309 10.5240 10.5240 10.8796 10.8796 12.5564 12.5564 13.1842 13.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6756-0.2812 ( 3650 PWs) bands (ev): -18.1416 -18.1416 -18.1313 -18.1313 -14.0143 -14.0143 -14.0091 -14.0091 -5.1247 -5.1247 -5.0634 -5.0634 -3.4998 -3.4998 -3.3896 -3.3896 -3.1279 -3.1279 -3.0989 -3.0989 -0.2269 -0.2269 -0.1377 -0.1377 2.0821 2.0821 2.1143 2.1143 2.2612 2.2612 2.4344 2.4344 3.3470 3.3470 3.5229 3.5229 8.6225 8.6225 9.2482 9.2482 10.3364 10.3364 10.8746 10.8746 13.0110 13.0110 13.3014 13.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6756-0.1309 ( 3655 PWs) bands (ev): -18.1532 -18.1532 -18.1196 -18.1196 -14.0252 -14.0252 -13.9985 -13.9985 -5.1904 -5.1904 -4.9981 -4.9981 -3.5544 -3.5544 -3.3181 -3.3181 -3.2809 -3.2809 -2.9290 -2.9290 -0.3137 -0.3137 -0.0636 -0.0636 1.9529 1.9529 2.0603 2.0603 2.3217 2.3217 2.5457 2.5457 3.2273 3.2273 3.6289 3.6289 8.0416 8.0416 10.1849 10.1849 10.3227 10.3227 10.9372 10.9372 12.4590 12.4590 13.5519 13.5519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3064 0.1556 ( 3682 PWs) bands (ev): -18.1615 -18.1615 -18.1043 -18.1043 -14.0409 -14.0409 -13.9873 -13.9873 -5.2948 -5.2948 -4.9043 -4.9043 -3.7078 -3.7078 -3.4078 -3.4078 -3.1251 -3.1251 -2.7183 -2.7183 -0.4188 -0.4188 -0.1547 -0.1547 1.6694 1.6694 2.1294 2.1294 2.4540 2.4540 2.8767 2.8767 2.9764 2.9764 3.6737 3.6737 7.6482 7.6482 10.3766 10.3766 10.9329 10.9329 11.0817 11.0817 11.7381 11.7381 13.6551 13.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3064 0.3060 ( 3666 PWs) bands (ev): -18.1532 -18.1532 -18.1128 -18.1128 -14.0331 -14.0331 -13.9951 -13.9951 -5.2346 -5.2346 -4.9586 -4.9586 -3.6133 -3.6133 -3.3638 -3.3638 -3.2002 -3.2002 -2.8905 -2.8905 -0.3113 -0.3113 -0.1231 -0.1231 1.8593 1.8593 2.0818 2.0818 2.2645 2.2645 2.6807 2.6807 3.2257 3.2257 3.6418 3.6418 7.9224 7.9224 9.7297 9.7297 10.9072 10.9072 10.9281 10.9281 12.3343 12.3343 13.7084 13.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3064-0.1450 ( 3636 PWs) bands (ev): -18.1331 -18.1331 -18.1331 -18.1331 -14.0141 -14.0141 -14.0141 -14.0141 -5.0936 -5.0936 -5.0936 -5.0936 -3.3892 -3.3892 -3.3892 -3.3892 -3.1961 -3.1961 -3.1961 -3.1961 -0.1483 -0.1483 -0.1483 -0.1483 2.0731 2.0731 2.0731 2.0731 2.2885 2.2885 2.2885 2.2885 3.5000 3.5000 3.5000 3.5000 8.6859 8.6859 8.6859 8.6859 10.8838 10.8838 10.8838 10.8838 13.1977 13.1977 13.1977 13.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.0156 ev ! total energy = -207.59301783 Ry Harris-Foulkes estimate = -207.59301781 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.80302339 Ry hartree contribution = 36.89980761 Ry xc contribution = -63.74796133 Ry ewald contribution = -147.94172916 Ry smearing contrib. (-TS) = -0.00011155 Ry convergence has been achieved in 14 iterations Writing output data file BaN2.save init_run : 15.24s CPU 25.50s WALL ( 1 calls) electrons : 405.06s CPU 410.22s WALL ( 1 calls) Called by init_run: wfcinit : 8.83s CPU 9.71s WALL ( 1 calls) potinit : 0.31s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 351.99s CPU 354.60s WALL ( 14 calls) sum_band : 50.03s CPU 50.92s WALL ( 14 calls) v_of_rho : 0.16s CPU 1.06s WALL ( 15 calls) v_h : 0.01s CPU 0.03s WALL ( 15 calls) v_xc : 0.14s CPU 0.68s WALL ( 15 calls) newd : 3.02s CPU 3.19s WALL ( 15 calls) mix_rho : 0.15s CPU 1.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.60s CPU 1.01s WALL ( 3828 calls) cegterg : 339.59s CPU 341.94s WALL ( 1848 calls) Called by sum_band: sum_band:bec : 4.38s CPU 5.08s WALL ( 1848 calls) addusdens : 1.05s CPU 1.05s WALL ( 14 calls) Called by *egterg: h_psi : 198.32s CPU 202.68s WALL ( 7702 calls) s_psi : 17.46s CPU 17.79s WALL ( 7702 calls) g_psi : 0.28s CPU 0.33s WALL ( 5722 calls) cdiaghg : 75.81s CPU 74.82s WALL ( 7570 calls) cegterg:over : 22.81s CPU 21.10s WALL ( 5722 calls) cegterg:upda : 2.93s CPU 4.87s WALL ( 5722 calls) cegterg:last : 1.60s CPU 2.27s WALL ( 1848 calls) Called by h_psi: h_psi:vloc : 163.14s CPU 166.39s WALL ( 7702 calls) h_psi:vnl : 34.97s CPU 35.81s WALL ( 7702 calls) add_vuspsi : 11.19s CPU 13.64s WALL ( 7702 calls) General routines calbec : 32.66s CPU 30.45s WALL ( 9550 calls) fft : 0.77s CPU 1.70s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 189.73s CPU 190.56s WALL ( 1067232 calls) interpolate : 0.21s CPU 0.22s WALL ( 116 calls) Parallel routines fft_scatter : 127.01s CPU 127.84s WALL ( 1067797 calls) PWSCF : 7m16.75s CPU 8m25.06s WALL This run was terminated on: 6:33:29 14Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=