Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 46 13 2089 917 148 Max 82 47 14 2091 934 152 Sum 2905 1681 499 75247 33261 5419 bravais-lattice index = 14 lattice parameter (alat) = 10.6550 a.u. unit-cell volume = 763.6878 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.654952 celldm(2)= 1.000000 celldm(3)= 0.645046 celldm(4)= 0.092801 celldm(5)= 0.092801 celldm(6)= -0.149195 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.149195 0.988808 0.000000 ) a(3) = ( 0.059861 0.069571 0.638483 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.150884 -0.110196 ) b(2) = ( 0.000000 1.011319 -0.110196 ) b(3) = ( 0.000000 0.000000 1.566212 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 101 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1957765), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3915530), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5873295), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7831059), wk = 0.0050000 k( 6) = ( 0.0000000 0.2022638 -0.0220392), wk = 0.0100000 k( 7) = ( 0.0000000 0.2022638 0.1737373), wk = 0.0100000 k( 8) = ( 0.0000000 0.2022638 0.3695138), wk = 0.0100000 k( 9) = ( 0.0000000 0.2022638 0.5652903), wk = 0.0100000 k( 10) = ( 0.0000000 0.2022638 -0.8051451), wk = 0.0100000 k( 11) = ( 0.0000000 0.2022638 -0.6093686), wk = 0.0100000 k( 12) = ( 0.0000000 0.2022638 -0.4135922), wk = 0.0100000 k( 13) = ( 0.0000000 0.2022638 -0.2178157), wk = 0.0100000 k( 14) = ( 0.0000000 0.4045276 -0.0440784), wk = 0.0100000 k( 15) = ( 0.0000000 0.4045276 0.1516981), wk = 0.0100000 k( 16) = ( 0.0000000 0.4045276 0.3474746), wk = 0.0100000 k( 17) = ( 0.0000000 0.4045276 0.5432511), wk = 0.0100000 k( 18) = ( 0.0000000 0.4045276 -0.8271843), wk = 0.0100000 k( 19) = ( 0.0000000 0.4045276 -0.6314078), wk = 0.0100000 k( 20) = ( 0.0000000 0.4045276 -0.4356313), wk = 0.0100000 k( 21) = ( 0.0000000 0.4045276 -0.2398548), wk = 0.0100000 k( 22) = ( 0.2000000 0.0301767 -0.0220392), wk = 0.0100000 k( 23) = ( 0.2000000 0.0301767 0.1737373), wk = 0.0100000 k( 24) = ( 0.2000000 0.0301767 0.3695138), wk = 0.0100000 k( 25) = ( 0.2000000 0.0301767 0.5652903), wk = 0.0100000 k( 26) = ( 0.2000000 0.0301767 -0.8051451), wk = 0.0100000 k( 27) = ( 0.2000000 0.0301767 -0.6093686), wk = 0.0100000 k( 28) = ( 0.2000000 0.0301767 -0.4135922), wk = 0.0100000 k( 29) = ( 0.2000000 0.0301767 -0.2178157), wk = 0.0100000 k( 30) = ( 0.2000000 0.2324405 -0.0440784), wk = 0.0100000 k( 31) = ( 0.2000000 0.2324405 0.1516981), wk = 0.0100000 k( 32) = ( 0.2000000 0.2324405 0.3474746), wk = 0.0100000 k( 33) = ( 0.2000000 0.2324405 0.5432511), wk = 0.0100000 k( 34) = ( 0.2000000 0.2324405 -0.8271843), wk = 0.0100000 k( 35) = ( 0.2000000 0.2324405 -0.6314078), wk = 0.0100000 k( 36) = ( 0.2000000 0.2324405 -0.4356313), wk = 0.0100000 k( 37) = ( 0.2000000 0.2324405 -0.2398548), wk = 0.0100000 k( 38) = ( 0.2000000 0.4347043 -0.0661175), wk = 0.0100000 k( 39) = ( 0.2000000 0.4347043 0.1296589), wk = 0.0100000 k( 40) = ( 0.2000000 0.4347043 0.3254354), wk = 0.0100000 k( 41) = ( 0.2000000 0.4347043 0.5212119), wk = 0.0100000 k( 42) = ( 0.2000000 0.4347043 -0.8492235), wk = 0.0100000 k( 43) = ( 0.2000000 0.4347043 -0.6534470), wk = 0.0100000 k( 44) = ( 0.2000000 0.4347043 -0.4576705), wk = 0.0100000 k( 45) = ( 0.2000000 0.4347043 -0.2618940), wk = 0.0100000 k( 46) = ( 0.2000000 -0.3743508 0.0220392), wk = 0.0100000 k( 47) = ( 0.2000000 -0.3743508 0.2178157), wk = 0.0100000 k( 48) = ( 0.2000000 -0.3743508 0.4135922), wk = 0.0100000 k( 49) = ( 0.2000000 -0.3743508 0.6093686), wk = 0.0100000 k( 50) = ( 0.2000000 -0.3743508 -0.7610668), wk = 0.0100000 k( 51) = ( 0.2000000 -0.3743508 -0.5652903), wk = 0.0100000 k( 52) = ( 0.2000000 -0.3743508 -0.3695138), wk = 0.0100000 k( 53) = ( 0.2000000 -0.3743508 -0.1737373), wk = 0.0100000 k( 54) = ( 0.2000000 -0.1720870 -0.0000000), wk = 0.0100000 k( 55) = ( 0.2000000 -0.1720870 0.1957765), wk = 0.0100000 k( 56) = ( 0.2000000 -0.1720870 0.3915530), wk = 0.0100000 k( 57) = ( 0.2000000 -0.1720870 0.5873295), wk = 0.0100000 k( 58) = ( 0.2000000 -0.1720870 -0.7831059), wk = 0.0100000 k( 59) = ( 0.2000000 -0.1720870 -0.5873295), wk = 0.0100000 k( 60) = ( 0.2000000 -0.1720870 -0.3915530), wk = 0.0100000 k( 61) = ( 0.2000000 -0.1720870 -0.1957765), wk = 0.0100000 k( 62) = ( 0.4000000 0.0603535 -0.0440784), wk = 0.0100000 k( 63) = ( 0.4000000 0.0603535 0.1516981), wk = 0.0100000 k( 64) = ( 0.4000000 0.0603535 0.3474746), wk = 0.0100000 k( 65) = ( 0.4000000 0.0603535 0.5432511), wk = 0.0100000 k( 66) = ( 0.4000000 0.0603535 -0.8271843), wk = 0.0100000 k( 67) = ( 0.4000000 0.0603535 -0.6314078), wk = 0.0100000 k( 68) = ( 0.4000000 0.0603535 -0.4356313), wk = 0.0100000 k( 69) = ( 0.4000000 0.0603535 -0.2398548), wk = 0.0100000 k( 70) = ( 0.4000000 0.2626173 -0.0661175), wk = 0.0100000 k( 71) = ( 0.4000000 0.2626173 0.1296589), wk = 0.0100000 k( 72) = ( 0.4000000 0.2626173 0.3254354), wk = 0.0100000 k( 73) = ( 0.4000000 0.2626173 0.5212119), wk = 0.0100000 k( 74) = ( 0.4000000 0.2626173 -0.8492235), wk = 0.0100000 k( 75) = ( 0.4000000 0.2626173 -0.6534470), wk = 0.0100000 k( 76) = ( 0.4000000 0.2626173 -0.4576705), wk = 0.0100000 k( 77) = ( 0.4000000 0.2626173 -0.2618940), wk = 0.0100000 k( 78) = ( 0.4000000 0.4648810 -0.0881567), wk = 0.0100000 k( 79) = ( 0.4000000 0.4648810 0.1076198), wk = 0.0100000 k( 80) = ( 0.4000000 0.4648810 0.3033962), wk = 0.0100000 k( 81) = ( 0.4000000 0.4648810 0.4991727), wk = 0.0100000 k( 82) = ( 0.4000000 0.4648810 -0.8712627), wk = 0.0100000 k( 83) = ( 0.4000000 0.4648810 -0.6754862), wk = 0.0100000 k( 84) = ( 0.4000000 0.4648810 -0.4797097), wk = 0.0100000 k( 85) = ( 0.4000000 0.4648810 -0.2839332), wk = 0.0100000 k( 86) = ( 0.4000000 -0.3441741 0.0000000), wk = 0.0100000 k( 87) = ( 0.4000000 -0.3441741 0.1957765), wk = 0.0100000 k( 88) = ( 0.4000000 -0.3441741 0.3915530), wk = 0.0100000 k( 89) = ( 0.4000000 -0.3441741 0.5873295), wk = 0.0100000 k( 90) = ( 0.4000000 -0.3441741 -0.7831059), wk = 0.0100000 k( 91) = ( 0.4000000 -0.3441741 -0.5873295), wk = 0.0100000 k( 92) = ( 0.4000000 -0.3441741 -0.3915530), wk = 0.0100000 k( 93) = ( 0.4000000 -0.3441741 -0.1957765), wk = 0.0100000 k( 94) = ( 0.4000000 -0.1419103 -0.0220392), wk = 0.0100000 k( 95) = ( 0.4000000 -0.1419103 0.1737373), wk = 0.0100000 k( 96) = ( 0.4000000 -0.1419103 0.3695138), wk = 0.0100000 k( 97) = ( 0.4000000 -0.1419103 0.5652903), wk = 0.0100000 k( 98) = ( 0.4000000 -0.1419103 -0.8051451), wk = 0.0100000 k( 99) = ( 0.4000000 -0.1419103 -0.6093686), wk = 0.0100000 k( 100) = ( 0.4000000 -0.1419103 -0.4135922), wk = 0.0100000 k( 101) = ( 0.4000000 -0.1419103 -0.2178157), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0100000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.2000000 -0.3750000), wk = 0.0100000 k( 12) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0100000 k( 13) = ( 0.0000000 0.2000000 -0.1250000), wk = 0.0100000 k( 14) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 15) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0100000 k( 16) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0100000 k( 17) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0100000 k( 18) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 19) = ( 0.0000000 0.4000000 -0.3750000), wk = 0.0100000 k( 20) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0100000 k( 21) = ( 0.0000000 0.4000000 -0.1250000), wk = 0.0100000 k( 22) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0100000 k( 23) = ( 0.2000000 -0.0000000 0.1250000), wk = 0.0100000 k( 24) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0100000 k( 25) = ( 0.2000000 -0.0000000 0.3750000), wk = 0.0100000 k( 26) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0100000 k( 27) = ( 0.2000000 -0.0000000 -0.3750000), wk = 0.0100000 k( 28) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0100000 k( 29) = ( 0.2000000 -0.0000000 -0.1250000), wk = 0.0100000 k( 30) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0100000 k( 31) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0100000 k( 32) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0100000 k( 33) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0100000 k( 34) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 35) = ( 0.2000000 0.2000000 -0.3750000), wk = 0.0100000 k( 36) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0100000 k( 37) = ( 0.2000000 0.2000000 -0.1250000), wk = 0.0100000 k( 38) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0100000 k( 39) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0100000 k( 40) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0100000 k( 41) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0100000 k( 42) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 43) = ( 0.2000000 0.4000000 -0.3750000), wk = 0.0100000 k( 44) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0100000 k( 45) = ( 0.2000000 0.4000000 -0.1250000), wk = 0.0100000 k( 46) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 47) = ( 0.2000000 -0.4000000 0.1250000), wk = 0.0100000 k( 48) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0100000 k( 49) = ( 0.2000000 -0.4000000 0.3750000), wk = 0.0100000 k( 50) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 51) = ( 0.2000000 -0.4000000 -0.3750000), wk = 0.0100000 k( 52) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 53) = ( 0.2000000 -0.4000000 -0.1250000), wk = 0.0100000 k( 54) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 55) = ( 0.2000000 -0.2000000 0.1250000), wk = 0.0100000 k( 56) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0100000 k( 57) = ( 0.2000000 -0.2000000 0.3750000), wk = 0.0100000 k( 58) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 59) = ( 0.2000000 -0.2000000 -0.3750000), wk = 0.0100000 k( 60) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 61) = ( 0.2000000 -0.2000000 -0.1250000), wk = 0.0100000 k( 62) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0100000 k( 63) = ( 0.4000000 -0.0000000 0.1250000), wk = 0.0100000 k( 64) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0100000 k( 65) = ( 0.4000000 -0.0000000 0.3750000), wk = 0.0100000 k( 66) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0100000 k( 67) = ( 0.4000000 -0.0000000 -0.3750000), wk = 0.0100000 k( 68) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0100000 k( 69) = ( 0.4000000 -0.0000000 -0.1250000), wk = 0.0100000 k( 70) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0100000 k( 71) = ( 0.4000000 0.2000000 0.1250000), wk = 0.0100000 k( 72) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0100000 k( 73) = ( 0.4000000 0.2000000 0.3750000), wk = 0.0100000 k( 74) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 75) = ( 0.4000000 0.2000000 -0.3750000), wk = 0.0100000 k( 76) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0100000 k( 77) = ( 0.4000000 0.2000000 -0.1250000), wk = 0.0100000 k( 78) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0100000 k( 79) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0100000 k( 80) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0100000 k( 81) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0100000 k( 82) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 83) = ( 0.4000000 0.4000000 -0.3750000), wk = 0.0100000 k( 84) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0100000 k( 85) = ( 0.4000000 0.4000000 -0.1250000), wk = 0.0100000 k( 86) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 87) = ( 0.4000000 -0.4000000 0.1250000), wk = 0.0100000 k( 88) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0100000 k( 89) = ( 0.4000000 -0.4000000 0.3750000), wk = 0.0100000 k( 90) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 91) = ( 0.4000000 -0.4000000 -0.3750000), wk = 0.0100000 k( 92) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 93) = ( 0.4000000 -0.4000000 -0.1250000), wk = 0.0100000 k( 94) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 95) = ( 0.4000000 -0.2000000 0.1250000), wk = 0.0100000 k( 96) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0100000 k( 97) = ( 0.4000000 -0.2000000 0.3750000), wk = 0.0100000 k( 98) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 99) = ( 0.4000000 -0.2000000 -0.3750000), wk = 0.0100000 k( 100) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 101) = ( 0.4000000 -0.2000000 -0.1250000), wk = 0.0100000 Dense grid: 75247 G-vectors FFT dimensions: ( 64, 64, 40) Smooth grid: 33261 G-vectors FFT dimensions: ( 48, 48, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 244, 46) NL pseudopotentials 0.26 Mb ( 122, 138) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2090) G-vector shells 0.02 Mb ( 2039) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 244, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 138, 2, 46) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.99941, renormalised to 38.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 60.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 13.9 secs total energy = -199.75578827 Ry Harris-Foulkes estimate = -200.24404893 Ry estimated scf accuracy < 0.77192169 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.9 total cpu time spent up to now is 25.3 secs total energy = -199.79717212 Ry Harris-Foulkes estimate = -200.33466012 Ry estimated scf accuracy < 1.18914574 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.4 total cpu time spent up to now is 34.5 secs total energy = -200.07597878 Ry Harris-Foulkes estimate = -200.10239206 Ry estimated scf accuracy < 0.06696505 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.4 total cpu time spent up to now is 42.7 secs total energy = -200.08186372 Ry Harris-Foulkes estimate = -200.10095258 Ry estimated scf accuracy < 0.04979667 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.2 total cpu time spent up to now is 50.2 secs total energy = -200.08982814 Ry Harris-Foulkes estimate = -200.09616733 Ry estimated scf accuracy < 0.02175159 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 2.1 total cpu time spent up to now is 57.8 secs total energy = -200.09243048 Ry Harris-Foulkes estimate = -200.09274765 Ry estimated scf accuracy < 0.00077733 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 4.7 total cpu time spent up to now is 71.3 secs total energy = -200.09291699 Ry Harris-Foulkes estimate = -200.09298809 Ry estimated scf accuracy < 0.00018613 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-07, avg # of iterations = 2.8 total cpu time spent up to now is 79.4 secs total energy = -200.09293795 Ry Harris-Foulkes estimate = -200.09294607 Ry estimated scf accuracy < 0.00002306 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-08, avg # of iterations = 4.0 total cpu time spent up to now is 89.8 secs total energy = -200.09294721 Ry Harris-Foulkes estimate = -200.09294834 Ry estimated scf accuracy < 0.00000233 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 97.3 secs total energy = -200.09294758 Ry Harris-Foulkes estimate = -200.09294761 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 3.9 total cpu time spent up to now is 108.6 secs total energy = -200.09294765 Ry Harris-Foulkes estimate = -200.09294766 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 1.1 total cpu time spent up to now is 115.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4167 PWs) bands (ev): -17.7905 -17.7905 -17.6602 -17.6602 -12.4700 -12.4700 -12.2348 -12.2348 -5.2460 -5.2460 -4.6804 -4.6804 -4.5800 -4.5800 -3.9124 -3.9124 -1.4458 -1.4458 -0.5886 -0.5886 -0.3569 -0.3569 -0.2650 -0.2650 0.1502 0.1502 0.2135 0.2135 0.2937 0.2937 0.5776 0.5776 2.5092 2.5092 2.9025 2.9025 3.1992 3.1992 3.7065 3.7065 4.2954 4.2954 5.7990 5.7990 8.3738 8.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1958 ( 4177 PWs) bands (ev): -17.7815 -17.7815 -17.6551 -17.6551 -12.4447 -12.4447 -12.2102 -12.2102 -5.2127 -5.2127 -4.6816 -4.6816 -4.5150 -4.5150 -3.8775 -3.8775 -1.4238 -1.4238 -0.7506 -0.7506 -0.6286 -0.6286 -0.3528 -0.3528 0.0741 0.0741 0.1147 0.1147 0.3048 0.3048 0.3586 0.3586 2.6423 2.6423 2.9009 2.9009 3.2034 3.2034 3.6417 3.6417 4.2268 4.2268 6.2244 6.2244 8.7125 8.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3916 ( 4168 PWs) bands (ev): -17.7595 -17.7595 -17.6429 -17.6429 -12.3811 -12.3811 -12.1507 -12.1507 -5.1304 -5.1304 -4.6590 -4.6590 -4.3719 -4.3719 -3.7894 -3.7894 -1.3992 -1.3992 -1.2920 -1.2920 -1.0721 -1.0721 -0.5668 -0.5668 -0.1331 -0.1331 -0.0392 -0.0392 0.0416 0.0416 0.2591 0.2591 2.8243 2.8243 2.8986 2.8986 3.2258 3.2258 3.6482 3.6482 4.0174 4.0174 7.2477 7.2477 9.3696 9.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.5873 ( 4155 PWs) bands (ev): -17.7374 -17.7374 -17.6305 -17.6305 -12.3136 -12.3136 -12.0913 -12.0913 -5.0449 -5.0449 -4.6154 -4.6154 -4.2285 -4.2285 -3.6944 -3.6944 -1.9625 -1.9625 -1.4268 -1.4268 -1.2431 -1.2431 -0.7752 -0.7752 -0.3191 -0.3191 -0.2187 -0.2187 -0.1344 -0.1344 0.1553 0.1553 2.8558 2.8558 2.9496 2.9496 3.2625 3.2625 3.6804 3.6804 3.9013 3.9013 8.4059 8.4059 9.5032 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7831 ( 4146 PWs) bands (ev): -17.7282 -17.7282 -17.6254 -17.6254 -12.2844 -12.2844 -12.0668 -12.0668 -5.0085 -5.0085 -4.5900 -4.5900 -4.1675 -4.1675 -3.6528 -3.6528 -2.2125 -2.2125 -1.5273 -1.5273 -1.2343 -1.2343 -0.8592 -0.8592 -0.3905 -0.3905 -0.3127 -0.3127 -0.1700 -0.1700 0.1014 0.1014 2.8487 2.8487 2.9617 2.9617 3.2811 3.2811 3.6228 3.6228 3.9568 3.9568 9.0552 9.0552 9.6670 9.6671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2023-0.0220 ( 4164 PWs) bands (ev): -17.7767 -17.7767 -17.6710 -17.6710 -12.4765 -12.4765 -12.2526 -12.2526 -5.1643 -5.1643 -4.7219 -4.7219 -4.4592 -4.4592 -3.8936 -3.8936 -1.4375 -1.4375 -0.5870 -0.5870 -0.3780 -0.3780 -0.2914 -0.2914 -0.0723 -0.0723 0.1516 0.1516 0.2001 0.2001 0.5266 0.5266 2.5243 2.5243 2.9306 2.9306 3.1974 3.1974 3.7249 3.7249 4.2278 4.2278 6.2253 6.2253 8.3323 8.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2023 0.1737 ( 4170 PWs) bands (ev): -17.7703 -17.7703 -17.6647 -17.6647 -12.4342 -12.4342 -12.2322 -12.2322 -5.1626 -5.1626 -4.7232 -4.7232 -4.4830 -4.4830 -3.8831 -3.8831 -1.3948 -1.3948 -0.7430 -0.7430 -0.5240 -0.5240 -0.3478 -0.3478 0.0180 0.0180 0.0647 0.0647 0.1497 0.1497 0.3486 0.3486 2.6522 2.6522 2.8951 2.8951 3.2043 3.2043 3.6183 3.6183 4.2471 4.2471 6.4966 6.4966 8.6884 8.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2023 0.3695 ( 4164 PWs) bands (ev): -17.7507 -17.7507 -17.6515 -17.6515 -12.3560 -12.3560 -12.1737 -12.1737 -5.1166 -5.1166 -4.7288 -4.7288 -4.4051 -4.4051 -3.8230 -3.8230 -1.3359 -1.3359 -1.1532 -1.1532 -1.0519 -1.0519 -0.5856 -0.5856 -0.1618 -0.1618 -0.0909 -0.0909 0.0512 0.0512 0.3692 0.3692 2.8110 2.8110 2.8714 2.8714 3.2155 3.2155 3.6251 3.6251 4.1359 4.1359 7.2514 7.2514 8.9013 8.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2023 0.5653 ( 4159 PWs) bands (ev): -17.7292 -17.7292 -17.6392 -17.6392 -12.2857 -12.2857 -12.1107 -12.1107 -5.0509 -5.0509 -4.7143 -4.7143 -4.2816 -4.2816 -3.7529 -3.7529 -1.7753 -1.7753 -1.3654 -1.3654 -1.2594 -1.2594 -0.8136 -0.8136 -0.4305 -0.4305 -0.2107 -0.2107 0.0437 0.0437 0.3228 0.3228 2.8047 2.8047 2.9482 2.9482 3.2345 3.2345 3.7833 3.7833 3.9342 3.9342 8.1102 8.1102 8.9000 8.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2023-0.8051 ( 4134 PWs) bands (ev): -17.7184 -17.7184 -17.6349 -17.6349 -12.2641 -12.2641 -12.0843 -12.0843 -4.9990 -4.9990 -4.6676 -4.6676 -4.1932 -4.1932 -3.7202 -3.7202 -2.0674 -2.0674 -1.4744 -1.4744 -1.2738 -1.2738 -0.9318 -0.9318 -0.5813 -0.5813 -0.2264 -0.2264 0.0378 0.0378 0.2648 0.2648 2.8203 2.8203 2.9612 2.9612 3.2461 3.2461 3.7266 3.7266 3.9203 3.9203 8.7131 8.7131 9.0026 9.0026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2023-0.6094 ( 4155 PWs) bands (ev): -17.7249 -17.7249 -17.6413 -17.6413 -12.3069 -12.3069 -12.1097 -12.1097 -4.9943 -4.9943 -4.6386 -4.6386 -4.1839 -4.1839 -3.7303 -3.7303 -1.9418 -1.9418 -1.3976 -1.3976 -1.2856 -1.2856 -0.8966 -0.8966 -0.5607 -0.5607 -0.1717 -0.1717 0.0846 0.0846 0.2680 0.2680 2.8641 2.8641 2.9543 2.9543 3.2322 3.2322 3.6198 3.6198 3.9155 3.9155 8.6593 8.6593 9.0512 9.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2023-0.4136 ( 4168 PWs) bands (ev): -17.7447 -17.7447 -17.6545 -17.6545 -12.3888 -12.3888 -12.1683 -12.1683 -5.0448 -5.0448 -4.6629 -4.6629 -4.2521 -4.2521 -3.7786 -3.7786 -1.5272 -1.5272 -1.2696 -1.2696 -1.0843 -1.0843 -0.7223 -0.7223 -0.4153 -0.4153 -0.0655 -0.0655 0.2256 0.2256 0.3151 0.3151 2.8504 2.8504 2.9347 2.9347 3.2021 3.2021 3.5533 3.5533 3.9898 3.9898 7.7301 7.7301 9.1707 9.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2023-0.2178 ( 4171 PWs) bands (ev): -17.7661 -17.7661 -17.6668 -17.6668 -12.4586 -12.4586 -12.2263 -12.2263 -5.1169 -5.1169 -4.7028 -4.7028 -4.3630 -4.3630 -3.8487 -3.8487 -1.4481 -1.4481 -0.7987 -0.7987 -0.6755 -0.6755 -0.4815 -0.4815 -0.2379 -0.2379 0.0695 0.0695 0.2741 0.2741 0.4508 0.4508 2.6690 2.6690 2.9457 2.9457 3.1898 3.1898 3.6272 3.6272 4.1334 4.1334 6.7322 6.7322 8.7057 8.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045-0.0441 ( 4169 PWs) bands (ev): -17.7421 -17.7421 -17.7005 -17.7005 -12.4876 -12.4876 -12.2805 -12.2805 -4.9906 -4.9906 -4.8246 -4.8246 -4.2543 -4.2543 -3.8420 -3.8420 -1.4761 -1.4761 -0.6144 -0.6144 -0.5114 -0.5114 -0.3514 -0.3514 -0.3027 -0.3027 0.0753 0.0753 0.1116 0.1116 0.4425 0.4425 2.5436 2.5436 2.9615 2.9615 3.1939 3.1939 3.7433 3.7433 4.1464 4.1464 7.1362 7.1362 7.9921 7.9921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045 0.1517 ( 4159 PWs) bands (ev): -17.7379 -17.7379 -17.6923 -17.6923 -12.4409 -12.4409 -12.2624 -12.2624 -4.9904 -4.9904 -4.8213 -4.8213 -4.2990 -4.2990 -3.8559 -3.8559 -1.3975 -1.3975 -0.7716 -0.7716 -0.6358 -0.6358 -0.5114 -0.5114 -0.1645 -0.1645 -0.0278 -0.0278 0.1712 0.1712 0.2862 0.2862 2.6793 2.6793 2.9405 2.9405 3.1921 3.1921 3.6081 3.6081 4.1621 4.1621 7.3444 7.3444 8.3751 8.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045 0.3475 ( 4145 PWs) bands (ev): -17.7218 -17.7218 -17.6770 -17.6770 -12.3415 -12.3415 -12.2122 -12.2122 -4.9734 -4.9734 -4.8237 -4.8237 -4.3105 -4.3105 -3.8443 -3.8443 -1.3049 -1.3049 -1.1567 -1.1567 -1.0509 -1.0509 -0.7898 -0.7898 -0.2834 -0.2834 -0.1271 -0.1271 0.1697 0.1697 0.3865 0.3865 2.8319 2.8319 2.9055 2.9055 3.1848 3.1848 3.5523 3.5523 4.1362 4.1362 7.7787 7.7787 8.7374 8.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045 0.5433 ( 4147 PWs) bands (ev): -17.7034 -17.7034 -17.6634 -17.6634 -12.2467 -12.2467 -12.1562 -12.1562 -4.9637 -4.9637 -4.8379 -4.8379 -4.2677 -4.2677 -3.8190 -3.8190 -1.6969 -1.6969 -1.3013 -1.3013 -1.2331 -1.2331 -0.9887 -0.9887 -0.4950 -0.4950 -0.2318 -0.2318 0.2874 0.2874 0.4576 0.4576 2.7782 2.7782 2.9543 2.9543 3.1808 3.1808 3.7071 3.7071 4.0682 4.0682 7.9981 7.9981 8.4302 8.4302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045-0.8272 ( 4137 PWs) bands (ev): -17.6935 -17.6935 -17.6595 -17.6595 -12.2157 -12.2157 -12.1281 -12.1281 -4.9521 -4.9521 -4.8252 -4.8252 -4.2218 -4.2218 -3.8082 -3.8082 -1.9194 -1.9194 -1.3980 -1.3980 -1.2212 -1.2212 -1.0906 -1.0906 -0.6205 -0.6205 -0.2453 -0.2453 0.3475 0.3475 0.4507 0.4507 2.7612 2.7612 2.9594 2.9594 3.1809 3.1809 3.7948 3.7948 3.9998 3.9998 8.1029 8.1029 8.3364 8.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045-0.6314 ( 4146 PWs) bands (ev): -17.6979 -17.6979 -17.6676 -17.6676 -12.2660 -12.2660 -12.1494 -12.1494 -4.9290 -4.9290 -4.7900 -4.7900 -4.2119 -4.2119 -3.8118 -3.8118 -1.7672 -1.7672 -1.3358 -1.3358 -1.2477 -1.2477 -1.0363 -1.0363 -0.5798 -0.5798 -0.2038 -0.2038 0.3045 0.3045 0.4120 0.4120 2.8251 2.8251 2.9578 2.9578 3.1776 3.1776 3.6533 3.6533 3.9929 3.9929 8.3525 8.3525 8.5693 8.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045-0.4356 ( 4161 PWs) bands (ev): -17.7140 -17.7140 -17.6831 -17.6831 -12.3669 -12.3669 -12.2036 -12.2036 -4.9303 -4.9303 -4.7838 -4.7838 -4.2102 -4.2102 -3.8136 -3.8136 -1.4628 -1.4628 -1.1884 -1.1884 -1.0958 -1.0958 -0.8423 -0.8423 -0.4437 -0.4437 -0.1166 -0.1166 0.2769 0.2769 0.3520 0.3520 2.8590 2.8590 2.9414 2.9414 3.1750 3.1750 3.5101 3.5101 4.0452 4.0452 8.3703 8.3703 8.5400 8.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045-0.2399 ( 4165 PWs) bands (ev): -17.7323 -17.7323 -17.6967 -17.6967 -12.4576 -12.4576 -12.2570 -12.2570 -4.9623 -4.9623 -4.8092 -4.8092 -4.2189 -4.2189 -3.8212 -3.8212 -1.4840 -1.4840 -0.8269 -0.8269 -0.6540 -0.6540 -0.5924 -0.5924 -0.3526 -0.3526 -0.0147 -0.0147 0.2423 0.2423 0.3679 0.3679 2.6894 2.6894 2.9632 2.9632 3.1842 3.1842 3.6029 3.6029 4.1094 4.1094 7.6090 7.6090 8.2483 8.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0302-0.0220 ( 4164 PWs) bands (ev): -17.7767 -17.7767 -17.6710 -17.6710 -12.4765 -12.4765 -12.2526 -12.2526 -5.1643 -5.1643 -4.7219 -4.7219 -4.4592 -4.4592 -3.8936 -3.8936 -1.4375 -1.4375 -0.5870 -0.5870 -0.3780 -0.3780 -0.2914 -0.2914 -0.0723 -0.0723 0.1516 0.1516 0.2001 0.2001 0.5266 0.5266 2.5243 2.5243 2.9306 2.9306 3.1974 3.1974 3.7249 3.7249 4.2278 4.2278 6.2253 6.2253 8.3323 8.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0302 0.1737 ( 4170 PWs) bands (ev): -17.7703 -17.7703 -17.6647 -17.6647 -12.4342 -12.4342 -12.2322 -12.2322 -5.1626 -5.1626 -4.7232 -4.7232 -4.4830 -4.4830 -3.8831 -3.8831 -1.3948 -1.3948 -0.7430 -0.7430 -0.5240 -0.5240 -0.3478 -0.3478 0.0180 0.0180 0.0647 0.0647 0.1497 0.1497 0.3486 0.3486 2.6522 2.6522 2.8951 2.8951 3.2043 3.2043 3.6183 3.6183 4.2471 4.2471 6.4966 6.4966 8.6884 8.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0302 0.3695 ( 4164 PWs) bands (ev): -17.7507 -17.7507 -17.6515 -17.6515 -12.3560 -12.3560 -12.1737 -12.1737 -5.1166 -5.1166 -4.7288 -4.7288 -4.4051 -4.4051 -3.8230 -3.8230 -1.3359 -1.3359 -1.1532 -1.1532 -1.0519 -1.0519 -0.5856 -0.5856 -0.1618 -0.1618 -0.0909 -0.0909 0.0512 0.0512 0.3692 0.3692 2.8110 2.8110 2.8714 2.8714 3.2155 3.2155 3.6251 3.6251 4.1359 4.1359 7.2514 7.2514 8.9013 8.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0302 0.5653 ( 4159 PWs) bands (ev): -17.7292 -17.7292 -17.6392 -17.6392 -12.2857 -12.2857 -12.1107 -12.1107 -5.0509 -5.0509 -4.7143 -4.7143 -4.2816 -4.2816 -3.7529 -3.7529 -1.7753 -1.7753 -1.3654 -1.3654 -1.2594 -1.2594 -0.8136 -0.8136 -0.4306 -0.4306 -0.2107 -0.2107 0.0437 0.0437 0.3228 0.3228 2.8047 2.8047 2.9482 2.9482 3.2345 3.2345 3.7833 3.7833 3.9342 3.9342 8.1102 8.1102 8.9000 8.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0302-0.8051 ( 4134 PWs) bands (ev): -17.7184 -17.7184 -17.6349 -17.6349 -12.2641 -12.2641 -12.0843 -12.0843 -4.9990 -4.9990 -4.6676 -4.6676 -4.1932 -4.1932 -3.7202 -3.7202 -2.0674 -2.0674 -1.4744 -1.4744 -1.2738 -1.2738 -0.9318 -0.9318 -0.5813 -0.5813 -0.2264 -0.2264 0.0378 0.0378 0.2648 0.2648 2.8203 2.8203 2.9612 2.9612 3.2461 3.2461 3.7266 3.7266 3.9203 3.9203 8.7131 8.7131 9.0026 9.0026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0302-0.6094 ( 4155 PWs) bands (ev): -17.7249 -17.7249 -17.6413 -17.6413 -12.3069 -12.3069 -12.1097 -12.1097 -4.9943 -4.9943 -4.6386 -4.6386 -4.1839 -4.1839 -3.7303 -3.7303 -1.9418 -1.9418 -1.3976 -1.3976 -1.2856 -1.2856 -0.8966 -0.8966 -0.5607 -0.5607 -0.1717 -0.1717 0.0846 0.0846 0.2680 0.2680 2.8641 2.8641 2.9543 2.9543 3.2322 3.2322 3.6198 3.6198 3.9155 3.9155 8.6593 8.6593 9.0512 9.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0302-0.4136 ( 4168 PWs) bands (ev): -17.7447 -17.7447 -17.6545 -17.6545 -12.3888 -12.3888 -12.1683 -12.1683 -5.0448 -5.0448 -4.6629 -4.6629 -4.2521 -4.2521 -3.7786 -3.7786 -1.5272 -1.5272 -1.2696 -1.2696 -1.0843 -1.0843 -0.7223 -0.7223 -0.4153 -0.4153 -0.0655 -0.0655 0.2256 0.2256 0.3151 0.3151 2.8504 2.8504 2.9347 2.9347 3.2021 3.2021 3.5533 3.5533 3.9898 3.9898 7.7301 7.7301 9.1707 9.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0302-0.2178 ( 4171 PWs) bands (ev): -17.7661 -17.7661 -17.6668 -17.6668 -12.4586 -12.4586 -12.2263 -12.2263 -5.1169 -5.1169 -4.7028 -4.7028 -4.3630 -4.3630 -3.8487 -3.8487 -1.4481 -1.4481 -0.7987 -0.7987 -0.6755 -0.6755 -0.4815 -0.4815 -0.2379 -0.2379 0.0694 0.0694 0.2741 0.2741 0.4508 0.4508 2.6690 2.6690 2.9457 2.9457 3.1898 3.1898 3.6272 3.6272 4.1334 4.1334 6.7322 6.7322 8.7057 8.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324-0.0441 ( 4164 PWs) bands (ev): -17.7623 -17.7623 -17.6820 -17.6820 -12.4805 -12.4805 -12.2740 -12.2740 -5.0468 -5.0468 -4.7916 -4.7916 -4.3867 -4.3867 -3.8036 -3.8036 -1.3754 -1.3754 -0.5787 -0.5787 -0.4184 -0.4184 -0.4025 -0.4025 -0.2989 -0.2989 0.0380 0.0380 0.1657 0.1657 0.4618 0.4618 2.5434 2.5434 2.9667 2.9667 3.1989 3.1989 3.7379 3.7379 4.1705 4.1705 6.7323 6.7323 8.6258 8.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324 0.1517 ( 4160 PWs) bands (ev): -17.7582 -17.7582 -17.6749 -17.6749 -12.4263 -12.4263 -12.2521 -12.2521 -5.0829 -5.0829 -4.8340 -4.8340 -4.4644 -4.4644 -3.8046 -3.8046 -1.2826 -1.2826 -0.7731 -0.7731 -0.4520 -0.4520 -0.3081 -0.3081 -0.2348 -0.2348 -0.0720 -0.0720 0.1906 0.1906 0.3157 0.3157 2.6798 2.6798 2.8841 2.8841 3.2141 3.2141 3.5755 3.5755 4.2810 4.2810 6.8415 6.8415 8.7308 8.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324 0.3475 ( 4162 PWs) bands (ev): -17.7411 -17.7411 -17.6608 -17.6608 -12.3284 -12.3284 -12.1996 -12.1996 -5.0631 -5.0631 -4.8571 -4.8571 -4.4880 -4.4880 -3.7524 -3.7524 -1.2028 -1.2028 -1.0851 -1.0851 -1.0093 -1.0093 -0.6220 -0.6220 -0.3884 -0.3884 0.0722 0.0722 0.1010 0.1010 0.3790 0.3790 2.7868 2.7868 2.8789 2.8789 3.2172 3.2172 3.5086 3.5086 4.2477 4.2477 7.3298 7.3298 8.6959 8.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324 0.5433 ( 4148 PWs) bands (ev): -17.7208 -17.7208 -17.6478 -17.6478 -12.2464 -12.2464 -12.1419 -12.1419 -4.9980 -4.9980 -4.8590 -4.8590 -4.4370 -4.4370 -3.6738 -3.6738 -1.6330 -1.6330 -1.3399 -1.3399 -1.1221 -1.1221 -0.9285 -0.9285 -0.6273 -0.6273 0.0304 0.0304 0.1637 0.1637 0.3676 0.3676 2.7551 2.7551 2.9552 2.9552 3.2189 3.2189 3.6798 3.6798 4.0791 4.0791 7.8241 7.8241 8.7437 8.7437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324-0.8272 ( 4139 PWs) bands (ev): -17.7094 -17.7094 -17.6436 -17.6436 -12.2289 -12.2289 -12.1174 -12.1174 -4.9209 -4.9209 -4.8102 -4.8102 -4.3354 -4.3354 -3.6134 -3.6134 -1.9543 -1.9543 -1.4467 -1.4467 -1.1642 -1.1642 -1.1283 -1.1283 -0.7785 -0.7785 0.0590 0.0590 0.1018 0.1018 0.3480 0.3480 2.7885 2.7885 2.9603 2.9603 3.2156 3.2156 3.7811 3.7811 3.9199 3.9199 8.3119 8.3119 8.9272 8.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324-0.6314 ( 4165 PWs) bands (ev): -17.7135 -17.7135 -17.6508 -17.6508 -12.2837 -12.2837 -12.1460 -12.1460 -4.8779 -4.8779 -4.7295 -4.7295 -4.2448 -4.2448 -3.6106 -3.6106 -1.9179 -1.9179 -1.4199 -1.4199 -1.1690 -1.1690 -1.1491 -1.1491 -0.7873 -0.7873 -0.0223 -0.0223 0.1862 0.1862 0.3312 0.3312 2.8717 2.8717 2.9559 2.9559 3.2035 3.2035 3.5805 3.5805 3.9428 3.9428 8.7282 8.7282 9.2570 9.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324-0.4356 ( 4172 PWs) bands (ev): -17.7308 -17.7308 -17.6650 -17.6650 -12.3805 -12.3805 -12.2036 -12.2036 -4.8996 -4.8996 -4.6967 -4.6967 -4.2293 -4.2293 -3.6684 -3.6684 -1.6106 -1.6106 -1.2487 -1.2487 -1.0238 -1.0238 -0.9871 -0.9871 -0.6483 -0.6483 -0.0574 -0.0574 0.3010 0.3010 0.3364 0.3364 2.8744 2.8744 2.9749 2.9749 3.1852 3.1852 3.4369 3.4369 4.0018 4.0018 8.2908 8.2908 9.4941 9.4941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2324-0.2399 ( 4171 PWs) bands (ev): -17.7510 -17.7510 -17.6779 -17.6779 -12.4616 -12.4616 -12.2550 -12.2550 -4.9716 -4.9716 -4.7329 -4.7329 -4.2926 -4.2926 -3.7488 -3.7488 -1.4530 -1.4530 -0.8333 -0.8333 -0.7303 -0.7303 -0.6542 -0.6542 -0.4536 -0.4536 0.0110 0.0110 0.2205 0.2205 0.4599 0.4599 2.6885 2.6885 3.0097 3.0097 3.1791 3.1791 3.5566 3.5566 4.0830 4.0830 7.3551 7.3551 9.1892 9.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347-0.0661 ( 4169 PWs) bands (ev): -17.7321 -17.7321 -17.7069 -17.7069 -12.4996 -12.4996 -12.2928 -12.2928 -4.8666 -4.8666 -4.8536 -4.8536 -4.2420 -4.2420 -3.7365 -3.7365 -1.5784 -1.5784 -0.6491 -0.6491 -0.5391 -0.5391 -0.3990 -0.3990 -0.2755 -0.2755 -0.0905 -0.0905 0.1044 0.1044 0.3979 0.3979 2.5488 2.5488 3.0127 3.0127 3.1999 3.1999 3.7307 3.7307 4.0399 4.0399 7.6203 7.6203 8.2600 8.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347 0.1297 ( 4166 PWs) bands (ev): -17.7291 -17.7291 -17.6990 -17.6990 -12.4514 -12.4514 -12.2622 -12.2622 -4.9258 -4.9258 -4.9028 -4.9028 -4.3234 -4.3234 -3.7416 -3.7416 -1.4562 -1.4562 -0.8102 -0.8102 -0.4888 -0.4888 -0.4411 -0.4411 -0.2615 -0.2615 -0.1527 -0.1527 0.1710 0.1710 0.2750 0.2750 2.6958 2.6958 2.9276 2.9276 3.2061 3.2061 3.6017 3.6017 4.1618 4.1618 7.6040 7.6040 8.3939 8.3939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347 0.3254 ( 4150 PWs) bands (ev): -17.7150 -17.7150 -17.6832 -17.6832 -12.3451 -12.3451 -12.2048 -12.2048 -4.9734 -4.9734 -4.9162 -4.9162 -4.4187 -4.4187 -3.7177 -3.7177 -1.3927 -1.3927 -1.0932 -1.0932 -0.9593 -0.9593 -0.7296 -0.7296 -0.2626 -0.2626 -0.0751 -0.0751 0.1527 0.1527 0.4354 0.4354 2.8044 2.8044 2.9008 2.9008 3.1901 3.1901 3.4952 3.4952 4.2266 4.2266 7.6737 7.6737 8.4410 8.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347 0.5212 ( 4151 PWs) bands (ev): -17.6981 -17.6981 -17.6687 -17.6687 -12.2392 -12.2392 -12.1537 -12.1537 -5.0006 -5.0006 -4.8939 -4.8939 -4.4679 -4.4679 -3.6736 -3.6736 -1.6097 -1.6097 -1.3992 -1.3992 -1.1185 -1.1185 -1.0031 -1.0031 -0.4610 -0.4610 -0.0258 -0.0258 0.2899 0.2899 0.5344 0.5344 2.7306 2.7306 2.9593 2.9593 3.1740 3.1740 3.6372 3.6372 4.1780 4.1780 7.5695 7.5695 8.2186 8.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347-0.8492 ( 4136 PWs) bands (ev): -17.6883 -17.6883 -17.6640 -17.6640 -12.1999 -12.1999 -12.1402 -12.1402 -4.9823 -4.9823 -4.8483 -4.8483 -4.4156 -4.4156 -3.6382 -3.6382 -1.8171 -1.8171 -1.4607 -1.4607 -1.2296 -1.2296 -1.1915 -1.1915 -0.6049 -0.6049 0.0082 0.0082 0.3252 0.3252 0.5577 0.5577 2.7315 2.7315 2.9587 2.9587 3.1596 3.1596 3.7878 3.7878 4.0853 4.0853 7.6394 7.6394 8.1957 8.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347-0.6534 ( 4143 PWs) bands (ev): -17.6914 -17.6914 -17.6719 -17.6719 -12.2546 -12.2546 -12.1724 -12.1724 -4.9044 -4.9044 -4.7935 -4.7935 -4.3035 -4.3035 -3.6401 -3.6401 -1.7212 -1.7212 -1.4374 -1.4374 -1.2969 -1.2969 -1.2102 -1.2102 -0.6234 -0.6234 0.0013 0.0013 0.2835 0.2835 0.4955 0.4955 2.8327 2.8327 2.9491 2.9491 3.1495 3.1495 3.6841 3.6841 4.0409 4.0409 8.1343 8.1343 8.4919 8.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347-0.4577 ( 4171 PWs) bands (ev): -17.7056 -17.7056 -17.6877 -17.6877 -12.3658 -12.3658 -12.2306 -12.2306 -4.8281 -4.8281 -4.7666 -4.7666 -4.2191 -4.2191 -3.6748 -3.6748 -1.5860 -1.5860 -1.2797 -1.2797 -1.1296 -1.1296 -0.9670 -0.9670 -0.5509 -0.5509 -0.0627 -0.0627 0.3167 0.3167 0.3722 0.3722 2.8623 2.8623 2.9737 2.9737 3.1536 3.1536 3.4967 3.4967 4.0480 4.0480 8.6428 8.6428 8.8146 8.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4347-0.2619 ( 4175 PWs) bands (ev): -17.7224 -17.7224 -17.7022 -17.7022 -12.4654 -12.4654 -12.2800 -12.2800 -4.8197 -4.8197 -4.7938 -4.7938 -4.2015 -4.2015 -3.7115 -3.7115 -1.6307 -1.6307 -0.8889 -0.8889 -0.8060 -0.8060 -0.5658 -0.5658 -0.4212 -0.4212 -0.0878 -0.0878 0.1990 0.1990 0.3932 0.3932 2.6837 2.6837 3.0386 3.0386 3.1730 3.1730 3.5416 3.5416 4.0465 4.0465 8.1958 8.1958 8.5713 8.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744 0.0220 ( 4160 PWs) bands (ev): -17.7406 -17.7406 -17.6983 -17.6983 -12.5065 -12.5065 -12.2842 -12.2842 -4.9860 -4.9860 -4.7029 -4.7029 -4.2067 -4.2067 -3.8430 -3.8430 -1.6728 -1.6728 -0.6221 -0.6221 -0.5563 -0.5563 -0.2729 -0.2729 -0.2262 -0.2262 -0.0790 -0.0790 0.1010 0.1010 0.4461 0.4461 2.5343 2.5343 3.0154 3.0154 3.1992 3.1992 3.7256 3.7256 3.9807 3.9807 7.3492 7.3492 8.3815 8.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744 0.2178 ( 4154 PWs) bands (ev): -17.7321 -17.7321 -17.6946 -17.6946 -12.4723 -12.4723 -12.2511 -12.2511 -5.0166 -5.0166 -4.7392 -4.7392 -4.2141 -4.2141 -3.8047 -3.8047 -1.6434 -1.6434 -0.8044 -0.8044 -0.5743 -0.5743 -0.5083 -0.5083 -0.3080 -0.3080 -0.0655 -0.0655 0.2481 0.2481 0.3491 0.3491 2.6804 2.6804 2.9552 2.9552 3.1915 3.1915 3.6434 3.6434 4.0618 4.0618 7.5687 7.5687 8.3998 8.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744 0.4136 ( 4157 PWs) bands (ev): -17.7143 -17.7143 -17.6821 -17.6821 -12.3800 -12.3800 -12.1851 -12.1851 -5.0470 -5.0470 -4.7572 -4.7572 -4.2719 -4.2719 -3.7643 -3.7643 -1.5952 -1.5952 -1.1600 -1.1600 -0.9794 -0.9794 -0.7888 -0.7888 -0.2329 -0.2329 -0.1437 -0.1437 0.2225 0.2225 0.4496 0.4496 2.8323 2.8323 2.8997 2.8997 3.1705 3.1705 3.5890 3.5890 4.1127 4.1127 7.9643 7.9643 8.2365 8.2365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744 0.6094 ( 4145 PWs) bands (ev): -17.6975 -17.6975 -17.6680 -17.6680 -12.2809 -12.2809 -12.1227 -12.1227 -5.0713 -5.0713 -4.7513 -4.7513 -4.3586 -4.3586 -3.7352 -3.7352 -1.6795 -1.6795 -1.5083 -1.5083 -1.1509 -1.1509 -1.0003 -1.0003 -0.3381 -0.3381 -0.1235 -0.1235 0.2345 0.2345 0.5523 0.5523 2.7745 2.7745 2.9517 2.9517 3.1655 3.1655 3.7113 3.7113 4.0770 4.0770 7.7619 7.7619 8.1722 8.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744-0.7611 ( 4138 PWs) bands (ev): -17.6915 -17.6915 -17.6608 -17.6608 -12.2367 -12.2367 -12.1016 -12.1016 -5.0780 -5.0780 -4.7496 -4.7496 -4.3623 -4.3623 -3.7253 -3.7253 -1.8036 -1.8036 -1.5951 -1.5951 -1.1957 -1.1957 -1.1118 -1.1118 -0.4430 -0.4430 -0.0715 -0.0715 0.2504 0.2504 0.5999 0.5999 2.7358 2.7358 2.9592 2.9592 3.1620 3.1620 3.8380 3.8380 4.0612 4.0612 7.6021 7.6021 8.0956 8.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744-0.5653 ( 4142 PWs) bands (ev): -17.7000 -17.7000 -17.6646 -17.6646 -12.2752 -12.2752 -12.1371 -12.1371 -5.0493 -5.0493 -4.7383 -4.7383 -4.2792 -4.2792 -3.7512 -3.7512 -1.6658 -1.6658 -1.5508 -1.5508 -1.2170 -1.2170 -1.0765 -1.0765 -0.4205 -0.4205 -0.0119 -0.0119 0.1764 0.1764 0.5671 0.5671 2.7849 2.7849 2.9437 2.9437 3.1541 3.1541 3.7883 3.7883 4.0860 4.0860 7.7889 7.7889 8.1759 8.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744-0.3695 ( 4146 PWs) bands (ev): -17.7179 -17.7179 -17.6772 -17.6772 -12.3706 -12.3706 -12.2065 -12.2065 -5.0002 -5.0002 -4.7024 -4.7024 -4.2223 -4.2223 -3.8079 -3.8079 -1.5786 -1.5786 -1.2102 -1.2102 -1.0252 -1.0252 -0.9052 -0.9052 -0.3279 -0.3279 -0.0121 -0.0121 0.1747 0.1747 0.4338 0.4338 2.8373 2.8373 2.9183 2.9183 3.1576 3.1576 3.6392 3.6392 4.0836 4.0836 7.8954 7.8954 8.6203 8.6203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744-0.1737 ( 4156 PWs) bands (ev): -17.7347 -17.7347 -17.6911 -17.6911 -12.4654 -12.4654 -12.2665 -12.2665 -4.9738 -4.9738 -4.6819 -4.6819 -4.2125 -4.2125 -3.8490 -3.8490 -1.6425 -1.6425 -0.7803 -0.7803 -0.7343 -0.7343 -0.5167 -0.5167 -0.2172 -0.2172 -0.0825 -0.0825 0.1877 0.1877 0.3522 0.3522 2.6629 2.6629 3.0055 3.0055 3.1788 3.1788 3.6260 3.6260 4.0223 4.0223 7.5689 7.5689 8.8746 8.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721-0.0000 ( 4166 PWs) bands (ev): -17.7677 -17.7677 -17.6766 -17.6766 -12.4921 -12.4921 -12.2596 -12.2596 -5.1200 -5.1200 -4.6587 -4.6587 -4.3679 -4.3679 -3.9347 -3.9347 -1.5693 -1.5693 -0.5944 -0.5944 -0.3751 -0.3751 -0.2517 -0.2517 -0.1386 -0.1386 0.0806 0.0806 0.1454 0.1454 0.5271 0.5271 2.5180 2.5180 2.9723 2.9723 3.1978 3.1978 3.7244 3.7244 4.0808 4.0808 6.5099 6.5099 8.6012 8.6012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721 0.1958 ( 4162 PWs) bands (ev): -17.7595 -17.7595 -17.6715 -17.6715 -12.4611 -12.4611 -12.2333 -12.2333 -5.1133 -5.1133 -4.6703 -4.6703 -4.3224 -4.3224 -3.9107 -3.9107 -1.5551 -1.5551 -0.7604 -0.7604 -0.5916 -0.5916 -0.4164 -0.4164 -0.2307 -0.2307 0.0470 0.0470 0.2564 0.2564 0.4077 0.4077 2.6530 2.6530 2.9407 2.9407 3.1893 3.1893 3.6609 3.6609 4.1087 4.1087 6.8019 6.8019 8.7881 8.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721 0.3916 ( 4163 PWs) bands (ev): -17.7397 -17.7397 -17.6591 -17.6591 -12.3837 -12.3837 -12.1690 -12.1690 -5.0961 -5.0961 -4.6813 -4.6813 -4.2398 -4.2398 -3.8574 -3.8574 -1.5317 -1.5317 -1.2311 -1.2311 -1.0458 -1.0458 -0.6822 -0.6822 -0.2621 -0.2621 -0.0610 -0.0610 0.1418 0.1418 0.4308 0.4308 2.8251 2.8251 2.8904 2.8904 3.1874 3.1874 3.6636 3.6636 4.0709 4.0709 7.4909 7.4909 8.6676 8.6676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721 0.5873 ( 4152 PWs) bands (ev): -17.7197 -17.7197 -17.6467 -17.6467 -12.3019 -12.3019 -12.1039 -12.1039 -5.0774 -5.0774 -4.6685 -4.6685 -4.2064 -4.2064 -3.8136 -3.8136 -1.7520 -1.7520 -1.5101 -1.5101 -1.2841 -1.2841 -0.8851 -0.8851 -0.3209 -0.3209 -0.1394 -0.1394 0.0042 0.0042 0.4459 0.4459 2.8128 2.8128 2.9460 2.9460 3.2052 3.2052 3.7721 3.7721 3.9672 3.9672 8.1111 8.1111 8.4374 8.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721-0.7831 ( 4142 PWs) bands (ev): -17.7114 -17.7114 -17.6415 -17.6415 -12.2666 -12.2666 -12.0767 -12.0767 -5.0692 -5.0692 -4.6523 -4.6523 -4.2166 -4.2166 -3.7989 -3.7989 -1.9166 -1.9166 -1.5595 -1.5595 -1.3269 -1.3269 -0.9611 -0.9611 -0.3761 -0.3761 -0.1499 -0.1499 -0.0347 -0.0347 0.4394 0.4394 2.7950 2.7950 2.9610 2.9610 3.2175 3.2175 3.7900 3.7900 3.9634 3.9634 8.1586 8.1586 8.5669 8.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721-0.5873 ( 4152 PWs) bands (ev): -17.7197 -17.7197 -17.6467 -17.6467 -12.3019 -12.3019 -12.1039 -12.1039 -5.0774 -5.0774 -4.6685 -4.6685 -4.2064 -4.2064 -3.8136 -3.8136 -1.7520 -1.7520 -1.5101 -1.5101 -1.2841 -1.2841 -0.8851 -0.8851 -0.3209 -0.3209 -0.1394 -0.1394 0.0042 0.0042 0.4459 0.4459 2.8129 2.8129 2.9460 2.9460 3.2052 3.2052 3.7721 3.7721 3.9672 3.9672 8.1111 8.1111 8.4374 8.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721-0.3916 ( 4163 PWs) bands (ev): -17.7397 -17.7397 -17.6591 -17.6591 -12.3837 -12.3837 -12.1690 -12.1690 -5.0961 -5.0961 -4.6813 -4.6813 -4.2398 -4.2398 -3.8574 -3.8574 -1.5317 -1.5317 -1.2311 -1.2311 -1.0458 -1.0458 -0.6822 -0.6822 -0.2621 -0.2621 -0.0610 -0.0610 0.1418 0.1418 0.4308 0.4308 2.8251 2.8251 2.8904 2.8904 3.1874 3.1874 3.6636 3.6636 4.0709 4.0709 7.4909 7.4909 8.6676 8.6676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1721-0.1958 ( 4162 PWs) bands (ev): -17.7595 -17.7595 -17.6715 -17.6715 -12.4611 -12.4611 -12.2333 -12.2333 -5.1133 -5.1133 -4.6703 -4.6703 -4.3224 -4.3224 -3.9107 -3.9107 -1.5551 -1.5551 -0.7604 -0.7604 -0.5916 -0.5916 -0.4164 -0.4164 -0.2307 -0.2307 0.0470 0.0470 0.2564 0.2564 0.4077 0.4077 2.6530 2.6530 2.9407 2.9407 3.1893 3.1893 3.6609 3.6609 4.1087 4.1087 6.8019 6.8019 8.7881 8.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.0441 ( 4169 PWs) bands (ev): -17.7421 -17.7421 -17.7005 -17.7005 -12.4876 -12.4876 -12.2805 -12.2805 -4.9906 -4.9906 -4.8246 -4.8246 -4.2543 -4.2543 -3.8420 -3.8420 -1.4761 -1.4761 -0.6144 -0.6144 -0.5114 -0.5114 -0.3514 -0.3514 -0.3027 -0.3027 0.0753 0.0753 0.1116 0.1116 0.4425 0.4425 2.5436 2.5436 2.9615 2.9615 3.1939 3.1939 3.7433 3.7433 4.1464 4.1464 7.1362 7.1362 7.9921 7.9921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604 0.1517 ( 4159 PWs) bands (ev): -17.7379 -17.7379 -17.6923 -17.6923 -12.4409 -12.4409 -12.2624 -12.2624 -4.9904 -4.9904 -4.8213 -4.8213 -4.2990 -4.2990 -3.8559 -3.8559 -1.3975 -1.3975 -0.7716 -0.7716 -0.6358 -0.6358 -0.5114 -0.5114 -0.1645 -0.1645 -0.0278 -0.0278 0.1712 0.1712 0.2862 0.2862 2.6793 2.6793 2.9404 2.9404 3.1921 3.1921 3.6081 3.6081 4.1621 4.1621 7.3444 7.3444 8.3751 8.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604 0.3475 ( 4145 PWs) bands (ev): -17.7218 -17.7218 -17.6770 -17.6770 -12.3415 -12.3415 -12.2122 -12.2122 -4.9734 -4.9734 -4.8237 -4.8237 -4.3105 -4.3105 -3.8443 -3.8443 -1.3049 -1.3049 -1.1567 -1.1567 -1.0509 -1.0509 -0.7898 -0.7898 -0.2834 -0.2834 -0.1271 -0.1271 0.1697 0.1697 0.3865 0.3865 2.8319 2.8319 2.9055 2.9055 3.1848 3.1848 3.5523 3.5523 4.1362 4.1362 7.7787 7.7787 8.7374 8.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604 0.5433 ( 4147 PWs) bands (ev): -17.7034 -17.7034 -17.6634 -17.6634 -12.2467 -12.2467 -12.1562 -12.1562 -4.9637 -4.9637 -4.8379 -4.8379 -4.2677 -4.2677 -3.8190 -3.8190 -1.6969 -1.6969 -1.3013 -1.3013 -1.2331 -1.2331 -0.9887 -0.9887 -0.4950 -0.4950 -0.2318 -0.2318 0.2874 0.2874 0.4576 0.4576 2.7782 2.7782 2.9543 2.9543 3.1808 3.1808 3.7071 3.7071 4.0683 4.0683 7.9981 7.9981 8.4302 8.4302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.8272 ( 4137 PWs) bands (ev): -17.6935 -17.6935 -17.6595 -17.6595 -12.2157 -12.2157 -12.1281 -12.1281 -4.9521 -4.9521 -4.8252 -4.8252 -4.2218 -4.2218 -3.8082 -3.8082 -1.9194 -1.9194 -1.3980 -1.3980 -1.2212 -1.2212 -1.0906 -1.0906 -0.6205 -0.6205 -0.2453 -0.2453 0.3475 0.3475 0.4507 0.4507 2.7612 2.7612 2.9594 2.9594 3.1809 3.1809 3.7948 3.7948 3.9998 3.9998 8.1029 8.1029 8.3364 8.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.6314 ( 4146 PWs) bands (ev): -17.6979 -17.6979 -17.6676 -17.6676 -12.2660 -12.2660 -12.1494 -12.1494 -4.9290 -4.9290 -4.7900 -4.7900 -4.2119 -4.2119 -3.8118 -3.8118 -1.7672 -1.7672 -1.3358 -1.3358 -1.2477 -1.2477 -1.0363 -1.0363 -0.5798 -0.5798 -0.2038 -0.2038 0.3045 0.3045 0.4120 0.4120 2.8251 2.8251 2.9578 2.9578 3.1776 3.1776 3.6533 3.6533 3.9929 3.9929 8.3525 8.3525 8.5693 8.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.4356 ( 4161 PWs) bands (ev): -17.7140 -17.7140 -17.6831 -17.6831 -12.3669 -12.3669 -12.2036 -12.2036 -4.9303 -4.9303 -4.7838 -4.7838 -4.2102 -4.2102 -3.8136 -3.8136 -1.4628 -1.4628 -1.1884 -1.1884 -1.0958 -1.0958 -0.8423 -0.8423 -0.4437 -0.4437 -0.1166 -0.1166 0.2769 0.2769 0.3520 0.3520 2.8591 2.8591 2.9414 2.9414 3.1750 3.1750 3.5101 3.5101 4.0452 4.0452 8.3703 8.3703 8.5400 8.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0604-0.2399 ( 4165 PWs) bands (ev): -17.7323 -17.7323 -17.6967 -17.6967 -12.4576 -12.4576 -12.2570 -12.2570 -4.9623 -4.9623 -4.8092 -4.8092 -4.2189 -4.2189 -3.8212 -3.8212 -1.4840 -1.4840 -0.8269 -0.8269 -0.6540 -0.6540 -0.5924 -0.5924 -0.3526 -0.3526 -0.0147 -0.0147 0.2423 0.2423 0.3679 0.3679 2.6894 2.6894 2.9632 2.9632 3.1842 3.1842 3.6029 3.6029 4.1094 4.1094 7.6090 7.6090 8.2483 8.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626-0.0661 ( 4169 PWs) bands (ev): -17.7321 -17.7321 -17.7069 -17.7069 -12.4996 -12.4996 -12.2928 -12.2928 -4.8666 -4.8666 -4.8536 -4.8536 -4.2420 -4.2420 -3.7365 -3.7365 -1.5784 -1.5784 -0.6491 -0.6491 -0.5391 -0.5391 -0.3990 -0.3990 -0.2755 -0.2755 -0.0905 -0.0905 0.1044 0.1044 0.3979 0.3979 2.5488 2.5488 3.0127 3.0127 3.1999 3.1999 3.7307 3.7307 4.0399 4.0399 7.6203 7.6203 8.2600 8.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626 0.1297 ( 4166 PWs) bands (ev): -17.7291 -17.7291 -17.6990 -17.6990 -12.4514 -12.4514 -12.2622 -12.2622 -4.9258 -4.9258 -4.9028 -4.9028 -4.3233 -4.3233 -3.7416 -3.7416 -1.4562 -1.4562 -0.8102 -0.8102 -0.4888 -0.4888 -0.4411 -0.4411 -0.2615 -0.2615 -0.1527 -0.1527 0.1710 0.1710 0.2750 0.2750 2.6958 2.6958 2.9276 2.9276 3.2061 3.2061 3.6017 3.6017 4.1618 4.1618 7.6040 7.6040 8.3939 8.3939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626 0.3254 ( 4150 PWs) bands (ev): -17.7150 -17.7150 -17.6832 -17.6832 -12.3451 -12.3451 -12.2048 -12.2048 -4.9734 -4.9734 -4.9162 -4.9162 -4.4187 -4.4187 -3.7177 -3.7177 -1.3927 -1.3927 -1.0932 -1.0932 -0.9593 -0.9593 -0.7296 -0.7296 -0.2626 -0.2626 -0.0751 -0.0751 0.1527 0.1527 0.4354 0.4354 2.8044 2.8044 2.9008 2.9008 3.1901 3.1901 3.4952 3.4952 4.2266 4.2266 7.6737 7.6737 8.4410 8.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626 0.5212 ( 4151 PWs) bands (ev): -17.6981 -17.6981 -17.6687 -17.6687 -12.2392 -12.2392 -12.1537 -12.1537 -5.0006 -5.0006 -4.8939 -4.8939 -4.4679 -4.4679 -3.6736 -3.6736 -1.6097 -1.6097 -1.3992 -1.3992 -1.1185 -1.1185 -1.0031 -1.0031 -0.4610 -0.4610 -0.0258 -0.0258 0.2899 0.2899 0.5344 0.5344 2.7306 2.7306 2.9593 2.9593 3.1740 3.1740 3.6371 3.6371 4.1780 4.1780 7.5695 7.5695 8.2186 8.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626-0.8492 ( 4136 PWs) bands (ev): -17.6883 -17.6883 -17.6640 -17.6640 -12.1999 -12.1999 -12.1402 -12.1402 -4.9823 -4.9823 -4.8483 -4.8483 -4.4156 -4.4156 -3.6382 -3.6382 -1.8171 -1.8171 -1.4607 -1.4607 -1.2296 -1.2296 -1.1915 -1.1915 -0.6049 -0.6049 0.0082 0.0082 0.3252 0.3252 0.5577 0.5577 2.7315 2.7315 2.9587 2.9587 3.1596 3.1596 3.7878 3.7878 4.0853 4.0853 7.6394 7.6394 8.1957 8.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626-0.6534 ( 4143 PWs) bands (ev): -17.6914 -17.6914 -17.6719 -17.6719 -12.2546 -12.2546 -12.1724 -12.1724 -4.9044 -4.9044 -4.7935 -4.7935 -4.3035 -4.3035 -3.6401 -3.6401 -1.7212 -1.7212 -1.4374 -1.4374 -1.2969 -1.2969 -1.2102 -1.2102 -0.6234 -0.6234 0.0013 0.0013 0.2835 0.2835 0.4955 0.4955 2.8327 2.8327 2.9491 2.9491 3.1495 3.1495 3.6841 3.6841 4.0409 4.0409 8.1343 8.1343 8.4919 8.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626-0.4577 ( 4171 PWs) bands (ev): -17.7056 -17.7056 -17.6877 -17.6877 -12.3658 -12.3658 -12.2306 -12.2306 -4.8281 -4.8281 -4.7666 -4.7666 -4.2191 -4.2191 -3.6748 -3.6748 -1.5860 -1.5860 -1.2797 -1.2797 -1.1296 -1.1296 -0.9670 -0.9670 -0.5509 -0.5509 -0.0627 -0.0627 0.3167 0.3167 0.3722 0.3722 2.8624 2.8624 2.9737 2.9737 3.1536 3.1536 3.4967 3.4967 4.0480 4.0480 8.6428 8.6428 8.8146 8.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2626-0.2619 ( 4175 PWs) bands (ev): -17.7224 -17.7224 -17.7022 -17.7022 -12.4654 -12.4654 -12.2800 -12.2800 -4.8197 -4.8197 -4.7938 -4.7938 -4.2015 -4.2015 -3.7115 -3.7115 -1.6307 -1.6307 -0.8889 -0.8889 -0.8060 -0.8060 -0.5658 -0.5658 -0.4212 -0.4212 -0.0878 -0.0878 0.1990 0.1990 0.3932 0.3932 2.6837 2.6837 3.0386 3.0386 3.1730 3.1730 3.5416 3.5416 4.0465 4.0465 8.1958 8.1958 8.5713 8.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649-0.0882 ( 4152 PWs) bands (ev): -17.7169 -17.7169 -17.7160 -17.7160 -12.5260 -12.5260 -12.3038 -12.3038 -4.8639 -4.8639 -4.6850 -4.6850 -4.1857 -4.1857 -3.6088 -3.6088 -1.8939 -1.8939 -0.7421 -0.7421 -0.6091 -0.6091 -0.3165 -0.3165 -0.2819 -0.2819 -0.1793 -0.1793 0.0790 0.0790 0.3874 0.3874 2.5408 2.5408 3.0737 3.0737 3.2123 3.2123 3.6718 3.6718 3.8743 3.8743 8.4209 8.4209 8.6980 8.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649 0.1076 ( 4147 PWs) bands (ev): -17.7128 -17.7128 -17.7096 -17.7096 -12.4815 -12.4815 -12.2669 -12.2669 -4.9445 -4.9445 -4.7437 -4.7437 -4.2691 -4.2691 -3.6188 -3.6188 -1.7669 -1.7669 -0.7577 -0.7577 -0.6789 -0.6789 -0.4403 -0.4403 -0.2782 -0.2782 -0.1499 -0.1499 0.2102 0.2102 0.2220 0.2220 2.6872 2.6872 2.9884 2.9884 3.2046 3.2046 3.6388 3.6388 3.9858 3.9858 8.2855 8.2855 8.9179 8.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649 0.3034 ( 4151 PWs) bands (ev): -17.7005 -17.7005 -17.6936 -17.6936 -12.3748 -12.3748 -12.1962 -12.1962 -5.0435 -5.0435 -4.7988 -4.7988 -4.4133 -4.4133 -3.6040 -3.6040 -1.6745 -1.6745 -1.0594 -1.0594 -0.9013 -0.9013 -0.8446 -0.8446 -0.2000 -0.2000 -0.0275 -0.0275 0.1507 0.1507 0.4708 0.4708 2.8266 2.8266 2.8880 2.8880 3.1689 3.1689 3.5626 3.5626 4.1958 4.1958 7.7857 7.7857 8.3390 8.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649 0.4992 ( 4154 PWs) bands (ev): -17.6863 -17.6863 -17.6784 -17.6784 -12.2647 -12.2647 -12.1315 -12.1315 -5.1140 -5.1140 -4.8214 -4.8214 -4.5514 -4.5514 -3.5730 -3.5730 -1.7331 -1.7331 -1.4339 -1.4339 -1.1224 -1.1224 -0.9774 -0.9774 -0.3377 -0.3377 0.1854 0.1854 0.2240 0.2240 0.6652 0.6652 2.7053 2.7053 2.9516 2.9516 3.1388 3.1388 3.6789 3.6789 4.2620 4.2620 7.2506 7.2506 7.8258 7.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649-0.8713 ( 4142 PWs) bands (ev): -17.6785 -17.6785 -17.6728 -17.6728 -12.2199 -12.2199 -12.1125 -12.1125 -5.1198 -5.1198 -4.7973 -4.7973 -4.5724 -4.5724 -3.5437 -3.5437 -1.7866 -1.7866 -1.5890 -1.5890 -1.2631 -1.2631 -1.0713 -1.0713 -0.4466 -0.4466 0.2420 0.2420 0.2925 0.2925 0.7229 0.7229 2.6780 2.6780 2.9570 2.9570 3.1198 3.1198 3.8240 3.8240 4.2229 4.2229 7.1164 7.1164 7.7091 7.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649-0.6755 ( 4141 PWs) bands (ev): -17.6817 -17.6817 -17.6802 -17.6802 -12.2699 -12.2699 -12.1527 -12.1527 -5.0446 -5.0446 -4.7372 -4.7372 -4.4470 -4.4470 -3.5334 -3.5334 -1.7202 -1.7202 -1.5181 -1.5181 -1.2915 -1.2915 -1.1635 -1.1635 -0.4452 -0.4452 0.1142 0.1142 0.3019 0.3019 0.6245 0.6245 2.7926 2.7926 2.9393 2.9393 3.1110 3.1110 3.7832 3.7832 4.1454 4.1454 7.5349 7.5349 8.0642 8.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649-0.4797 ( 4150 PWs) bands (ev): -17.6962 -17.6962 -17.6941 -17.6941 -12.3814 -12.3814 -12.2256 -12.2256 -4.9279 -4.9279 -4.6772 -4.6772 -4.2811 -4.2811 -3.5483 -3.5483 -1.7843 -1.7843 -1.2098 -1.2098 -1.1813 -1.1813 -0.9625 -0.9625 -0.3778 -0.3778 -0.0782 -0.0782 0.3385 0.3385 0.4173 0.4173 2.8436 2.8436 2.9677 2.9677 3.1300 3.1300 3.6054 3.6054 4.0547 4.0547 8.3893 8.3893 8.6742 8.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649-0.2839 ( 4175 PWs) bands (ev): -17.7114 -17.7114 -17.7083 -17.7083 -12.4858 -12.4858 -12.2872 -12.2872 -4.8518 -4.8518 -4.6560 -4.6560 -4.1855 -4.1855 -3.5797 -3.5797 -1.9047 -1.9047 -0.9931 -0.9931 -0.8071 -0.8071 -0.5085 -0.5085 -0.2819 -0.2819 -0.2145 -0.2145 0.1935 0.1935 0.3827 0.3827 2.6670 2.6670 3.0701 3.0701 3.1768 3.1768 3.5529 3.5529 3.9512 3.9512 8.7424 8.7424 9.1137 9.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442 0.0000 ( 4152 PWs) bands (ev): -17.7298 -17.7298 -17.7031 -17.7031 -12.5298 -12.5298 -12.2990 -12.2990 -4.9057 -4.9057 -4.6226 -4.6226 -4.1654 -4.1654 -3.6813 -3.6813 -1.9223 -1.9223 -0.7215 -0.7215 -0.5997 -0.5997 -0.3797 -0.3797 -0.2427 -0.2427 -0.1087 -0.1087 0.0771 0.0771 0.4438 0.4438 2.5298 2.5298 3.0747 3.0747 3.2119 3.2119 3.6652 3.6652 3.8358 3.8358 8.0298 8.0298 8.9586 8.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442 0.1958 ( 4140 PWs) bands (ev): -17.7230 -17.7230 -17.6980 -17.6980 -12.4896 -12.4896 -12.2700 -12.2700 -4.9434 -4.9434 -4.6459 -4.6459 -4.2002 -4.2002 -3.6623 -3.6623 -1.8693 -1.8693 -0.8402 -0.8402 -0.7636 -0.7636 -0.4928 -0.4928 -0.2646 -0.2646 -0.1343 -0.1343 0.2035 0.2035 0.3551 0.3551 2.6641 2.6641 3.0279 3.0279 3.1879 3.1879 3.6547 3.6547 3.9033 3.9033 8.1477 8.1477 9.0621 9.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442 0.3916 ( 4151 PWs) bands (ev): -17.7067 -17.7067 -17.6856 -17.6856 -12.3891 -12.3891 -12.1986 -12.1986 -5.0329 -5.0329 -4.6991 -4.6991 -4.3108 -4.3108 -3.6243 -3.6243 -1.7713 -1.7713 -1.1321 -1.1321 -1.0115 -1.0115 -0.9159 -0.9159 -0.2397 -0.2397 -0.0650 -0.0650 0.2585 0.2585 0.4591 0.4591 2.8376 2.8376 2.9082 2.9082 3.1454 3.1454 3.6655 3.6655 4.0905 4.0905 8.0112 8.0112 8.3227 8.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442 0.5873 ( 4143 PWs) bands (ev): -17.6903 -17.6903 -17.6730 -17.6730 -12.2832 -12.2832 -12.1249 -12.1249 -5.1205 -5.1205 -4.7457 -4.7457 -4.4680 -4.4680 -3.5944 -3.5944 -1.7701 -1.7701 -1.4920 -1.4920 -1.1718 -1.1718 -1.0433 -1.0433 -0.3318 -0.3318 0.1255 0.1255 0.2337 0.2337 0.6632 0.6632 2.7467 2.7467 2.9415 2.9415 3.1242 3.1242 3.7859 3.7859 4.1894 4.1894 7.3733 7.3733 7.8643 7.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442-0.7831 ( 4152 PWs) bands (ev): -17.6835 -17.6835 -17.6677 -17.6677 -12.2375 -12.2375 -12.0938 -12.0938 -5.1559 -5.1559 -4.7598 -4.7598 -4.5519 -4.5519 -3.5837 -3.5837 -1.8081 -1.8081 -1.6254 -1.6254 -1.2275 -1.2275 -1.0335 -1.0335 -0.3852 -0.3852 0.2100 0.2100 0.2564 0.2564 0.7384 0.7384 2.6810 2.6810 2.9574 2.9574 3.1216 3.1216 3.8575 3.8575 4.2026 4.2026 7.1263 7.1263 7.6646 7.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442-0.5873 ( 4143 PWs) bands (ev): -17.6903 -17.6903 -17.6730 -17.6730 -12.2832 -12.2832 -12.1249 -12.1249 -5.1205 -5.1205 -4.7457 -4.7457 -4.4680 -4.4680 -3.5944 -3.5944 -1.7701 -1.7701 -1.4920 -1.4920 -1.1718 -1.1718 -1.0433 -1.0433 -0.3318 -0.3318 0.1255 0.1255 0.2337 0.2337 0.6632 0.6632 2.7467 2.7467 2.9415 2.9415 3.1242 3.1242 3.7859 3.7859 4.1894 4.1894 7.3733 7.3733 7.8643 7.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442-0.3916 ( 4151 PWs) bands (ev): -17.7067 -17.7067 -17.6856 -17.6856 -12.3891 -12.3891 -12.1986 -12.1986 -5.0329 -5.0329 -4.6991 -4.6991 -4.3108 -4.3108 -3.6243 -3.6243 -1.7713 -1.7713 -1.1321 -1.1321 -1.0115 -1.0115 -0.9159 -0.9159 -0.2397 -0.2397 -0.0650 -0.0650 0.2585 0.2585 0.4591 0.4591 2.8376 2.8376 2.9082 2.9082 3.1454 3.1454 3.6655 3.6655 4.0905 4.0905 8.0112 8.0112 8.3227 8.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442-0.1958 ( 4140 PWs) bands (ev): -17.7230 -17.7230 -17.6980 -17.6980 -12.4896 -12.4896 -12.2700 -12.2700 -4.9434 -4.9434 -4.6459 -4.6459 -4.2002 -4.2002 -3.6623 -3.6623 -1.8693 -1.8693 -0.8402 -0.8402 -0.7636 -0.7636 -0.4928 -0.4928 -0.2646 -0.2646 -0.1343 -0.1343 0.2035 0.2035 0.3551 0.3551 2.6641 2.6641 3.0279 3.0279 3.1879 3.1879 3.6547 3.6547 3.9033 3.9033 8.1477 8.1477 9.0621 9.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419-0.0220 ( 4160 PWs) bands (ev): -17.7406 -17.7406 -17.6983 -17.6983 -12.5065 -12.5065 -12.2842 -12.2842 -4.9860 -4.9860 -4.7029 -4.7029 -4.2067 -4.2067 -3.8430 -3.8430 -1.6728 -1.6728 -0.6221 -0.6221 -0.5563 -0.5563 -0.2729 -0.2729 -0.2262 -0.2262 -0.0790 -0.0790 0.1010 0.1010 0.4461 0.4461 2.5343 2.5343 3.0154 3.0154 3.1992 3.1992 3.7256 3.7256 3.9807 3.9807 7.3492 7.3492 8.3815 8.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419 0.1737 ( 4156 PWs) bands (ev): -17.7347 -17.7347 -17.6911 -17.6911 -12.4654 -12.4654 -12.2665 -12.2665 -4.9738 -4.9738 -4.6819 -4.6819 -4.2125 -4.2125 -3.8490 -3.8490 -1.6425 -1.6425 -0.7803 -0.7803 -0.7343 -0.7343 -0.5167 -0.5167 -0.2172 -0.2172 -0.0825 -0.0825 0.1877 0.1877 0.3522 0.3522 2.6629 2.6629 3.0055 3.0055 3.1788 3.1788 3.6261 3.6261 4.0223 4.0223 7.5689 7.5689 8.8746 8.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419 0.3695 ( 4146 PWs) bands (ev): -17.7179 -17.7179 -17.6772 -17.6772 -12.3706 -12.3706 -12.2065 -12.2065 -5.0002 -5.0002 -4.7024 -4.7024 -4.2223 -4.2223 -3.8079 -3.8079 -1.5786 -1.5786 -1.2102 -1.2102 -1.0252 -1.0252 -0.9052 -0.9052 -0.3279 -0.3279 -0.0121 -0.0121 0.1747 0.1747 0.4338 0.4338 2.8373 2.8373 2.9183 2.9183 3.1576 3.1576 3.6392 3.6392 4.0836 4.0836 7.8954 7.8954 8.6203 8.6203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419 0.5653 ( 4142 PWs) bands (ev): -17.7000 -17.7000 -17.6646 -17.6646 -12.2752 -12.2752 -12.1371 -12.1371 -5.0493 -5.0493 -4.7383 -4.7383 -4.2792 -4.2792 -3.7512 -3.7512 -1.6658 -1.6658 -1.5508 -1.5508 -1.2170 -1.2170 -1.0765 -1.0765 -0.4205 -0.4205 -0.0119 -0.0119 0.1764 0.1764 0.5671 0.5671 2.7849 2.7849 2.9437 2.9437 3.1541 3.1541 3.7883 3.7883 4.0860 4.0860 7.7889 7.7889 8.1759 8.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419-0.8051 ( 4138 PWs) bands (ev): -17.6915 -17.6915 -17.6608 -17.6608 -12.2367 -12.2367 -12.1016 -12.1016 -5.0780 -5.0780 -4.7496 -4.7496 -4.3623 -4.3623 -3.7253 -3.7253 -1.8036 -1.8036 -1.5951 -1.5951 -1.1957 -1.1957 -1.1118 -1.1118 -0.4430 -0.4430 -0.0715 -0.0715 0.2504 0.2504 0.5999 0.5999 2.7358 2.7358 2.9592 2.9592 3.1620 3.1620 3.8380 3.8380 4.0612 4.0612 7.6021 7.6021 8.0956 8.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419-0.6094 ( 4145 PWs) bands (ev): -17.6975 -17.6975 -17.6680 -17.6680 -12.2809 -12.2809 -12.1227 -12.1227 -5.0713 -5.0713 -4.7513 -4.7513 -4.3586 -4.3586 -3.7352 -3.7352 -1.6795 -1.6795 -1.5083 -1.5083 -1.1509 -1.1509 -1.0003 -1.0003 -0.3381 -0.3381 -0.1235 -0.1235 0.2345 0.2345 0.5523 0.5523 2.7745 2.7745 2.9517 2.9517 3.1655 3.1655 3.7113 3.7113 4.0770 4.0770 7.7619 7.7619 8.1722 8.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419-0.4136 ( 4157 PWs) bands (ev): -17.7143 -17.7143 -17.6821 -17.6821 -12.3800 -12.3800 -12.1851 -12.1851 -5.0470 -5.0470 -4.7572 -4.7572 -4.2719 -4.2719 -3.7643 -3.7643 -1.5952 -1.5952 -1.1600 -1.1600 -0.9794 -0.9794 -0.7888 -0.7888 -0.2329 -0.2329 -0.1437 -0.1437 0.2225 0.2225 0.4496 0.4496 2.8324 2.8324 2.8997 2.8997 3.1705 3.1705 3.5890 3.5890 4.1127 4.1127 7.9643 7.9643 8.2365 8.2365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1419-0.2178 ( 4154 PWs) bands (ev): -17.7321 -17.7321 -17.6946 -17.6946 -12.4723 -12.4723 -12.2511 -12.2511 -5.0166 -5.0166 -4.7392 -4.7392 -4.2141 -4.2141 -3.8047 -3.8047 -1.6434 -1.6434 -0.8044 -0.8044 -0.5743 -0.5743 -0.5083 -0.5083 -0.3080 -0.3080 -0.0655 -0.0655 0.2481 0.2481 0.3491 0.3491 2.6804 2.6804 2.9552 2.9552 3.1915 3.1915 3.6433 3.6433 4.0618 4.0618 7.5687 7.5687 8.3998 8.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.3599 ev ! total energy = -200.09294765 Ry Harris-Foulkes estimate = -200.09294766 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.58116146 Ry hartree contribution = 55.73409945 Ry xc contribution = -69.97538669 Ry ewald contribution = -116.27049780 Ry smearing contrib. (-TS) = -0.00000115 Ry convergence has been achieved in 12 iterations Writing output data file FeH4xClOx2.save init_run : 3.08s CPU 3.34s WALL ( 1 calls) electrons : 104.46s CPU 109.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.69s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 87.72s CPU 92.69s WALL ( 12 calls) sum_band : 15.50s CPU 15.70s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.15s CPU 1.19s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.34s WALL ( 2525 calls) cegterg : 82.78s CPU 84.14s WALL ( 1212 calls) Called by sum_band: sum_band:bec : 3.94s CPU 4.02s WALL ( 1212 calls) addusdens : 0.92s CPU 0.93s WALL ( 12 calls) Called by *egterg: h_psi : 50.41s CPU 51.49s WALL ( 4919 calls) s_psi : 3.75s CPU 3.58s WALL ( 4919 calls) g_psi : 0.13s CPU 0.14s WALL ( 3606 calls) cdiaghg : 22.37s CPU 22.72s WALL ( 4818 calls) cegterg:over : 2.68s CPU 2.63s WALL ( 3606 calls) cegterg:upda : 2.31s CPU 2.29s WALL ( 3606 calls) cegterg:last : 0.72s CPU 0.77s WALL ( 1212 calls) cdiaghg:chol : 1.28s CPU 1.34s WALL ( 4818 calls) cdiaghg:inve : 0.74s CPU 0.78s WALL ( 4818 calls) cdiaghg:para : 1.32s CPU 1.25s WALL ( 9636 calls) Called by h_psi: h_psi:vloc : 41.94s CPU 42.55s WALL ( 4919 calls) h_psi:vnl : 8.32s CPU 8.77s WALL ( 4919 calls) add_vuspsi : 4.00s CPU 4.18s WALL ( 4919 calls) General routines calbec : 5.73s CPU 5.92s WALL ( 6131 calls) fft : 0.16s CPU 0.15s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 45.40s CPU 46.31s WALL ( 711308 calls) interpolate : 0.07s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 20.38s CPU 20.56s WALL ( 711795 calls) PWSCF : 1m53.54s CPU 2m 7.52s WALL This run was terminated on: 16:48:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=