Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:33: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 8 1172 1172 184 Max 31 31 9 1177 1177 193 Sum 1087 1087 321 42261 42261 6837 bravais-lattice index = 14 lattice parameter (alat) = 6.1727 a.u. unit-cell volume = 299.3992 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.172703 celldm(2)= 1.000000 celldm(3)= 1.524283 celldm(4)= 0.257573 celldm(5)= 0.257573 celldm(6)= 0.483784 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.483784 0.875187 0.000000 ) a(3) = ( 0.392615 0.231578 1.454532 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.552778 -0.181917 ) b(2) = ( 0.000000 1.142612 -0.181917 ) b(3) = ( 0.000000 0.000000 0.687506 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/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 Li 3.00 6.94100 Li( 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 162 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1375013), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2750025), wk = 0.0062500 k( 4) = ( 0.0000000 0.1428266 -0.0227396), wk = 0.0062500 k( 5) = ( 0.0000000 0.1428266 0.1147617), wk = 0.0062500 k( 6) = ( 0.0000000 0.1428266 0.2522629), wk = 0.0062500 k( 7) = ( 0.0000000 0.1428266 -0.2977421), wk = 0.0062500 k( 8) = ( 0.0000000 0.1428266 -0.1602408), wk = 0.0062500 k( 9) = ( 0.0000000 0.2856531 -0.0454791), wk = 0.0062500 k( 10) = ( 0.0000000 0.2856531 0.0920221), wk = 0.0062500 k( 11) = ( 0.0000000 0.2856531 0.2295234), wk = 0.0062500 k( 12) = ( 0.0000000 0.2856531 -0.3204817), wk = 0.0062500 k( 13) = ( 0.0000000 0.2856531 -0.1829804), wk = 0.0062500 k( 14) = ( 0.0000000 0.4284797 -0.0682187), wk = 0.0062500 k( 15) = ( 0.0000000 0.4284797 0.0692825), wk = 0.0062500 k( 16) = ( 0.0000000 0.4284797 0.2067838), wk = 0.0062500 k( 17) = ( 0.0000000 0.4284797 -0.3432212), wk = 0.0062500 k( 18) = ( 0.0000000 0.4284797 -0.2057200), wk = 0.0062500 k( 19) = ( 0.0000000 -0.5713062 0.0909583), wk = 0.0031250 k( 20) = ( 0.0000000 -0.5713062 0.2284596), wk = 0.0062500 k( 21) = ( 0.0000000 -0.5713062 0.3659608), wk = 0.0062500 k( 22) = ( 0.1250000 -0.0690972 -0.0227396), wk = 0.0062500 k( 23) = ( 0.1250000 -0.0690972 0.1147617), wk = 0.0062500 k( 24) = ( 0.1250000 -0.0690972 0.2522629), wk = 0.0062500 k( 25) = ( 0.1250000 -0.0690972 -0.2977421), wk = 0.0062500 k( 26) = ( 0.1250000 -0.0690972 -0.1602408), wk = 0.0062500 k( 27) = ( 0.1250000 0.0737293 -0.0454791), wk = 0.0062500 k( 28) = ( 0.1250000 0.0737293 0.0920221), wk = 0.0062500 k( 29) = ( 0.1250000 0.0737293 0.2295234), wk = 0.0062500 k( 30) = ( 0.1250000 0.0737293 -0.3204817), wk = 0.0062500 k( 31) = ( 0.1250000 0.0737293 -0.1829804), wk = 0.0062500 k( 32) = ( 0.1250000 0.2165559 -0.0682187), wk = 0.0062500 k( 33) = ( 0.1250000 0.2165559 0.0692825), wk = 0.0062500 k( 34) = ( 0.1250000 0.2165559 0.2067838), wk = 0.0062500 k( 35) = ( 0.1250000 0.2165559 -0.3432212), wk = 0.0062500 k( 36) = ( 0.1250000 0.2165559 -0.2057200), wk = 0.0062500 k( 37) = ( 0.1250000 0.3593825 -0.0909583), wk = 0.0062500 k( 38) = ( 0.1250000 0.3593825 0.0465430), wk = 0.0062500 k( 39) = ( 0.1250000 0.3593825 0.1840442), wk = 0.0062500 k( 40) = ( 0.1250000 0.3593825 -0.3659608), wk = 0.0062500 k( 41) = ( 0.1250000 0.3593825 -0.2284596), wk = 0.0062500 k( 42) = ( 0.1250000 -0.6404034 0.0682187), wk = 0.0062500 k( 43) = ( 0.1250000 -0.6404034 0.2057200), wk = 0.0062500 k( 44) = ( 0.1250000 -0.6404034 0.3432212), wk = 0.0062500 k( 45) = ( 0.1250000 -0.6404034 -0.2067838), wk = 0.0062500 k( 46) = ( 0.1250000 -0.6404034 -0.0692825), wk = 0.0062500 k( 47) = ( 0.1250000 -0.4975769 0.0454791), wk = 0.0062500 k( 48) = ( 0.1250000 -0.4975769 0.1829804), wk = 0.0062500 k( 49) = ( 0.1250000 -0.4975769 0.3204817), wk = 0.0062500 k( 50) = ( 0.1250000 -0.4975769 -0.2295234), wk = 0.0062500 k( 51) = ( 0.1250000 -0.4975769 -0.0920221), wk = 0.0062500 k( 52) = ( 0.1250000 -0.3547503 0.0227396), wk = 0.0062500 k( 53) = ( 0.1250000 -0.3547503 0.1602408), wk = 0.0062500 k( 54) = ( 0.1250000 -0.3547503 0.2977421), wk = 0.0062500 k( 55) = ( 0.1250000 -0.3547503 -0.2522629), wk = 0.0062500 k( 56) = ( 0.1250000 -0.3547503 -0.1147617), wk = 0.0062500 k( 57) = ( 0.1250000 -0.2119238 0.0000000), wk = 0.0062500 k( 58) = ( 0.1250000 -0.2119238 0.1375013), wk = 0.0062500 k( 59) = ( 0.1250000 -0.2119238 0.2750025), wk = 0.0062500 k( 60) = ( 0.1250000 -0.2119238 -0.2750025), wk = 0.0062500 k( 61) = ( 0.1250000 -0.2119238 -0.1375013), wk = 0.0062500 k( 62) = ( 0.2500000 -0.1381944 -0.0454791), wk = 0.0062500 k( 63) = ( 0.2500000 -0.1381944 0.0920221), wk = 0.0062500 k( 64) = ( 0.2500000 -0.1381944 0.2295234), wk = 0.0062500 k( 65) = ( 0.2500000 -0.1381944 -0.3204817), wk = 0.0062500 k( 66) = ( 0.2500000 -0.1381944 -0.1829804), wk = 0.0062500 k( 67) = ( 0.2500000 0.0046321 -0.0682187), wk = 0.0062500 k( 68) = ( 0.2500000 0.0046321 0.0692825), wk = 0.0062500 k( 69) = ( 0.2500000 0.0046321 0.2067838), wk = 0.0062500 k( 70) = ( 0.2500000 0.0046321 -0.3432212), wk = 0.0062500 k( 71) = ( 0.2500000 0.0046321 -0.2057200), wk = 0.0062500 k( 72) = ( 0.2500000 0.1474587 -0.0909583), wk = 0.0062500 k( 73) = ( 0.2500000 0.1474587 0.0465430), wk = 0.0062500 k( 74) = ( 0.2500000 0.1474587 0.1840442), wk = 0.0062500 k( 75) = ( 0.2500000 0.1474587 -0.3659608), wk = 0.0062500 k( 76) = ( 0.2500000 0.1474587 -0.2284596), wk = 0.0062500 k( 77) = ( 0.2500000 0.2902852 -0.1136979), wk = 0.0062500 k( 78) = ( 0.2500000 0.2902852 0.0238034), wk = 0.0062500 k( 79) = ( 0.2500000 0.2902852 0.1613046), wk = 0.0062500 k( 80) = ( 0.2500000 0.2902852 -0.3887004), wk = 0.0062500 k( 81) = ( 0.2500000 0.2902852 -0.2511991), wk = 0.0062500 k( 82) = ( 0.2500000 -0.7095007 0.0454791), wk = 0.0062500 k( 83) = ( 0.2500000 -0.7095007 0.1829804), wk = 0.0062500 k( 84) = ( 0.2500000 -0.7095007 0.3204817), wk = 0.0062500 k( 85) = ( 0.2500000 -0.7095007 -0.2295234), wk = 0.0062500 k( 86) = ( 0.2500000 -0.7095007 -0.0920221), wk = 0.0062500 k( 87) = ( 0.2500000 -0.5666741 0.0227396), wk = 0.0062500 k( 88) = ( 0.2500000 -0.5666741 0.1602408), wk = 0.0062500 k( 89) = ( 0.2500000 -0.5666741 0.2977421), wk = 0.0062500 k( 90) = ( 0.2500000 -0.5666741 -0.2522629), wk = 0.0062500 k( 91) = ( 0.2500000 -0.5666741 -0.1147617), wk = 0.0062500 k( 92) = ( 0.2500000 -0.4238475 0.0000000), wk = 0.0062500 k( 93) = ( 0.2500000 -0.4238475 0.1375013), wk = 0.0062500 k( 94) = ( 0.2500000 -0.4238475 0.2750025), wk = 0.0062500 k( 95) = ( 0.2500000 -0.4238475 -0.2750025), wk = 0.0062500 k( 96) = ( 0.2500000 -0.4238475 -0.1375013), wk = 0.0062500 k( 97) = ( 0.2500000 -0.2810210 -0.0227396), wk = 0.0062500 k( 98) = ( 0.2500000 -0.2810210 0.1147617), wk = 0.0062500 k( 99) = ( 0.2500000 -0.2810210 0.2522629), wk = 0.0062500 k( 100) = ( 0.2500000 -0.2810210 -0.2977421), wk = 0.0062500 k( 101) = ( 0.2500000 -0.2810210 -0.1602408), wk = 0.0062500 k( 102) = ( 0.3750000 -0.2072916 -0.0682187), wk = 0.0062500 k( 103) = ( 0.3750000 -0.2072916 0.0692825), wk = 0.0062500 k( 104) = ( 0.3750000 -0.2072916 0.2067838), wk = 0.0062500 k( 105) = ( 0.3750000 -0.2072916 -0.3432212), wk = 0.0062500 k( 106) = ( 0.3750000 -0.2072916 -0.2057200), wk = 0.0062500 k( 107) = ( 0.3750000 -0.0644651 -0.0909583), wk = 0.0062500 k( 108) = ( 0.3750000 -0.0644651 0.0465430), wk = 0.0062500 k( 109) = ( 0.3750000 -0.0644651 0.1840442), wk = 0.0062500 k( 110) = ( 0.3750000 -0.0644651 -0.3659608), wk = 0.0062500 k( 111) = ( 0.3750000 -0.0644651 -0.2284596), wk = 0.0062500 k( 112) = ( 0.3750000 0.0783615 -0.1136979), wk = 0.0062500 k( 113) = ( 0.3750000 0.0783615 0.0238034), wk = 0.0062500 k( 114) = ( 0.3750000 0.0783615 0.1613046), wk = 0.0062500 k( 115) = ( 0.3750000 0.0783615 -0.3887004), wk = 0.0062500 k( 116) = ( 0.3750000 0.0783615 -0.2511991), wk = 0.0062500 k( 117) = ( 0.3750000 0.2211880 -0.1364374), wk = 0.0062500 k( 118) = ( 0.3750000 0.2211880 0.0010638), wk = 0.0062500 k( 119) = ( 0.3750000 0.2211880 0.1385651), wk = 0.0062500 k( 120) = ( 0.3750000 0.2211880 -0.4114400), wk = 0.0062500 k( 121) = ( 0.3750000 0.2211880 -0.2739387), wk = 0.0062500 k( 122) = ( 0.3750000 -0.7785979 0.0227396), wk = 0.0062500 k( 123) = ( 0.3750000 -0.7785979 0.1602408), wk = 0.0062500 k( 124) = ( 0.3750000 -0.7785979 0.2977421), wk = 0.0062500 k( 125) = ( 0.3750000 -0.7785979 -0.2522629), wk = 0.0062500 k( 126) = ( 0.3750000 -0.7785979 -0.1147617), wk = 0.0062500 k( 127) = ( 0.3750000 -0.6357713 0.0000000), wk = 0.0062500 k( 128) = ( 0.3750000 -0.6357713 0.1375013), wk = 0.0062500 k( 129) = ( 0.3750000 -0.6357713 0.2750025), wk = 0.0062500 k( 130) = ( 0.3750000 -0.6357713 -0.2750025), wk = 0.0062500 k( 131) = ( 0.3750000 -0.6357713 -0.1375013), wk = 0.0062500 k( 132) = ( 0.3750000 -0.4929448 -0.0227396), wk = 0.0062500 k( 133) = ( 0.3750000 -0.4929448 0.1147617), wk = 0.0062500 k( 134) = ( 0.3750000 -0.4929448 0.2522629), wk = 0.0062500 k( 135) = ( 0.3750000 -0.4929448 -0.2977421), wk = 0.0062500 k( 136) = ( 0.3750000 -0.4929448 -0.1602408), wk = 0.0062500 k( 137) = ( 0.3750000 -0.3501182 -0.0454791), wk = 0.0062500 k( 138) = ( 0.3750000 -0.3501182 0.0920221), wk = 0.0062500 k( 139) = ( 0.3750000 -0.3501182 0.2295234), wk = 0.0062500 k( 140) = ( 0.3750000 -0.3501182 -0.3204817), wk = 0.0062500 k( 141) = ( 0.3750000 -0.3501182 -0.1829804), wk = 0.0062500 k( 142) = ( -0.5000000 0.2763889 0.0909583), wk = 0.0031250 k( 143) = ( -0.5000000 0.2763889 0.2284596), wk = 0.0062500 k( 144) = ( -0.5000000 0.2763889 0.3659608), wk = 0.0062500 k( 145) = ( -0.5000000 0.4192154 0.0682187), wk = 0.0062500 k( 146) = ( -0.5000000 0.4192154 0.2057200), wk = 0.0062500 k( 147) = ( -0.5000000 0.4192154 0.3432212), wk = 0.0062500 k( 148) = ( -0.5000000 0.4192154 -0.2067838), wk = 0.0062500 k( 149) = ( -0.5000000 0.4192154 -0.0692825), wk = 0.0062500 k( 150) = ( -0.5000000 0.5620420 0.0454791), wk = 0.0062500 k( 151) = ( -0.5000000 0.5620420 0.1829804), wk = 0.0062500 k( 152) = ( -0.5000000 0.5620420 0.3204817), wk = 0.0062500 k( 153) = ( -0.5000000 0.5620420 -0.2295234), wk = 0.0062500 k( 154) = ( -0.5000000 0.5620420 -0.0920221), wk = 0.0062500 k( 155) = ( -0.5000000 0.7048685 0.0227396), wk = 0.0062500 k( 156) = ( -0.5000000 0.7048685 0.1602408), wk = 0.0062500 k( 157) = ( -0.5000000 0.7048685 0.2977421), wk = 0.0062500 k( 158) = ( -0.5000000 0.7048685 -0.2522629), wk = 0.0062500 k( 159) = ( -0.5000000 0.7048685 -0.1147617), wk = 0.0062500 k( 160) = ( -0.5000000 -0.2949174 0.1819166), wk = 0.0031250 k( 161) = ( -0.5000000 -0.2949174 0.3194178), wk = 0.0062500 k( 162) = ( -0.5000000 -0.2949174 0.4569191), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0062500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0062500 k( 7) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0062500 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0062500 k( 10) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0062500 k( 12) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0062500 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0062500 k( 14) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 15) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0062500 k( 16) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0062500 k( 17) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0062500 k( 18) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0062500 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 20) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 21) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0062500 k( 22) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0062500 k( 24) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0062500 k( 25) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0062500 k( 27) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0062500 k( 28) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0062500 k( 29) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0062500 k( 30) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0062500 k( 31) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0062500 k( 32) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0062500 k( 33) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0062500 k( 34) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0062500 k( 35) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0062500 k( 36) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0062500 k( 37) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 39) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 41) = ( 0.1250000 0.3750000 -0.2000000), wk = 0.0062500 k( 42) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0062500 k( 43) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0062500 k( 44) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0062500 k( 45) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0062500 k( 46) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0062500 k( 47) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0062500 k( 48) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0062500 k( 49) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0062500 k( 50) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0062500 k( 51) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0062500 k( 52) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0062500 k( 53) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0062500 k( 54) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0062500 k( 55) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0062500 k( 56) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0062500 k( 57) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0062500 k( 58) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 59) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 60) = ( 0.1250000 -0.1250000 -0.4000000), wk = 0.0062500 k( 61) = ( 0.1250000 -0.1250000 -0.2000000), wk = 0.0062500 k( 62) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0062500 k( 63) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0062500 k( 64) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0062500 k( 65) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0062500 k( 66) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0062500 k( 67) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0062500 k( 68) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0062500 k( 69) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0062500 k( 70) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0062500 k( 71) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0062500 k( 72) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 73) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 74) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0062500 k( 75) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 76) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0062500 k( 77) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0062500 k( 78) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0062500 k( 79) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0062500 k( 80) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0062500 k( 81) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0062500 k( 82) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0062500 k( 83) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0062500 k( 84) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0062500 k( 85) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0062500 k( 86) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0062500 k( 87) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0062500 k( 88) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0062500 k( 89) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0062500 k( 90) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0062500 k( 91) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0062500 k( 92) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0062500 k( 93) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 94) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 95) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0062500 k( 96) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0062500 k( 97) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0062500 k( 98) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0062500 k( 99) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0062500 k( 100) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0062500 k( 101) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0062500 k( 102) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0062500 k( 103) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0062500 k( 104) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0062500 k( 105) = ( 0.3750000 -0.0000000 -0.4000000), wk = 0.0062500 k( 106) = ( 0.3750000 -0.0000000 -0.2000000), wk = 0.0062500 k( 107) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0062500 k( 108) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 109) = ( 0.3750000 0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 111) = ( 0.3750000 0.1250000 -0.2000000), wk = 0.0062500 k( 112) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0062500 k( 113) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0062500 k( 114) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0062500 k( 115) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0062500 k( 116) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0062500 k( 117) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0062500 k( 118) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0062500 k( 119) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0062500 k( 120) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0062500 k( 121) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0062500 k( 122) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0062500 k( 123) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0062500 k( 124) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0062500 k( 125) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0062500 k( 126) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0062500 k( 127) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0062500 k( 128) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 129) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 130) = ( 0.3750000 -0.3750000 -0.4000000), wk = 0.0062500 k( 131) = ( 0.3750000 -0.3750000 -0.2000000), wk = 0.0062500 k( 132) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0062500 k( 133) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0062500 k( 135) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0062500 k( 136) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0062500 k( 137) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0062500 k( 138) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0062500 k( 139) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0062500 k( 140) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0062500 k( 141) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0062500 k( 142) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0031250 k( 143) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0062500 k( 144) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0062500 k( 145) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0062500 k( 146) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0062500 k( 147) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0062500 k( 148) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0062500 k( 149) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0062500 k( 150) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0062500 k( 151) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0062500 k( 152) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0062500 k( 153) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0062500 k( 154) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0062500 k( 155) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0062500 k( 156) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0062500 k( 157) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0062500 k( 158) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0062500 k( 159) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0062500 k( 160) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 161) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 162) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 42261 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 320, 26) NL pseudopotentials 0.14 Mb ( 160, 56) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1173) G-vector shells 0.01 Mb ( 1058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 320, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 56, 2, 26) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 17.99537, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 29.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 12.0 secs total energy = -76.07884336 Ry Harris-Foulkes estimate = -76.41849708 Ry estimated scf accuracy < 0.48538853 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 2.3 total cpu time spent up to now is 19.4 secs total energy = -76.15861737 Ry Harris-Foulkes estimate = -76.38950080 Ry estimated scf accuracy < 0.46191314 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 25.6 secs total energy = -76.25961115 Ry Harris-Foulkes estimate = -76.27004467 Ry estimated scf accuracy < 0.02142396 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.9 total cpu time spent up to now is 32.9 secs total energy = -76.26500162 Ry Harris-Foulkes estimate = -76.26526885 Ry estimated scf accuracy < 0.00079654 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-06, avg # of iterations = 3.8 total cpu time spent up to now is 40.8 secs total energy = -76.26516139 Ry Harris-Foulkes estimate = -76.26515435 Ry estimated scf accuracy < 0.00001707 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 47.1 secs total energy = -76.26516445 Ry Harris-Foulkes estimate = -76.26516411 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.2 total cpu time spent up to now is 54.2 secs total energy = -76.26516455 Ry Harris-Foulkes estimate = -76.26516454 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 60.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5241 PWs) bands (ev): -41.4760 -41.4760 -20.4324 -20.4324 -16.0511 -16.0511 -4.9295 -4.9295 -3.6994 -3.6994 -3.6385 -3.6385 -1.9767 -1.9767 2.4049 2.4049 2.4816 2.4816 8.2320 8.2320 8.3652 8.3652 8.7534 8.7534 12.0551 12.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1375 ( 5263 PWs) bands (ev): -41.4760 -41.4760 -20.4273 -20.4273 -16.0705 -16.0705 -4.6942 -4.6942 -3.7081 -3.7081 -3.6428 -3.6428 -2.2886 -2.2886 2.4591 2.4591 2.5450 2.5450 8.1015 8.1015 8.4393 8.4393 8.6247 8.6247 12.0460 12.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2750 ( 5284 PWs) bands (ev): -41.4760 -41.4760 -20.4190 -20.4190 -16.1018 -16.1018 -4.1245 -4.1245 -3.7218 -3.7218 -3.6015 -3.6015 -3.0242 -3.0242 2.5448 2.5448 2.6514 2.6514 8.0815 8.0815 8.3189 8.3189 8.4173 8.4173 12.5621 12.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428-0.0227 ( 5259 PWs) bands (ev): -41.4751 -41.4751 -20.4015 -20.4015 -16.0339 -16.0339 -4.8735 -4.8735 -3.8667 -3.8667 -3.6917 -3.6917 -1.9770 -1.9770 2.1650 2.1650 2.3496 2.3496 8.1279 8.1279 8.4939 8.4939 8.9417 8.9417 12.4295 12.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.1148 ( 5262 PWs) bands (ev): -41.4751 -41.4751 -20.3981 -20.3981 -16.0462 -16.0462 -4.7696 -4.7696 -3.8406 -3.8406 -3.6979 -3.6979 -2.1473 -2.1473 2.1522 2.1522 2.4742 2.4742 7.9091 7.9091 8.3893 8.3893 9.0718 9.0718 12.2579 12.2579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.2523 ( 5277 PWs) bands (ev): -41.4751 -41.4751 -20.3897 -20.3897 -16.0774 -16.0774 -4.3088 -4.3088 -3.8446 -3.8446 -3.6405 -3.6405 -2.8215 -2.8215 2.3054 2.3054 2.5800 2.5800 7.7958 7.7958 8.1888 8.1888 8.9721 8.9721 12.6234 12.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428-0.2977 ( 5260 PWs) bands (ev): -41.4751 -41.4751 -20.3879 -20.3879 -16.0845 -16.0845 -3.9937 -3.9937 -3.9414 -3.9414 -3.5982 -3.5982 -3.1347 -3.1347 2.4127 2.4127 2.5231 2.5231 7.8072 7.8072 8.2810 8.2810 8.8252 8.8252 12.8572 12.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428-0.1602 ( 5259 PWs) bands (ev): -41.4751 -41.4751 -20.3953 -20.3953 -16.0577 -16.0577 -4.5254 -4.5254 -3.9194 -3.9194 -3.6921 -3.6921 -2.4075 -2.4075 2.3011 2.3011 2.4038 2.4038 8.0078 8.0078 8.4805 8.4805 8.8383 8.8383 12.3737 12.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0455 ( 5266 PWs) bands (ev): -41.4730 -41.4730 -20.3258 -20.3258 -15.9922 -15.9922 -4.8295 -4.8295 -4.1557 -4.1557 -3.7862 -3.7862 -1.9865 -1.9865 1.5227 1.5227 2.1530 2.1530 7.6531 7.6531 8.5030 8.5030 9.8733 9.8733 13.2187 13.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.0920 ( 5264 PWs) bands (ev): -41.4730 -41.4730 -20.3237 -20.3237 -15.9985 -15.9985 -4.8606 -4.8606 -4.0607 -4.0607 -3.8087 -3.8087 -2.0314 -2.0314 1.4414 1.4414 2.3372 2.3372 7.6267 7.6267 8.1590 8.1590 10.1137 10.1137 12.8530 12.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.2295 ( 5277 PWs) bands (ev): -41.4730 -41.4730 -20.3161 -20.3161 -16.0252 -16.0252 -4.6559 -4.6559 -3.9396 -3.9396 -3.7395 -3.7395 -2.6033 -2.6033 1.6317 1.6317 2.5152 2.5152 7.3857 7.3857 7.9100 7.9100 10.1311 10.1311 12.8636 12.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.3205 ( 5282 PWs) bands (ev): -41.4730 -41.4730 -20.3135 -20.3135 -16.0354 -16.0354 -4.5297 -4.5297 -3.8905 -3.8905 -3.4167 -3.4167 -3.2088 -3.2088 1.8679 1.8679 2.4145 2.4145 7.2148 7.2148 8.0545 8.0545 9.9686 9.9686 13.2822 13.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.1830 ( 5278 PWs) bands (ev): -41.4730 -41.4730 -20.3195 -20.3195 -16.0150 -16.0150 -4.5764 -4.5764 -4.0901 -4.0901 -3.7780 -3.7780 -2.4943 -2.4943 1.7894 1.7894 2.2007 2.2007 7.3518 7.3518 8.4735 8.4735 9.8568 9.8568 12.9505 12.9505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285-0.0682 ( 5282 PWs) bands (ev): -41.4709 -41.4709 -20.2482 -20.2482 -15.9501 -15.9501 -5.0451 -5.0451 -4.1069 -4.1069 -3.8764 -3.8764 -2.0224 -2.0224 0.9367 0.9367 1.9698 1.9698 7.1004 7.1004 8.5278 8.5278 10.6451 10.6451 13.5333 13.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.0693 ( 5276 PWs) bands (ev): -41.4709 -41.4709 -20.2462 -20.2462 -15.9553 -15.9553 -5.0972 -5.0972 -3.9962 -3.9962 -3.9011 -3.9011 -2.0631 -2.0631 0.8768 0.8768 2.1591 2.1591 7.1260 7.1260 8.0906 8.0906 11.0520 11.0520 13.5458 13.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.2068 ( 5286 PWs) bands (ev): -41.4709 -41.4709 -20.2400 -20.2400 -15.9754 -15.9754 -5.0510 -5.0510 -3.9623 -3.9623 -3.6836 -3.6836 -2.5142 -2.5142 1.0209 1.0209 2.4153 2.4153 6.9536 6.9536 7.6942 7.6942 11.3153 11.3153 13.1709 13.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285-0.3432 ( 5288 PWs) bands (ev): -41.4709 -41.4709 -20.2381 -20.2381 -15.9827 -15.9827 -5.0045 -5.0045 -3.9535 -3.9535 -3.3194 -3.3194 -3.0457 -3.0457 1.2396 1.2396 2.3463 2.3463 6.7807 6.7807 7.7905 7.7905 11.1063 11.1063 13.5415 13.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285-0.2057 ( 5272 PWs) bands (ev): -41.4709 -41.4709 -20.2432 -20.2432 -15.9671 -15.9671 -4.9948 -4.9948 -3.9361 -3.9361 -3.8098 -3.8098 -2.4937 -2.4937 1.1977 1.1977 2.0696 2.0696 6.8433 6.8433 8.3276 8.3276 10.7824 10.7824 13.3516 13.3516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5713 0.0910 ( 5300 PWs) bands (ev): -41.4700 -41.4700 -20.2155 -20.2155 -15.9326 -15.9326 -5.1810 -5.1810 -4.0112 -4.0112 -3.9147 -3.9147 -2.0524 -2.0524 0.7088 0.7088 1.8977 1.8977 6.8682 6.8682 8.5354 8.5354 10.8098 10.8098 13.5341 13.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5713 0.2285 ( 5285 PWs) bands (ev): -41.4700 -41.4700 -20.2123 -20.2123 -15.9422 -15.9422 -5.1983 -5.1983 -3.9493 -3.9493 -3.8145 -3.8145 -2.2990 -2.2990 0.8141 0.8141 2.0516 2.0516 6.7711 6.7711 8.1698 8.1698 11.1467 11.1467 13.5294 13.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5713 0.3660 ( 5279 PWs) bands (ev): -41.4700 -41.4700 -20.2071 -20.2071 -15.9577 -15.9577 -5.2011 -5.2011 -3.9898 -3.9898 -3.4855 -3.4855 -2.6849 -2.6849 0.8720 0.8720 2.3449 2.3449 6.7007 6.7007 7.6484 7.6484 11.5901 11.5901 13.6439 13.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0691-0.0227 ( 5259 PWs) bands (ev): -41.4751 -41.4751 -20.4015 -20.4015 -16.0339 -16.0339 -4.8735 -4.8735 -3.8667 -3.8667 -3.6917 -3.6917 -1.9770 -1.9770 2.1650 2.1650 2.3496 2.3496 8.1279 8.1279 8.4939 8.4939 8.9417 8.9417 12.4295 12.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0691 0.1148 ( 5262 PWs) bands (ev): -41.4751 -41.4751 -20.3981 -20.3981 -16.0462 -16.0462 -4.7696 -4.7696 -3.8406 -3.8406 -3.6979 -3.6979 -2.1473 -2.1473 2.1522 2.1522 2.4742 2.4742 7.9091 7.9091 8.3893 8.3893 9.0718 9.0718 12.2579 12.2579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0691 0.2523 ( 5277 PWs) bands (ev): -41.4751 -41.4751 -20.3897 -20.3897 -16.0774 -16.0774 -4.3088 -4.3088 -3.8446 -3.8446 -3.6405 -3.6405 -2.8215 -2.8215 2.3054 2.3054 2.5800 2.5800 7.7958 7.7958 8.1888 8.1888 8.9721 8.9721 12.6234 12.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0691-0.2977 ( 5260 PWs) bands (ev): -41.4751 -41.4751 -20.3879 -20.3879 -16.0845 -16.0845 -3.9937 -3.9937 -3.9414 -3.9414 -3.5982 -3.5982 -3.1347 -3.1347 2.4127 2.4127 2.5231 2.5231 7.8072 7.8072 8.2810 8.2810 8.8252 8.8252 12.8572 12.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0691-0.1602 ( 5259 PWs) bands (ev): -41.4751 -41.4751 -20.3953 -20.3953 -16.0577 -16.0577 -4.5254 -4.5254 -3.9194 -3.9194 -3.6921 -3.6921 -2.4075 -2.4075 2.3011 2.3011 2.4038 2.4038 8.0078 8.0078 8.4805 8.4805 8.8383 8.8383 12.3737 12.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0737-0.0455 ( 5273 PWs) bands (ev): -41.4751 -41.4751 -20.3979 -20.3979 -16.0364 -16.0364 -4.8358 -4.8358 -3.8291 -3.8291 -3.7606 -3.7606 -2.0181 -2.0181 2.0883 2.0883 2.4672 2.4672 8.0997 8.0997 8.5694 8.5694 8.9684 8.9684 12.3515 12.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0737 0.0920 ( 5281 PWs) bands (ev): -41.4751 -41.4751 -20.3965 -20.3965 -16.0407 -16.0407 -4.8521 -4.8521 -3.8036 -3.8036 -3.7452 -3.7452 -2.0362 -2.0362 2.2473 2.2473 2.3674 2.3674 7.7031 7.7031 8.7896 8.7896 8.9501 8.9501 12.2051 12.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0737 0.2295 ( 5279 PWs) bands (ev): -41.4750 -41.4750 -20.3883 -20.3883 -16.0714 -16.0714 -4.4598 -4.4598 -3.7600 -3.7600 -3.7417 -3.7417 -2.6301 -2.6301 2.4084 2.4084 2.4559 2.4559 7.5369 7.5369 8.6039 8.6039 8.8695 8.8695 12.4836 12.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0737-0.3205 ( 5275 PWs) bands (ev): -41.4750 -41.4750 -20.3846 -20.3846 -16.0860 -16.0860 -4.0428 -4.0428 -3.7807 -3.7807 -3.6296 -3.6296 -3.2369 -3.2369 2.3362 2.3362 2.6179 2.6179 7.8268 7.8268 8.2698 8.2698 8.8370 8.8370 12.9043 12.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0737-0.1830 ( 5275 PWs) bands (ev): -41.4750 -41.4750 -20.3905 -20.3905 -16.0645 -16.0645 -4.3640 -4.3640 -3.8935 -3.8935 -3.7822 -3.7822 -2.5625 -2.5625 2.1427 2.1427 2.6258 2.6258 8.1904 8.1904 8.2499 8.2499 8.9130 8.9130 12.4144 12.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2166-0.0682 ( 5289 PWs) bands (ev): -41.4735 -41.4735 -20.3417 -20.3417 -16.0090 -16.0090 -4.7506 -4.7506 -4.0767 -4.0767 -3.8338 -3.8338 -2.0633 -2.0633 1.6723 1.6723 2.3124 2.3124 7.8828 7.8828 8.4202 8.4202 9.6973 9.6973 12.8967 12.8967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2166 0.0693 ( 5277 PWs) bands (ev): -41.4735 -41.4735 -20.3421 -20.3421 -16.0065 -16.0065 -4.8751 -4.8751 -4.0288 -4.0288 -3.8320 -3.8320 -1.9315 -1.9315 1.7199 1.7199 2.2739 2.2739 7.6014 7.6014 8.5202 8.5202 9.7320 9.7320 12.6603 12.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2166 0.2068 ( 5278 PWs) bands (ev): -41.4735 -41.4735 -20.3350 -20.3350 -16.0321 -16.0321 -4.6405 -4.6405 -3.9400 -3.9400 -3.8377 -3.8377 -2.4003 -2.4003 1.8937 1.8937 2.4096 2.4096 7.2748 7.2748 8.4038 8.4038 9.7040 9.7040 12.6111 12.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2166-0.3432 ( 5278 PWs) bands (ev): -41.4735 -41.4735 -20.3302 -20.3302 -16.0503 -16.0503 -4.3870 -4.3870 -3.8737 -3.8737 -3.5431 -3.5431 -3.1601 -3.1601 2.0318 2.0318 2.4429 2.4429 7.4191 7.4191 8.1313 8.1313 9.6336 9.6336 13.1209 13.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2166-0.2057 ( 5276 PWs) bands (ev): -41.4735 -41.4735 -20.3345 -20.3345 -16.0362 -16.0362 -4.3817 -4.3817 -3.9783 -3.9783 -3.8549 -3.8549 -2.6939 -2.6939 1.8317 1.8317 2.4558 2.4558 7.6228 7.6228 8.3215 8.3215 9.6609 9.6609 12.8606 12.8606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3594-0.0910 ( 5288 PWs) bands (ev): -41.4714 -41.4714 -20.2645 -20.2645 -15.9676 -15.9676 -4.8774 -4.8774 -4.1240 -4.1240 -3.9311 -3.9311 -2.1174 -2.1174 1.1744 1.1744 2.0215 2.0215 7.3296 7.3296 8.3720 8.3720 10.7490 10.7490 13.2578 13.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3594 0.0465 ( 5284 PWs) bands (ev): -41.4714 -41.4714 -20.2652 -20.2652 -15.9632 -15.9632 -4.9837 -4.9837 -4.1152 -4.1152 -3.9588 -3.9588 -1.9091 -1.9091 1.1034 1.1034 2.0769 2.0769 7.3762 7.3762 8.1269 8.1269 10.8925 10.8925 13.3009 13.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3594 0.1840 ( 5287 PWs) bands (ev): -41.4714 -41.4714 -20.2595 -20.2595 -15.9820 -15.9820 -4.9197 -4.9197 -4.0150 -4.0150 -3.9138 -3.9138 -2.2549 -2.2549 1.2490 1.2490 2.2867 2.2867 7.0234 7.0234 7.9661 7.9661 11.0368 11.0368 12.9100 12.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3594-0.3660 ( 5300 PWs) bands (ev): -41.4714 -41.4714 -20.2553 -20.2553 -15.9979 -15.9979 -4.8222 -4.8222 -4.0092 -4.0092 -3.4804 -3.4804 -2.9585 -2.9585 1.4933 1.4933 2.2665 2.2665 6.9749 6.9749 7.8375 7.8375 10.9433 10.9433 13.1745 13.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3594-0.2285 ( 5296 PWs) bands (ev): -41.4714 -41.4714 -20.2584 -20.2584 -15.9890 -15.9890 -4.7969 -4.7969 -3.9912 -3.9912 -3.6859 -3.6859 -2.7711 -2.7711 1.4373 1.4373 2.1305 2.1305 7.0298 7.0298 8.1999 8.1999 10.8281 10.8281 13.1771 13.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6404 0.0682 ( 5289 PWs) bands (ev): -41.4699 -41.4699 -20.2115 -20.2115 -15.9362 -15.9362 -5.0820 -5.0820 -4.1428 -4.1428 -3.8538 -3.8538 -2.1568 -2.1568 0.8507 0.8507 1.7936 1.7936 6.9314 6.9314 8.3175 8.3175 11.2951 11.2951 13.6003 13.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6404 0.2057 ( 5288 PWs) bands (ev): -41.4699 -41.4699 -20.2109 -20.2109 -15.9363 -15.9363 -5.1188 -5.1188 -4.1498 -4.1498 -3.8815 -3.8815 -2.0646 -2.0646 0.8229 0.8229 1.8977 1.8977 7.0060 7.0060 7.9813 7.9813 11.5379 11.5379 13.3267 13.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6404 0.3432 ( 5291 PWs) bands (ev): -41.4699 -41.4699 -20.2062 -20.2062 -15.9505 -15.9505 -5.1202 -5.1202 -4.1312 -4.1312 -3.7262 -3.7262 -2.3523 -2.3523 0.9151 0.9151 2.1705 2.1705 6.8294 6.8294 7.5964 7.5964 12.0224 12.0224 13.1560 13.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6404-0.2068 ( 5293 PWs) bands (ev): -41.4699 -41.4699 -20.2038 -20.2038 -15.9592 -15.9592 -5.0950 -5.0950 -4.1254 -4.1254 -3.4345 -3.4345 -2.7669 -2.7669 1.0290 1.0290 2.1870 2.1870 6.7620 6.7620 7.5668 7.5668 11.9572 11.9572 13.3105 13.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6404-0.0693 ( 5297 PWs) bands (ev): -41.4699 -41.4699 -20.2071 -20.2071 -15.9503 -15.9503 -5.0853 -5.0853 -4.0994 -4.0994 -3.5646 -3.5646 -2.6411 -2.6411 1.0474 1.0474 1.9303 1.9303 6.7593 6.7593 8.0199 8.0199 11.5798 11.5798 13.5291 13.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4976 0.0455 ( 5293 PWs) bands (ev): -41.4700 -41.4700 -20.2154 -20.2154 -15.9334 -15.9334 -5.0921 -5.0921 -4.1469 -4.1469 -3.8620 -3.8620 -2.0962 -2.0962 0.8456 0.8456 1.7481 1.7481 6.9405 6.9405 8.2978 8.2978 11.2897 11.2897 13.6034 13.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4976 0.1830 ( 5290 PWs) bands (ev): -41.4700 -41.4700 -20.2127 -20.2127 -15.9417 -15.9417 -5.0619 -5.0619 -4.1764 -4.1764 -3.7734 -3.7734 -2.2816 -2.2816 0.9832 0.9832 1.8479 1.8479 6.8694 6.8694 8.0255 8.0255 11.4473 11.4473 13.3467 13.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4976 0.3205 ( 5295 PWs) bands (ev): -41.4700 -41.4700 -20.2077 -20.2077 -15.9566 -15.9566 -5.0671 -5.0671 -4.1548 -4.1548 -3.5043 -3.5043 -2.6931 -2.6931 1.0781 1.0781 2.1413 2.1413 6.7557 6.7557 7.5348 7.5348 11.8709 11.8710 13.5539 13.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4976-0.2295 ( 5288 PWs) bands (ev): -41.4700 -41.4700 -20.2074 -20.2074 -15.9575 -15.9575 -5.0831 -5.0831 -4.1462 -4.1462 -3.4867 -3.4867 -2.6745 -2.6745 0.9683 0.9683 2.2166 2.2166 6.8558 6.8558 7.4474 7.4474 12.0317 12.0317 13.3889 13.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4976-0.0920 ( 5288 PWs) bands (ev): -41.4700 -41.4700 -20.2122 -20.2122 -15.9432 -15.9432 -5.1130 -5.1130 -4.1039 -4.1039 -3.7370 -3.7370 -2.3265 -2.3265 0.8809 0.8809 1.9475 1.9475 6.9099 6.9099 7.9194 7.9194 11.6852 11.6852 13.5312 13.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3548 0.0227 ( 5271 PWs) bands (ev): -41.4716 -41.4716 -20.2738 -20.2738 -15.9612 -15.9612 -4.9357 -4.9357 -4.1001 -4.1001 -3.9354 -3.9354 -1.9903 -1.9903 1.1724 1.1724 1.9131 1.9131 7.3282 7.3282 8.3179 8.3179 10.7221 10.7221 13.5620 13.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3548 0.1602 ( 5274 PWs) bands (ev): -41.4716 -41.4716 -20.2693 -20.2693 -15.9763 -15.9763 -4.8137 -4.8137 -4.1456 -4.1456 -3.8178 -3.8178 -2.3276 -2.3276 1.3804 1.3804 1.9925 1.9925 7.1587 7.1587 8.1347 8.1347 10.8149 10.8149 13.1382 13.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3548 0.2977 ( 5288 PWs) bands (ev): -41.4716 -41.4716 -20.2632 -20.2632 -15.9966 -15.9966 -4.7574 -4.7574 -4.0822 -4.0822 -3.4494 -3.4494 -2.9696 -2.9696 1.5435 1.5435 2.2294 2.2294 6.9666 6.9666 7.7272 7.7272 10.9934 10.9934 13.3912 13.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3548-0.2523 ( 5288 PWs) bands (ev): -41.4716 -41.4716 -20.2638 -20.2638 -15.9940 -15.9940 -4.7963 -4.7963 -4.0741 -4.0741 -3.5852 -3.5852 -2.7531 -2.7531 1.3855 1.3855 2.3196 2.3196 7.1379 7.1379 7.5849 7.5849 11.1019 11.1019 13.1883 13.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3548-0.1148 ( 5270 PWs) bands (ev): -41.4716 -41.4716 -20.2704 -20.2704 -15.9721 -15.9721 -4.9106 -4.9106 -4.0347 -4.0347 -3.9100 -3.9100 -2.1756 -2.1756 1.1711 1.1711 2.1138 2.1138 7.3237 7.3237 7.9587 7.9587 10.9802 10.9802 13.2222 13.2223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2119 0.0000 ( 5266 PWs) bands (ev): -41.4737 -41.4737 -20.3507 -20.3507 -16.0029 -16.0029 -4.8490 -4.8490 -4.0385 -4.0385 -3.7976 -3.7976 -1.9548 -1.9548 1.7143 1.7143 2.1711 2.1711 7.8557 7.8557 8.3493 8.3493 9.6729 9.6729 13.0490 13.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2119 0.1375 ( 5262 PWs) bands (ev): -41.4737 -41.4737 -20.3461 -20.3461 -16.0196 -16.0196 -4.6653 -4.6653 -4.0547 -4.0547 -3.7757 -3.7757 -2.2501 -2.2501 1.8061 1.8061 2.2839 2.2839 7.7341 7.7341 8.1693 8.1693 9.7561 9.7561 12.6887 12.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2119 0.2750 ( 5271 PWs) bands (ev): -41.4737 -41.4737 -20.3385 -20.3385 -16.0466 -16.0466 -4.3635 -4.3635 -3.9992 -3.9992 -3.6041 -3.6041 -2.9438 -2.9438 2.0098 2.0098 2.4231 2.4231 7.4717 7.4717 7.9585 7.9585 9.7533 9.7533 13.0098 13.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2119-0.2750 ( 5271 PWs) bands (ev): -41.4737 -41.4737 -20.3385 -20.3385 -16.0466 -16.0466 -4.3635 -4.3635 -3.9992 -3.9992 -3.6041 -3.6041 -2.9438 -2.9438 2.0098 2.0098 2.4231 2.4231 7.4717 7.4717 7.9585 7.9585 9.7533 9.7533 13.0098 13.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2119-0.1375 ( 5262 PWs) bands (ev): -41.4737 -41.4737 -20.3461 -20.3461 -16.0196 -16.0196 -4.6653 -4.6653 -4.0547 -4.0547 -3.7757 -3.7757 -2.2501 -2.2501 1.8061 1.8061 2.2839 2.2839 7.7341 7.7341 8.1693 8.1693 9.7561 9.7561 12.6887 12.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1382-0.0455 ( 5266 PWs) bands (ev): -41.4730 -41.4730 -20.3258 -20.3258 -15.9922 -15.9922 -4.8295 -4.8295 -4.1557 -4.1557 -3.7862 -3.7862 -1.9865 -1.9865 1.5227 1.5227 2.1530 2.1530 7.6531 7.6531 8.5030 8.5030 9.8733 9.8733 13.2187 13.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1382 0.0920 ( 5264 PWs) bands (ev): -41.4730 -41.4730 -20.3237 -20.3237 -15.9985 -15.9985 -4.8606 -4.8606 -4.0607 -4.0607 -3.8087 -3.8087 -2.0314 -2.0314 1.4414 1.4414 2.3372 2.3372 7.6267 7.6267 8.1590 8.1590 10.1137 10.1137 12.8530 12.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1382 0.2295 ( 5277 PWs) bands (ev): -41.4730 -41.4730 -20.3161 -20.3161 -16.0252 -16.0252 -4.6559 -4.6559 -3.9396 -3.9396 -3.7395 -3.7395 -2.6033 -2.6033 1.6317 1.6317 2.5152 2.5152 7.3857 7.3857 7.9100 7.9100 10.1311 10.1311 12.8636 12.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1382-0.3205 ( 5282 PWs) bands (ev): -41.4730 -41.4730 -20.3135 -20.3135 -16.0354 -16.0354 -4.5297 -4.5297 -3.8905 -3.8905 -3.4167 -3.4167 -3.2088 -3.2088 1.8679 1.8679 2.4145 2.4145 7.2148 7.2148 8.0545 8.0545 9.9686 9.9686 13.2822 13.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1382-0.1830 ( 5278 PWs) bands (ev): -41.4730 -41.4730 -20.3195 -20.3195 -16.0150 -16.0150 -4.5764 -4.5764 -4.0901 -4.0901 -3.7780 -3.7780 -2.4943 -2.4943 1.7894 1.7894 2.2007 2.2007 7.3518 7.3518 8.4735 8.4735 9.8568 9.8568 12.9505 12.9505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046-0.0682 ( 5289 PWs) bands (ev): -41.4735 -41.4735 -20.3417 -20.3417 -16.0090 -16.0090 -4.7506 -4.7506 -4.0767 -4.0767 -3.8338 -3.8338 -2.0633 -2.0633 1.6723 1.6723 2.3124 2.3124 7.8828 7.8828 8.4202 8.4202 9.6973 9.6973 12.8967 12.8967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046 0.0693 ( 5277 PWs) bands (ev): -41.4735 -41.4735 -20.3421 -20.3421 -16.0065 -16.0065 -4.8751 -4.8751 -4.0288 -4.0288 -3.8320 -3.8320 -1.9315 -1.9315 1.7199 1.7199 2.2739 2.2739 7.6014 7.6014 8.5202 8.5202 9.7320 9.7320 12.6603 12.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0046 0.2068 ( 5278 PWs) bands (ev): -41.4735 -41.4735 -20.3350 -20.3350 -16.0321 -16.0321 -4.6405 -4.6405 -3.9400 -3.9400 -3.8377 -3.8377 -2.4003 -2.4003 1.8937 1.8937 2.4096 2.4096 7.2748 7.2748 8.4038 8.4038 9.7040 9.7040 12.6111 12.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046-0.3432 ( 5278 PWs) bands (ev): -41.4735 -41.4735 -20.3302 -20.3302 -16.0503 -16.0503 -4.3870 -4.3870 -3.8737 -3.8737 -3.5431 -3.5431 -3.1601 -3.1601 2.0318 2.0318 2.4429 2.4429 7.4191 7.4191 8.1313 8.1313 9.6336 9.6336 13.1209 13.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046-0.2057 ( 5276 PWs) bands (ev): -41.4735 -41.4735 -20.3345 -20.3345 -16.0362 -16.0362 -4.3817 -4.3817 -3.9783 -3.9783 -3.8549 -3.8549 -2.6939 -2.6939 1.8317 1.8317 2.4558 2.4558 7.6228 7.6228 8.3215 8.3215 9.6609 9.6609 12.8606 12.8606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475-0.0910 ( 5289 PWs) bands (ev): -41.4727 -41.4727 -20.3126 -20.3126 -16.0022 -16.0022 -4.7336 -4.7336 -4.0613 -4.0613 -3.9082 -3.9082 -2.1692 -2.1692 1.3937 1.3937 2.4417 2.4417 7.9433 7.9433 8.1322 8.1322 10.0527 10.0527 12.8080 12.8080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 0.0465 ( 5295 PWs) bands (ev): -41.4727 -41.4727 -20.3151 -20.3151 -15.9915 -15.9915 -4.9125 -4.9125 -4.1162 -4.1162 -3.8723 -3.8723 -1.8689 -1.8689 1.5675 1.5675 2.1953 2.1953 7.4850 7.4850 8.6572 8.6572 9.8726 9.8726 12.8187 12.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 0.1840 ( 5276 PWs) bands (ev): -41.4727 -41.4727 -20.3097 -20.3097 -16.0106 -16.0106 -4.7644 -4.7644 -4.0765 -4.0765 -3.8657 -3.8657 -2.1830 -2.1830 1.8807 1.8807 2.1582 2.1582 7.0459 7.0459 8.7408 8.7408 9.7840 9.7840 12.5172 12.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475-0.3660 ( 5271 PWs) bands (ev): -41.4727 -41.4727 -20.3038 -20.3038 -16.0330 -16.0330 -4.5452 -4.5452 -3.8979 -3.8979 -3.7033 -3.7033 -2.9157 -2.9157 1.8813 1.8813 2.3756 2.3756 7.2058 7.2058 8.2625 8.2625 9.8526 9.8526 12.9332 12.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1475-0.2285 ( 5291 PWs) bands (ev): -41.4727 -41.4727 -20.3056 -20.3056 -16.0278 -16.0278 -4.4994 -4.4994 -3.9237 -3.9237 -3.7464 -3.7464 -2.8824 -2.8824 1.5737 1.5737 2.5648 2.5648 7.7832 7.7832 7.8905 7.8905 10.0132 10.0132 12.9019 12.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2903-0.1137 ( 5291 PWs) bands (ev): -41.4711 -41.4711 -20.2547 -20.2547 -15.9758 -15.9758 -4.8466 -4.8466 -4.0744 -4.0744 -3.9150 -3.9150 -2.2922 -2.2922 1.0611 1.0611 2.2586 2.2586 7.5493 7.5493 8.0078 8.0078 10.9487 10.9487 12.8771 12.8772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2903 0.0238 ( 5282 PWs) bands (ev): -41.4711 -41.4711 -20.2579 -20.2579 -15.9624 -15.9624 -4.9751 -4.9751 -4.1151 -4.1151 -4.0351 -4.0351 -1.8730 -1.8730 1.1690 1.1690 2.0301 2.0301 7.3588 7.3588 8.2927 8.2927 10.7061 10.7061 13.1361 13.1361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2903 0.1613 ( 5286 PWs) bands (ev): -41.4711 -41.4711 -20.2545 -20.2545 -15.9733 -15.9733 -4.9258 -4.9258 -4.1297 -4.1297 -4.0041 -4.0041 -2.0219 -2.0219 1.4452 1.4452 2.0089 2.0089 6.8678 6.8678 8.4572 8.4572 10.6261 10.6261 12.7693 12.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2903-0.3887 ( 5293 PWs) bands (ev): -41.4711 -41.4711 -20.2492 -20.2492 -15.9933 -15.9933 -4.8084 -4.8084 -4.0498 -4.0498 -3.7559 -3.7559 -2.6498 -2.6498 1.5783 1.5783 2.1271 2.1271 6.9085 6.9085 8.1044 8.1044 10.7254 10.7254 12.8843 12.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2903-0.2512 ( 5286 PWs) bands (ev): -41.4711 -41.4711 -20.2493 -20.2493 -15.9949 -15.9949 -4.7662 -4.7662 -4.0730 -4.0730 -3.4116 -3.4116 -3.0426 -3.0426 1.3063 1.3063 2.3214 2.3214 7.3096 7.3096 7.8442 7.8442 10.9116 10.9116 13.0312 13.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7095 0.0455 ( 5296 PWs) bands (ev): -41.4697 -41.4697 -20.2016 -20.2016 -15.9449 -15.9449 -4.9275 -4.9275 -4.3468 -4.3468 -3.6745 -3.6745 -2.4058 -2.4058 0.9185 0.9185 1.8369 1.8369 7.1168 7.1168 7.9066 7.9066 12.1583 12.1583 13.0438 13.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7095 0.1830 ( 5278 PWs) bands (ev): -41.4697 -41.4697 -20.2035 -20.2035 -15.9361 -15.9361 -4.9953 -4.9953 -4.3247 -4.3247 -3.9193 -3.9193 -2.0156 -2.0156 0.9697 0.9697 1.7165 1.7165 7.2379 7.2379 7.7812 7.7812 11.8548 11.8548 13.1790 13.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7095 0.3205 ( 5287 PWs) bands (ev): -41.4697 -41.4697 -20.2013 -20.2013 -15.9419 -15.9419 -4.9990 -4.9990 -4.3194 -4.3194 -3.9388 -3.9388 -2.0515 -2.0515 1.1319 1.1319 1.8032 1.8032 6.8079 6.8079 7.8489 7.8489 11.8565 11.8565 13.3792 13.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7095-0.2295 ( 5297 PWs) bands (ev): -41.4697 -41.4697 -20.1979 -20.1979 -15.9542 -15.9542 -4.9466 -4.9466 -4.3273 -4.3273 -3.6919 -3.6919 -2.4734 -2.4734 1.2796 1.2796 1.8426 1.8426 6.7819 6.7819 7.6897 7.6897 12.0273 12.0273 13.0844 13.0844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7095-0.0920 ( 5296 PWs) bands (ev): -41.4697 -41.4697 -20.1981 -20.1981 -15.9561 -15.9561 -4.9173 -4.9173 -4.3335 -4.3335 -3.3061 -3.3061 -2.9210 -2.9210 1.1742 1.1742 1.8472 1.8472 6.9983 6.9983 7.6712 7.6712 12.2780 12.2780 13.0708 13.0708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5667 0.0227 ( 5299 PWs) bands (ev): -41.4692 -41.4692 -20.1851 -20.1851 -15.9276 -15.9276 -4.9301 -4.9301 -4.4937 -4.4937 -3.6222 -3.6222 -2.3598 -2.3598 1.0299 1.0299 1.4267 1.4267 6.9227 6.9227 7.9212 7.9212 12.4355 12.4355 13.5918 13.5918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5667 0.1602 ( 5304 PWs) bands (ev): -41.4692 -41.4692 -20.1846 -20.1846 -15.9279 -15.9279 -4.9188 -4.9188 -4.5265 -4.5265 -3.7126 -3.7126 -2.2450 -2.2450 1.0664 1.0664 1.4776 1.4776 7.0716 7.0716 7.5968 7.5968 12.4192 12.4192 13.2853 13.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5667 0.2977 ( 5302 PWs) bands (ev): -41.4692 -41.4692 -20.1819 -20.1819 -15.9348 -15.9348 -4.9291 -4.9291 -4.5192 -4.5192 -3.6926 -3.6926 -2.3378 -2.3378 1.1205 1.1205 1.7279 1.7279 6.8963 6.8963 7.3238 7.3238 12.8539 12.8539 13.1062 13.1062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5667-0.2523 ( 5299 PWs) bands (ev): -41.4692 -41.4692 -20.1807 -20.1807 -15.9388 -15.9388 -4.9230 -4.9230 -4.5163 -4.5163 -3.5869 -3.5869 -2.4818 -2.4818 1.1135 1.1135 1.7816 1.7816 6.9127 6.9127 7.2610 7.2610 12.9778 12.9778 13.2473 13.2473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5667-0.1148 ( 5306 PWs) bands (ev): -41.4692 -41.4692 -20.1828 -20.1828 -15.9343 -15.9343 -4.9356 -4.9356 -4.4882 -4.4882 -3.5140 -3.5140 -2.5381 -2.5381 1.1289 1.1289 1.5289 1.5289 6.9683 6.9683 7.5750 7.5750 12.8380 12.8380 13.4713 13.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4238 0.0000 ( 5294 PWs) bands (ev): -41.4700 -41.4700 -20.2154 -20.2154 -15.9343 -15.9343 -4.9767 -4.9767 -4.2880 -4.2880 -3.8297 -3.8297 -2.1400 -2.1400 1.0582 1.0582 1.5219 1.5219 7.0291 7.0291 8.0844 8.0844 11.8459 11.8459 13.4410 13.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4238 0.1375 ( 5289 PWs) bands (ev): -41.4700 -41.4700 -20.2126 -20.2126 -15.9427 -15.9427 -4.9308 -4.9308 -4.3427 -4.3427 -3.7310 -3.7310 -2.3076 -2.3076 1.0973 1.0973 1.6962 1.6962 7.0550 7.0550 7.7437 7.7437 12.0521 12.0521 13.4531 13.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4238 0.2750 ( 5300 PWs) bands (ev): -41.4700 -41.4700 -20.2080 -20.2080 -15.9565 -15.9565 -4.8805 -4.8805 -4.3798 -4.3798 -3.5039 -3.5039 -2.6839 -2.6839 1.2326 1.2326 1.9543 1.9543 6.9734 6.9734 7.2784 7.2784 12.3916 12.3916 13.3712 13.3712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4238-0.2750 ( 5300 PWs) bands (ev): -41.4700 -41.4700 -20.2080 -20.2080 -15.9565 -15.9565 -4.8805 -4.8805 -4.3798 -4.3798 -3.5039 -3.5039 -2.6839 -2.6839 1.2326 1.2326 1.9543 1.9543 6.9734 6.9734 7.2784 7.2784 12.3916 12.3916 13.3712 13.3712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4238-0.1375 ( 5289 PWs) bands (ev): -41.4700 -41.4700 -20.2126 -20.2126 -15.9427 -15.9427 -4.9308 -4.9308 -4.3427 -4.3427 -3.7310 -3.7310 -2.3076 -2.3076 1.0973 1.0973 1.6962 1.6962 7.0550 7.0550 7.7437 7.7437 12.0521 12.0521 13.4531 13.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2810-0.0227 ( 5271 PWs) bands (ev): -41.4716 -41.4716 -20.2738 -20.2738 -15.9612 -15.9612 -4.9357 -4.9357 -4.1001 -4.1001 -3.9354 -3.9354 -1.9903 -1.9903 1.1724 1.1724 1.9131 1.9131 7.3282 7.3282 8.3179 8.3179 10.7221 10.7221 13.5620 13.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2810 0.1148 ( 5270 PWs) bands (ev): -41.4716 -41.4716 -20.2704 -20.2704 -15.9721 -15.9721 -4.9106 -4.9106 -4.0347 -4.0347 -3.9100 -3.9100 -2.1756 -2.1756 1.1711 1.1711 2.1138 2.1138 7.3237 7.3237 7.9587 7.9587 10.9802 10.9802 13.2223 13.2223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2810 0.2523 ( 5288 PWs) bands (ev): -41.4716 -41.4716 -20.2638 -20.2638 -15.9940 -15.9940 -4.7963 -4.7963 -4.0741 -4.0741 -3.5852 -3.5852 -2.7531 -2.7531 1.3855 1.3855 2.3196 2.3196 7.1379 7.1379 7.5849 7.5849 11.1019 11.1019 13.1883 13.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2810-0.2977 ( 5288 PWs) bands (ev): -41.4716 -41.4716 -20.2632 -20.2632 -15.9966 -15.9966 -4.7574 -4.7574 -4.0822 -4.0822 -3.4494 -3.4494 -2.9696 -2.9696 1.5435 1.5435 2.2294 2.2294 6.9666 6.9666 7.7272 7.7272 10.9934 10.9934 13.3912 13.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2810-0.1602 ( 5274 PWs) bands (ev): -41.4716 -41.4716 -20.2693 -20.2693 -15.9763 -15.9763 -4.8137 -4.8137 -4.1456 -4.1456 -3.8178 -3.8178 -2.3276 -2.3276 1.3804 1.3804 1.9925 1.9925 7.1587 7.1587 8.1347 8.1347 10.8149 10.8149 13.1381 13.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2073-0.0682 ( 5282 PWs) bands (ev): -41.4709 -41.4709 -20.2482 -20.2482 -15.9501 -15.9501 -5.0451 -5.0451 -4.1069 -4.1069 -3.8764 -3.8764 -2.0224 -2.0224 0.9367 0.9367 1.9698 1.9698 7.1004 7.1004 8.5278 8.5278 10.6451 10.6451 13.5333 13.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2073 0.0693 ( 5276 PWs) bands (ev): -41.4709 -41.4709 -20.2462 -20.2462 -15.9553 -15.9553 -5.0972 -5.0972 -3.9962 -3.9962 -3.9011 -3.9011 -2.0631 -2.0631 0.8768 0.8768 2.1591 2.1591 7.1260 7.1260 8.0906 8.0906 11.0520 11.0520 13.5458 13.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2073 0.2068 ( 5286 PWs) bands (ev): -41.4709 -41.4709 -20.2400 -20.2400 -15.9754 -15.9754 -5.0510 -5.0510 -3.9623 -3.9623 -3.6836 -3.6836 -2.5142 -2.5142 1.0209 1.0209 2.4153 2.4153 6.9536 6.9536 7.6942 7.6942 11.3153 11.3153 13.1708 13.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2073-0.3432 ( 5288 PWs) bands (ev): -41.4709 -41.4709 -20.2381 -20.2381 -15.9827 -15.9827 -5.0045 -5.0045 -3.9535 -3.9535 -3.3194 -3.3194 -3.0457 -3.0457 1.2396 1.2396 2.3463 2.3463 6.7807 6.7807 7.7905 7.7905 11.1063 11.1063 13.5415 13.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2073-0.2057 ( 5272 PWs) bands (ev): -41.4709 -41.4709 -20.2432 -20.2432 -15.9671 -15.9671 -4.9948 -4.9948 -3.9361 -3.9361 -3.8098 -3.8098 -2.4937 -2.4937 1.1977 1.1977 2.0696 2.0696 6.8433 6.8433 8.3276 8.3276 10.7824 10.7824 13.3516 13.3516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0645-0.0910 ( 5288 PWs) bands (ev): -41.4714 -41.4714 -20.2645 -20.2645 -15.9676 -15.9676 -4.8774 -4.8774 -4.1240 -4.1240 -3.9311 -3.9311 -2.1174 -2.1174 1.1744 1.1744 2.0215 2.0215 7.3296 7.3296 8.3720 8.3720 10.7490 10.7490 13.2578 13.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0645 0.0465 ( 5284 PWs) bands (ev): -41.4714 -41.4714 -20.2652 -20.2652 -15.9632 -15.9632 -4.9837 -4.9837 -4.1152 -4.1152 -3.9588 -3.9588 -1.9091 -1.9091 1.1034 1.1034 2.0769 2.0769 7.3762 7.3762 8.1269 8.1269 10.8925 10.8925 13.3009 13.3013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0645 0.1840 ( 5287 PWs) bands (ev): -41.4714 -41.4714 -20.2595 -20.2595 -15.9820 -15.9820 -4.9197 -4.9197 -4.0150 -4.0150 -3.9138 -3.9138 -2.2549 -2.2549 1.2490 1.2490 2.2867 2.2867 7.0234 7.0234 7.9661 7.9661 11.0368 11.0368 12.9100 12.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0645-0.3660 ( 5300 PWs) bands (ev): -41.4714 -41.4714 -20.2553 -20.2553 -15.9979 -15.9979 -4.8222 -4.8222 -4.0092 -4.0092 -3.4804 -3.4804 -2.9585 -2.9585 1.4933 1.4933 2.2665 2.2665 6.9749 6.9749 7.8375 7.8375 10.9433 10.9433 13.1745 13.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0645-0.2285 ( 5296 PWs) bands (ev): -41.4714 -41.4714 -20.2584 -20.2584 -15.9890 -15.9890 -4.7969 -4.7969 -3.9912 -3.9912 -3.6859 -3.6859 -2.7711 -2.7711 1.4373 1.4373 2.1305 2.1305 7.0298 7.0298 8.1999 8.1999 10.8281 10.8281 13.1771 13.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-0.1137 ( 5291 PWs) bands (ev): -41.4711 -41.4711 -20.2547 -20.2547 -15.9758 -15.9758 -4.8466 -4.8466 -4.0744 -4.0744 -3.9150 -3.9150 -2.2922 -2.2922 1.0611 1.0611 2.2586 2.2586 7.5493 7.5493 8.0078 8.0078 10.9487 10.9487 12.8771 12.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 0.0238 ( 5282 PWs) bands (ev): -41.4711 -41.4711 -20.2579 -20.2579 -15.9624 -15.9624 -4.9751 -4.9751 -4.1151 -4.1151 -4.0351 -4.0351 -1.8730 -1.8730 1.1690 1.1690 2.0301 2.0301 7.3588 7.3588 8.2927 8.2927 10.7061 10.7061 13.1361 13.1361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 0.1613 ( 5286 PWs) bands (ev): -41.4711 -41.4711 -20.2545 -20.2545 -15.9733 -15.9733 -4.9258 -4.9258 -4.1297 -4.1297 -4.0041 -4.0041 -2.0219 -2.0219 1.4452 1.4452 2.0089 2.0089 6.8678 6.8678 8.4572 8.4572 10.6261 10.6261 12.7693 12.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-0.3887 ( 5293 PWs) bands (ev): -41.4711 -41.4711 -20.2492 -20.2492 -15.9933 -15.9933 -4.8084 -4.8084 -4.0498 -4.0498 -3.7559 -3.7559 -2.6498 -2.6498 1.5783 1.5783 2.1271 2.1271 6.9085 6.9085 8.1044 8.1044 10.7254 10.7254 12.8843 12.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-0.2512 ( 5286 PWs) bands (ev): -41.4711 -41.4711 -20.2493 -20.2493 -15.9949 -15.9949 -4.7662 -4.7662 -4.0730 -4.0730 -3.4116 -3.4116 -3.0426 -3.0426 1.3063 1.3063 2.3214 2.3214 7.3096 7.3096 7.8442 7.8442 10.9116 10.9116 13.0312 13.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2212-0.1364 ( 5279 PWs) bands (ev): -41.4704 -41.4704 -20.2243 -20.2243 -15.9701 -15.9701 -4.9990 -4.9990 -4.0506 -4.0506 -3.6959 -3.6959 -2.5020 -2.5020 0.7859 0.7859 2.4283 2.4283 7.5772 7.5772 7.7047 7.7047 11.0744 11.0744 12.8181 12.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2212 0.0011 ( 5286 PWs) bands (ev): -41.4704 -41.4704 -20.2285 -20.2285 -15.9536 -15.9536 -5.0828 -5.0828 -4.0770 -4.0770 -4.0098 -4.0098 -1.9417 -1.9417 0.9272 0.9272 2.1303 2.1303 7.2053 7.2053 8.3071 8.3071 10.6946 10.6946 12.9579 12.9579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2212 0.1386 ( 5297 PWs) bands (ev): -41.4704 -41.4704 -20.2278 -20.2278 -15.9546 -15.9546 -5.0683 -5.0683 -4.2126 -4.2126 -3.9787 -3.9787 -1.8705 -1.8705 1.2705 1.2705 1.9348 1.9348 6.6964 6.6964 8.7541 8.7541 10.3692 10.3692 12.8724 12.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2212-0.4114 ( 5292 PWs) bands (ev): -41.4704 -41.4704 -20.2232 -20.2232 -15.9717 -15.9717 -4.9988 -4.9988 -4.0016 -4.0016 -3.9454 -3.9454 -2.3467 -2.3467 1.3525 1.3525 2.0805 2.0805 6.6957 6.6957 8.4099 8.4099 10.5421 10.5421 12.8186 12.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2212-0.2739 ( 5294 PWs) bands (ev): -41.4704 -41.4704 -20.2210 -20.2210 -15.9813 -15.9813 -4.9647 -4.9647 -4.0457 -4.0457 -3.2798 -3.2798 -3.0734 -3.0734 1.0383 1.0383 2.3931 2.3931 7.2523 7.2523 7.7673 7.7673 10.9045 10.9045 13.1064 13.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7786 0.0227 ( 5299 PWs) bands (ev): -41.4695 -41.4695 -20.1912 -20.1912 -15.9538 -15.9538 -5.0503 -5.0503 -4.2240 -4.2240 -3.4155 -3.4155 -2.7077 -2.7077 0.6816 0.6816 2.2264 2.2264 7.3638 7.3638 7.5529 7.5529 11.7363 11.7363 13.1281 13.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7786 0.1602 ( 5289 PWs) bands (ev): -41.4695 -41.4695 -20.1942 -20.1942 -15.9418 -15.9418 -5.0999 -5.0999 -4.1954 -4.1954 -3.8698 -3.8698 -2.1379 -2.1379 0.8343 0.8343 1.9769 1.9769 7.1372 7.1372 7.9073 7.9073 11.3433 11.3433 12.9855 12.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7786 0.2977 ( 5288 PWs) bands (ev): -41.4695 -41.4695 -20.1950 -20.1950 -15.9367 -15.9367 -5.1083 -5.1083 -4.2323 -4.2323 -4.0432 -4.0432 -1.8866 -1.8866 1.1453 1.1453 1.7522 1.7522 6.6327 6.6327 8.3694 8.3694 10.9494 10.9494 13.1384 13.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7786-0.2523 ( 5281 PWs) bands (ev): -41.4695 -41.4695 -20.1926 -20.1926 -15.9456 -15.9456 -5.0781 -5.0781 -4.2024 -4.2024 -3.9446 -3.9446 -2.1391 -2.1391 1.2138 1.2138 1.8169 1.8169 6.6149 6.6149 8.2225 8.2225 11.0486 11.0486 13.0358 13.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7786-0.1148 ( 5295 PWs) bands (ev): -41.4695 -41.4695 -20.1903 -20.1903 -15.9561 -15.9561 -5.0507 -5.0507 -4.2101 -4.2101 -3.4622 -3.4622 -2.7248 -2.7248 0.9204 0.9204 2.1094 2.1094 7.1202 7.1202 7.6588 7.6588 11.4909 11.4909 13.2295 13.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6358 0.0000 ( 5298 PWs) bands (ev): -41.4690 -41.4690 -20.1750 -20.1750 -15.9361 -15.9361 -4.8851 -4.8851 -4.5598 -4.5598 -3.3700 -3.3700 -2.6721 -2.6721 0.8389 0.8389 1.7478 1.7478 7.0922 7.0922 7.6165 7.6165 12.8865 12.8865 13.6075 13.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6358 0.1375 ( 5292 PWs) bands (ev): -41.4690 -41.4690 -20.1752 -20.1752 -15.9339 -15.9339 -4.9145 -4.9145 -4.5390 -4.5390 -3.6035 -3.6035 -2.4200 -2.4200 1.0368 1.0368 1.6026 1.6026 7.2450 7.2450 7.3714 7.3714 12.4723 12.4723 13.2104 13.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6358 0.2750 ( 5294 PWs) bands (ev): -41.4690 -41.4690 -20.1756 -20.1756 -15.9302 -15.9302 -4.9396 -4.9396 -4.5314 -4.5314 -3.8517 -3.8517 -2.1251 -2.1251 1.3416 1.3416 1.4176 1.4176 6.7287 6.7287 7.7123 7.7123 12.0087 12.0087 13.3944 13.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6358-0.2750 ( 5294 PWs) bands (ev): -41.4690 -41.4690 -20.1756 -20.1756 -15.9302 -15.9302 -4.9396 -4.9396 -4.5314 -4.5314 -3.8517 -3.8517 -2.1251 -2.1251 1.3416 1.3416 1.4176 1.4176 6.7287 6.7287 7.7123 7.7123 12.0087 12.0087 13.3944 13.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6358-0.1375 ( 5292 PWs) bands (ev): -41.4690 -41.4690 -20.1752 -20.1752 -15.9339 -15.9339 -4.9145 -4.9145 -4.5390 -4.5390 -3.6035 -3.6035 -2.4200 -2.4200 1.0368 1.0368 1.6026 1.6026 7.2450 7.2450 7.3714 7.3714 12.4723 12.4723 13.2104 13.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4929-0.0227 ( 5299 PWs) bands (ev): -41.4692 -41.4692 -20.1851 -20.1851 -15.9276 -15.9276 -4.9301 -4.9301 -4.4937 -4.4937 -3.6222 -3.6222 -2.3598 -2.3598 1.0299 1.0299 1.4267 1.4267 6.9227 6.9227 7.9212 7.9212 12.4355 12.4355 13.5918 13.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4929 0.1148 ( 5306 PWs) bands (ev): -41.4692 -41.4692 -20.1828 -20.1828 -15.9343 -15.9343 -4.9356 -4.9356 -4.4882 -4.4882 -3.5140 -3.5140 -2.5381 -2.5381 1.1289 1.1289 1.5289 1.5289 6.9683 6.9683 7.5750 7.5750 12.8380 12.8380 13.4712 13.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4929 0.2523 ( 5299 PWs) bands (ev): -41.4692 -41.4692 -20.1807 -20.1807 -15.9388 -15.9388 -4.9230 -4.9230 -4.5163 -4.5163 -3.5869 -3.5869 -2.4818 -2.4818 1.1135 1.1135 1.7816 1.7816 6.9127 6.9127 7.2610 7.2610 12.9778 12.9778 13.2473 13.2473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4929-0.2977 ( 5302 PWs) bands (ev): -41.4692 -41.4692 -20.1819 -20.1819 -15.9348 -15.9348 -4.9291 -4.9291 -4.5192 -4.5192 -3.6926 -3.6926 -2.3378 -2.3378 1.1205 1.1205 1.7279 1.7279 6.8963 6.8963 7.3238 7.3238 12.8539 12.8539 13.1062 13.1062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4929-0.1602 ( 5304 PWs) bands (ev): -41.4692 -41.4692 -20.1846 -20.1846 -15.9279 -15.9279 -4.9188 -4.9188 -4.5265 -4.5265 -3.7126 -3.7126 -2.2450 -2.2450 1.0664 1.0664 1.4776 1.4776 7.0716 7.0716 7.5968 7.5968 12.4192 12.4192 13.2853 13.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3501-0.0455 ( 5293 PWs) bands (ev): -41.4700 -41.4700 -20.2154 -20.2154 -15.9334 -15.9334 -5.0921 -5.0921 -4.1469 -4.1469 -3.8620 -3.8620 -2.0962 -2.0962 0.8456 0.8456 1.7481 1.7481 6.9405 6.9405 8.2978 8.2978 11.2897 11.2897 13.6034 13.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3501 0.0920 ( 5288 PWs) bands (ev): -41.4700 -41.4700 -20.2122 -20.2122 -15.9432 -15.9432 -5.1130 -5.1130 -4.1039 -4.1039 -3.7370 -3.7370 -2.3265 -2.3265 0.8809 0.8809 1.9475 1.9475 6.9099 6.9099 7.9194 7.9194 11.6852 11.6852 13.5312 13.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3501 0.2295 ( 5288 PWs) bands (ev): -41.4700 -41.4700 -20.2074 -20.2074 -15.9575 -15.9575 -5.0831 -5.0831 -4.1462 -4.1462 -3.4867 -3.4867 -2.6745 -2.6745 0.9683 0.9683 2.2166 2.2166 6.8558 6.8558 7.4474 7.4474 12.0317 12.0317 13.3889 13.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3501-0.3205 ( 5295 PWs) bands (ev): -41.4700 -41.4700 -20.2077 -20.2077 -15.9566 -15.9566 -5.0671 -5.0671 -4.1548 -4.1548 -3.5043 -3.5043 -2.6931 -2.6931 1.0781 1.0781 2.1413 2.1413 6.7557 6.7557 7.5348 7.5348 11.8709 11.8709 13.5539 13.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3501-0.1830 ( 5290 PWs) bands (ev): -41.4700 -41.4700 -20.2127 -20.2127 -15.9417 -15.9417 -5.0619 -5.0619 -4.1764 -4.1764 -3.7734 -3.7734 -2.2816 -2.2816 0.9832 0.9832 1.8479 1.8479 6.8694 6.8694 8.0255 8.0255 11.4473 11.4473 13.3468 13.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2764 0.0910 ( 5300 PWs) bands (ev): -41.4700 -41.4700 -20.2155 -20.2155 -15.9326 -15.9326 -5.1810 -5.1810 -4.0112 -4.0112 -3.9147 -3.9147 -2.0524 -2.0524 0.7088 0.7088 1.8977 1.8977 6.8682 6.8682 8.5354 8.5354 10.8098 10.8098 13.5341 13.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2764 0.2285 ( 5285 PWs) bands (ev): -41.4700 -41.4700 -20.2123 -20.2123 -15.9422 -15.9422 -5.1983 -5.1983 -3.9493 -3.9493 -3.8145 -3.8145 -2.2990 -2.2990 0.8141 0.8141 2.0516 2.0516 6.7711 6.7711 8.1698 8.1698 11.1467 11.1467 13.5294 13.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2764 0.3660 ( 5279 PWs) bands (ev): -41.4700 -41.4700 -20.2071 -20.2071 -15.9577 -15.9577 -5.2011 -5.2011 -3.9898 -3.9898 -3.4855 -3.4855 -2.6849 -2.6849 0.8720 0.8720 2.3449 2.3449 6.7007 6.7007 7.6484 7.6484 11.5901 11.5901 13.6439 13.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4192 0.0682 ( 5289 PWs) bands (ev): -41.4699 -41.4699 -20.2115 -20.2115 -15.9362 -15.9362 -5.0820 -5.0820 -4.1428 -4.1428 -3.8538 -3.8538 -2.1568 -2.1568 0.8507 0.8507 1.7936 1.7936 6.9314 6.9314 8.3175 8.3175 11.2951 11.2951 13.6002 13.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4192 0.2057 ( 5288 PWs) bands (ev): -41.4699 -41.4699 -20.2109 -20.2109 -15.9363 -15.9363 -5.1188 -5.1188 -4.1498 -4.1498 -3.8815 -3.8815 -2.0646 -2.0646 0.8229 0.8229 1.8977 1.8977 7.0060 7.0060 7.9813 7.9813 11.5379 11.5379 13.3267 13.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4192 0.3432 ( 5291 PWs) bands (ev): -41.4699 -41.4699 -20.2062 -20.2062 -15.9505 -15.9505 -5.1202 -5.1202 -4.1312 -4.1312 -3.7262 -3.7262 -2.3523 -2.3523 0.9151 0.9151 2.1705 2.1705 6.8294 6.8294 7.5964 7.5964 12.0224 12.0224 13.1560 13.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4192-0.2068 ( 5293 PWs) bands (ev): -41.4699 -41.4699 -20.2038 -20.2038 -15.9592 -15.9592 -5.0950 -5.0950 -4.1254 -4.1254 -3.4345 -3.4345 -2.7669 -2.7669 1.0290 1.0290 2.1870 2.1870 6.7620 6.7620 7.5668 7.5668 11.9572 11.9572 13.3105 13.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4192-0.0693 ( 5297 PWs) bands (ev): -41.4699 -41.4699 -20.2071 -20.2071 -15.9503 -15.9503 -5.0853 -5.0853 -4.0994 -4.0994 -3.5646 -3.5646 -2.6411 -2.6411 1.0474 1.0474 1.9303 1.9303 6.7593 6.7593 8.0199 8.0199 11.5798 11.5798 13.5291 13.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5620 0.0455 ( 5296 PWs) bands (ev): -41.4697 -41.4697 -20.2016 -20.2016 -15.9449 -15.9449 -4.9275 -4.9275 -4.3468 -4.3468 -3.6745 -3.6745 -2.4058 -2.4058 0.9185 0.9185 1.8369 1.8369 7.1168 7.1168 7.9066 7.9066 12.1583 12.1583 13.0438 13.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5620 0.1830 ( 5278 PWs) bands (ev): -41.4697 -41.4697 -20.2035 -20.2035 -15.9361 -15.9361 -4.9953 -4.9953 -4.3247 -4.3247 -3.9193 -3.9193 -2.0156 -2.0156 0.9697 0.9697 1.7165 1.7165 7.2379 7.2379 7.7812 7.7812 11.8548 11.8548 13.1790 13.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5620 0.3205 ( 5287 PWs) bands (ev): -41.4697 -41.4697 -20.2013 -20.2013 -15.9419 -15.9419 -4.9990 -4.9990 -4.3194 -4.3194 -3.9388 -3.9388 -2.0515 -2.0515 1.1319 1.1319 1.8032 1.8032 6.8079 6.8079 7.8489 7.8489 11.8565 11.8565 13.3792 13.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5620-0.2295 ( 5297 PWs) bands (ev): -41.4697 -41.4697 -20.1979 -20.1979 -15.9542 -15.9542 -4.9466 -4.9466 -4.3273 -4.3273 -3.6919 -3.6919 -2.4734 -2.4734 1.2796 1.2796 1.8426 1.8426 6.7819 6.7819 7.6897 7.6897 12.0273 12.0273 13.0844 13.0844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5620-0.0920 ( 5296 PWs) bands (ev): -41.4697 -41.4697 -20.1981 -20.1981 -15.9561 -15.9561 -4.9173 -4.9173 -4.3335 -4.3335 -3.3061 -3.3061 -2.9210 -2.9210 1.1742 1.1742 1.8472 1.8472 6.9983 6.9983 7.6712 7.6712 12.2780 12.2780 13.0708 13.0708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7049 0.0227 ( 5299 PWs) bands (ev): -41.4695 -41.4695 -20.1912 -20.1912 -15.9538 -15.9538 -5.0503 -5.0503 -4.2240 -4.2240 -3.4155 -3.4155 -2.7077 -2.7077 0.6816 0.6816 2.2264 2.2264 7.3638 7.3638 7.5529 7.5529 11.7363 11.7363 13.1281 13.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7049 0.1602 ( 5289 PWs) bands (ev): -41.4695 -41.4695 -20.1942 -20.1942 -15.9418 -15.9418 -5.0999 -5.0999 -4.1954 -4.1954 -3.8698 -3.8698 -2.1379 -2.1379 0.8343 0.8343 1.9769 1.9769 7.1372 7.1372 7.9073 7.9073 11.3433 11.3433 12.9855 12.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7049 0.2977 ( 5288 PWs) bands (ev): -41.4695 -41.4695 -20.1950 -20.1950 -15.9367 -15.9367 -5.1083 -5.1083 -4.2323 -4.2323 -4.0432 -4.0432 -1.8866 -1.8866 1.1453 1.1453 1.7522 1.7522 6.6327 6.6327 8.3694 8.3694 10.9494 10.9494 13.1384 13.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7049-0.2523 ( 5281 PWs) bands (ev): -41.4695 -41.4695 -20.1926 -20.1926 -15.9456 -15.9456 -5.0781 -5.0781 -4.2024 -4.2024 -3.9446 -3.9446 -2.1391 -2.1391 1.2138 1.2138 1.8169 1.8169 6.6149 6.6149 8.2225 8.2225 11.0486 11.0486 13.0358 13.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7049-0.1148 ( 5295 PWs) bands (ev): -41.4695 -41.4695 -20.1903 -20.1903 -15.9561 -15.9561 -5.0507 -5.0507 -4.2101 -4.2101 -3.4622 -3.4622 -2.7248 -2.7248 0.9204 0.9204 2.1094 2.1094 7.1202 7.1202 7.6588 7.6588 11.4909 11.4909 13.2295 13.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2949 0.1819 ( 5274 PWs) bands (ev): -41.4694 -41.4694 -20.1868 -20.1868 -15.9575 -15.9575 -5.1515 -5.1515 -4.1082 -4.1082 -3.2037 -3.2037 -2.9317 -2.9317 0.5602 0.5602 2.4264 2.4264 7.3808 7.3808 7.5302 7.5302 11.2889 11.2889 13.2040 13.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2949 0.3194 ( 5289 PWs) bands (ev): -41.4694 -41.4694 -20.1885 -20.1885 -15.9501 -15.9501 -5.1736 -5.1736 -4.0804 -4.0804 -3.7160 -3.7160 -2.3925 -2.3925 0.7554 0.7554 2.2118 2.2118 7.0396 7.0396 7.9419 7.9419 11.0049 11.0049 12.9726 12.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2949 0.4569 ( 5284 PWs) bands (ev): -41.4694 -41.4694 -20.1913 -20.1913 -15.9383 -15.9383 -5.1901 -5.1901 -4.1362 -4.1362 -4.0339 -4.0339 -1.9159 -1.9159 1.0518 1.0518 1.9033 1.9033 6.5440 6.5440 8.6183 8.6183 10.5089 10.5089 12.9731 12.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3259 ev ! total energy = -76.26516456 Ry Harris-Foulkes estimate = -76.26516455 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -35.78342408 Ry hartree contribution = 23.71511513 Ry xc contribution = -20.83736083 Ry ewald contribution = -43.35949477 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiN3.save init_run : 2.56s CPU 2.69s WALL ( 1 calls) electrons : 55.70s CPU 57.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 48.74s CPU 50.26s WALL ( 8 calls) sum_band : 6.87s CPU 7.00s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.02s WALL ( 9 calls) newd : 0.05s CPU 0.05s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 2754 calls) cegterg : 47.14s CPU 48.20s WALL ( 1296 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.34s WALL ( 1296 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 34.06s CPU 35.01s WALL ( 4869 calls) s_psi : 0.70s CPU 0.68s WALL ( 4869 calls) g_psi : 0.08s CPU 0.10s WALL ( 3411 calls) cdiaghg : 10.71s CPU 10.68s WALL ( 4707 calls) cegterg:over : 1.15s CPU 1.27s WALL ( 3411 calls) cegterg:upda : 1.15s CPU 1.07s WALL ( 3411 calls) cegterg:last : 0.41s CPU 0.45s WALL ( 1296 calls) cdiaghg:chol : 0.52s CPU 0.62s WALL ( 4707 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 4707 calls) cdiaghg:para : 0.76s CPU 0.78s WALL ( 9414 calls) Called by h_psi: h_psi:vloc : 32.12s CPU 33.05s WALL ( 4869 calls) h_psi:vnl : 1.91s CPU 1.89s WALL ( 4869 calls) add_vuspsi : 0.80s CPU 0.79s WALL ( 4869 calls) General routines calbec : 1.47s CPU 1.43s WALL ( 6165 calls) fft : 0.03s CPU 0.03s WALL ( 167 calls) fftw : 35.84s CPU 37.01s WALL ( 441032 calls) Parallel routines fft_scatter : 13.72s CPU 14.27s WALL ( 441199 calls) PWSCF : 1m 3.19s CPU 1m 8.63s WALL This run was terminated on: 20:34:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=