Program PWSCF v.5.1.1 starts on 31May2015 at 19:27:23 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D 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 34 12 3 2864 611 100 Max 35 13 4 2877 640 116 Sum 1651 595 187 137681 29903 5269 bravais-lattice index = 14 lattice parameter (alat) = 6.4559 a.u. unit-cell volume = 589.5253 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 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)= 6.455937 celldm(2)= 1.000000 celldm(3)= 2.594008 celldm(4)= 0.185090 celldm(5)= 0.185090 celldm(6)= 0.502554 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.502554 0.864546 0.000000 ) a(3) = ( 0.480125 0.276257 2.534174 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.581292 -0.126092 ) b(2) = ( 0.000000 1.156676 -0.126092 ) b(3) = ( 0.000000 0.000000 0.394606 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 122 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1315353), wk = 0.0082305 k( 3) = ( 0.0000000 0.1285196 -0.0140102), wk = 0.0082305 k( 4) = ( 0.0000000 0.1285196 0.1175250), wk = 0.0082305 k( 5) = ( 0.0000000 0.1285196 -0.1455455), wk = 0.0082305 k( 6) = ( 0.0000000 0.2570392 -0.0280205), wk = 0.0082305 k( 7) = ( 0.0000000 0.2570392 0.1035148), wk = 0.0082305 k( 8) = ( 0.0000000 0.2570392 -0.1595558), wk = 0.0082305 k( 9) = ( 0.0000000 0.3855588 -0.0420307), wk = 0.0082305 k( 10) = ( 0.0000000 0.3855588 0.0895046), wk = 0.0082305 k( 11) = ( 0.0000000 0.3855588 -0.1735660), wk = 0.0082305 k( 12) = ( 0.0000000 0.5140784 -0.0560410), wk = 0.0082305 k( 13) = ( 0.0000000 0.5140784 0.0754943), wk = 0.0082305 k( 14) = ( 0.0000000 0.5140784 -0.1875762), wk = 0.0082305 k( 15) = ( 0.1111111 -0.0645880 -0.0140102), wk = 0.0082305 k( 16) = ( 0.1111111 -0.0645880 0.1175250), wk = 0.0082305 k( 17) = ( 0.1111111 -0.0645880 -0.1455455), wk = 0.0082305 k( 18) = ( 0.1111111 0.0639316 -0.0280205), wk = 0.0082305 k( 19) = ( 0.1111111 0.0639316 0.1035148), wk = 0.0082305 k( 20) = ( 0.1111111 0.0639316 -0.1595558), wk = 0.0082305 k( 21) = ( 0.1111111 0.1924512 -0.0420307), wk = 0.0082305 k( 22) = ( 0.1111111 0.1924512 0.0895046), wk = 0.0082305 k( 23) = ( 0.1111111 0.1924512 -0.1735660), wk = 0.0082305 k( 24) = ( 0.1111111 0.3209708 -0.0560410), wk = 0.0082305 k( 25) = ( 0.1111111 0.3209708 0.0754943), wk = 0.0082305 k( 26) = ( 0.1111111 0.3209708 -0.1875762), wk = 0.0082305 k( 27) = ( 0.1111111 0.4494904 -0.0700512), wk = 0.0082305 k( 28) = ( 0.1111111 0.4494904 0.0614841), wk = 0.0082305 k( 29) = ( 0.1111111 0.4494904 -0.2015865), wk = 0.0082305 k( 30) = ( 0.1111111 -0.5786663 0.0420307), wk = 0.0082305 k( 31) = ( 0.1111111 -0.5786663 0.1735660), wk = 0.0082305 k( 32) = ( 0.1111111 -0.5786663 -0.0895046), wk = 0.0082305 k( 33) = ( 0.1111111 -0.4501467 0.0280205), wk = 0.0082305 k( 34) = ( 0.1111111 -0.4501467 0.1595558), wk = 0.0082305 k( 35) = ( 0.1111111 -0.4501467 -0.1035148), wk = 0.0082305 k( 36) = ( 0.1111111 -0.3216272 0.0140102), wk = 0.0082305 k( 37) = ( 0.1111111 -0.3216272 0.1455455), wk = 0.0082305 k( 38) = ( 0.1111111 -0.3216272 -0.1175250), wk = 0.0082305 k( 39) = ( 0.1111111 -0.1931076 0.0000000), wk = 0.0082305 k( 40) = ( 0.1111111 -0.1931076 0.1315353), wk = 0.0082305 k( 41) = ( 0.1111111 -0.1931076 -0.1315353), wk = 0.0082305 k( 42) = ( 0.2222222 -0.1291759 -0.0280205), wk = 0.0082305 k( 43) = ( 0.2222222 -0.1291759 0.1035148), wk = 0.0082305 k( 44) = ( 0.2222222 -0.1291759 -0.1595558), wk = 0.0082305 k( 45) = ( 0.2222222 -0.0006564 -0.0420307), wk = 0.0082305 k( 46) = ( 0.2222222 -0.0006564 0.0895046), wk = 0.0082305 k( 47) = ( 0.2222222 -0.0006564 -0.1735660), wk = 0.0082305 k( 48) = ( 0.2222222 0.1278632 -0.0560410), wk = 0.0082305 k( 49) = ( 0.2222222 0.1278632 0.0754943), wk = 0.0082305 k( 50) = ( 0.2222222 0.1278632 -0.1875762), wk = 0.0082305 k( 51) = ( 0.2222222 0.2563828 -0.0700512), wk = 0.0082305 k( 52) = ( 0.2222222 0.2563828 0.0614841), wk = 0.0082305 k( 53) = ( 0.2222222 0.2563828 -0.2015865), wk = 0.0082305 k( 54) = ( 0.2222222 0.3849024 -0.0840614), wk = 0.0082305 k( 55) = ( 0.2222222 0.3849024 0.0474739), wk = 0.0082305 k( 56) = ( 0.2222222 0.3849024 -0.2155967), wk = 0.0082305 k( 57) = ( 0.2222222 -0.6432543 0.0280205), wk = 0.0082305 k( 58) = ( 0.2222222 -0.6432543 0.1595558), wk = 0.0082305 k( 59) = ( 0.2222222 -0.6432543 -0.1035148), wk = 0.0082305 k( 60) = ( 0.2222222 -0.5147347 0.0140102), wk = 0.0082305 k( 61) = ( 0.2222222 -0.5147347 0.1455455), wk = 0.0082305 k( 62) = ( 0.2222222 -0.5147347 -0.1175250), wk = 0.0082305 k( 63) = ( 0.2222222 -0.3862151 -0.0000000), wk = 0.0082305 k( 64) = ( 0.2222222 -0.3862151 0.1315353), wk = 0.0082305 k( 65) = ( 0.2222222 -0.3862151 -0.1315353), wk = 0.0082305 k( 66) = ( 0.2222222 -0.2576955 -0.0140102), wk = 0.0082305 k( 67) = ( 0.2222222 -0.2576955 0.1175250), wk = 0.0082305 k( 68) = ( 0.2222222 -0.2576955 -0.1455455), wk = 0.0082305 k( 69) = ( 0.3333333 -0.1937639 -0.0420307), wk = 0.0082305 k( 70) = ( 0.3333333 -0.1937639 0.0895046), wk = 0.0082305 k( 71) = ( 0.3333333 -0.1937639 -0.1735660), wk = 0.0082305 k( 72) = ( 0.3333333 -0.0652443 -0.0560410), wk = 0.0082305 k( 73) = ( 0.3333333 -0.0652443 0.0754943), wk = 0.0082305 k( 74) = ( 0.3333333 -0.0652443 -0.1875762), wk = 0.0082305 k( 75) = ( 0.3333333 0.0632753 -0.0700512), wk = 0.0082305 k( 76) = ( 0.3333333 0.0632753 0.0614841), wk = 0.0082305 k( 77) = ( 0.3333333 0.0632753 -0.2015865), wk = 0.0082305 k( 78) = ( 0.3333333 0.1917949 -0.0840614), wk = 0.0082305 k( 79) = ( 0.3333333 0.1917949 0.0474739), wk = 0.0082305 k( 80) = ( 0.3333333 0.1917949 -0.2155967), wk = 0.0082305 k( 81) = ( 0.3333333 0.3203144 -0.0980717), wk = 0.0082305 k( 82) = ( 0.3333333 0.3203144 0.0334636), wk = 0.0082305 k( 83) = ( 0.3333333 0.3203144 -0.2296069), wk = 0.0082305 k( 84) = ( 0.3333333 -0.7078423 0.0140102), wk = 0.0082305 k( 85) = ( 0.3333333 -0.7078423 0.1455455), wk = 0.0082305 k( 86) = ( 0.3333333 -0.7078423 -0.1175250), wk = 0.0082305 k( 87) = ( 0.3333333 -0.5793227 0.0000000), wk = 0.0082305 k( 88) = ( 0.3333333 -0.5793227 0.1315353), wk = 0.0082305 k( 89) = ( 0.3333333 -0.5793227 -0.1315353), wk = 0.0082305 k( 90) = ( 0.3333333 -0.4508031 -0.0140102), wk = 0.0082305 k( 91) = ( 0.3333333 -0.4508031 0.1175250), wk = 0.0082305 k( 92) = ( 0.3333333 -0.4508031 -0.1455455), wk = 0.0082305 k( 93) = ( 0.3333333 -0.3222835 -0.0280205), wk = 0.0082305 k( 94) = ( 0.3333333 -0.3222835 0.1035148), wk = 0.0082305 k( 95) = ( 0.3333333 -0.3222835 -0.1595558), wk = 0.0082305 k( 96) = ( 0.4444444 -0.2583519 -0.0560410), wk = 0.0082305 k( 97) = ( 0.4444444 -0.2583519 0.0754943), wk = 0.0082305 k( 98) = ( 0.4444444 -0.2583519 -0.1875762), wk = 0.0082305 k( 99) = ( 0.4444444 -0.1298323 -0.0700512), wk = 0.0082305 k( 100) = ( 0.4444444 -0.1298323 0.0614841), wk = 0.0082305 k( 101) = ( 0.4444444 -0.1298323 -0.2015865), wk = 0.0082305 k( 102) = ( 0.4444444 -0.0013127 -0.0840614), wk = 0.0082305 k( 103) = ( 0.4444444 -0.0013127 0.0474739), wk = 0.0082305 k( 104) = ( 0.4444444 -0.0013127 -0.2155967), wk = 0.0082305 k( 105) = ( 0.4444444 0.1272069 -0.0980717), wk = 0.0082305 k( 106) = ( 0.4444444 0.1272069 0.0334636), wk = 0.0082305 k( 107) = ( 0.4444444 0.1272069 -0.2296069), wk = 0.0082305 k( 108) = ( 0.4444444 0.2557265 -0.1120819), wk = 0.0082305 k( 109) = ( 0.4444444 0.2557265 0.0194534), wk = 0.0082305 k( 110) = ( 0.4444444 0.2557265 -0.2436172), wk = 0.0082305 k( 111) = ( 0.4444444 -0.7724303 -0.0000000), wk = 0.0082305 k( 112) = ( 0.4444444 -0.7724303 0.1315353), wk = 0.0082305 k( 113) = ( 0.4444444 -0.7724303 -0.1315353), wk = 0.0082305 k( 114) = ( 0.4444444 -0.6439107 -0.0140102), wk = 0.0082305 k( 115) = ( 0.4444444 -0.6439107 0.1175250), wk = 0.0082305 k( 116) = ( 0.4444444 -0.6439107 -0.1455455), wk = 0.0082305 k( 117) = ( 0.4444444 -0.5153911 -0.0280205), wk = 0.0082305 k( 118) = ( 0.4444444 -0.5153911 0.1035148), wk = 0.0082305 k( 119) = ( 0.4444444 -0.5153911 -0.1595558), wk = 0.0082305 k( 120) = ( 0.4444444 -0.3868715 -0.0420307), wk = 0.0082305 k( 121) = ( 0.4444444 -0.3868715 0.0895046), wk = 0.0082305 k( 122) = ( 0.4444444 -0.3868715 -0.1735660), wk = 0.0082305 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 6) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 8) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 11) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 12) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 13) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 14) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 15) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0082305 k( 16) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0082305 k( 17) = ( 0.1111111 0.0000000 -0.3333333), wk = 0.0082305 k( 18) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0082305 k( 19) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0082305 k( 20) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0082305 k( 21) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0082305 k( 23) = ( 0.1111111 0.2222222 -0.3333333), wk = 0.0082305 k( 24) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0082305 k( 25) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0082305 k( 26) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0082305 k( 27) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0082305 k( 28) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0082305 k( 29) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0082305 k( 30) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0082305 k( 31) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0082305 k( 32) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0082305 k( 33) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0082305 k( 34) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0082305 k( 35) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0082305 k( 36) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0082305 k( 37) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0082305 k( 38) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0082305 k( 39) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0082305 k( 40) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0082305 k( 41) = ( 0.1111111 -0.1111111 -0.3333333), wk = 0.0082305 k( 42) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0082305 k( 43) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0082305 k( 44) = ( 0.2222222 0.0000000 -0.3333333), wk = 0.0082305 k( 45) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0082305 k( 46) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0082305 k( 47) = ( 0.2222222 0.1111111 -0.3333333), wk = 0.0082305 k( 48) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0082305 k( 49) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0082305 k( 50) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0082305 k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0082305 k( 52) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0082305 k( 53) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0082305 k( 54) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0082305 k( 55) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0082305 k( 56) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0082305 k( 57) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0082305 k( 58) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0082305 k( 59) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0082305 k( 60) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0082305 k( 61) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0082305 k( 62) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0082305 k( 63) = ( 0.2222222 -0.2222222 -0.0000000), wk = 0.0082305 k( 64) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0082305 k( 65) = ( 0.2222222 -0.2222222 -0.3333333), wk = 0.0082305 k( 66) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0082305 k( 67) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0082305 k( 68) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0082305 k( 69) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0082305 k( 70) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0082305 k( 71) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0082305 k( 72) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0082305 k( 73) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0082305 k( 74) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0082305 k( 75) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0082305 k( 76) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0082305 k( 77) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0082305 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 79) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0082305 k( 80) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0082305 k( 81) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0082305 k( 82) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0082305 k( 83) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0082305 k( 84) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0082305 k( 86) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0082305 k( 87) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305 k( 88) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0082305 k( 89) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0082305 k( 90) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0082305 k( 91) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0082305 k( 92) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0082305 k( 93) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0082305 k( 94) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0082305 k( 95) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0082305 k( 96) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0082305 k( 97) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0082305 k( 98) = ( 0.4444444 0.0000000 -0.3333333), wk = 0.0082305 k( 99) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0082305 k( 100) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0082305 k( 101) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0082305 k( 102) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0082305 k( 103) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0082305 k( 104) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0082305 k( 105) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0082305 k( 106) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0082305 k( 107) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0082305 k( 108) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0082305 k( 109) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0082305 k( 110) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0082305 k( 111) = ( 0.4444444 -0.4444444 -0.0000000), wk = 0.0082305 k( 112) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0082305 k( 113) = ( 0.4444444 -0.4444444 -0.3333333), wk = 0.0082305 k( 114) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0082305 k( 115) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0082305 k( 116) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0082305 k( 117) = ( 0.4444444 -0.2222222 -0.0000000), wk = 0.0082305 k( 118) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0082305 k( 119) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0082305 k( 120) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0082305 k( 121) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0082305 k( 122) = ( 0.4444444 -0.1111111 -0.3333333), wk = 0.0082305 Dense grid: 137681 G-vectors FFT dimensions: ( 50, 50, 128) Smooth grid: 29903 G-vectors FFT dimensions: ( 30, 30, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 174, 32) NL pseudopotentials 0.14 Mb ( 87, 102) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2867) G-vector shells 0.02 Mb ( 2632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 174, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.99845, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 46.1 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 63.4 secs total energy = -161.82753989 Ry Harris-Foulkes estimate = -161.95020814 Ry estimated scf accuracy < 0.29332742 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 78.4 secs total energy = -161.84907069 Ry Harris-Foulkes estimate = -161.91642197 Ry estimated scf accuracy < 0.25817849 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.1 total cpu time spent up to now is 90.9 secs total energy = -161.88378703 Ry Harris-Foulkes estimate = -161.89028698 Ry estimated scf accuracy < 0.02932604 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.2 total cpu time spent up to now is 104.3 secs total energy = -161.88775629 Ry Harris-Foulkes estimate = -161.88781667 Ry estimated scf accuracy < 0.00279804 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 2.5 total cpu time spent up to now is 118.3 secs total energy = -161.88805332 Ry Harris-Foulkes estimate = -161.88811039 Ry estimated scf accuracy < 0.00063690 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 2.5 total cpu time spent up to now is 132.2 secs total energy = -161.88810043 Ry Harris-Foulkes estimate = -161.88811746 Ry estimated scf accuracy < 0.00005259 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 147.4 secs total energy = -161.88811066 Ry Harris-Foulkes estimate = -161.88812379 Ry estimated scf accuracy < 0.00004932 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 2.6 total cpu time spent up to now is 160.5 secs total energy = -161.88811991 Ry Harris-Foulkes estimate = -161.88812200 Ry estimated scf accuracy < 0.00001388 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 1.6 total cpu time spent up to now is 172.3 secs total energy = -161.88812194 Ry Harris-Foulkes estimate = -161.88812141 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 4.8 total cpu time spent up to now is 193.5 secs total energy = -161.88812222 Ry Harris-Foulkes estimate = -161.88812227 Ry estimated scf accuracy < 0.00000152 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 3.3 total cpu time spent up to now is 210.8 secs total energy = -161.88812256 Ry Harris-Foulkes estimate = -161.88812240 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 3.0 total cpu time spent up to now is 225.1 secs total energy = -161.88812265 Ry Harris-Foulkes estimate = -161.88812257 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 1.2 total cpu time spent up to now is 236.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3775 PWs) bands (ev): -54.5626 -54.5626 -31.2050 -31.2050 -30.5599 -30.5599 -30.5274 -30.5274 -10.3341 -10.3341 -9.1552 -9.1552 -1.4172 -1.4172 0.4491 0.4491 0.4759 0.4759 1.7693 1.7693 3.1484 3.1484 3.2234 3.2234 3.6011 3.6011 3.6111 3.6111 4.1583 4.1583 6.6775 6.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9665 0.9665 0.1041 0.1041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1315 ( 3756 PWs) bands (ev): -54.5626 -54.5626 -31.2050 -31.2050 -30.5598 -30.5598 -30.5274 -30.5274 -10.3334 -10.3334 -9.1565 -9.1565 -1.3978 -1.3978 0.4491 0.4491 0.4758 0.4758 1.6946 1.6946 3.1486 3.1486 3.2238 3.2238 3.6012 3.6012 3.6111 3.6111 4.2097 4.2097 6.6768 6.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9661 0.9661 0.1018 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1285-0.0140 ( 3752 PWs) bands (ev): -54.5612 -54.5612 -31.2095 -31.2095 -30.5617 -30.5617 -30.5362 -30.5362 -10.1932 -10.1932 -9.1085 -9.1085 -1.2537 -1.2537 0.0593 0.0593 0.5075 0.5075 2.0598 2.0598 2.1485 2.1485 2.6220 2.6220 3.7635 3.7635 4.1335 4.1335 4.4216 4.4216 6.2739 6.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1285 0.1175 ( 3756 PWs) bands (ev): -54.5612 -54.5612 -31.2095 -31.2095 -30.5617 -30.5617 -30.5362 -30.5362 -10.1926 -10.1926 -9.1095 -9.1095 -1.2379 -1.2379 0.0536 0.0536 0.5074 0.5074 2.0121 2.0121 2.1450 2.1450 2.6221 2.6221 3.7657 3.7657 4.1335 4.1335 4.4670 4.4670 6.2467 6.2467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1285-0.1455 ( 3744 PWs) bands (ev): -54.5612 -54.5612 -31.2095 -31.2095 -30.5616 -30.5616 -30.5362 -30.5362 -10.1925 -10.1925 -9.1098 -9.1098 -1.2328 -1.2328 0.0517 0.0517 0.5074 0.5074 1.9968 1.9968 2.1441 2.1441 2.6221 2.6221 3.7690 3.7690 4.1337 4.1337 4.4748 4.4748 6.2549 6.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2570-0.0280 ( 3737 PWs) bands (ev): -54.5578 -54.5578 -31.2216 -31.2216 -30.5741 -30.5741 -30.5501 -30.5501 -9.8075 -9.8075 -8.9863 -8.9863 -0.8281 -0.8281 -0.5314 -0.5314 0.5871 0.5871 0.6278 0.6278 2.0597 2.0597 2.1823 2.1823 3.5838 3.5838 4.5589 4.5589 4.7523 4.7523 5.9950 5.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2570 0.1035 ( 3740 PWs) bands (ev): -54.5578 -54.5578 -31.2216 -31.2216 -30.5741 -30.5741 -30.5502 -30.5502 -9.8072 -9.8072 -8.9868 -8.9868 -0.8220 -0.8220 -0.5311 -0.5311 0.5871 0.5871 0.6280 0.6280 2.0587 2.0587 2.1658 2.1658 3.5785 3.5785 4.5588 4.5588 4.7909 4.7909 5.9228 5.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2570-0.1596 ( 3739 PWs) bands (ev): -54.5578 -54.5578 -31.2216 -31.2216 -30.5741 -30.5741 -30.5501 -30.5501 -9.8068 -9.8068 -8.9874 -8.9874 -0.8096 -0.8096 -0.5389 -0.5389 0.5870 0.5870 0.6303 0.6303 2.0573 2.0573 2.1435 2.1435 3.5868 3.5868 4.5591 4.5591 4.7869 4.7869 5.9503 5.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856-0.0420 ( 3731 PWs) bands (ev): -54.5538 -54.5538 -31.2365 -31.2365 -30.5990 -30.5990 -30.5537 -30.5537 -9.3036 -9.3036 -8.8364 -8.8364 -1.1824 -1.1824 -0.6616 -0.6616 -0.0403 -0.0403 0.5710 0.5710 1.6852 1.6852 1.8229 1.8229 3.3572 3.3572 4.6541 4.6541 4.9380 4.9380 6.4761 6.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856 0.0895 ( 3740 PWs) bands (ev): -54.5538 -54.5538 -31.2365 -31.2365 -30.5990 -30.5990 -30.5537 -30.5537 -9.3036 -9.3036 -8.8364 -8.8364 -1.1841 -1.1841 -0.6603 -0.6603 -0.0396 -0.0396 0.5712 0.5712 1.6898 1.6898 1.8229 1.8229 3.3478 3.3478 4.6539 4.6539 4.9578 4.9578 6.4007 6.4007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856-0.1736 ( 3737 PWs) bands (ev): -54.5538 -54.5538 -31.2365 -31.2365 -30.5990 -30.5990 -30.5537 -30.5537 -9.3031 -9.3031 -8.8371 -8.8371 -1.1849 -1.1849 -0.6629 -0.6629 -0.0250 -0.0250 0.5710 0.5710 1.6719 1.6719 1.8225 1.8225 3.3527 3.3527 4.6540 4.6540 4.9470 4.9470 6.4354 6.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5141-0.0560 ( 3724 PWs) bands (ev): -54.5512 -54.5512 -31.2469 -31.2469 -30.6161 -30.6161 -30.5542 -30.5542 -8.9371 -8.9371 -8.7110 -8.7110 -1.8966 -1.8966 -0.8486 -0.8486 0.2999 0.2999 0.4892 0.4892 1.2601 1.2601 1.7936 1.7936 3.2199 3.2199 4.6328 4.6328 5.0118 5.0118 6.6583 6.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5141 0.0755 ( 3735 PWs) bands (ev): -54.5512 -54.5512 -31.2470 -31.2470 -30.6161 -30.6161 -30.5543 -30.5543 -8.9376 -8.9376 -8.7104 -8.7104 -1.8957 -1.8957 -0.8495 -0.8495 0.2898 0.2898 0.4893 0.4893 1.2754 1.2754 1.7932 1.7932 3.2140 3.2140 4.6328 4.6328 5.0149 5.0149 6.6601 6.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1887 0.1887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5141-0.1876 ( 3722 PWs) bands (ev): -54.5512 -54.5512 -31.2469 -31.2469 -30.6161 -30.6161 -30.5542 -30.5542 -8.9372 -8.9372 -8.7109 -8.7109 -1.8961 -1.8961 -0.8506 -0.8506 0.2996 0.2996 0.4893 0.4893 1.2659 1.2659 1.7933 1.7933 3.2149 3.2149 4.6327 4.6327 5.0121 5.0121 6.6597 6.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1783 0.1783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0646-0.0140 ( 3752 PWs) bands (ev): -54.5612 -54.5612 -31.2095 -31.2095 -30.5617 -30.5617 -30.5362 -30.5362 -10.1932 -10.1932 -9.1085 -9.1085 -1.2537 -1.2537 0.0593 0.0593 0.5075 0.5075 2.0598 2.0598 2.1485 2.1485 2.6220 2.6220 3.7635 3.7635 4.1335 4.1335 4.4216 4.4216 6.2739 6.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0646 0.1175 ( 3756 PWs) bands (ev): -54.5612 -54.5612 -31.2095 -31.2095 -30.5617 -30.5617 -30.5362 -30.5362 -10.1926 -10.1926 -9.1095 -9.1095 -1.2379 -1.2379 0.0536 0.0536 0.5074 0.5074 2.0121 2.0121 2.1450 2.1450 2.6221 2.6221 3.7657 3.7657 4.1335 4.1335 4.4670 4.4670 6.2467 6.2467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0646-0.1455 ( 3744 PWs) bands (ev): -54.5612 -54.5612 -31.2095 -31.2095 -30.5616 -30.5616 -30.5362 -30.5362 -10.1925 -10.1925 -9.1098 -9.1098 -1.2328 -1.2328 0.0517 0.0517 0.5074 0.5074 1.9968 1.9968 2.1441 2.1441 2.6221 2.6221 3.7690 3.7690 4.1337 4.1337 4.4748 4.4748 6.2549 6.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0639-0.0280 ( 3761 PWs) bands (ev): -54.5613 -54.5613 -31.2095 -31.2095 -30.5619 -30.5619 -30.5359 -30.5359 -10.1945 -10.1945 -9.1087 -9.1087 -1.2545 -1.2545 0.0543 0.0543 0.5139 0.5139 2.0521 2.0521 2.1413 2.1413 2.6419 2.6419 3.7559 3.7559 4.1320 4.1320 4.4298 4.4298 6.2497 6.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0639 0.1035 ( 3766 PWs) bands (ev): -54.5613 -54.5613 -31.2095 -31.2095 -30.5619 -30.5619 -30.5359 -30.5359 -10.1940 -10.1940 -9.1095 -9.1095 -1.2420 -1.2420 0.0498 0.0498 0.5138 0.5138 2.0148 2.0148 2.1374 2.1374 2.6420 2.6420 3.7612 3.7612 4.1323 4.1323 4.4589 4.4589 6.2469 6.2469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0639-0.1596 ( 3739 PWs) bands (ev): -54.5613 -54.5613 -31.2094 -31.2094 -30.5618 -30.5618 -30.5358 -30.5358 -10.1937 -10.1937 -9.1101 -9.1101 -1.2327 -1.2327 0.0465 0.0465 0.5138 0.5138 1.9869 1.9869 2.1366 2.1366 2.6420 2.6420 3.7611 3.7611 4.1322 4.1322 4.4865 4.4865 6.2252 6.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0420 ( 3746 PWs) bands (ev): -54.5589 -54.5589 -31.2177 -31.2177 -30.5684 -30.5684 -30.5477 -30.5477 -9.9317 -9.9317 -9.0244 -9.0244 -0.9514 -0.9514 -0.3717 -0.3717 0.4887 0.4887 1.2406 1.2406 1.8782 1.8782 2.2626 2.2626 3.8730 3.8730 4.3174 4.3174 4.7289 4.7289 6.1131 6.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0895 ( 3745 PWs) bands (ev): -54.5589 -54.5589 -31.2177 -31.2177 -30.5684 -30.5684 -30.5477 -30.5477 -9.9314 -9.9314 -9.0249 -9.0249 -0.9440 -0.9440 -0.3749 -0.3749 0.4888 0.4888 1.2412 1.2412 1.8761 1.8761 2.2457 2.2457 3.8770 3.8770 4.3156 4.3156 4.7452 4.7452 6.0951 6.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1736 ( 3744 PWs) bands (ev): -54.5589 -54.5589 -31.2177 -31.2177 -30.5684 -30.5684 -30.5477 -30.5477 -9.9309 -9.9309 -9.0256 -9.0256 -0.9312 -0.9312 -0.3805 -0.3805 0.4889 0.4889 1.2421 1.2421 1.8721 1.8721 2.2188 2.2188 3.8834 3.8834 4.3119 4.3119 4.7722 4.7722 6.0614 6.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3210-0.0560 ( 3748 PWs) bands (ev): -54.5552 -54.5552 -31.2312 -31.2312 -30.5881 -30.5881 -30.5556 -30.5556 -9.4812 -9.4812 -8.8888 -8.8888 -0.8177 -0.8177 -0.5426 -0.5426 -0.0577 -0.0577 0.6210 0.6210 1.3591 1.3591 2.0069 2.0069 3.7836 3.7836 4.5029 4.5029 4.9245 4.9245 6.0310 6.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3210 0.0755 ( 3740 PWs) bands (ev): -54.5552 -54.5552 -31.2312 -31.2312 -30.5881 -30.5881 -30.5555 -30.5555 -9.4812 -9.4812 -8.8889 -8.8889 -0.8220 -0.8220 -0.5367 -0.5367 -0.0584 -0.0584 0.6206 0.6206 1.3590 1.3590 2.0090 2.0090 3.7744 3.7744 4.5103 4.5103 4.9361 4.9361 6.0063 6.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3210-0.1876 ( 3735 PWs) bands (ev): -54.5552 -54.5552 -31.2311 -31.2311 -30.5881 -30.5881 -30.5555 -30.5555 -9.4806 -9.4806 -8.8897 -8.8897 -0.8241 -0.8241 -0.5332 -0.5332 -0.0487 -0.0487 0.6204 0.6204 1.3572 1.3572 1.9895 1.9895 3.7833 3.7833 4.4972 4.4972 4.9426 4.9426 6.0301 6.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4495-0.0701 ( 3733 PWs) bands (ev): -54.5519 -54.5519 -31.2438 -31.2438 -30.6090 -30.6090 -30.5578 -30.5578 -9.0250 -9.0250 -8.7543 -8.7543 -1.4790 -1.4790 -0.8255 -0.8255 0.2314 0.2314 0.4187 0.4187 1.1841 1.1841 1.4530 1.4530 3.6740 3.6740 4.6226 4.6226 4.9396 4.9396 6.2232 6.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4495 0.0615 ( 3728 PWs) bands (ev): -54.5519 -54.5519 -31.2438 -31.2438 -30.6090 -30.6090 -30.5578 -30.5578 -9.0254 -9.0254 -8.7538 -8.7538 -1.4783 -1.4783 -0.8259 -0.8259 0.2228 0.2228 0.4215 0.4215 1.1831 1.1831 1.4631 1.4631 3.6667 3.6667 4.6269 4.6269 4.9458 4.9458 6.2164 6.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4495-0.2016 ( 3722 PWs) bands (ev): -54.5519 -54.5519 -31.2438 -31.2438 -30.6090 -30.6090 -30.5578 -30.5578 -9.0248 -9.0248 -8.7545 -8.7545 -1.4789 -1.4789 -0.8280 -0.8280 0.2368 0.2368 0.4203 0.4203 1.1835 1.1835 1.4513 1.4513 3.6687 3.6687 4.6230 4.6230 4.9421 4.9421 6.2309 6.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5787 0.0420 ( 3714 PWs) bands (ev): -54.5506 -54.5506 -31.2490 -31.2490 -30.6175 -30.6175 -30.5582 -30.5582 -8.8404 -8.8404 -8.6762 -8.6762 -1.8716 -1.8716 -0.8633 -0.8633 0.3428 0.3428 0.4117 0.4117 1.1614 1.1614 1.2235 1.2235 3.6056 3.6056 4.6555 4.6555 4.9518 4.9518 6.3680 6.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5787 0.1736 ( 3729 PWs) bands (ev): -54.5506 -54.5506 -31.2490 -31.2490 -30.6176 -30.6176 -30.5582 -30.5582 -8.8408 -8.8408 -8.6758 -8.6758 -1.8708 -1.8708 -0.8642 -0.8642 0.3371 0.3371 0.4127 0.4127 1.1623 1.1623 1.2293 1.2293 3.6023 3.6023 4.6566 4.6566 4.9517 4.9517 6.3719 6.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5787-0.0895 ( 3724 PWs) bands (ev): -54.5506 -54.5506 -31.2490 -31.2490 -30.6176 -30.6176 -30.5582 -30.5582 -8.8409 -8.8409 -8.6756 -8.6756 -1.8705 -1.8705 -0.8647 -0.8647 0.3341 0.3341 0.4136 0.4136 1.1631 1.1631 1.2317 1.2317 3.6006 3.6006 4.6574 4.6574 4.9515 4.9515 6.3737 6.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4501 0.0280 ( 3732 PWs) bands (ev): -54.5518 -54.5518 -31.2439 -31.2439 -30.6093 -30.6093 -30.5577 -30.5577 -9.0207 -9.0207 -8.7546 -8.7546 -1.4847 -1.4847 -0.8273 -0.8273 0.2315 0.2315 0.4236 0.4236 1.1864 1.1864 1.4518 1.4518 3.6693 3.6693 4.6198 4.6198 4.9490 4.9490 6.2040 6.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4501 0.1596 ( 3724 PWs) bands (ev): -54.5518 -54.5518 -31.2439 -31.2439 -30.6093 -30.6093 -30.5577 -30.5577 -9.0202 -9.0202 -8.7552 -8.7552 -1.4851 -1.4851 -0.8299 -0.8299 0.2441 0.2441 0.4231 0.4231 1.1866 1.1866 1.4426 1.4426 3.6685 3.6685 4.6169 4.6169 4.9476 4.9476 6.2172 6.2172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4501-0.1035 ( 3735 PWs) bands (ev): -54.5518 -54.5518 -31.2439 -31.2439 -30.6093 -30.6093 -30.5577 -30.5577 -9.0207 -9.0207 -8.7545 -8.7545 -1.4843 -1.4843 -0.8292 -0.8292 0.2319 0.2319 0.4256 0.4256 1.1857 1.1857 1.4548 1.4548 3.6625 3.6625 4.6220 4.6220 4.9532 4.9532 6.2054 6.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3216 0.0140 ( 3745 PWs) bands (ev): -54.5551 -54.5551 -31.2314 -31.2314 -30.5884 -30.5884 -30.5556 -30.5556 -9.4763 -9.4763 -8.8885 -8.8885 -0.8207 -0.8207 -0.5409 -0.5409 -0.0627 -0.0627 0.6240 0.6240 1.3607 1.3607 2.0066 2.0066 3.7773 3.7773 4.5030 4.5030 4.9317 4.9317 6.0033 6.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3216 0.1455 ( 3744 PWs) bands (ev): -54.5551 -54.5551 -31.2314 -31.2314 -30.5884 -30.5884 -30.5556 -30.5556 -9.4757 -9.4757 -8.8894 -8.8894 -0.8251 -0.8251 -0.5345 -0.5345 -0.0518 -0.0518 0.6235 0.6235 1.3589 1.3589 1.9853 1.9853 3.7836 3.7836 4.4909 4.4909 4.9442 4.9442 6.0195 6.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3216-0.1175 ( 3741 PWs) bands (ev): -54.5551 -54.5551 -31.2314 -31.2314 -30.5884 -30.5884 -30.5556 -30.5556 -9.4759 -9.4759 -8.8891 -8.8891 -0.8271 -0.8271 -0.5318 -0.5318 -0.0565 -0.0565 0.6233 0.6233 1.3595 1.3595 1.9950 1.9950 3.7733 3.7733 4.5017 4.5017 4.9498 4.9498 5.9906 5.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1931 0.0000 ( 3743 PWs) bands (ev): -54.5588 -54.5588 -31.2178 -31.2178 -30.5682 -30.5682 -30.5484 -30.5484 -9.9281 -9.9281 -9.0238 -9.0238 -0.9496 -0.9496 -0.3709 -0.3709 0.4937 0.4937 1.2282 1.2282 1.8767 1.8767 2.2675 2.2675 3.8729 3.8729 4.3152 4.3152 4.7236 4.7236 6.1403 6.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1931 0.1315 ( 3750 PWs) bands (ev): -54.5588 -54.5588 -31.2178 -31.2178 -30.5682 -30.5682 -30.5484 -30.5484 -9.9275 -9.9275 -9.0249 -9.0249 -0.9320 -0.9320 -0.3786 -0.3786 0.4938 0.4938 1.2295 1.2295 1.8721 1.8721 2.2284 2.2284 3.8821 3.8821 4.3101 4.3101 4.7617 4.7617 6.0924 6.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1931-0.1315 ( 3750 PWs) bands (ev): -54.5588 -54.5588 -31.2178 -31.2178 -30.5682 -30.5682 -30.5484 -30.5484 -9.9275 -9.9275 -9.0249 -9.0249 -0.9320 -0.9320 -0.3786 -0.3786 0.4938 0.4938 1.2295 1.2295 1.8721 1.8721 2.2284 2.2284 3.8821 3.8821 4.3101 4.3101 4.7617 4.7617 6.0924 6.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1292-0.0280 ( 3737 PWs) bands (ev): -54.5578 -54.5578 -31.2216 -31.2216 -30.5741 -30.5741 -30.5501 -30.5501 -9.8075 -9.8075 -8.9863 -8.9863 -0.8281 -0.8281 -0.5314 -0.5314 0.5871 0.5871 0.6278 0.6278 2.0597 2.0597 2.1823 2.1823 3.5838 3.5838 4.5589 4.5589 4.7523 4.7523 5.9950 5.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1292 0.1035 ( 3740 PWs) bands (ev): -54.5578 -54.5578 -31.2216 -31.2216 -30.5741 -30.5741 -30.5502 -30.5502 -9.8072 -9.8072 -8.9868 -8.9868 -0.8220 -0.8220 -0.5311 -0.5311 0.5871 0.5871 0.6280 0.6280 2.0587 2.0587 2.1658 2.1658 3.5785 3.5785 4.5588 4.5588 4.7909 4.7909 5.9228 5.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1292-0.1596 ( 3739 PWs) bands (ev): -54.5578 -54.5578 -31.2216 -31.2216 -30.5741 -30.5741 -30.5501 -30.5501 -9.8068 -9.8068 -8.9874 -8.9874 -0.8096 -0.8096 -0.5389 -0.5389 0.5870 0.5870 0.6303 0.6303 2.0573 2.0573 2.1435 2.1435 3.5868 3.5868 4.5591 4.5591 4.7869 4.7869 5.9503 5.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007-0.0420 ( 3746 PWs) bands (ev): -54.5589 -54.5589 -31.2177 -31.2177 -30.5684 -30.5684 -30.5477 -30.5477 -9.9317 -9.9317 -9.0244 -9.0244 -0.9514 -0.9514 -0.3717 -0.3717 0.4887 0.4887 1.2406 1.2406 1.8782 1.8782 2.2626 2.2626 3.8730 3.8730 4.3174 4.3174 4.7289 4.7289 6.1131 6.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007 0.0895 ( 3745 PWs) bands (ev): -54.5589 -54.5589 -31.2177 -31.2177 -30.5684 -30.5684 -30.5477 -30.5477 -9.9314 -9.9314 -9.0249 -9.0249 -0.9440 -0.9440 -0.3749 -0.3749 0.4888 0.4888 1.2412 1.2412 1.8761 1.8761 2.2457 2.2457 3.8770 3.8770 4.3156 4.3156 4.7452 4.7452 6.0951 6.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007-0.1736 ( 3744 PWs) bands (ev): -54.5589 -54.5589 -31.2177 -31.2177 -30.5684 -30.5684 -30.5477 -30.5477 -9.9309 -9.9309 -9.0256 -9.0256 -0.9312 -0.9312 -0.3805 -0.3805 0.4889 0.4889 1.2421 1.2421 1.8721 1.8721 2.2188 2.2188 3.8834 3.8834 4.3119 4.3119 4.7722 4.7722 6.0614 6.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1279-0.0560 ( 3747 PWs) bands (ev): -54.5579 -54.5579 -31.2214 -31.2214 -30.5746 -30.5746 -30.5491 -30.5491 -9.8124 -9.8124 -8.9871 -8.9871 -0.8357 -0.8357 -0.5336 -0.5336 0.5913 0.5913 0.6256 0.6256 2.0867 2.0867 2.1784 2.1784 3.5743 3.5743 4.5527 4.5527 4.7776 4.7776 5.9328 5.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1279 0.0755 ( 3736 PWs) bands (ev): -54.5579 -54.5579 -31.2214 -31.2214 -30.5745 -30.5745 -30.5491 -30.5491 -9.8123 -9.8123 -8.9874 -8.9874 -0.8282 -0.8282 -0.5395 -0.5395 0.5912 0.5912 0.6273 0.6273 2.0857 2.0857 2.1662 2.1662 3.5830 3.5830 4.5530 4.5530 4.7626 4.7626 5.9785 5.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1279-0.1876 ( 3741 PWs) bands (ev): -54.5579 -54.5579 -31.2214 -31.2214 -30.5746 -30.5746 -30.5491 -30.5491 -9.8117 -9.8117 -8.9882 -8.9882 -0.8172 -0.8172 -0.5419 -0.5419 0.5912 0.5912 0.6283 0.6283 2.0815 2.0815 2.1430 2.1430 3.5797 3.5797 4.5530 4.5530 4.8042 4.8042 5.9077 5.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2564-0.0701 ( 3743 PWs) bands (ev): -54.5552 -54.5552 -31.2310 -31.2310 -30.5883 -30.5883 -30.5550 -30.5550 -9.4849 -9.4849 -8.8895 -8.8895 -0.8286 -0.8286 -0.5412 -0.5412 -0.0574 -0.0574 0.6207 0.6207 1.3779 1.3779 2.0086 2.0086 3.7778 3.7778 4.5050 4.5050 4.9370 4.9370 5.9990 5.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2564 0.0615 ( 3750 PWs) bands (ev): -54.5552 -54.5552 -31.2311 -31.2311 -30.5883 -30.5883 -30.5550 -30.5550 -9.4849 -9.4849 -8.8896 -8.8896 -0.8247 -0.8247 -0.5467 -0.5467 -0.0558 -0.0558 0.6212 0.6212 1.3779 1.3779 2.0051 2.0051 3.7873 3.7873 4.4972 4.4972 4.9267 4.9267 6.0267 6.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2564-0.2016 ( 3739 PWs) bands (ev): -54.5552 -54.5552 -31.2310 -31.2310 -30.5882 -30.5882 -30.5550 -30.5550 -9.4843 -9.4843 -8.8904 -8.8904 -0.8311 -0.8311 -0.5371 -0.5371 -0.0474 -0.0474 0.6204 0.6204 1.3762 1.3762 1.9887 1.9887 3.7862 3.7862 4.4922 4.4922 4.9449 4.9449 6.0215 6.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0841 ( 3739 PWs) bands (ev): -54.5522 -54.5522 -31.2421 -31.2421 -30.6038 -30.6038 -30.5617 -30.5617 -9.0645 -9.0645 -8.7730 -8.7730 -0.9796 -0.9796 -0.9322 -0.9322 0.2000 0.2000 0.3584 0.3584 0.6255 0.6255 1.5873 1.5873 4.0792 4.0792 4.5325 4.5325 4.8745 4.8745 5.8617 5.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0475 ( 3734 PWs) bands (ev): -54.5522 -54.5522 -31.2421 -31.2421 -30.6038 -30.6038 -30.5617 -30.5617 -9.0647 -9.0647 -8.7727 -8.7727 -0.9801 -0.9801 -0.9308 -0.9308 0.1951 0.1951 0.3585 0.3585 0.6265 0.6265 1.5909 1.5909 4.0766 4.0766 4.5374 4.5374 4.8744 4.8744 5.8562 5.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2156 ( 3729 PWs) bands (ev): -54.5522 -54.5522 -31.2421 -31.2421 -30.6038 -30.6038 -30.5617 -30.5617 -9.0641 -9.0641 -8.7734 -8.7734 -0.9790 -0.9790 -0.9353 -0.9353 0.2110 0.2110 0.3582 0.3582 0.6235 0.6235 1.5804 1.5804 4.0844 4.0844 4.5217 4.5217 4.8749 4.8749 5.8764 5.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6433 0.0280 ( 3715 PWs) bands (ev): -54.5502 -54.5502 -31.2494 -31.2494 -30.6145 -30.6145 -30.5655 -30.5655 -8.7644 -8.7644 -8.6799 -8.6799 -1.4152 -1.4152 -0.9126 -0.9126 -0.0591 -0.0591 0.4204 0.4204 0.6418 0.6418 1.0992 1.0992 4.1169 4.1169 4.6887 4.6887 4.8041 4.8041 6.0381 6.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6433 0.1596 ( 3717 PWs) bands (ev): -54.5502 -54.5502 -31.2494 -31.2494 -30.6145 -30.6145 -30.5655 -30.5655 -8.7649 -8.7649 -8.6793 -8.6793 -1.4148 -1.4148 -0.9125 -0.9125 -0.0595 -0.0595 0.4233 0.4233 0.6306 0.6306 1.1080 1.1080 4.1133 4.1133 4.6953 4.6953 4.8029 4.8029 6.0346 6.0346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6433-0.1035 ( 3725 PWs) bands (ev): -54.5502 -54.5502 -31.2494 -31.2494 -30.6145 -30.6145 -30.5655 -30.5655 -8.7647 -8.7647 -8.6796 -8.6796 -1.4141 -1.4141 -0.9139 -0.9139 -0.0608 -0.0608 0.4240 0.4240 0.6374 0.6374 1.1027 1.1027 4.1138 4.1138 4.6914 4.6914 4.8027 4.8027 6.0463 6.0463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5147 0.0140 ( 3715 PWs) bands (ev): -54.5501 -54.5501 -31.2495 -31.2495 -30.6147 -30.6147 -30.5654 -30.5654 -8.7592 -8.7592 -8.6808 -8.6808 -1.4227 -1.4227 -0.9151 -0.9151 -0.0471 -0.0471 0.4156 0.4156 0.6456 0.6456 1.0953 1.0953 4.1094 4.1094 4.6851 4.6851 4.8168 4.8168 6.0226 6.0226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5147 0.1455 ( 3719 PWs) bands (ev): -54.5501 -54.5501 -31.2495 -31.2495 -30.6148 -30.6148 -30.5654 -30.5654 -8.7589 -8.7589 -8.6812 -8.6812 -1.4223 -1.4223 -0.9164 -0.9164 -0.0478 -0.0478 0.4152 0.4152 0.6550 0.6550 1.0879 1.0879 4.1111 4.1111 4.6792 4.6792 4.8175 4.8175 6.0327 6.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5147-0.1175 ( 3724 PWs) bands (ev): -54.5501 -54.5501 -31.2496 -31.2496 -30.6148 -30.6148 -30.5655 -30.5655 -8.7594 -8.7594 -8.6806 -8.6806 -1.4217 -1.4217 -0.9166 -0.9166 -0.0489 -0.0489 0.4187 0.4187 0.6446 0.6446 1.0960 1.0960 4.1072 4.1072 4.6855 4.6855 4.8160 4.8160 6.0323 6.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3862-0.0000 ( 3743 PWs) bands (ev): -54.5521 -54.5521 -31.2425 -31.2425 -30.6044 -30.6044 -30.5618 -30.5618 -9.0550 -9.0550 -8.7728 -8.7728 -0.9932 -0.9932 -0.9304 -0.9304 0.2025 0.2025 0.3721 0.3721 0.6199 0.6199 1.5797 1.5797 4.0636 4.0636 4.5389 4.5389 4.8868 4.8868 5.8395 5.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3862 0.1315 ( 3736 PWs) bands (ev): -54.5521 -54.5521 -31.2424 -31.2424 -30.6044 -30.6044 -30.5617 -30.5617 -9.0545 -9.0545 -8.7734 -8.7734 -0.9922 -0.9922 -0.9345 -0.9345 0.2165 0.2165 0.3720 0.3720 0.6175 0.6175 1.5704 1.5704 4.0703 4.0703 4.5250 4.5250 4.8872 4.8872 5.8569 5.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3862-0.1315 ( 3736 PWs) bands (ev): -54.5521 -54.5521 -31.2424 -31.2424 -30.6044 -30.6044 -30.5617 -30.5617 -9.0545 -9.0545 -8.7734 -8.7734 -0.9922 -0.9922 -0.9345 -0.9345 0.2165 0.2165 0.3720 0.3720 0.6175 0.6175 1.5704 1.5704 4.0703 4.0703 4.5250 4.5250 4.8872 4.8872 5.8569 5.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2577-0.0140 ( 3745 PWs) bands (ev): -54.5551 -54.5551 -31.2314 -31.2314 -30.5884 -30.5884 -30.5556 -30.5556 -9.4763 -9.4763 -8.8885 -8.8885 -0.8207 -0.8207 -0.5409 -0.5409 -0.0627 -0.0627 0.6240 0.6240 1.3607 1.3607 2.0066 2.0066 3.7773 3.7773 4.5030 4.5030 4.9317 4.9317 6.0033 6.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2577 0.1175 ( 3741 PWs) bands (ev): -54.5551 -54.5551 -31.2314 -31.2314 -30.5884 -30.5884 -30.5556 -30.5556 -9.4759 -9.4759 -8.8891 -8.8891 -0.8271 -0.8271 -0.5318 -0.5318 -0.0565 -0.0565 0.6233 0.6233 1.3595 1.3595 1.9950 1.9950 3.7733 3.7733 4.5017 4.5017 4.9498 4.9498 5.9906 5.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2577-0.1455 ( 3744 PWs) bands (ev): -54.5551 -54.5551 -31.2314 -31.2314 -30.5884 -30.5884 -30.5556 -30.5556 -9.4757 -9.4757 -8.8894 -8.8894 -0.8251 -0.8251 -0.5345 -0.5345 -0.0518 -0.0518 0.6235 0.6235 1.3589 1.3589 1.9853 1.9853 3.7836 3.7836 4.4909 4.4909 4.9442 4.9442 6.0195 6.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1938-0.0420 ( 3731 PWs) bands (ev): -54.5538 -54.5538 -31.2365 -31.2365 -30.5990 -30.5990 -30.5537 -30.5537 -9.3036 -9.3036 -8.8364 -8.8364 -1.1824 -1.1824 -0.6616 -0.6616 -0.0403 -0.0403 0.5710 0.5710 1.6852 1.6852 1.8229 1.8229 3.3572 3.3572 4.6541 4.6541 4.9380 4.9380 6.4761 6.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1938 0.0895 ( 3740 PWs) bands (ev): -54.5538 -54.5538 -31.2365 -31.2365 -30.5990 -30.5990 -30.5537 -30.5537 -9.3036 -9.3036 -8.8364 -8.8364 -1.1841 -1.1841 -0.6603 -0.6603 -0.0396 -0.0396 0.5712 0.5712 1.6898 1.6898 1.8229 1.8229 3.3478 3.3478 4.6539 4.6539 4.9578 4.9578 6.4007 6.4007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1938-0.1736 ( 3737 PWs) bands (ev): -54.5538 -54.5538 -31.2365 -31.2365 -30.5990 -30.5990 -30.5537 -30.5537 -9.3031 -9.3031 -8.8371 -8.8371 -1.1849 -1.1849 -0.6629 -0.6629 -0.0250 -0.0250 0.5710 0.5710 1.6719 1.6719 1.8225 1.8225 3.3527 3.3527 4.6540 4.6540 4.9470 4.9470 6.4354 6.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0652-0.0560 ( 3748 PWs) bands (ev): -54.5552 -54.5552 -31.2312 -31.2312 -30.5881 -30.5881 -30.5556 -30.5556 -9.4812 -9.4812 -8.8888 -8.8888 -0.8177 -0.8177 -0.5426 -0.5426 -0.0577 -0.0577 0.6210 0.6210 1.3591 1.3591 2.0069 2.0069 3.7836 3.7836 4.5029 4.5029 4.9245 4.9245 6.0310 6.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0652 0.0755 ( 3740 PWs) bands (ev): -54.5552 -54.5552 -31.2312 -31.2312 -30.5881 -30.5881 -30.5555 -30.5555 -9.4812 -9.4812 -8.8889 -8.8889 -0.8220 -0.8220 -0.5367 -0.5367 -0.0584 -0.0584 0.6206 0.6206 1.3590 1.3590 2.0090 2.0090 3.7744 3.7744 4.5103 4.5103 4.9361 4.9361 6.0063 6.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0652-0.1876 ( 3735 PWs) bands (ev): -54.5552 -54.5552 -31.2311 -31.2311 -30.5881 -30.5881 -30.5555 -30.5555 -9.4806 -9.4806 -8.8897 -8.8897 -0.8241 -0.8241 -0.5332 -0.5332 -0.0487 -0.0487 0.6204 0.6204 1.3572 1.3572 1.9895 1.9895 3.7833 3.7833 4.4972 4.4972 4.9426 4.9426 6.0301 6.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0633-0.0701 ( 3743 PWs) bands (ev): -54.5552 -54.5552 -31.2310 -31.2310 -30.5883 -30.5883 -30.5550 -30.5550 -9.4849 -9.4849 -8.8895 -8.8895 -0.8286 -0.8286 -0.5412 -0.5412 -0.0574 -0.0574 0.6207 0.6207 1.3779 1.3779 2.0086 2.0086 3.7778 3.7778 4.5050 4.5050 4.9370 4.9370 5.9990 5.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0633 0.0615 ( 3750 PWs) bands (ev): -54.5552 -54.5552 -31.2311 -31.2311 -30.5883 -30.5883 -30.5550 -30.5550 -9.4849 -9.4849 -8.8896 -8.8896 -0.8247 -0.8247 -0.5467 -0.5467 -0.0558 -0.0558 0.6212 0.6212 1.3779 1.3779 2.0051 2.0051 3.7873 3.7873 4.4972 4.4972 4.9267 4.9267 6.0267 6.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0633-0.2016 ( 3739 PWs) bands (ev): -54.5552 -54.5552 -31.2310 -31.2310 -30.5882 -30.5882 -30.5550 -30.5550 -9.4843 -9.4843 -8.8904 -8.8904 -0.8311 -0.8311 -0.5371 -0.5371 -0.0474 -0.0474 0.6204 0.6204 1.3762 1.3762 1.9887 1.9887 3.7862 3.7862 4.4922 4.4922 4.9449 4.9449 6.0215 6.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1918-0.0841 ( 3742 PWs) bands (ev): -54.5540 -54.5540 -31.2362 -31.2362 -30.5989 -30.5989 -30.5529 -30.5529 -9.3135 -9.3135 -8.8382 -8.8382 -1.1919 -1.1919 -0.6633 -0.6633 -0.0451 -0.0451 0.5764 0.5764 1.6929 1.6929 1.8547 1.8547 3.3482 3.3482 4.6501 4.6501 4.9562 4.9562 6.3857 6.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1918 0.0475 ( 3737 PWs) bands (ev): -54.5540 -54.5540 -31.2362 -31.2362 -30.5989 -30.5989 -30.5528 -30.5528 -9.3134 -9.3134 -8.8382 -8.8382 -1.1904 -1.1904 -0.6652 -0.6652 -0.0442 -0.0442 0.5763 0.5763 1.6874 1.6874 1.8548 1.8548 3.3576 3.3576 4.6502 4.6502 4.9366 4.9366 6.4607 6.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1918-0.2156 ( 3730 PWs) bands (ev): -54.5540 -54.5540 -31.2362 -31.2362 -30.5989 -30.5989 -30.5528 -30.5528 -9.3129 -9.3129 -8.8389 -8.8389 -1.1929 -1.1929 -0.6660 -0.6660 -0.0297 -0.0297 0.5763 0.5763 1.6749 1.6749 1.8546 1.8546 3.3524 3.3524 4.6501 4.6501 4.9469 4.9469 6.4152 6.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3203-0.0981 ( 3723 PWs) bands (ev): -54.5520 -54.5520 -31.2434 -31.2434 -30.6088 -30.6088 -30.5571 -30.5571 -9.0330 -9.0330 -8.7568 -8.7568 -1.4815 -1.4815 -0.8332 -0.8332 0.2214 0.2214 0.4256 0.4256 1.2031 1.2031 1.4671 1.4671 3.6733 3.6733 4.6209 4.6209 4.9454 4.9454 6.2199 6.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3203 0.0335 ( 3738 PWs) bands (ev): -54.5520 -54.5520 -31.2435 -31.2435 -30.6089 -30.6089 -30.5572 -30.5572 -9.0329 -9.0329 -8.7569 -8.7569 -1.4820 -1.4820 -0.8317 -0.8317 0.2219 0.2219 0.4236 0.4236 1.2039 1.2039 1.4642 1.4642 3.6801 3.6801 4.6185 4.6185 4.9408 4.9408 6.2199 6.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3203-0.2296 ( 3724 PWs) bands (ev): -54.5520 -54.5520 -31.2434 -31.2434 -30.6088 -30.6088 -30.5571 -30.5571 -9.0324 -9.0324 -8.7574 -8.7574 -1.4825 -1.4825 -0.8342 -0.8342 0.2343 0.2343 0.4230 0.4230 1.2040 1.2040 1.4554 1.4554 3.6789 3.6789 4.6160 4.6160 4.9398 4.9398 6.2328 6.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7078 0.0140 ( 3718 PWs) bands (ev): -54.5502 -54.5502 -31.2492 -31.2492 -30.6142 -30.6142 -30.5653 -30.5653 -8.7673 -8.7673 -8.6831 -8.6831 -1.4109 -1.4109 -0.9210 -0.9210 -0.0530 -0.0530 0.4165 0.4165 0.6396 0.6396 1.1112 1.1112 4.1228 4.1228 4.6855 4.6855 4.8028 4.8028 6.0451 6.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7078 0.1455 ( 3711 PWs) bands (ev): -54.5502 -54.5502 -31.2492 -31.2492 -30.6142 -30.6142 -30.5653 -30.5653 -8.7672 -8.7672 -8.6832 -8.6832 -1.4121 -1.4121 -0.9196 -0.9196 -0.0511 -0.0511 0.4126 0.4126 0.6415 0.6415 1.1110 1.1110 4.1248 4.1248 4.6846 4.6846 4.8037 4.8037 6.0362 6.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7078-0.1175 ( 3723 PWs) bands (ev): -54.5502 -54.5502 -31.2492 -31.2492 -30.6143 -30.6143 -30.5653 -30.5653 -8.7668 -8.7668 -8.6836 -8.6836 -1.4117 -1.4117 -0.9209 -0.9209 -0.0519 -0.0519 0.4126 0.4126 0.6503 0.6503 1.1038 1.1038 4.1265 4.1265 4.6791 4.6791 4.8041 4.8041 6.0468 6.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5793 0.0000 ( 3708 PWs) bands (ev): -54.5495 -54.5495 -31.2514 -31.2514 -30.6159 -30.6159 -30.5695 -30.5695 -8.6573 -8.6573 -8.6498 -8.6498 -0.9626 -0.9626 -0.9438 -0.9438 -0.8400 -0.8400 0.5224 0.5224 0.7553 0.7553 0.7589 0.7589 4.2955 4.2955 4.7203 4.7203 4.7483 4.7483 6.3084 6.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5793 0.1315 ( 3705 PWs) bands (ev): -54.5495 -54.5495 -31.2514 -31.2514 -30.6159 -30.6159 -30.5695 -30.5695 -8.6575 -8.6575 -8.6496 -8.6496 -0.9626 -0.9626 -0.9437 -0.9437 -0.8401 -0.8401 0.5222 0.5222 0.7463 0.7463 0.7682 0.7682 4.2955 4.2955 4.7189 4.7189 4.7492 4.7492 6.3137 6.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5793-0.1315 ( 3705 PWs) bands (ev): -54.5495 -54.5495 -31.2514 -31.2514 -30.6159 -30.6159 -30.5695 -30.5695 -8.6575 -8.6575 -8.6496 -8.6496 -0.9626 -0.9626 -0.9437 -0.9437 -0.8401 -0.8401 0.5222 0.5222 0.7463 0.7463 0.7682 0.7682 4.2955 4.2955 4.7189 4.7189 4.7492 4.7492 6.3137 6.3137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4508-0.0140 ( 3715 PWs) bands (ev): -54.5501 -54.5501 -31.2495 -31.2495 -30.6147 -30.6147 -30.5654 -30.5654 -8.7592 -8.7592 -8.6808 -8.6808 -1.4227 -1.4227 -0.9151 -0.9151 -0.0471 -0.0471 0.4156 0.4156 0.6456 0.6456 1.0953 1.0953 4.1094 4.1094 4.6851 4.6851 4.8168 4.8168 6.0226 6.0226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4508 0.1175 ( 3724 PWs) bands (ev): -54.5501 -54.5501 -31.2496 -31.2496 -30.6148 -30.6148 -30.5655 -30.5655 -8.7594 -8.7594 -8.6806 -8.6806 -1.4217 -1.4217 -0.9166 -0.9166 -0.0489 -0.0489 0.4187 0.4187 0.6446 0.6446 1.0960 1.0960 4.1072 4.1072 4.6855 4.6855 4.8160 4.8160 6.0323 6.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4508-0.1455 ( 3719 PWs) bands (ev): -54.5501 -54.5501 -31.2495 -31.2495 -30.6148 -30.6148 -30.5654 -30.5654 -8.7589 -8.7589 -8.6812 -8.6812 -1.4223 -1.4223 -0.9164 -0.9164 -0.0478 -0.0478 0.4152 0.4152 0.6550 0.6550 1.0879 1.0879 4.1111 4.1111 4.6792 4.6792 4.8175 4.8175 6.0327 6.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3223-0.0280 ( 3732 PWs) bands (ev): -54.5518 -54.5518 -31.2439 -31.2439 -30.6093 -30.6093 -30.5577 -30.5577 -9.0207 -9.0207 -8.7546 -8.7546 -1.4847 -1.4847 -0.8273 -0.8273 0.2315 0.2315 0.4236 0.4236 1.1864 1.1864 1.4518 1.4518 3.6693 3.6693 4.6198 4.6198 4.9490 4.9490 6.2040 6.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3223 0.1035 ( 3735 PWs) bands (ev): -54.5518 -54.5518 -31.2439 -31.2439 -30.6093 -30.6093 -30.5577 -30.5577 -9.0207 -9.0207 -8.7545 -8.7545 -1.4843 -1.4843 -0.8292 -0.8292 0.2319 0.2319 0.4256 0.4256 1.1857 1.1857 1.4548 1.4548 3.6625 3.6625 4.6220 4.6220 4.9532 4.9532 6.2054 6.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3223-0.1596 ( 3724 PWs) bands (ev): -54.5518 -54.5518 -31.2439 -31.2439 -30.6093 -30.6093 -30.5577 -30.5577 -9.0202 -9.0202 -8.7552 -8.7552 -1.4851 -1.4851 -0.8299 -0.8299 0.2441 0.2441 0.4231 0.4231 1.1866 1.1866 1.4426 1.4426 3.6685 3.6685 4.6169 4.6169 4.9476 4.9476 6.2172 6.2172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2584-0.0560 ( 3724 PWs) bands (ev): -54.5512 -54.5512 -31.2469 -31.2469 -30.6161 -30.6161 -30.5542 -30.5542 -8.9371 -8.9371 -8.7110 -8.7110 -1.8966 -1.8966 -0.8486 -0.8486 0.2999 0.2999 0.4892 0.4892 1.2601 1.2601 1.7936 1.7936 3.2199 3.2199 4.6328 4.6328 5.0118 5.0118 6.6583 6.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2584 0.0755 ( 3735 PWs) bands (ev): -54.5512 -54.5512 -31.2470 -31.2470 -30.6161 -30.6161 -30.5543 -30.5543 -8.9376 -8.9376 -8.7104 -8.7104 -1.8957 -1.8957 -0.8495 -0.8495 0.2898 0.2898 0.4893 0.4893 1.2754 1.2754 1.7932 1.7932 3.2140 3.2140 4.6328 4.6328 5.0149 5.0149 6.6601 6.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1887 0.1887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2584-0.1876 ( 3722 PWs) bands (ev): -54.5512 -54.5512 -31.2469 -31.2469 -30.6161 -30.6161 -30.5542 -30.5542 -8.9372 -8.9372 -8.7109 -8.7109 -1.8961 -1.8961 -0.8506 -0.8506 0.2996 0.2996 0.4893 0.4893 1.2659 1.2659 1.7933 1.7933 3.2149 3.2149 4.6327 4.6327 5.0121 5.0121 6.6597 6.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1783 0.1783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1298-0.0701 ( 3733 PWs) bands (ev): -54.5519 -54.5519 -31.2438 -31.2438 -30.6090 -30.6090 -30.5578 -30.5578 -9.0250 -9.0250 -8.7543 -8.7543 -1.4790 -1.4790 -0.8255 -0.8255 0.2314 0.2314 0.4187 0.4187 1.1841 1.1841 1.4530 1.4530 3.6740 3.6740 4.6226 4.6226 4.9396 4.9396 6.2232 6.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1298 0.0615 ( 3728 PWs) bands (ev): -54.5519 -54.5519 -31.2438 -31.2438 -30.6090 -30.6090 -30.5578 -30.5578 -9.0254 -9.0254 -8.7538 -8.7538 -1.4783 -1.4783 -0.8259 -0.8259 0.2228 0.2228 0.4215 0.4215 1.1831 1.1831 1.4631 1.4631 3.6667 3.6667 4.6269 4.6269 4.9458 4.9458 6.2164 6.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1298-0.2016 ( 3722 PWs) bands (ev): -54.5519 -54.5519 -31.2438 -31.2438 -30.6090 -30.6090 -30.5578 -30.5578 -9.0248 -9.0248 -8.7545 -8.7545 -1.4789 -1.4789 -0.8280 -0.8280 0.2368 0.2368 0.4203 0.4203 1.1835 1.1835 1.4513 1.4513 3.6687 3.6687 4.6230 4.6230 4.9421 4.9421 6.2309 6.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0013-0.0841 ( 3739 PWs) bands (ev): -54.5522 -54.5522 -31.2421 -31.2421 -30.6038 -30.6038 -30.5617 -30.5617 -9.0645 -9.0645 -8.7730 -8.7730 -0.9796 -0.9796 -0.9322 -0.9322 0.2000 0.2000 0.3584 0.3584 0.6255 0.6255 1.5873 1.5873 4.0792 4.0792 4.5325 4.5325 4.8745 4.8745 5.8617 5.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0013 0.0475 ( 3734 PWs) bands (ev): -54.5522 -54.5522 -31.2421 -31.2421 -30.6038 -30.6038 -30.5617 -30.5617 -9.0647 -9.0647 -8.7727 -8.7727 -0.9801 -0.9801 -0.9308 -0.9308 0.1951 0.1951 0.3585 0.3585 0.6265 0.6265 1.5909 1.5909 4.0766 4.0766 4.5374 4.5374 4.8744 4.8744 5.8562 5.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0013-0.2156 ( 3729 PWs) bands (ev): -54.5522 -54.5522 -31.2421 -31.2421 -30.6038 -30.6038 -30.5617 -30.5617 -9.0641 -9.0641 -8.7734 -8.7734 -0.9790 -0.9790 -0.9353 -0.9353 0.2110 0.2110 0.3582 0.3582 0.6235 0.6235 1.5804 1.5804 4.0844 4.0844 4.5217 4.5217 4.8749 4.8749 5.8764 5.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1272-0.0981 ( 3723 PWs) bands (ev): -54.5520 -54.5520 -31.2434 -31.2434 -30.6088 -30.6088 -30.5571 -30.5571 -9.0330 -9.0330 -8.7568 -8.7568 -1.4815 -1.4815 -0.8332 -0.8332 0.2214 0.2214 0.4256 0.4256 1.2031 1.2031 1.4671 1.4671 3.6733 3.6733 4.6209 4.6209 4.9454 4.9454 6.2199 6.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1272 0.0335 ( 3738 PWs) bands (ev): -54.5520 -54.5520 -31.2435 -31.2435 -30.6089 -30.6089 -30.5572 -30.5572 -9.0329 -9.0329 -8.7569 -8.7569 -1.4820 -1.4820 -0.8317 -0.8317 0.2219 0.2219 0.4236 0.4236 1.2039 1.2039 1.4642 1.4642 3.6801 3.6801 4.6185 4.6185 4.9408 4.9408 6.2199 6.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1272-0.2296 ( 3724 PWs) bands (ev): -54.5520 -54.5520 -31.2434 -31.2434 -30.6088 -30.6088 -30.5571 -30.5571 -9.0324 -9.0324 -8.7574 -8.7574 -1.4825 -1.4825 -0.8342 -0.8342 0.2343 0.2343 0.4230 0.4230 1.2040 1.2040 1.4554 1.4554 3.6789 3.6789 4.6160 4.6160 4.9398 4.9398 6.2328 6.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2557-0.1121 ( 3725 PWs) bands (ev): -54.5514 -54.5514 -31.2464 -31.2464 -30.6157 -30.6157 -30.5534 -30.5534 -8.9485 -8.9485 -8.7163 -8.7163 -1.8937 -1.8937 -0.8614 -0.8614 0.2840 0.2840 0.4984 0.4984 1.2798 1.2798 1.8248 1.8248 3.2164 3.2164 4.6302 4.6302 5.0104 5.0104 6.6769 6.6769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1626 0.1626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2557 0.0195 ( 3725 PWs) bands (ev): -54.5514 -54.5514 -31.2464 -31.2464 -30.6157 -30.6157 -30.5534 -30.5534 -8.9482 -8.9482 -8.7167 -8.7167 -1.8947 -1.8947 -0.8600 -0.8600 0.2890 0.2890 0.4982 0.4982 1.2699 1.2699 1.8252 1.8252 3.2221 3.2221 4.6302 4.6302 5.0087 5.0087 6.6752 6.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1133 0.1133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2557-0.2436 ( 3716 PWs) bands (ev): -54.5514 -54.5514 -31.2464 -31.2464 -30.6157 -30.6157 -30.5534 -30.5534 -8.9480 -8.9480 -8.7170 -8.7170 -1.8948 -1.8948 -0.8616 -0.8616 0.2959 0.2959 0.4982 0.4982 1.2656 1.2656 1.8252 1.8252 3.2206 3.2206 4.6302 4.6302 5.0071 5.0071 6.6753 6.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1251 0.1251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7724-0.0000 ( 3726 PWs) bands (ev): -54.5507 -54.5507 -31.2486 -31.2486 -30.6171 -30.6171 -30.5576 -30.5576 -8.8492 -8.8492 -8.6826 -8.6826 -1.8661 -1.8661 -0.8764 -0.8764 0.3309 0.3309 0.4164 0.4164 1.1788 1.1788 1.2431 1.2431 3.6113 3.6113 4.6542 4.6542 4.9465 4.9465 6.3858 6.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7724 0.1315 ( 3717 PWs) bands (ev): -54.5507 -54.5507 -31.2485 -31.2485 -30.6171 -30.6171 -30.5576 -30.5576 -8.8488 -8.8488 -8.6831 -8.6831 -1.8672 -1.8672 -0.8755 -0.8755 0.3389 0.3389 0.4146 0.4146 1.1768 1.1768 1.2372 1.2372 3.6153 3.6153 4.6525 4.6525 4.9465 4.9465 6.3812 6.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7724-0.1315 ( 3717 PWs) bands (ev): -54.5507 -54.5507 -31.2485 -31.2485 -30.6171 -30.6171 -30.5576 -30.5576 -8.8488 -8.8488 -8.6831 -8.6831 -1.8672 -1.8672 -0.8755 -0.8755 0.3389 0.3389 0.4146 0.4146 1.1768 1.1768 1.2372 1.2372 3.6153 3.6153 4.6525 4.6525 4.9465 4.9465 6.3812 6.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6439-0.0140 ( 3718 PWs) bands (ev): -54.5502 -54.5502 -31.2492 -31.2492 -30.6142 -30.6142 -30.5653 -30.5653 -8.7673 -8.7673 -8.6831 -8.6831 -1.4109 -1.4109 -0.9210 -0.9210 -0.0530 -0.0530 0.4165 0.4165 0.6396 0.6396 1.1112 1.1112 4.1228 4.1228 4.6855 4.6855 4.8028 4.8028 6.0451 6.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6439 0.1175 ( 3723 PWs) bands (ev): -54.5502 -54.5502 -31.2492 -31.2492 -30.6143 -30.6143 -30.5653 -30.5653 -8.7668 -8.7668 -8.6836 -8.6836 -1.4117 -1.4117 -0.9209 -0.9209 -0.0519 -0.0519 0.4126 0.4126 0.6503 0.6503 1.1038 1.1038 4.1265 4.1265 4.6791 4.6791 4.8041 4.8041 6.0468 6.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6439-0.1455 ( 3711 PWs) bands (ev): -54.5502 -54.5502 -31.2492 -31.2492 -30.6142 -30.6142 -30.5653 -30.5653 -8.7672 -8.7672 -8.6832 -8.6832 -1.4121 -1.4121 -0.9196 -0.9196 -0.0511 -0.0511 0.4126 0.4126 0.6415 0.6415 1.1110 1.1110 4.1248 4.1248 4.6846 4.6846 4.8037 4.8037 6.0362 6.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5154-0.0280 ( 3715 PWs) bands (ev): -54.5502 -54.5502 -31.2494 -31.2494 -30.6145 -30.6145 -30.5655 -30.5655 -8.7644 -8.7644 -8.6799 -8.6799 -1.4152 -1.4152 -0.9126 -0.9126 -0.0591 -0.0591 0.4204 0.4204 0.6418 0.6418 1.0992 1.0992 4.1169 4.1169 4.6887 4.6887 4.8041 4.8041 6.0381 6.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5154 0.1035 ( 3725 PWs) bands (ev): -54.5502 -54.5502 -31.2494 -31.2494 -30.6145 -30.6145 -30.5655 -30.5655 -8.7647 -8.7647 -8.6796 -8.6796 -1.4141 -1.4141 -0.9139 -0.9139 -0.0608 -0.0608 0.4240 0.4240 0.6374 0.6374 1.1027 1.1027 4.1138 4.1138 4.6914 4.6914 4.8027 4.8027 6.0463 6.0463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5154-0.1596 ( 3717 PWs) bands (ev): -54.5502 -54.5502 -31.2494 -31.2494 -30.6145 -30.6145 -30.5655 -30.5655 -8.7649 -8.7649 -8.6793 -8.6793 -1.4148 -1.4148 -0.9125 -0.9125 -0.0595 -0.0595 0.4233 0.4233 0.6306 0.6306 1.1080 1.1080 4.1133 4.1133 4.6953 4.6953 4.8029 4.8029 6.0346 6.0346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3869-0.0420 ( 3714 PWs) bands (ev): -54.5506 -54.5506 -31.2490 -31.2490 -30.6175 -30.6175 -30.5582 -30.5582 -8.8404 -8.8404 -8.6762 -8.6762 -1.8716 -1.8716 -0.8633 -0.8633 0.3428 0.3428 0.4117 0.4117 1.1614 1.1614 1.2235 1.2235 3.6056 3.6056 4.6555 4.6555 4.9518 4.9518 6.3680 6.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3869 0.0895 ( 3724 PWs) bands (ev): -54.5506 -54.5506 -31.2490 -31.2490 -30.6176 -30.6176 -30.5582 -30.5582 -8.8409 -8.8409 -8.6756 -8.6756 -1.8705 -1.8705 -0.8647 -0.8647 0.3341 0.3341 0.4136 0.4136 1.1631 1.1631 1.2317 1.2317 3.6006 3.6006 4.6574 4.6574 4.9515 4.9515 6.3737 6.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3869-0.1736 ( 3729 PWs) bands (ev): -54.5506 -54.5506 -31.2490 -31.2490 -30.6176 -30.6176 -30.5582 -30.5582 -8.8408 -8.8408 -8.6758 -8.6758 -1.8708 -1.8708 -0.8642 -0.8642 0.3371 0.3371 0.4127 0.4127 1.1623 1.1623 1.2293 1.2293 3.6023 3.6023 4.6566 4.6566 4.9517 4.9517 6.3719 6.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1941 ev ! total energy = -161.88812272 Ry Harris-Foulkes estimate = -161.88812265 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -209.35021227 Ry hartree contribution = 108.42973730 Ry xc contribution = -28.66688874 Ry ewald contribution = -32.30068370 Ry smearing contrib. (-TS) = -0.00007531 Ry convergence has been achieved in 13 iterations Writing output data file TiS2.save init_run : 12.60s CPU 23.07s WALL ( 1 calls) electrons : 187.00s CPU 190.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 5.34s WALL ( 1 calls) potinit : 0.67s CPU 1.82s WALL ( 1 calls) Called by electrons: c_bands : 154.08s CPU 155.64s WALL ( 13 calls) sum_band : 27.01s CPU 27.58s WALL ( 13 calls) v_of_rho : 0.48s CPU 1.22s WALL ( 14 calls) v_h : 0.03s CPU 0.03s WALL ( 14 calls) v_xc : 0.45s CPU 0.86s WALL ( 14 calls) newd : 5.38s CPU 5.69s WALL ( 14 calls) mix_rho : 0.43s CPU 1.29s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.71s WALL ( 3294 calls) cegterg : 143.61s CPU 144.82s WALL ( 1586 calls) Called by sum_band: sum_band:bec : 2.37s CPU 2.99s WALL ( 1586 calls) addusdens : 2.72s CPU 2.75s WALL ( 13 calls) Called by *egterg: h_psi : 90.40s CPU 93.59s WALL ( 5922 calls) s_psi : 9.39s CPU 9.60s WALL ( 5922 calls) g_psi : 0.12s CPU 0.20s WALL ( 4214 calls) cdiaghg : 24.61s CPU 23.99s WALL ( 5800 calls) cegterg:over : 9.33s CPU 8.10s WALL ( 4214 calls) cegterg:upda : 0.59s CPU 1.76s WALL ( 4214 calls) cegterg:last : 0.31s CPU 0.85s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 73.28s CPU 75.60s WALL ( 5922 calls) h_psi:vnl : 17.01s CPU 17.74s WALL ( 5922 calls) add_vuspsi : 5.15s CPU 7.12s WALL ( 5922 calls) General routines calbec : 16.08s CPU 14.20s WALL ( 7508 calls) fft : 0.81s CPU 1.93s WALL ( 418 calls) ffts : 0.04s CPU 0.13s WALL ( 108 calls) fftw : 82.29s CPU 83.81s WALL ( 608872 calls) interpolate : 0.21s CPU 0.30s WALL ( 108 calls) Parallel routines fft_scatter : 50.93s CPU 53.02s WALL ( 609398 calls) PWSCF : 3m34.20s CPU 4m16.71s WALL This run was terminated on: 19:31:39 31May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=