Program PWSCF v.5.1.1 starts on 8Oct2015 at 19:47:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 12 3 1018 444 72 Max 22 13 4 1023 462 82 Sum 1035 599 189 48991 21715 3749 bravais-lattice index = 14 lattice parameter (alat) = 6.3381 a.u. unit-cell volume = 497.3003 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.338147 celldm(2)= 1.000000 celldm(3)= 1.995344 celldm(4)= 0.113679 celldm(5)= 0.113679 celldm(6)= -0.114290 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.114290 0.993447 0.000000 ) a(3) = ( 0.226829 0.254421 1.966016 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.115044 -0.130263 ) b(2) = ( 0.000000 1.006596 -0.130263 ) b(3) = ( 0.000000 0.000000 0.508643 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1271607), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2543214), wk = 0.0039062 k( 4) = ( 0.0000000 0.1258245 -0.0162829), wk = 0.0078125 k( 5) = ( 0.0000000 0.1258245 0.1108779), wk = 0.0078125 k( 6) = ( 0.0000000 0.1258245 -0.2706043), wk = 0.0078125 k( 7) = ( 0.0000000 0.1258245 -0.1434436), wk = 0.0078125 k( 8) = ( 0.0000000 0.2516490 -0.0325657), wk = 0.0078125 k( 9) = ( 0.0000000 0.2516490 0.0945950), wk = 0.0078125 k( 10) = ( 0.0000000 0.2516490 -0.2868871), wk = 0.0078125 k( 11) = ( 0.0000000 0.2516490 -0.1597264), wk = 0.0078125 k( 12) = ( 0.0000000 0.3774734 -0.0488486), wk = 0.0078125 k( 13) = ( 0.0000000 0.3774734 0.0783122), wk = 0.0078125 k( 14) = ( 0.0000000 0.3774734 -0.3031700), wk = 0.0078125 k( 15) = ( 0.0000000 0.3774734 -0.1760093), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5032979 0.0651314), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5032979 0.1922921), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5032979 -0.1891900), wk = 0.0039062 k( 19) = ( 0.1250000 0.0143805 -0.0162829), wk = 0.0078125 k( 20) = ( 0.1250000 0.0143805 0.1108779), wk = 0.0078125 k( 21) = ( 0.1250000 0.0143805 -0.2706043), wk = 0.0078125 k( 22) = ( 0.1250000 0.0143805 -0.1434436), wk = 0.0078125 k( 23) = ( 0.1250000 0.1402050 -0.0325657), wk = 0.0078125 k( 24) = ( 0.1250000 0.1402050 0.0945950), wk = 0.0078125 k( 25) = ( 0.1250000 0.1402050 -0.2868871), wk = 0.0078125 k( 26) = ( 0.1250000 0.1402050 -0.1597264), wk = 0.0078125 k( 27) = ( 0.1250000 0.2660294 -0.0488486), wk = 0.0078125 k( 28) = ( 0.1250000 0.2660294 0.0783122), wk = 0.0078125 k( 29) = ( 0.1250000 0.2660294 -0.3031700), wk = 0.0078125 k( 30) = ( 0.1250000 0.2660294 -0.1760093), wk = 0.0078125 k( 31) = ( 0.1250000 0.3918539 -0.0651314), wk = 0.0078125 k( 32) = ( 0.1250000 0.3918539 0.0620293), wk = 0.0078125 k( 33) = ( 0.1250000 0.3918539 -0.3194529), wk = 0.0078125 k( 34) = ( 0.1250000 0.3918539 -0.1922921), wk = 0.0078125 k( 35) = ( 0.1250000 -0.4889174 0.0488486), wk = 0.0078125 k( 36) = ( 0.1250000 -0.4889174 0.1760093), wk = 0.0078125 k( 37) = ( 0.1250000 -0.4889174 -0.2054729), wk = 0.0078125 k( 38) = ( 0.1250000 -0.4889174 -0.0783122), wk = 0.0078125 k( 39) = ( 0.1250000 -0.3630929 0.0325657), wk = 0.0078125 k( 40) = ( 0.1250000 -0.3630929 0.1597264), wk = 0.0078125 k( 41) = ( 0.1250000 -0.3630929 -0.2217557), wk = 0.0078125 k( 42) = ( 0.1250000 -0.3630929 -0.0945950), wk = 0.0078125 k( 43) = ( 0.1250000 -0.2372685 0.0162829), wk = 0.0078125 k( 44) = ( 0.1250000 -0.2372685 0.1434436), wk = 0.0078125 k( 45) = ( 0.1250000 -0.2372685 -0.2380386), wk = 0.0078125 k( 46) = ( 0.1250000 -0.2372685 -0.1108779), wk = 0.0078125 k( 47) = ( 0.1250000 -0.1114440 0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.1114440 0.1271607), wk = 0.0078125 k( 49) = ( 0.1250000 -0.1114440 -0.2543214), wk = 0.0078125 k( 50) = ( 0.1250000 -0.1114440 -0.1271607), wk = 0.0078125 k( 51) = ( 0.2500000 0.0287610 -0.0325657), wk = 0.0078125 k( 52) = ( 0.2500000 0.0287610 0.0945950), wk = 0.0078125 k( 53) = ( 0.2500000 0.0287610 -0.2868871), wk = 0.0078125 k( 54) = ( 0.2500000 0.0287610 -0.1597264), wk = 0.0078125 k( 55) = ( 0.2500000 0.1545855 -0.0488486), wk = 0.0078125 k( 56) = ( 0.2500000 0.1545855 0.0783122), wk = 0.0078125 k( 57) = ( 0.2500000 0.1545855 -0.3031700), wk = 0.0078125 k( 58) = ( 0.2500000 0.1545855 -0.1760093), wk = 0.0078125 k( 59) = ( 0.2500000 0.2804099 -0.0651314), wk = 0.0078125 k( 60) = ( 0.2500000 0.2804099 0.0620293), wk = 0.0078125 k( 61) = ( 0.2500000 0.2804099 -0.3194529), wk = 0.0078125 k( 62) = ( 0.2500000 0.2804099 -0.1922921), wk = 0.0078125 k( 63) = ( 0.2500000 0.4062344 -0.0814143), wk = 0.0078125 k( 64) = ( 0.2500000 0.4062344 0.0457465), wk = 0.0078125 k( 65) = ( 0.2500000 0.4062344 -0.3357357), wk = 0.0078125 k( 66) = ( 0.2500000 0.4062344 -0.2085750), wk = 0.0078125 k( 67) = ( 0.2500000 -0.4745369 0.0325657), wk = 0.0078125 k( 68) = ( 0.2500000 -0.4745369 0.1597264), wk = 0.0078125 k( 69) = ( 0.2500000 -0.4745369 -0.2217557), wk = 0.0078125 k( 70) = ( 0.2500000 -0.4745369 -0.0945950), wk = 0.0078125 k( 71) = ( 0.2500000 -0.3487124 0.0162829), wk = 0.0078125 k( 72) = ( 0.2500000 -0.3487124 0.1434436), wk = 0.0078125 k( 73) = ( 0.2500000 -0.3487124 -0.2380386), wk = 0.0078125 k( 74) = ( 0.2500000 -0.3487124 -0.1108779), wk = 0.0078125 k( 75) = ( 0.2500000 -0.2228880 0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.2228880 0.1271607), wk = 0.0078125 k( 77) = ( 0.2500000 -0.2228880 -0.2543214), wk = 0.0078125 k( 78) = ( 0.2500000 -0.2228880 -0.1271607), wk = 0.0078125 k( 79) = ( 0.2500000 -0.0970635 -0.0162829), wk = 0.0078125 k( 80) = ( 0.2500000 -0.0970635 0.1108779), wk = 0.0078125 k( 81) = ( 0.2500000 -0.0970635 -0.2706043), wk = 0.0078125 k( 82) = ( 0.2500000 -0.0970635 -0.1434436), wk = 0.0078125 k( 83) = ( 0.3750000 0.0431415 -0.0488486), wk = 0.0078125 k( 84) = ( 0.3750000 0.0431415 0.0783122), wk = 0.0078125 k( 85) = ( 0.3750000 0.0431415 -0.3031700), wk = 0.0078125 k( 86) = ( 0.3750000 0.0431415 -0.1760093), wk = 0.0078125 k( 87) = ( 0.3750000 0.1689660 -0.0651314), wk = 0.0078125 k( 88) = ( 0.3750000 0.1689660 0.0620293), wk = 0.0078125 k( 89) = ( 0.3750000 0.1689660 -0.3194529), wk = 0.0078125 k( 90) = ( 0.3750000 0.1689660 -0.1922921), wk = 0.0078125 k( 91) = ( 0.3750000 0.2947904 -0.0814143), wk = 0.0078125 k( 92) = ( 0.3750000 0.2947904 0.0457465), wk = 0.0078125 k( 93) = ( 0.3750000 0.2947904 -0.3357357), wk = 0.0078125 k( 94) = ( 0.3750000 0.2947904 -0.2085750), wk = 0.0078125 k( 95) = ( 0.3750000 0.4206149 -0.0976971), wk = 0.0078125 k( 96) = ( 0.3750000 0.4206149 0.0294636), wk = 0.0078125 k( 97) = ( 0.3750000 0.4206149 -0.3520186), wk = 0.0078125 k( 98) = ( 0.3750000 0.4206149 -0.2248578), wk = 0.0078125 k( 99) = ( 0.3750000 -0.4601564 0.0162829), wk = 0.0078125 k( 100) = ( 0.3750000 -0.4601564 0.1434436), wk = 0.0078125 k( 101) = ( 0.3750000 -0.4601564 -0.2380386), wk = 0.0078125 k( 102) = ( 0.3750000 -0.4601564 -0.1108779), wk = 0.0078125 k( 103) = ( 0.3750000 -0.3343319 0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.3343319 0.1271607), wk = 0.0078125 k( 105) = ( 0.3750000 -0.3343319 -0.2543214), wk = 0.0078125 k( 106) = ( 0.3750000 -0.3343319 -0.1271607), wk = 0.0078125 k( 107) = ( 0.3750000 -0.2085075 -0.0162829), wk = 0.0078125 k( 108) = ( 0.3750000 -0.2085075 0.1108779), wk = 0.0078125 k( 109) = ( 0.3750000 -0.2085075 -0.2706043), wk = 0.0078125 k( 110) = ( 0.3750000 -0.2085075 -0.1434436), wk = 0.0078125 k( 111) = ( 0.3750000 -0.0826830 -0.0325657), wk = 0.0078125 k( 112) = ( 0.3750000 -0.0826830 0.0945950), wk = 0.0078125 k( 113) = ( 0.3750000 -0.0826830 -0.2868871), wk = 0.0078125 k( 114) = ( 0.3750000 -0.0826830 -0.1597264), wk = 0.0078125 k( 115) = ( -0.5000000 -0.0575220 0.0651314), wk = 0.0039062 k( 116) = ( -0.5000000 -0.0575220 0.1922921), wk = 0.0078125 k( 117) = ( -0.5000000 -0.0575220 -0.1891900), wk = 0.0039062 k( 118) = ( -0.5000000 0.0683025 0.0488486), wk = 0.0078125 k( 119) = ( -0.5000000 0.0683025 0.1760093), wk = 0.0078125 k( 120) = ( -0.5000000 0.0683025 -0.2054729), wk = 0.0078125 k( 121) = ( -0.5000000 0.0683025 -0.0783122), wk = 0.0078125 k( 122) = ( -0.5000000 0.1941270 0.0325657), wk = 0.0078125 k( 123) = ( -0.5000000 0.1941270 0.1597264), wk = 0.0078125 k( 124) = ( -0.5000000 0.1941270 -0.2217557), wk = 0.0078125 k( 125) = ( -0.5000000 0.1941270 -0.0945950), wk = 0.0078125 k( 126) = ( -0.5000000 0.3199514 0.0162829), wk = 0.0078125 k( 127) = ( -0.5000000 0.3199514 0.1434436), wk = 0.0078125 k( 128) = ( -0.5000000 0.3199514 -0.2380386), wk = 0.0078125 k( 129) = ( -0.5000000 0.3199514 -0.1108779), wk = 0.0078125 k( 130) = ( -0.5000000 -0.5608199 0.1302628), wk = 0.0039062 k( 131) = ( -0.5000000 -0.5608199 0.2574235), wk = 0.0078125 k( 132) = ( -0.5000000 -0.5608199 -0.1240586), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0078125 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 9) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0078125 k( 12) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125 k( 13) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 15) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0078125 k( 20) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 21) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0078125 k( 22) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0078125 k( 23) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0078125 k( 24) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 25) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 26) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0078125 k( 27) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0078125 k( 28) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0078125 k( 30) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0078125 k( 31) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 33) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0078125 k( 34) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0078125 k( 35) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0078125 k( 36) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 37) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 38) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0078125 k( 40) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 41) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0078125 k( 43) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0078125 k( 44) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 45) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0078125 k( 47) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0078125 k( 51) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 52) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 53) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 54) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0078125 k( 55) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 57) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0078125 k( 58) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0078125 k( 59) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0078125 k( 60) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 61) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 62) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 63) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0078125 k( 64) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125 k( 66) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0078125 k( 67) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0078125 k( 68) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 70) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0078125 k( 71) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0078125 k( 72) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 73) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 74) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0078125 k( 75) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 77) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0078125 k( 78) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0078125 k( 80) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 81) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0078125 k( 82) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0078125 k( 83) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0078125 k( 84) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0078125 k( 85) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0078125 k( 86) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0078125 k( 87) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0078125 k( 88) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 89) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0078125 k( 90) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0078125 k( 91) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0078125 k( 92) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 93) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125 k( 94) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0078125 k( 95) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0078125 k( 96) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 97) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 98) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0078125 k( 99) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0078125 k( 100) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 101) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 102) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0078125 k( 103) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 105) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0078125 k( 106) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0078125 k( 107) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0078125 k( 110) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0078125 k( 111) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0078125 k( 112) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 113) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0078125 k( 114) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0078125 k( 115) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039062 k( 116) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 117) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 118) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0078125 k( 119) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 120) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125 k( 121) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0078125 k( 122) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0078125 k( 123) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 124) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125 k( 125) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0078125 k( 126) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0078125 k( 127) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 128) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125 k( 129) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0078125 k( 130) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 131) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 48991 G-vectors FFT dimensions: ( 40, 40, 75) Smooth grid: 21715 G-vectors FFT dimensions: ( 27, 27, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 130, 34) NL pseudopotentials 0.08 Mb ( 65, 76) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1022) G-vector shells 0.01 Mb ( 987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 130, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.98116, renormalised to 26.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 45.1 secs per-process dynamical memory: 39.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 73.8 secs total energy = -143.56872275 Ry Harris-Foulkes estimate = -143.88446154 Ry estimated scf accuracy < 0.75804657 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 1.5 total cpu time spent up to now is 86.1 secs total energy = -143.54937118 Ry Harris-Foulkes estimate = -143.62264605 Ry estimated scf accuracy < 0.13684312 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 5.3 total cpu time spent up to now is 108.9 secs total energy = -143.61178537 Ry Harris-Foulkes estimate = -143.68320698 Ry estimated scf accuracy < 0.61816400 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 118.5 secs total energy = -143.59024295 Ry Harris-Foulkes estimate = -143.63543557 Ry estimated scf accuracy < 0.08479711 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.9 total cpu time spent up to now is 139.2 secs total energy = -143.61981804 Ry Harris-Foulkes estimate = -143.64614509 Ry estimated scf accuracy < 0.07614293 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 1.4 total cpu time spent up to now is 151.4 secs total energy = -143.62492488 Ry Harris-Foulkes estimate = -143.62623784 Ry estimated scf accuracy < 0.00701205 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.9 total cpu time spent up to now is 168.4 secs total energy = -143.62735625 Ry Harris-Foulkes estimate = -143.62742483 Ry estimated scf accuracy < 0.00075196 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 4.0 total cpu time spent up to now is 187.6 secs total energy = -143.62762513 Ry Harris-Foulkes estimate = -143.62781206 Ry estimated scf accuracy < 0.00316114 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 199.3 secs total energy = -143.62727890 Ry Harris-Foulkes estimate = -143.62764773 Ry estimated scf accuracy < 0.00204878 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 2.4 total cpu time spent up to now is 212.6 secs total energy = -143.62739208 Ry Harris-Foulkes estimate = -143.62741113 Ry estimated scf accuracy < 0.00032063 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.3 total cpu time spent up to now is 224.7 secs total energy = -143.62738966 Ry Harris-Foulkes estimate = -143.62739770 Ry estimated scf accuracy < 0.00026332 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 234.3 secs total energy = -143.62732408 Ry Harris-Foulkes estimate = -143.62739188 Ry estimated scf accuracy < 0.00022432 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 1.9 total cpu time spent up to now is 246.8 secs total energy = -143.62733961 Ry Harris-Foulkes estimate = -143.62734807 Ry estimated scf accuracy < 0.00003194 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.2 total cpu time spent up to now is 260.2 secs total energy = -143.62734317 Ry Harris-Foulkes estimate = -143.62734504 Ry estimated scf accuracy < 0.00000581 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.4 total cpu time spent up to now is 276.3 secs total energy = -143.62734487 Ry Harris-Foulkes estimate = -143.62734485 Ry estimated scf accuracy < 0.00000033 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.5 total cpu time spent up to now is 291.0 secs total energy = -143.62734495 Ry Harris-Foulkes estimate = -143.62734499 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-10, avg # of iterations = 2.4 total cpu time spent up to now is 303.7 secs total energy = -143.62734497 Ry Harris-Foulkes estimate = -143.62734498 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.9 total cpu time spent up to now is 317.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2717 PWs) bands (ev): -28.5383 -28.5383 -24.3889 -24.3889 -17.2603 -17.2603 -11.9682 -11.9682 -11.7137 -11.7137 -11.6720 -11.6720 -6.1068 -6.1068 -4.3058 -4.3058 -3.5298 -3.5298 -2.5222 -2.5222 0.2807 0.2807 2.4712 2.4712 3.8858 3.8858 4.4020 4.4020 7.1510 7.1510 7.8155 7.8155 9.3774 9.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9255 0.9255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1272 ( 2681 PWs) bands (ev): -28.5382 -28.5382 -24.3892 -24.3892 -17.2602 -17.2602 -11.9659 -11.9657 -11.7104 -11.7102 -11.6698 -11.6697 -6.1356 -6.1355 -4.3103 -4.3102 -3.5304 -3.5304 -2.5213 -2.5213 0.2813 0.2813 2.7375 2.7377 3.8892 3.8892 4.0952 4.0953 7.1405 7.1405 7.9718 7.9728 9.4045 9.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9064 0.9063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2543 ( 2696 PWs) bands (ev): -28.5381 -28.5381 -24.3895 -24.3895 -17.2602 -17.2602 -11.9636 -11.9636 -11.7073 -11.7073 -11.6672 -11.6672 -6.1642 -6.1642 -4.3146 -4.3146 -3.5311 -3.5311 -2.5205 -2.5205 0.2819 0.2819 3.2900 3.2900 3.5089 3.5089 3.8928 3.8928 7.1300 7.1300 8.1362 8.1362 9.4142 9.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8815 0.8815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258-0.0163 ( 2686 PWs) bands (ev): -28.5265 -28.5265 -24.3672 -24.3672 -17.3087 -17.3086 -12.0089 -12.0084 -11.7531 -11.7526 -11.6798 -11.6797 -6.0589 -6.0576 -4.3815 -4.3744 -3.5326 -3.5269 -2.6262 -2.6234 0.5774 0.5818 2.6430 2.6433 3.7933 3.7959 4.5358 4.5392 7.2933 7.2944 7.7413 7.7431 9.3185 9.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258 0.1109 ( 2689 PWs) bands (ev): -28.5264 -28.5264 -24.3675 -24.3675 -17.3086 -17.3085 -12.0076 -12.0072 -11.7509 -11.7504 -11.6762 -11.6760 -6.0841 -6.0827 -4.3893 -4.3821 -3.5314 -3.5257 -2.6251 -2.6224 0.5778 0.5822 2.8460 2.8465 3.7946 3.7969 4.3317 4.3343 7.2932 7.2936 7.9443 7.9455 9.2806 9.2837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258-0.2706 ( 2694 PWs) bands (ev): -28.5264 -28.5264 -24.3678 -24.3678 -17.3086 -17.3085 -12.0062 -12.0057 -11.7487 -11.7483 -11.6718 -11.6717 -6.1128 -6.1116 -4.3937 -4.3865 -3.5321 -3.5265 -2.6246 -2.6219 0.5785 0.5830 3.3858 3.3877 3.6819 3.6891 3.8516 3.8568 7.2756 7.2759 8.1285 8.1293 9.2677 9.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258-0.1434 ( 2687 PWs) bands (ev): -28.5264 -28.5264 -24.3675 -24.3675 -17.3086 -17.3086 -12.0075 -12.0069 -11.7508 -11.7502 -11.6757 -11.6757 -6.0877 -6.0865 -4.3861 -4.3791 -3.5333 -3.5276 -2.6256 -2.6229 0.5781 0.5826 2.9598 2.9599 3.7915 3.7938 4.1667 4.1696 7.2769 7.2777 7.9029 7.9040 9.3340 9.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516-0.0326 ( 2701 PWs) bands (ev): -28.4979 -28.4979 -24.3139 -24.3139 -17.4264 -17.4263 -12.1942 -12.1937 -11.7944 -11.7939 -11.6546 -11.6546 -5.9190 -5.9165 -4.5495 -4.5394 -3.5891 -3.5826 -2.7814 -2.7796 1.2475 1.2536 2.9956 2.9968 3.5865 3.5918 4.9711 4.9778 7.3306 7.3361 7.7116 7.7197 9.2120 9.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2516 0.0946 ( 2701 PWs) bands (ev): -28.4978 -28.4978 -24.3141 -24.3141 -17.4264 -17.4262 -12.1940 -12.1935 -11.7919 -11.7915 -11.6510 -11.6509 -5.9406 -5.9380 -4.5590 -4.5488 -3.5877 -3.5812 -2.7794 -2.7776 1.2477 1.2538 3.1420 3.1438 3.5921 3.5976 4.8655 4.8715 7.4252 7.4309 7.8174 7.8257 9.0318 9.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2516-0.2869 ( 2692 PWs) bands (ev): -28.4977 -28.4977 -24.3144 -24.3144 -17.4263 -17.4262 -12.1938 -12.1933 -11.7893 -11.7888 -11.6464 -11.6463 -5.9666 -5.9641 -4.5645 -4.5543 -3.5884 -3.5819 -2.7789 -2.7771 1.2483 1.2544 3.4748 3.4827 3.5943 3.6048 4.4901 4.4954 7.4313 7.4350 8.0237 8.0280 8.8936 8.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2516-0.1597 ( 2699 PWs) bands (ev): -28.4978 -28.4978 -24.3142 -24.3142 -17.4264 -17.4263 -12.1941 -12.1935 -11.7916 -11.7911 -11.6502 -11.6502 -5.9450 -5.9425 -4.5553 -4.5453 -3.5898 -3.5833 -2.7808 -2.7791 1.2481 1.2542 3.2683 3.2714 3.5896 3.5962 4.6554 4.6613 7.3736 7.3785 7.8271 7.8330 9.1385 9.1457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775-0.0488 ( 2699 PWs) bands (ev): -28.4690 -28.4690 -24.2590 -24.2590 -17.5454 -17.5453 -12.4192 -12.4189 -11.7867 -11.7865 -11.6255 -11.6254 -5.7158 -5.7127 -4.7653 -4.7571 -3.6709 -3.6669 -2.8662 -2.8660 1.8919 1.8967 3.2407 3.2491 3.4063 3.4174 5.7068 5.7144 7.0014 7.0032 7.6381 7.6438 8.9945 8.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775 0.0783 ( 2710 PWs) bands (ev): -28.4689 -28.4689 -24.2592 -24.2592 -17.5453 -17.5453 -12.4191 -12.4189 -11.7846 -11.7844 -11.6219 -11.6218 -5.7374 -5.7342 -4.7721 -4.7638 -3.6714 -3.6673 -2.8632 -2.8629 1.8927 1.8975 3.3228 3.3335 3.4598 3.4729 5.6502 5.6573 7.0557 7.0584 7.6630 7.6701 8.8446 8.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775-0.3032 ( 2706 PWs) bands (ev): -28.4689 -28.4688 -24.2595 -24.2595 -17.5453 -17.5452 -12.4192 -12.4190 -11.7823 -11.7821 -11.6176 -11.6175 -5.7618 -5.7587 -4.7759 -4.7677 -3.6733 -3.6692 -2.8616 -2.8614 1.8933 1.8981 3.3755 3.3809 3.6182 3.6248 5.4634 5.4692 7.0759 7.0782 7.7556 7.7606 8.7101 8.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775-0.1760 ( 2698 PWs) bands (ev): -28.4689 -28.4689 -24.2592 -24.2592 -17.5454 -17.5453 -12.4192 -12.4190 -11.7843 -11.7841 -11.6213 -11.6212 -5.7402 -5.7371 -4.7694 -4.7613 -3.6728 -3.6688 -2.8646 -2.8645 1.8926 1.8974 3.3425 3.3511 3.4929 3.5031 5.5337 5.5399 7.0366 7.0384 7.6997 7.7039 8.8731 8.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033 0.0651 ( 2718 PWs) bands (ev): -28.4569 -28.4569 -24.2358 -24.2358 -17.5951 -17.5951 -12.5132 -12.5132 -11.7796 -11.7796 -11.6130 -11.6130 -5.5828 -5.5828 -4.9015 -4.9015 -3.6964 -3.6964 -2.8946 -2.8946 2.1614 2.1614 3.2775 3.2775 3.3878 3.3878 6.4516 6.4516 6.5654 6.5654 7.4341 7.4341 8.8665 8.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033 0.1923 ( 2706 PWs) bands (ev): -28.4568 -28.4568 -24.2360 -24.2360 -17.5950 -17.5950 -12.5132 -12.5132 -11.7775 -11.7775 -11.6092 -11.6091 -5.6080 -5.6080 -4.9033 -4.9033 -3.6987 -3.6986 -2.8916 -2.8915 2.1629 2.1629 3.2926 3.2932 3.5206 3.5214 6.3977 6.3985 6.5175 6.5193 7.4851 7.4867 8.7677 8.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033-0.1892 ( 2702 PWs) bands (ev): -28.4568 -28.4568 -24.2363 -24.2363 -17.5949 -17.5949 -12.5132 -12.5132 -11.7755 -11.7755 -11.6053 -11.6053 -5.6330 -5.6330 -4.9051 -4.9051 -3.7008 -3.7008 -2.8886 -2.8886 2.1643 2.1643 3.3078 3.3078 3.6652 3.6652 6.3245 6.3245 6.4817 6.4817 7.5407 7.5407 8.6724 8.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0144-0.0163 ( 2686 PWs) bands (ev): -28.5265 -28.5265 -24.3672 -24.3672 -17.3087 -17.3086 -12.0089 -12.0084 -11.7531 -11.7526 -11.6798 -11.6797 -6.0589 -6.0576 -4.3815 -4.3744 -3.5326 -3.5269 -2.6262 -2.6234 0.5774 0.5818 2.6430 2.6433 3.7933 3.7959 4.5358 4.5392 7.2933 7.2944 7.7413 7.7431 9.3185 9.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0144 0.1109 ( 2689 PWs) bands (ev): -28.5264 -28.5264 -24.3675 -24.3675 -17.3086 -17.3085 -12.0076 -12.0072 -11.7509 -11.7504 -11.6762 -11.6760 -6.0841 -6.0827 -4.3893 -4.3821 -3.5314 -3.5257 -2.6251 -2.6224 0.5778 0.5822 2.8460 2.8465 3.7946 3.7969 4.3317 4.3343 7.2932 7.2936 7.9443 7.9455 9.2806 9.2837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0144-0.2706 ( 2694 PWs) bands (ev): -28.5264 -28.5264 -24.3678 -24.3678 -17.3086 -17.3085 -12.0062 -12.0057 -11.7487 -11.7483 -11.6718 -11.6717 -6.1128 -6.1116 -4.3937 -4.3865 -3.5321 -3.5265 -2.6246 -2.6219 0.5785 0.5830 3.3858 3.3877 3.6819 3.6891 3.8516 3.8568 7.2756 7.2759 8.1285 8.1293 9.2677 9.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0144-0.1434 ( 2687 PWs) bands (ev): -28.5264 -28.5264 -24.3675 -24.3675 -17.3086 -17.3086 -12.0075 -12.0069 -11.7508 -11.7502 -11.6757 -11.6757 -6.0877 -6.0865 -4.3861 -4.3791 -3.5333 -3.5276 -2.6256 -2.6229 0.5781 0.5826 2.9598 2.9599 3.7915 3.7938 4.1667 4.1696 7.2769 7.2777 7.9029 7.9040 9.3341 9.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1402-0.0326 ( 2695 PWs) bands (ev): -28.5143 -28.5143 -24.3451 -24.3451 -17.3536 -17.3535 -12.0398 -12.0394 -11.7968 -11.7967 -11.6998 -11.6995 -6.0739 -6.0714 -4.6052 -4.5960 -3.2192 -3.2124 -2.7983 -2.7940 0.8318 0.8404 2.8208 2.8212 3.8759 3.8804 4.6953 4.7008 7.3946 7.3948 7.5088 7.5105 9.3324 9.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9624 0.9486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1402 0.0946 ( 2701 PWs) bands (ev): -28.5142 -28.5142 -24.3454 -24.3454 -17.3536 -17.3535 -12.0388 -12.0385 -11.7967 -11.7966 -11.6943 -11.6941 -6.0937 -6.0911 -4.6169 -4.6075 -3.2174 -3.2107 -2.7972 -2.7930 0.8323 0.8409 2.9605 2.9610 3.8796 3.8841 4.5836 4.5888 7.3978 7.3981 7.7895 7.7914 9.1591 9.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9513 0.9337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1402-0.2869 ( 2707 PWs) bands (ev): -28.5142 -28.5141 -24.3457 -24.3457 -17.3536 -17.3535 -12.0378 -12.0374 -11.7966 -11.7965 -11.6876 -11.6874 -6.1191 -6.1165 -4.6261 -4.6168 -3.2170 -3.2103 -2.7966 -2.7923 0.8333 0.8419 3.3968 3.3976 3.8827 3.8871 4.0796 4.0854 7.3800 7.3803 8.0825 8.0838 9.0403 9.0484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9399 0.9186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1402-0.1597 ( 2686 PWs) bands (ev): -28.5142 -28.5142 -24.3455 -24.3454 -17.3536 -17.3535 -12.0387 -12.0382 -11.7967 -11.7965 -11.6931 -11.6928 -6.0992 -6.0967 -4.6149 -4.6057 -3.2187 -3.2119 -2.7976 -2.7933 0.8328 0.8414 3.1556 3.1558 3.8790 3.8834 4.2859 4.2912 7.3770 7.3772 7.7408 7.7411 9.2861 9.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2660-0.0488 ( 2706 PWs) bands (ev): -28.4857 -28.4857 -24.2919 -24.2918 -17.4673 -17.4671 -12.1973 -12.1970 -11.8609 -11.8607 -11.6769 -11.6767 -5.9913 -5.9875 -4.7501 -4.7393 -3.2554 -3.2495 -2.9047 -2.9007 1.4371 1.4478 3.1163 3.1167 3.7884 3.7952 5.1642 5.1725 7.2526 7.2565 7.7221 7.7268 9.1772 9.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2660 0.0783 ( 2708 PWs) bands (ev): -28.4856 -28.4856 -24.2921 -24.2921 -17.4672 -17.4670 -12.1970 -12.1967 -11.8604 -11.8602 -11.6719 -11.6718 -6.0070 -6.0031 -4.7635 -4.7526 -3.2540 -3.2479 -2.9033 -2.8992 1.4378 1.4485 3.2149 3.2152 3.7954 3.8022 5.1280 5.1362 7.4668 7.4725 7.7757 7.7834 8.9083 8.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2660-0.3032 ( 2710 PWs) bands (ev): -28.4856 -28.4856 -24.2924 -24.2924 -17.4672 -17.4670 -12.1968 -12.1965 -11.8598 -11.8595 -11.6655 -11.6653 -6.0275 -6.0234 -4.7761 -4.7652 -3.2537 -3.2476 -2.9026 -2.8984 1.4389 1.4496 3.4859 3.4870 3.7982 3.8048 4.8081 4.8154 7.5727 7.5768 8.0481 8.0530 8.6206 8.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2660-0.1760 ( 2704 PWs) bands (ev): -28.4856 -28.4856 -24.2922 -24.2922 -17.4672 -17.4671 -12.1971 -12.1967 -11.8602 -11.8600 -11.6705 -11.6703 -6.0115 -6.0076 -4.7633 -4.7524 -3.2551 -3.2491 -2.9039 -2.8999 1.4382 1.4489 3.3654 3.3659 3.7905 3.7972 4.8593 4.8665 7.4410 7.4456 7.7844 7.7903 9.0262 9.0333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3919-0.0651 ( 2709 PWs) bands (ev): -28.4573 -28.4573 -24.2375 -24.2375 -17.5839 -17.5837 -12.4106 -12.4105 -11.8575 -11.8573 -11.6451 -11.6449 -5.8049 -5.7998 -4.8653 -4.8544 -3.4886 -3.4820 -2.9173 -2.9117 2.0242 2.0354 3.3261 3.3280 3.5943 3.6027 5.8482 5.8562 7.0556 7.0586 7.6770 7.6826 8.8818 8.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3919 0.0620 ( 2719 PWs) bands (ev): -28.4573 -28.4573 -24.2378 -24.2377 -17.5838 -17.5837 -12.4106 -12.4105 -11.8569 -11.8567 -11.6405 -11.6404 -5.8201 -5.8149 -4.8774 -4.8663 -3.4880 -3.4811 -2.9156 -2.9099 2.0265 2.0376 3.4219 3.4248 3.6071 3.6155 5.8401 5.8484 7.1692 7.1723 7.6878 7.6943 8.6731 8.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3919-0.3195 ( 2704 PWs) bands (ev): -28.4572 -28.4572 -24.2380 -24.2380 -17.5838 -17.5836 -12.4105 -12.4105 -11.8561 -11.8559 -11.6347 -11.6345 -5.8387 -5.8334 -4.8889 -4.8777 -3.4884 -3.4814 -2.9142 -2.9086 2.0282 2.0393 3.5614 3.5749 3.6359 3.6491 5.6706 5.6775 7.2699 7.2719 7.8224 7.8277 8.4420 8.4448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3919-0.1923 ( 2704 PWs) bands (ev): -28.4572 -28.4572 -24.2378 -24.2378 -17.5838 -17.5837 -12.4106 -12.4105 -11.8567 -11.8565 -11.6394 -11.6392 -5.8232 -5.8180 -4.8773 -4.8663 -3.4891 -3.4824 -2.9160 -2.9104 2.0260 2.0371 3.4759 3.4824 3.6098 3.6192 5.6780 5.6845 7.1806 7.1827 7.7396 7.7442 8.6970 8.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4889 0.0488 ( 2706 PWs) bands (ev): -28.4460 -28.4459 -24.2150 -24.2150 -17.6341 -17.6340 -12.4979 -12.4977 -11.8469 -11.8466 -11.6314 -11.6311 -5.5893 -5.5849 -4.9603 -4.9533 -3.6261 -3.6202 -2.9646 -2.9590 2.2854 2.2948 3.2842 3.2970 3.4818 3.4943 6.3881 6.3894 6.9145 6.9182 7.2673 7.2695 8.7381 8.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4889 0.1760 ( 2704 PWs) bands (ev): -28.4459 -28.4459 -24.2152 -24.2152 -17.6340 -17.6339 -12.4979 -12.4977 -11.8462 -11.8459 -11.6266 -11.6264 -5.6096 -5.6052 -4.9656 -4.9586 -3.6275 -3.6214 -2.9629 -2.9573 2.2904 2.2997 3.3292 3.3421 3.5630 3.5739 6.3961 6.3976 6.8764 6.8791 7.3074 7.3094 8.5691 8.5706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4889-0.2055 ( 2706 PWs) bands (ev): -28.4458 -28.4458 -24.2155 -24.2155 -17.6339 -17.6339 -12.4979 -12.4978 -11.8455 -11.8452 -11.6214 -11.6211 -5.6322 -5.6278 -4.9704 -4.9635 -3.6292 -3.6229 -2.9605 -2.9549 2.2947 2.3039 3.3540 3.3659 3.6877 3.6968 6.3580 6.3599 6.7618 6.7651 7.4826 7.4838 8.3601 8.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4889-0.0783 ( 2706 PWs) bands (ev): -28.4459 -28.4459 -24.2153 -24.2153 -17.6340 -17.6339 -12.4979 -12.4977 -11.8462 -11.8458 -11.6263 -11.6260 -5.6118 -5.6074 -4.9654 -4.9584 -3.6278 -3.6218 -2.9622 -2.9566 2.2900 2.2993 3.3234 3.3362 3.5836 3.5949 6.3465 6.3482 6.8087 6.8129 7.4296 7.4318 8.5227 8.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3631 0.0326 ( 2703 PWs) bands (ev): -28.4585 -28.4585 -24.2386 -24.2386 -17.5875 -17.5875 -12.4010 -12.4006 -11.8488 -11.8483 -11.6449 -11.6446 -5.6065 -5.6058 -4.7913 -4.7891 -3.7214 -3.7163 -2.9584 -2.9532 2.0985 2.1015 3.0801 3.0903 3.4525 3.4652 5.7635 5.7715 7.3035 7.3040 7.5635 7.5667 8.8191 8.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3631 0.1597 ( 2706 PWs) bands (ev): -28.4584 -28.4584 -24.2389 -24.2389 -17.5875 -17.5874 -12.4011 -12.4007 -11.8480 -11.8475 -11.6396 -11.6393 -5.6317 -5.6311 -4.7920 -4.7898 -3.7240 -3.7187 -2.9578 -2.9525 2.1007 2.1035 3.1407 3.1507 3.5577 3.5696 5.6483 5.6550 7.3117 7.3126 7.5890 7.5922 8.7497 8.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3631-0.2218 ( 2695 PWs) bands (ev): -28.4584 -28.4583 -24.2391 -24.2391 -17.5874 -17.5874 -12.4010 -12.4006 -11.8472 -11.8466 -11.6345 -11.6341 -5.6565 -5.6559 -4.7941 -4.7919 -3.7260 -3.7207 -2.9552 -2.9499 2.1035 2.1062 3.1779 3.1870 3.6830 3.6937 5.5702 5.5761 7.3219 7.3225 7.6432 7.6463 8.5839 8.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3631-0.0946 ( 2707 PWs) bands (ev): -28.4584 -28.4584 -24.2389 -24.2389 -17.5874 -17.5874 -12.4010 -12.4006 -11.8480 -11.8474 -11.6400 -11.6395 -5.6313 -5.6307 -4.7935 -4.7913 -3.7235 -3.7184 -2.9559 -2.9506 2.1015 2.1044 3.1320 3.1422 3.5456 3.5580 5.7042 5.7115 7.3239 7.3245 7.5938 7.5979 8.6528 8.6537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2373 0.0163 ( 2701 PWs) bands (ev): -28.4873 -28.4873 -24.2934 -24.2934 -17.4727 -17.4726 -12.1822 -12.1815 -11.8494 -11.8487 -11.6769 -11.6764 -5.7934 -5.7922 -4.4140 -4.4072 -3.8663 -3.8597 -2.8434 -2.8384 1.4968 1.4982 2.9741 2.9796 3.4094 3.4187 5.0723 5.0792 7.7084 7.7138 7.9281 7.9346 8.9295 8.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2373 0.1434 ( 2702 PWs) bands (ev): -28.4873 -28.4873 -24.2937 -24.2937 -17.4727 -17.4726 -12.1821 -12.1813 -11.8487 -11.8480 -11.6709 -11.6704 -5.8205 -5.8194 -4.4147 -4.4079 -3.8688 -3.8622 -2.8434 -2.8383 1.4974 1.4988 3.1420 3.1512 3.4719 3.4845 4.8372 4.8432 7.7113 7.7169 7.9743 7.9802 9.0039 9.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2373-0.2380 ( 2703 PWs) bands (ev): -28.4872 -28.4872 -24.2940 -24.2940 -17.4726 -17.4726 -12.1818 -12.1811 -11.8481 -11.8473 -11.6653 -11.6648 -5.8458 -5.8447 -4.4184 -4.4115 -3.8696 -3.8630 -2.8420 -2.8368 1.4980 1.4993 3.2479 3.2572 3.6142 3.6270 4.6254 4.6308 7.7629 7.7669 8.0397 8.0445 8.9736 8.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2373-0.1109 ( 2699 PWs) bands (ev): -28.4873 -28.4873 -24.2937 -24.2937 -17.4726 -17.4726 -12.1820 -12.1813 -11.8487 -11.8479 -11.6714 -11.6709 -5.8188 -5.8176 -4.4178 -4.4109 -3.8671 -3.8606 -2.8420 -2.8369 1.4974 1.4988 3.1134 3.1219 3.4511 3.4629 4.9268 4.9328 7.7813 7.7869 7.9469 7.9544 8.9122 8.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1114 0.0000 ( 2683 PWs) bands (ev): -28.5154 -28.5154 -24.3462 -24.3462 -17.3576 -17.3576 -12.0286 -12.0279 -11.7879 -11.7872 -11.7008 -11.7002 -5.9601 -5.9595 -4.1342 -4.1315 -3.9368 -3.9366 -2.6729 -2.6690 0.8602 0.8605 2.7483 2.7490 3.5800 3.5833 4.6619 4.6661 7.5570 7.5572 7.9058 7.9072 9.1077 9.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1114 0.1272 ( 2701 PWs) bands (ev): -28.5154 -28.5154 -24.3465 -24.3465 -17.3576 -17.3575 -12.0275 -12.0268 -11.7880 -11.7873 -11.6946 -11.6940 -5.9881 -5.9876 -4.1379 -4.1350 -3.9373 -3.9370 -2.6724 -2.6685 0.8607 0.8609 2.9975 2.9992 3.5812 3.5849 4.3955 4.3987 7.5426 7.5433 8.0207 8.0216 9.1791 9.1825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1114-0.2543 ( 2708 PWs) bands (ev): -28.5153 -28.5153 -24.3468 -24.3468 -17.3576 -17.3575 -12.0265 -12.0257 -11.7881 -11.7874 -11.6882 -11.6877 -6.0160 -6.0155 -4.1414 -4.1383 -3.9377 -3.9374 -2.6719 -2.6679 0.8612 0.8614 3.4265 3.4363 3.5627 3.5741 3.9645 3.9668 7.5284 7.5285 8.1583 8.1587 9.2266 9.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0369 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1114-0.1272 ( 2701 PWs) bands (ev): -28.5154 -28.5154 -24.3465 -24.3465 -17.3576 -17.3575 -12.0275 -12.0268 -11.7880 -11.7873 -11.6946 -11.6940 -5.9881 -5.9876 -4.1379 -4.1350 -3.9373 -3.9370 -2.6724 -2.6685 0.8607 0.8609 2.9975 2.9992 3.5812 3.5849 4.3955 4.3987 7.5426 7.5433 8.0207 8.0216 9.1792 9.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0288-0.0326 ( 2701 PWs) bands (ev): -28.4979 -28.4979 -24.3139 -24.3139 -17.4264 -17.4263 -12.1942 -12.1937 -11.7944 -11.7939 -11.6546 -11.6546 -5.9190 -5.9165 -4.5495 -4.5394 -3.5891 -3.5826 -2.7814 -2.7796 1.2475 1.2536 2.9956 2.9968 3.5865 3.5918 4.9711 4.9778 7.3306 7.3361 7.7116 7.7197 9.2120 9.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0288 0.0946 ( 2701 PWs) bands (ev): -28.4978 -28.4978 -24.3141 -24.3141 -17.4264 -17.4262 -12.1940 -12.1935 -11.7919 -11.7915 -11.6510 -11.6509 -5.9406 -5.9380 -4.5590 -4.5488 -3.5877 -3.5812 -2.7794 -2.7776 1.2477 1.2538 3.1420 3.1438 3.5921 3.5976 4.8655 4.8715 7.4252 7.4309 7.8174 7.8257 9.0318 9.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0288-0.2869 ( 2692 PWs) bands (ev): -28.4977 -28.4977 -24.3144 -24.3144 -17.4263 -17.4262 -12.1938 -12.1933 -11.7893 -11.7888 -11.6464 -11.6463 -5.9666 -5.9641 -4.5645 -4.5543 -3.5884 -3.5819 -2.7789 -2.7771 1.2483 1.2544 3.4748 3.4827 3.5943 3.6048 4.4901 4.4954 7.4313 7.4350 8.0237 8.0280 8.8936 8.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0288-0.1597 ( 2699 PWs) bands (ev): -28.4978 -28.4978 -24.3142 -24.3142 -17.4264 -17.4263 -12.1941 -12.1935 -11.7916 -11.7911 -11.6502 -11.6502 -5.9450 -5.9425 -4.5553 -4.5453 -3.5898 -3.5833 -2.7808 -2.7791 1.2481 1.2542 3.2683 3.2714 3.5896 3.5962 4.6554 4.6613 7.3736 7.3785 7.8271 7.8330 9.1385 9.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1546-0.0488 ( 2706 PWs) bands (ev): -28.4857 -28.4857 -24.2919 -24.2918 -17.4673 -17.4671 -12.1973 -12.1970 -11.8609 -11.8607 -11.6769 -11.6767 -5.9913 -5.9875 -4.7501 -4.7393 -3.2554 -3.2495 -2.9047 -2.9007 1.4371 1.4478 3.1163 3.1167 3.7884 3.7952 5.1642 5.1725 7.2526 7.2565 7.7221 7.7268 9.1773 9.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1546 0.0783 ( 2708 PWs) bands (ev): -28.4856 -28.4856 -24.2921 -24.2921 -17.4672 -17.4670 -12.1970 -12.1967 -11.8604 -11.8602 -11.6719 -11.6718 -6.0070 -6.0031 -4.7635 -4.7526 -3.2540 -3.2479 -2.9033 -2.8992 1.4378 1.4485 3.2149 3.2152 3.7954 3.8022 5.1280 5.1362 7.4668 7.4725 7.7757 7.7834 8.9083 8.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1546-0.3032 ( 2710 PWs) bands (ev): -28.4856 -28.4856 -24.2924 -24.2924 -17.4672 -17.4670 -12.1968 -12.1965 -11.8598 -11.8595 -11.6655 -11.6653 -6.0275 -6.0234 -4.7761 -4.7652 -3.2537 -3.2476 -2.9026 -2.8984 1.4389 1.4496 3.4859 3.4870 3.7982 3.8048 4.8081 4.8154 7.5727 7.5768 8.0481 8.0530 8.6206 8.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1546-0.1760 ( 2704 PWs) bands (ev): -28.4856 -28.4856 -24.2922 -24.2922 -17.4672 -17.4671 -12.1971 -12.1967 -11.8602 -11.8600 -11.6705 -11.6703 -6.0115 -6.0076 -4.7633 -4.7524 -3.2551 -3.2491 -2.9039 -2.8999 1.4382 1.4489 3.3654 3.3659 3.7905 3.7972 4.8593 4.8665 7.4410 7.4456 7.7844 7.7903 9.0263 9.0334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2804-0.0651 ( 2700 PWs) bands (ev): -28.4577 -28.4577 -24.2393 -24.2393 -17.5726 -17.5724 -12.2318 -12.2316 -12.0259 -12.0259 -11.6627 -11.6626 -5.9771 -5.9723 -4.8554 -4.8439 -3.2362 -3.2320 -2.9949 -2.9881 1.9412 1.9547 3.2682 3.2690 3.8764 3.8861 5.5582 5.5672 7.1861 7.1920 8.0934 8.0943 9.0057 9.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9612 0.9240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2804 0.0620 ( 2701 PWs) bands (ev): -28.4577 -28.4576 -24.2395 -24.2395 -17.5725 -17.5723 -12.2316 -12.2314 -12.0260 -12.0259 -11.6577 -11.6577 -5.9888 -5.9838 -4.8703 -4.8586 -3.2345 -3.2303 -2.9944 -2.9876 1.9425 1.9560 3.3445 3.3451 3.8839 3.8935 5.5752 5.5846 7.4302 7.4368 8.1204 8.1215 8.7308 8.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9347 0.8754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2804-0.3195 ( 2697 PWs) bands (ev): -28.4576 -28.4576 -24.2398 -24.2397 -17.5725 -17.5723 -12.2313 -12.2311 -12.0260 -12.0260 -11.6510 -11.6509 -6.0034 -5.9982 -4.8873 -4.8756 -3.2338 -3.2296 -2.9942 -2.9876 1.9443 1.9579 3.5186 3.5189 3.8865 3.8962 5.3696 5.3778 8.0272 8.0295 8.1023 8.1037 8.2663 8.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9217 0.8527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2804-0.1923 ( 2700 PWs) bands (ev): -28.4576 -28.4576 -24.2396 -24.2395 -17.5726 -17.5724 -12.2316 -12.2313 -12.0260 -12.0259 -11.6560 -11.6559 -5.9915 -5.9865 -4.8729 -4.8613 -3.2354 -3.2313 -2.9948 -2.9881 1.9430 1.9566 3.4379 3.4386 3.8790 3.8887 5.3482 5.3557 7.5272 7.5303 8.0762 8.0772 8.8176 8.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9534 0.9095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4062-0.0814 ( 2721 PWs) bands (ev): -28.4302 -28.4302 -24.1859 -24.1859 -17.6818 -17.6816 -12.3875 -12.3874 -12.0615 -12.0614 -11.6342 -11.6341 -5.8333 -5.8275 -4.9254 -4.9138 -3.4408 -3.4348 -3.0266 -3.0194 2.4442 2.4590 3.3776 3.3792 3.8078 3.8198 5.8688 5.8737 7.1103 7.1142 8.1655 8.1702 8.7384 8.7418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4062 0.0457 ( 2714 PWs) bands (ev): -28.4301 -28.4301 -24.1861 -24.1860 -17.6817 -17.6815 -12.3875 -12.3873 -12.0615 -12.0613 -11.6295 -11.6295 -5.8438 -5.8378 -4.9398 -4.9280 -3.4393 -3.4332 -3.0266 -3.0194 2.4485 2.4633 3.4588 3.4607 3.8177 3.8297 5.9141 5.9200 7.2363 7.2407 8.1455 8.1499 8.5221 8.5254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4062-0.3357 ( 2710 PWs) bands (ev): -28.4300 -28.4300 -24.1863 -24.1863 -17.6817 -17.6815 -12.3874 -12.3873 -12.0614 -12.0613 -11.6235 -11.6234 -5.8561 -5.8498 -4.9563 -4.9443 -3.4386 -3.4324 -3.0271 -3.0199 2.4522 2.4670 3.5751 3.5788 3.8263 3.8385 5.8067 5.8120 7.7597 7.7634 7.9297 7.9323 8.2399 8.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4062-0.2086 ( 2708 PWs) bands (ev): -28.4301 -28.4301 -24.1861 -24.1861 -17.6817 -17.6816 -12.3874 -12.3873 -12.0615 -12.0613 -11.6282 -11.6280 -5.8454 -5.8393 -4.9423 -4.9305 -3.4401 -3.4340 -3.0271 -3.0199 2.4481 2.4628 3.4928 3.4955 3.8155 3.8276 5.7593 5.7637 7.4282 7.4305 8.1489 8.1529 8.4505 8.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4745 0.0326 ( 2713 PWs) bands (ev): -28.4193 -28.4193 -24.1640 -24.1639 -17.7295 -17.7294 -12.4661 -12.4658 -12.0484 -12.0481 -11.6224 -11.6221 -5.5847 -5.5778 -5.0310 -5.0206 -3.5613 -3.5540 -3.1181 -3.1105 2.6529 2.6672 3.3829 3.3911 3.6325 3.6456 5.9027 5.9033 7.2172 7.2188 7.9453 7.9522 8.5429 8.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4745 0.1597 ( 2713 PWs) bands (ev): -28.4193 -28.4193 -24.1642 -24.1641 -17.7294 -17.7294 -12.4662 -12.4659 -12.0483 -12.0480 -11.6175 -11.6173 -5.5981 -5.5911 -5.0412 -5.0307 -3.5614 -3.5539 -3.1184 -3.1108 2.6650 2.6794 3.4462 3.4581 3.6684 3.6823 5.9339 5.9344 7.2490 7.2509 7.9035 7.9111 8.4386 8.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4745-0.2218 ( 2707 PWs) bands (ev): -28.4192 -28.4192 -24.1644 -24.1644 -17.7294 -17.7293 -12.4662 -12.4659 -12.0482 -12.0479 -11.6119 -11.6117 -5.6136 -5.6065 -5.0519 -5.0414 -3.5615 -3.5538 -3.1187 -3.1110 2.6763 2.6907 3.4904 3.5052 3.7354 3.7492 5.9124 5.9132 7.4846 7.4864 7.8192 7.8230 8.1662 8.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4745-0.0946 ( 2715 PWs) bands (ev): -28.4193 -28.4193 -24.1642 -24.1642 -17.7295 -17.7294 -12.4661 -12.4658 -12.0483 -12.0480 -11.6168 -11.6166 -5.5998 -5.5928 -5.0422 -5.0318 -3.5614 -3.5539 -3.1184 -3.1108 2.6653 2.6797 3.4417 3.4539 3.6791 3.6931 5.8801 5.8805 7.4058 7.4078 7.9437 7.9483 8.2174 8.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3487 0.0163 ( 2710 PWs) bands (ev): -28.4318 -28.4318 -24.1875 -24.1875 -17.6868 -17.6867 -12.3769 -12.3763 -12.0439 -12.0434 -11.6365 -11.6361 -5.4779 -5.4757 -4.9717 -4.9689 -3.6388 -3.6314 -3.1434 -3.1356 2.5879 2.5984 3.0266 3.0397 3.5565 3.5700 5.6890 5.6939 7.5590 7.5607 8.0994 8.1049 8.5021 8.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3487 0.1434 ( 2706 PWs) bands (ev): -28.4318 -28.4318 -24.1877 -24.1877 -17.6867 -17.6867 -12.3771 -12.3764 -12.0438 -12.0433 -11.6310 -11.6306 -5.5006 -5.4985 -4.9730 -4.9703 -3.6406 -3.6329 -3.1437 -3.1358 2.5949 2.6050 3.0722 3.0856 3.6418 3.6549 5.6529 5.6570 7.5433 7.5446 8.0667 8.0734 8.5435 8.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3487-0.2380 ( 2710 PWs) bands (ev): -28.4317 -28.4317 -24.1879 -24.1879 -17.6867 -17.6866 -12.3771 -12.3765 -12.0438 -12.0432 -11.6254 -11.6250 -5.5241 -5.5221 -4.9746 -4.9719 -3.6421 -3.6342 -3.1433 -3.1353 2.6044 2.6141 3.1038 3.1171 3.7446 3.7570 5.6201 5.6233 7.5899 7.5924 8.0491 8.0527 8.4154 8.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3487-0.1109 ( 2710 PWs) bands (ev): -28.4318 -28.4318 -24.1877 -24.1877 -17.6867 -17.6867 -12.3769 -12.3764 -12.0439 -12.0433 -11.6309 -11.6305 -5.5016 -5.4994 -4.9733 -4.9706 -3.6403 -3.6328 -3.1431 -3.1352 2.5990 2.6091 3.0636 3.0770 3.6423 3.6555 5.6669 5.6711 7.6141 7.6181 8.0929 8.0958 8.3370 8.3398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2229 0.0000 ( 2696 PWs) bands (ev): -28.4601 -28.4600 -24.2415 -24.2415 -17.5799 -17.5799 -12.2145 -12.2135 -12.0035 -12.0026 -11.6655 -11.6650 -5.6280 -5.6274 -4.6553 -4.6548 -3.7716 -3.7655 -3.0237 -3.0164 2.0754 2.0758 2.9194 2.9283 3.4475 3.4604 5.3640 5.3713 7.9378 7.9386 8.4420 8.4434 8.6799 8.6814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2229 0.1272 ( 2712 PWs) bands (ev): -28.4600 -28.4600 -24.2418 -24.2418 -17.5799 -17.5799 -12.2144 -12.2134 -12.0036 -12.0027 -11.6595 -11.6590 -5.6532 -5.6527 -4.6562 -4.6558 -3.7739 -3.7676 -3.0235 -3.0161 2.0763 2.0766 2.9897 2.9992 3.5483 3.5614 5.2493 5.2557 7.9073 7.9098 8.4252 8.4301 8.7941 8.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2229-0.2543 ( 2710 PWs) bands (ev): -28.4600 -28.4600 -24.2420 -24.2420 -17.5799 -17.5798 -12.2143 -12.2132 -12.0037 -12.0027 -11.6534 -11.6529 -5.6782 -5.6778 -4.6571 -4.6566 -3.7761 -3.7695 -3.0231 -3.0157 2.0771 2.0773 3.0454 3.0545 3.6944 3.7067 5.0998 5.1052 7.9129 7.9140 8.3908 8.3939 8.8200 8.8267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2229-0.1272 ( 2712 PWs) bands (ev): -28.4600 -28.4600 -24.2418 -24.2418 -17.5799 -17.5799 -12.2144 -12.2134 -12.0036 -12.0027 -11.6595 -11.6590 -5.6532 -5.6527 -4.6562 -4.6558 -3.7739 -3.7676 -3.0235 -3.0161 2.0763 2.0766 2.9897 2.9992 3.5483 3.5614 5.2493 5.2557 7.9073 7.9098 8.4252 8.4301 8.7941 8.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0971-0.0163 ( 2701 PWs) bands (ev): -28.4873 -28.4873 -24.2934 -24.2934 -17.4727 -17.4726 -12.1822 -12.1815 -11.8494 -11.8487 -11.6769 -11.6764 -5.7934 -5.7922 -4.4140 -4.4072 -3.8663 -3.8597 -2.8434 -2.8384 1.4968 1.4982 2.9741 2.9796 3.4094 3.4187 5.0723 5.0792 7.7084 7.7138 7.9281 7.9346 8.9294 8.9340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0971 0.1109 ( 2699 PWs) bands (ev): -28.4873 -28.4873 -24.2937 -24.2937 -17.4726 -17.4726 -12.1820 -12.1813 -11.8487 -11.8479 -11.6714 -11.6709 -5.8188 -5.8176 -4.4178 -4.4109 -3.8671 -3.8606 -2.8420 -2.8369 1.4974 1.4988 3.1134 3.1219 3.4511 3.4629 4.9268 4.9328 7.7813 7.7869 7.9469 7.9544 8.9122 8.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0971-0.2706 ( 2703 PWs) bands (ev): -28.4872 -28.4872 -24.2940 -24.2940 -17.4726 -17.4726 -12.1818 -12.1811 -11.8481 -11.8473 -11.6653 -11.6648 -5.8458 -5.8447 -4.4184 -4.4115 -3.8696 -3.8630 -2.8420 -2.8368 1.4980 1.4993 3.2479 3.2572 3.6142 3.6270 4.6254 4.6308 7.7629 7.7669 8.0397 8.0445 8.9736 8.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0971-0.1434 ( 2702 PWs) bands (ev): -28.4873 -28.4873 -24.2937 -24.2937 -17.4727 -17.4726 -12.1821 -12.1813 -11.8487 -11.8480 -11.6709 -11.6704 -5.8205 -5.8194 -4.4147 -4.4079 -3.8688 -3.8622 -2.8434 -2.8383 1.4974 1.4988 3.1420 3.1512 3.4719 3.4845 4.8372 4.8432 7.7113 7.7169 7.9743 7.9802 9.0040 9.0098 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-0.0488 ( 2699 PWs) bands (ev): -28.4690 -28.4690 -24.2590 -24.2590 -17.5454 -17.5453 -12.4192 -12.4189 -11.7867 -11.7865 -11.6255 -11.6254 -5.7158 -5.7127 -4.7653 -4.7571 -3.6709 -3.6669 -2.8662 -2.8660 1.8919 1.8967 3.2407 3.2491 3.4063 3.4174 5.7068 5.7144 7.0014 7.0032 7.6381 7.6438 8.9945 8.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431 0.0783 ( 2710 PWs) bands (ev): -28.4689 -28.4689 -24.2592 -24.2592 -17.5453 -17.5453 -12.4191 -12.4189 -11.7846 -11.7844 -11.6219 -11.6218 -5.7374 -5.7342 -4.7721 -4.7638 -3.6714 -3.6673 -2.8632 -2.8629 1.8927 1.8975 3.3228 3.3335 3.4598 3.4729 5.6502 5.6573 7.0557 7.0584 7.6630 7.6701 8.8446 8.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-0.3032 ( 2706 PWs) bands (ev): -28.4689 -28.4688 -24.2595 -24.2595 -17.5453 -17.5452 -12.4192 -12.4189 -11.7823 -11.7821 -11.6176 -11.6175 -5.7618 -5.7587 -4.7759 -4.7677 -3.6733 -3.6692 -2.8616 -2.8614 1.8933 1.8981 3.3755 3.3809 3.6182 3.6248 5.4634 5.4692 7.0759 7.0782 7.7556 7.7606 8.7101 8.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-0.1760 ( 2698 PWs) bands (ev): -28.4689 -28.4689 -24.2592 -24.2592 -17.5454 -17.5453 -12.4192 -12.4190 -11.7843 -11.7841 -11.6213 -11.6212 -5.7402 -5.7371 -4.7694 -4.7613 -3.6728 -3.6688 -2.8646 -2.8645 1.8926 1.8974 3.3425 3.3511 3.4929 3.5031 5.5337 5.5399 7.0366 7.0384 7.6997 7.7039 8.8731 8.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690-0.0651 ( 2709 PWs) bands (ev): -28.4573 -28.4573 -24.2375 -24.2375 -17.5839 -17.5837 -12.4106 -12.4105 -11.8575 -11.8573 -11.6451 -11.6449 -5.8049 -5.7998 -4.8653 -4.8544 -3.4886 -3.4820 -2.9173 -2.9117 2.0242 2.0354 3.3261 3.3280 3.5943 3.6027 5.8482 5.8562 7.0556 7.0586 7.6770 7.6826 8.8818 8.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690 0.0620 ( 2719 PWs) bands (ev): -28.4573 -28.4573 -24.2378 -24.2377 -17.5838 -17.5837 -12.4106 -12.4105 -11.8569 -11.8567 -11.6405 -11.6404 -5.8201 -5.8149 -4.8774 -4.8663 -3.4880 -3.4811 -2.9156 -2.9099 2.0265 2.0376 3.4219 3.4248 3.6071 3.6155 5.8401 5.8484 7.1692 7.1723 7.6878 7.6943 8.6731 8.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690-0.3195 ( 2704 PWs) bands (ev): -28.4572 -28.4572 -24.2380 -24.2380 -17.5838 -17.5836 -12.4105 -12.4105 -11.8561 -11.8559 -11.6347 -11.6345 -5.8387 -5.8334 -4.8889 -4.8777 -3.4884 -3.4814 -2.9142 -2.9086 2.0282 2.0393 3.5614 3.5749 3.6359 3.6491 5.6706 5.6775 7.2699 7.2719 7.8224 7.8277 8.4420 8.4448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1690-0.1923 ( 2704 PWs) bands (ev): -28.4572 -28.4572 -24.2378 -24.2378 -17.5838 -17.5837 -12.4106 -12.4105 -11.8567 -11.8565 -11.6394 -11.6392 -5.8232 -5.8180 -4.8773 -4.8663 -3.4891 -3.4824 -2.9160 -2.9104 2.0260 2.0371 3.4759 3.4824 3.6098 3.6192 5.6780 5.6845 7.1806 7.1827 7.7396 7.7442 8.6970 8.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2948-0.0814 ( 2721 PWs) bands (ev): -28.4302 -28.4302 -24.1859 -24.1859 -17.6818 -17.6816 -12.3875 -12.3874 -12.0615 -12.0614 -11.6342 -11.6341 -5.8333 -5.8275 -4.9254 -4.9138 -3.4408 -3.4348 -3.0266 -3.0194 2.4442 2.4590 3.3776 3.3792 3.8078 3.8198 5.8688 5.8737 7.1103 7.1142 8.1655 8.1702 8.7384 8.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2948 0.0457 ( 2714 PWs) bands (ev): -28.4301 -28.4301 -24.1861 -24.1860 -17.6817 -17.6815 -12.3875 -12.3873 -12.0615 -12.0613 -11.6295 -11.6295 -5.8438 -5.8378 -4.9398 -4.9280 -3.4393 -3.4332 -3.0266 -3.0194 2.4485 2.4633 3.4588 3.4607 3.8177 3.8297 5.9141 5.9200 7.2363 7.2407 8.1455 8.1499 8.5221 8.5254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2948-0.3357 ( 2710 PWs) bands (ev): -28.4300 -28.4300 -24.1863 -24.1863 -17.6817 -17.6815 -12.3874 -12.3873 -12.0614 -12.0613 -11.6235 -11.6234 -5.8561 -5.8498 -4.9563 -4.9443 -3.4386 -3.4324 -3.0271 -3.0199 2.4522 2.4670 3.5751 3.5788 3.8263 3.8385 5.8067 5.8120 7.7597 7.7634 7.9297 7.9323 8.2399 8.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2948-0.2086 ( 2708 PWs) bands (ev): -28.4301 -28.4301 -24.1861 -24.1861 -17.6817 -17.6816 -12.3874 -12.3873 -12.0615 -12.0613 -11.6282 -11.6280 -5.8454 -5.8393 -4.9423 -4.9305 -3.4401 -3.4340 -3.0271 -3.0199 2.4481 2.4628 3.4928 3.4955 3.8155 3.8276 5.7593 5.7637 7.4282 7.4305 8.1489 8.1529 8.4505 8.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4206-0.0977 ( 2731 PWs) bands (ev): -28.4032 -28.4032 -24.1332 -24.1332 -17.7831 -17.7829 -12.4130 -12.4130 -12.2127 -12.2127 -11.6084 -11.6084 -5.7339 -5.7275 -4.9775 -4.9662 -3.5379 -3.5356 -3.1402 -3.1351 2.9185 2.9340 3.4141 3.4157 3.8963 3.9097 5.5829 5.5839 7.1038 7.1064 8.4323 8.4336 8.9091 8.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8517 0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4206 0.0295 ( 2726 PWs) bands (ev): -28.4032 -28.4032 -24.1334 -24.1334 -17.7830 -17.7828 -12.4132 -12.4132 -12.2126 -12.2126 -11.6040 -11.6039 -5.7423 -5.7358 -4.9921 -4.9805 -3.5355 -3.5332 -3.1419 -3.1368 2.9253 2.9409 3.4985 3.4999 3.9049 3.9185 5.6322 5.6339 7.1815 7.1844 8.2933 8.2944 8.6594 8.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7526 0.5288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4206-0.3520 ( 2724 PWs) bands (ev): -28.4031 -28.4031 -24.1337 -24.1336 -17.7829 -17.7828 -12.4132 -12.4132 -12.2126 -12.2126 -11.5984 -11.5984 -5.7518 -5.7450 -5.0086 -4.9969 -3.5340 -3.5317 -3.1440 -3.1390 2.9304 2.9461 3.5939 3.5948 3.9093 3.9229 5.5984 5.6003 7.5619 7.5653 8.2237 8.2252 8.2428 8.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6888 0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4206-0.2249 ( 2704 PWs) bands (ev): -28.4031 -28.4031 -24.1335 -24.1334 -17.7830 -17.7829 -12.4130 -12.4130 -12.2126 -12.2126 -11.6028 -11.6028 -5.7431 -5.7365 -4.9944 -4.9829 -3.5364 -3.5341 -3.1423 -3.1374 2.9237 2.9392 3.5082 3.5095 3.9005 3.9139 5.5481 5.5493 7.3882 7.3904 8.3558 8.3571 8.5671 8.5675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8086 0.6108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4602 0.0163 ( 2710 PWs) bands (ev): -28.3925 -28.3925 -24.1115 -24.1114 -17.8269 -17.8269 -12.4632 -12.4629 -12.2257 -12.2255 -11.5973 -11.5972 -5.5112 -5.5040 -5.1022 -5.0924 -3.6074 -3.6045 -3.2412 -3.2374 3.0917 3.1052 3.4784 3.4851 3.7813 3.7924 5.3751 5.3755 7.2414 7.2432 8.2141 8.2176 9.1126 9.1136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4602 0.1434 ( 2724 PWs) bands (ev): -28.3925 -28.3925 -24.1117 -24.1116 -17.8269 -17.8268 -12.4634 -12.4631 -12.2257 -12.2254 -11.5928 -11.5926 -5.5204 -5.5131 -5.1151 -5.1051 -3.6055 -3.6025 -3.2439 -3.2400 3.1150 3.1285 3.5563 3.5606 3.7914 3.8026 5.4004 5.4006 7.2794 7.2812 8.0836 8.0873 8.9357 8.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4602-0.2380 ( 2719 PWs) bands (ev): -28.3924 -28.3924 -24.1119 -24.1119 -17.8268 -17.8267 -12.4636 -12.4633 -12.2257 -12.2254 -11.5877 -11.5875 -5.5306 -5.5230 -5.1286 -5.1184 -3.6039 -3.6008 -3.2467 -3.2429 3.1335 3.1469 3.6341 3.6360 3.8041 3.8156 5.4043 5.4048 7.4851 7.4868 7.9319 7.9351 8.6786 8.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4602-0.1109 ( 2726 PWs) bands (ev): -28.3925 -28.3925 -24.1117 -24.1117 -17.8269 -17.8268 -12.4633 -12.4631 -12.2257 -12.2255 -11.5923 -11.5921 -5.5210 -5.5135 -5.1162 -5.1062 -3.6058 -3.6028 -3.2442 -3.2404 3.1131 3.1265 3.5557 3.5599 3.7891 3.8003 5.3786 5.3787 7.4220 7.4238 8.0444 8.0468 8.8784 8.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3343 0.0000 ( 2720 PWs) bands (ev): -28.4044 -28.4044 -24.1344 -24.1344 -17.7865 -17.7864 -12.4105 -12.4099 -12.1954 -12.1949 -11.6103 -11.6100 -5.3472 -5.3468 -5.1689 -5.1682 -3.6154 -3.6104 -3.2569 -3.2517 3.0066 3.0179 3.2707 3.2724 3.6145 3.6278 5.4483 5.4500 7.5551 7.5577 8.0238 8.0292 9.2737 9.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3343 0.1272 ( 2702 PWs) bands (ev): -28.4044 -28.4043 -24.1346 -24.1346 -17.7864 -17.7863 -12.4107 -12.4100 -12.1954 -12.1948 -11.6051 -11.6049 -5.3683 -5.3679 -5.1707 -5.1701 -3.6150 -3.6098 -3.2591 -3.2537 3.0458 3.0567 3.2810 3.2827 3.6842 3.6976 5.4505 5.4516 7.5996 7.6014 7.9491 7.9542 9.1484 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3343-0.2543 ( 2716 PWs) bands (ev): -28.4043 -28.4043 -24.1348 -24.1348 -17.7863 -17.7863 -12.4109 -12.4102 -12.1954 -12.1948 -11.6001 -11.5998 -5.3894 -5.3891 -5.1724 -5.1718 -3.6146 -3.6092 -3.2612 -3.2557 3.0796 3.0897 3.2910 3.2929 3.7650 3.7779 5.4495 5.4502 7.5978 7.6005 7.9605 7.9666 8.9540 8.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3343-0.1272 ( 2702 PWs) bands (ev): -28.4044 -28.4043 -24.1346 -24.1346 -17.7864 -17.7863 -12.4107 -12.4100 -12.1954 -12.1948 -11.6051 -11.6049 -5.3683 -5.3679 -5.1707 -5.1701 -3.6150 -3.6098 -3.2591 -3.2537 3.0458 3.0567 3.2810 3.2827 3.6842 3.6976 5.4505 5.4516 7.5996 7.6014 7.9491 7.9542 9.1484 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2085-0.0163 ( 2710 PWs) bands (ev): -28.4318 -28.4318 -24.1875 -24.1875 -17.6868 -17.6867 -12.3769 -12.3763 -12.0439 -12.0434 -11.6365 -11.6361 -5.4779 -5.4757 -4.9717 -4.9689 -3.6388 -3.6314 -3.1434 -3.1356 2.5879 2.5984 3.0266 3.0397 3.5565 3.5700 5.6890 5.6939 7.5590 7.5607 8.0994 8.1049 8.5021 8.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2085 0.1109 ( 2710 PWs) bands (ev): -28.4318 -28.4318 -24.1877 -24.1877 -17.6867 -17.6867 -12.3769 -12.3764 -12.0439 -12.0433 -11.6309 -11.6305 -5.5016 -5.4994 -4.9733 -4.9706 -3.6403 -3.6328 -3.1431 -3.1352 2.5990 2.6091 3.0636 3.0770 3.6423 3.6555 5.6669 5.6711 7.6141 7.6181 8.0930 8.0958 8.3370 8.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2085-0.2706 ( 2710 PWs) bands (ev): -28.4317 -28.4317 -24.1879 -24.1879 -17.6867 -17.6866 -12.3771 -12.3765 -12.0438 -12.0432 -11.6254 -11.6250 -5.5241 -5.5221 -4.9746 -4.9719 -3.6421 -3.6342 -3.1433 -3.1353 2.6044 2.6141 3.1038 3.1171 3.7446 3.7570 5.6201 5.6233 7.5899 7.5924 8.0491 8.0527 8.4154 8.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2085-0.1434 ( 2706 PWs) bands (ev): -28.4318 -28.4318 -24.1877 -24.1877 -17.6867 -17.6867 -12.3771 -12.3764 -12.0438 -12.0433 -11.6310 -11.6306 -5.5006 -5.4985 -4.9730 -4.9703 -3.6406 -3.6329 -3.1437 -3.1358 2.5949 2.6050 3.0722 3.0856 3.6418 3.6549 5.6529 5.6570 7.5433 7.5446 8.0667 8.0734 8.5435 8.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0827-0.0326 ( 2703 PWs) bands (ev): -28.4585 -28.4585 -24.2386 -24.2386 -17.5875 -17.5875 -12.4010 -12.4006 -11.8488 -11.8483 -11.6449 -11.6446 -5.6065 -5.6058 -4.7913 -4.7891 -3.7214 -3.7163 -2.9584 -2.9532 2.0985 2.1015 3.0801 3.0903 3.4525 3.4652 5.7635 5.7715 7.3035 7.3040 7.5635 7.5667 8.8191 8.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0827 0.0946 ( 2707 PWs) bands (ev): -28.4584 -28.4584 -24.2389 -24.2389 -17.5874 -17.5874 -12.4010 -12.4006 -11.8480 -11.8474 -11.6400 -11.6395 -5.6313 -5.6307 -4.7935 -4.7913 -3.7235 -3.7184 -2.9559 -2.9506 2.1015 2.1044 3.1320 3.1422 3.5456 3.5580 5.7042 5.7115 7.3239 7.3245 7.5938 7.5979 8.6528 8.6537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0827-0.2869 ( 2695 PWs) bands (ev): -28.4584 -28.4583 -24.2391 -24.2391 -17.5874 -17.5874 -12.4010 -12.4006 -11.8472 -11.8466 -11.6345 -11.6341 -5.6565 -5.6559 -4.7941 -4.7919 -3.7260 -3.7207 -2.9552 -2.9499 2.1035 2.1062 3.1779 3.1870 3.6830 3.6937 5.5702 5.5761 7.3219 7.3225 7.6432 7.6463 8.5839 8.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0827-0.1597 ( 2706 PWs) bands (ev): -28.4584 -28.4584 -24.2389 -24.2389 -17.5875 -17.5874 -12.4011 -12.4007 -11.8480 -11.8475 -11.6396 -11.6393 -5.6317 -5.6311 -4.7920 -4.7898 -3.7240 -3.7187 -2.9578 -2.9525 2.1007 2.1035 3.1407 3.1507 3.5577 3.5696 5.6483 5.6550 7.3117 7.3126 7.5890 7.5922 8.7497 8.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0575 0.0651 ( 2718 PWs) bands (ev): -28.4569 -28.4569 -24.2358 -24.2358 -17.5951 -17.5951 -12.5132 -12.5132 -11.7796 -11.7796 -11.6130 -11.6130 -5.5828 -5.5828 -4.9015 -4.9015 -3.6964 -3.6964 -2.8946 -2.8946 2.1614 2.1614 3.2775 3.2775 3.3878 3.3878 6.4516 6.4516 6.5654 6.5654 7.4341 7.4341 8.8665 8.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0575 0.1923 ( 2706 PWs) bands (ev): -28.4568 -28.4568 -24.2360 -24.2360 -17.5950 -17.5950 -12.5132 -12.5132 -11.7775 -11.7775 -11.6092 -11.6091 -5.6080 -5.6080 -4.9033 -4.9033 -3.6987 -3.6986 -2.8916 -2.8915 2.1629 2.1629 3.2926 3.2932 3.5206 3.5214 6.3977 6.3985 6.5175 6.5193 7.4851 7.4867 8.7677 8.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0575-0.1892 ( 2702 PWs) bands (ev): -28.4568 -28.4568 -24.2363 -24.2363 -17.5949 -17.5949 -12.5132 -12.5132 -11.7755 -11.7755 -11.6053 -11.6053 -5.6330 -5.6330 -4.9051 -4.9051 -3.7008 -3.7008 -2.8886 -2.8886 2.1643 2.1643 3.3078 3.3078 3.6652 3.6652 6.3245 6.3245 6.4817 6.4817 7.5407 7.5407 8.6724 8.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0683 0.0488 ( 2706 PWs) bands (ev): -28.4460 -28.4459 -24.2150 -24.2150 -17.6341 -17.6340 -12.4979 -12.4977 -11.8469 -11.8466 -11.6314 -11.6311 -5.5893 -5.5849 -4.9603 -4.9533 -3.6261 -3.6202 -2.9646 -2.9590 2.2854 2.2948 3.2842 3.2970 3.4818 3.4943 6.3881 6.3894 6.9145 6.9182 7.2673 7.2695 8.7381 8.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0683 0.1760 ( 2704 PWs) bands (ev): -28.4459 -28.4459 -24.2152 -24.2152 -17.6340 -17.6339 -12.4979 -12.4977 -11.8462 -11.8459 -11.6266 -11.6264 -5.6096 -5.6052 -4.9656 -4.9586 -3.6275 -3.6214 -2.9629 -2.9573 2.2904 2.2997 3.3292 3.3421 3.5630 3.5739 6.3961 6.3976 6.8764 6.8791 7.3074 7.3094 8.5691 8.5706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0683-0.2055 ( 2706 PWs) bands (ev): -28.4458 -28.4458 -24.2155 -24.2155 -17.6339 -17.6339 -12.4979 -12.4978 -11.8455 -11.8452 -11.6214 -11.6211 -5.6322 -5.6278 -4.9704 -4.9635 -3.6292 -3.6229 -2.9605 -2.9549 2.2947 2.3039 3.3540 3.3659 3.6877 3.6968 6.3580 6.3599 6.7618 6.7651 7.4826 7.4838 8.3601 8.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0683-0.0783 ( 2706 PWs) bands (ev): -28.4459 -28.4459 -24.2153 -24.2153 -17.6340 -17.6339 -12.4979 -12.4977 -11.8462 -11.8458 -11.6263 -11.6260 -5.6118 -5.6074 -4.9654 -4.9584 -3.6278 -3.6218 -2.9622 -2.9566 2.2900 2.2993 3.3234 3.3362 3.5836 3.5949 6.3465 6.3482 6.8087 6.8129 7.4296 7.4318 8.5227 8.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1941 0.0326 ( 2713 PWs) bands (ev): -28.4193 -28.4193 -24.1640 -24.1639 -17.7295 -17.7294 -12.4661 -12.4658 -12.0484 -12.0481 -11.6224 -11.6221 -5.5847 -5.5778 -5.0310 -5.0206 -3.5613 -3.5540 -3.1181 -3.1105 2.6529 2.6672 3.3829 3.3911 3.6325 3.6456 5.9027 5.9033 7.2172 7.2188 7.9453 7.9522 8.5430 8.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1941 0.1597 ( 2713 PWs) bands (ev): -28.4193 -28.4193 -24.1642 -24.1641 -17.7294 -17.7294 -12.4662 -12.4659 -12.0483 -12.0480 -11.6175 -11.6173 -5.5981 -5.5911 -5.0412 -5.0307 -3.5614 -3.5539 -3.1184 -3.1108 2.6650 2.6794 3.4462 3.4581 3.6684 3.6823 5.9339 5.9344 7.2490 7.2509 7.9035 7.9111 8.4386 8.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1941-0.2218 ( 2707 PWs) bands (ev): -28.4192 -28.4192 -24.1644 -24.1644 -17.7294 -17.7293 -12.4662 -12.4659 -12.0482 -12.0479 -11.6119 -11.6117 -5.6136 -5.6065 -5.0519 -5.0414 -3.5615 -3.5538 -3.1187 -3.1110 2.6763 2.6907 3.4904 3.5052 3.7354 3.7492 5.9124 5.9132 7.4846 7.4864 7.8192 7.8230 8.1662 8.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1941-0.0946 ( 2715 PWs) bands (ev): -28.4193 -28.4193 -24.1642 -24.1642 -17.7295 -17.7294 -12.4661 -12.4658 -12.0483 -12.0480 -11.6168 -11.6166 -5.5998 -5.5928 -5.0422 -5.0318 -3.5614 -3.5539 -3.1184 -3.1108 2.6653 2.6797 3.4417 3.4539 3.6791 3.6931 5.8801 5.8805 7.4058 7.4078 7.9437 7.9483 8.2174 8.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3200 0.0163 ( 2710 PWs) bands (ev): -28.3925 -28.3925 -24.1115 -24.1114 -17.8269 -17.8269 -12.4632 -12.4629 -12.2257 -12.2255 -11.5973 -11.5972 -5.5112 -5.5040 -5.1022 -5.0924 -3.6074 -3.6045 -3.2412 -3.2374 3.0917 3.1052 3.4784 3.4851 3.7813 3.7924 5.3751 5.3755 7.2414 7.2432 8.2141 8.2176 9.1126 9.1136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200 0.1434 ( 2724 PWs) bands (ev): -28.3925 -28.3925 -24.1117 -24.1116 -17.8269 -17.8268 -12.4634 -12.4631 -12.2257 -12.2254 -11.5928 -11.5926 -5.5204 -5.5131 -5.1151 -5.1051 -3.6055 -3.6025 -3.2439 -3.2400 3.1150 3.1285 3.5563 3.5606 3.7914 3.8026 5.4004 5.4006 7.2794 7.2812 8.0836 8.0873 8.9357 8.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200-0.2380 ( 2719 PWs) bands (ev): -28.3924 -28.3924 -24.1119 -24.1119 -17.8268 -17.8267 -12.4636 -12.4633 -12.2257 -12.2254 -11.5877 -11.5875 -5.5306 -5.5230 -5.1286 -5.1184 -3.6039 -3.6008 -3.2467 -3.2429 3.1335 3.1469 3.6341 3.6360 3.8041 3.8156 5.4043 5.4048 7.4851 7.4868 7.9319 7.9351 8.6786 8.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200-0.1109 ( 2726 PWs) bands (ev): -28.3925 -28.3925 -24.1117 -24.1117 -17.8269 -17.8268 -12.4633 -12.4631 -12.2257 -12.2255 -11.5923 -11.5921 -5.5210 -5.5135 -5.1162 -5.1062 -3.6058 -3.6028 -3.2442 -3.2404 3.1131 3.1265 3.5557 3.5599 3.7891 3.8003 5.3786 5.3787 7.4220 7.4238 8.0444 8.0468 8.8784 8.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5608 0.1303 ( 2742 PWs) bands (ev): -28.3813 -28.3813 -24.0893 -24.0893 -17.8679 -17.8679 -12.4895 -12.4895 -12.2698 -12.2698 -11.5858 -11.5858 -5.4164 -5.4164 -5.1789 -5.1789 -3.6415 -3.6415 -3.2884 -3.2884 3.3260 3.3260 3.4497 3.4497 3.9019 3.9019 5.1680 5.1680 7.1796 7.1796 8.2291 8.2291 9.1962 9.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7915 0.7915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5608 0.2574 ( 2717 PWs) bands (ev): -28.3812 -28.3812 -24.0894 -24.0894 -17.8678 -17.8678 -12.4897 -12.4897 -12.2697 -12.2696 -11.5810 -11.5810 -5.4229 -5.4228 -5.1942 -5.1942 -3.6391 -3.6391 -3.2921 -3.2920 3.3410 3.3411 3.5405 3.5406 3.9028 3.9029 5.1840 5.1842 7.2612 7.2616 8.0716 8.0717 8.9779 8.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7801 0.7794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5608-0.1241 ( 2720 PWs) bands (ev): -28.3812 -28.3812 -24.0897 -24.0897 -17.8677 -17.8677 -12.4900 -12.4900 -12.2696 -12.2696 -11.5764 -11.5764 -5.4299 -5.4299 -5.2087 -5.2087 -3.6367 -3.6367 -3.2956 -3.2956 3.3563 3.3563 3.6337 3.6337 3.9040 3.9040 5.2005 5.2005 7.3642 7.3642 7.9327 7.9327 8.7545 8.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7658 0.7658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9201 ev ! total energy = -143.62734498 Ry Harris-Foulkes estimate = -143.62734498 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.96180738 Ry hartree contribution = 65.72574653 Ry xc contribution = -32.24199372 Ry ewald contribution = -66.14919079 Ry smearing contrib. (-TS) = -0.00009962 Ry convergence has been achieved in 18 iterations Writing output data file KNO2.save init_run : 6.14s CPU 17.63s WALL ( 1 calls) electrons : 263.81s CPU 272.70s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 5.78s WALL ( 1 calls) potinit : 0.66s CPU 2.11s WALL ( 1 calls) Called by electrons: c_bands : 228.01s CPU 234.45s WALL ( 18 calls) sum_band : 32.77s CPU 33.96s WALL ( 18 calls) v_of_rho : 0.42s CPU 1.23s WALL ( 19 calls) v_h : 0.01s CPU 0.03s WALL ( 19 calls) v_xc : 0.40s CPU 0.81s WALL ( 19 calls) newd : 2.27s CPU 2.56s WALL ( 19 calls) mix_rho : 0.55s CPU 1.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.71s WALL ( 4884 calls) cegterg : 219.97s CPU 225.75s WALL ( 2376 calls) Called by sum_band: sum_band:bec : 1.35s CPU 2.44s WALL ( 2376 calls) addusdens : 0.79s CPU 0.79s WALL ( 18 calls) Called by *egterg: h_psi : 128.36s CPU 136.03s WALL ( 9209 calls) s_psi : 7.53s CPU 8.08s WALL ( 9209 calls) g_psi : 0.12s CPU 0.22s WALL ( 6701 calls) cdiaghg : 50.29s CPU 49.47s WALL ( 9077 calls) cegterg:over : 15.46s CPU 13.92s WALL ( 6701 calls) cegterg:upda : 0.77s CPU 2.67s WALL ( 6701 calls) cegterg:last : 0.37s CPU 1.16s WALL ( 2376 calls) Called by h_psi: h_psi:vloc : 110.48s CPU 116.92s WALL ( 9209 calls) h_psi:vnl : 17.76s CPU 18.82s WALL ( 9209 calls) add_vuspsi : 3.13s CPU 6.28s WALL ( 9209 calls) General routines calbec : 20.09s CPU 16.76s WALL ( 11585 calls) fft : 0.55s CPU 1.46s WALL ( 573 calls) ffts : 0.18s CPU 0.53s WALL ( 148 calls) fftw : 128.51s CPU 134.92s WALL ( 979196 calls) interpolate : 0.31s CPU 0.67s WALL ( 148 calls) Parallel routines fft_scatter : 89.98s CPU 93.56s WALL ( 979917 calls) PWSCF : 4m45.57s CPU 5m39.13s WALL This run was terminated on: 19:53:28 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=