Program PWSCF v.6.5 starts on 23May2020 at 1:30:51 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes K-points division: npool = 9 R & G space division: proc/nbgrp/npool/nimage = 4 wavefunctions fft division: Y-proc x Z-proc = 2 2 wavefunctions fft division: task group distribution #TG x Z-proc = 2 2 Reading input from pwscf.in 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 F.rel-pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3P 3D renormalized file Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3P 3D renormalized Fixed quantization axis for GGA: 0.000000 0.000000 1.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 698 350 103 18840 6690 1057 Max 702 352 108 18868 6699 1064 Sum 2801 1405 421 75417 26777 4243 bravais-lattice index = 6 lattice parameter (alat) = 9.3900 a.u. unit-cell volume = 558.9402 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.2E-09 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) Noncollinear calculation with spin-orbit celldm(1)= 9.389958 celldm(2)= 0.000000 celldm(3)= 0.675110 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.675110 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.481240 ) PseudoPot. # 1 for F read from file: ../pseudo/F.rel-pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: aadd520ad1d9d363ccca3cf2760e2cc2 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1105 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 Mn read from file: ../pseudo/Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF MD5 check sum: dfba1c7561257014502ac20495784078 Pseudo is Projector augmented-wave + core cor, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mn read from file: ../pseudo/Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF MD5 check sum: dfba1c7561257014502ac20495784078 Pseudo is Projector augmented-wave + core cor, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1187 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 F 7.00 18.99840 F ( 1.00) Mn 15.00 54.93800 Mn( 1.00) Mn2 15.00 54.93800 Mn( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity Time Reversal 0 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 = 2 180 deg rotation - cart. axis [0,0,1] Time Reversal 0 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 ) isym = 3 180 deg rotation - cart. axis [1,1,0] Time Reversal 1 cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] Time Reversal 1 cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion Time Reversal 0 cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] Time Reversal 0 cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] Time Reversal 1 cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] Time Reversal 1 cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) the magnetic double point group is D_2h (mmm) [C_2h (2/m) ] using the double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes site n. atom positions (alat units) 1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Mn2 tau( 2) = ( 0.5000000 0.5000000 0.3375549 ) 3 F tau( 3) = ( 0.3051470 0.3051470 0.0000000 ) 4 F tau( 4) = ( 0.6948530 0.6948530 0.0000000 ) 5 F tau( 5) = ( 0.1948530 0.8051470 0.3375549 ) 6 F tau( 6) = ( 0.8051470 0.1948530 0.3375549 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Mn2 tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 F tau( 3) = ( 0.3051470 0.3051470 0.0000000 ) 4 F tau( 4) = ( 0.6948530 0.6948530 0.0000000 ) 5 F tau( 5) = ( 0.1948530 0.8051470 0.5000000 ) 6 F tau( 6) = ( 0.8051470 0.1948530 0.5000000 ) number of k points= 96 Marzari-Vanderbilt smearing, width (Ry)= 0.0147 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018553 k( 2) = ( 0.0000000 0.0000000 0.1346582), wk = 0.0037106 k( 3) = ( 0.0000000 0.0000000 0.2693165), wk = 0.0037106 k( 4) = ( 0.0000000 0.0000000 0.4039747), wk = 0.0037106 k( 5) = ( 0.0000000 0.0000000 0.5386329), wk = 0.0037106 k( 6) = ( 0.0000000 0.0000000 0.6732911), wk = 0.0037106 k( 7) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0074212 k( 8) = ( 0.0000000 0.1428571 0.1346582), wk = 0.0148423 k( 9) = ( 0.0000000 0.1428571 0.2693165), wk = 0.0148423 k( 10) = ( 0.0000000 0.1428571 0.4039747), wk = 0.0148423 k( 11) = ( 0.0000000 0.1428571 0.5386329), wk = 0.0148423 k( 12) = ( 0.0000000 0.1428571 0.6732911), wk = 0.0148423 k( 13) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0074212 k( 14) = ( 0.0000000 0.2857143 0.1346582), wk = 0.0148423 k( 15) = ( 0.0000000 0.2857143 0.2693165), wk = 0.0148423 k( 16) = ( 0.0000000 0.2857143 0.4039747), wk = 0.0148423 k( 17) = ( 0.0000000 0.2857143 0.5386329), wk = 0.0148423 k( 18) = ( 0.0000000 0.2857143 0.6732911), wk = 0.0148423 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0074212 k( 20) = ( 0.0000000 0.4285714 0.1346582), wk = 0.0148423 k( 21) = ( 0.0000000 0.4285714 0.2693165), wk = 0.0148423 k( 22) = ( 0.0000000 0.4285714 0.4039747), wk = 0.0148423 k( 23) = ( 0.0000000 0.4285714 0.5386329), wk = 0.0148423 k( 24) = ( 0.0000000 0.4285714 0.6732911), wk = 0.0148423 k( 25) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0037106 k( 26) = ( 0.1428571 0.1428571 0.1346582), wk = 0.0074212 k( 27) = ( 0.1428571 0.1428571 0.2693165), wk = 0.0074212 k( 28) = ( 0.1428571 0.1428571 0.4039747), wk = 0.0074212 k( 29) = ( 0.1428571 0.1428571 0.5386329), wk = 0.0074212 k( 30) = ( 0.1428571 0.1428571 0.6732911), wk = 0.0074212 k( 31) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0074212 k( 32) = ( 0.1428571 0.2857143 0.1346582), wk = 0.0148423 k( 33) = ( 0.1428571 0.2857143 0.2693165), wk = 0.0148423 k( 34) = ( 0.1428571 0.2857143 0.4039747), wk = 0.0148423 k( 35) = ( 0.1428571 0.2857143 0.5386329), wk = 0.0148423 k( 36) = ( 0.1428571 0.2857143 0.6732911), wk = 0.0148423 k( 37) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0074212 k( 38) = ( 0.1428571 0.4285714 0.1346582), wk = 0.0148423 k( 39) = ( 0.1428571 0.4285714 0.2693165), wk = 0.0148423 k( 40) = ( 0.1428571 0.4285714 0.4039747), wk = 0.0148423 k( 41) = ( 0.1428571 0.4285714 0.5386329), wk = 0.0148423 k( 42) = ( 0.1428571 0.4285714 0.6732911), wk = 0.0148423 k( 43) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0037106 k( 44) = ( 0.2857143 0.2857143 0.1346582), wk = 0.0074212 k( 45) = ( 0.2857143 0.2857143 0.2693165), wk = 0.0074212 k( 46) = ( 0.2857143 0.2857143 0.4039747), wk = 0.0074212 k( 47) = ( 0.2857143 0.2857143 0.5386329), wk = 0.0074212 k( 48) = ( 0.2857143 0.2857143 0.6732911), wk = 0.0074212 k( 49) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0074212 k( 50) = ( 0.2857143 0.4285714 0.1346582), wk = 0.0148423 k( 51) = ( 0.2857143 0.4285714 0.2693165), wk = 0.0148423 k( 52) = ( 0.2857143 0.4285714 0.4039747), wk = 0.0148423 k( 53) = ( 0.2857143 0.4285714 0.5386329), wk = 0.0148423 k( 54) = ( 0.2857143 0.4285714 0.6732911), wk = 0.0148423 k( 55) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0037106 k( 56) = ( 0.4285714 0.4285714 0.1346582), wk = 0.0074212 k( 57) = ( 0.4285714 0.4285714 0.2693165), wk = 0.0074212 k( 58) = ( 0.4285714 0.4285714 0.4039747), wk = 0.0074212 k( 59) = ( 0.4285714 0.4285714 0.5386329), wk = 0.0074212 k( 60) = ( 0.4285714 0.4285714 0.6732911), wk = 0.0074212 k( 61) = ( -0.1428571 0.1428571 0.0000000), wk = 0.0037106 k( 62) = ( -0.1428571 0.1428571 -0.1346582), wk = 0.0074212 k( 63) = ( -0.1428571 0.1428571 -0.2693165), wk = 0.0074212 k( 64) = ( -0.1428571 0.1428571 -0.4039747), wk = 0.0074212 k( 65) = ( -0.1428571 0.1428571 -0.5386329), wk = 0.0074212 k( 66) = ( -0.1428571 0.1428571 -0.6732911), wk = 0.0074212 k( 67) = ( -0.1428571 0.2857143 0.0000000), wk = 0.0074212 k( 68) = ( -0.1428571 0.2857143 -0.1346582), wk = 0.0148423 k( 69) = ( -0.1428571 0.2857143 -0.2693165), wk = 0.0148423 k( 70) = ( -0.1428571 0.2857143 -0.4039747), wk = 0.0148423 k( 71) = ( -0.1428571 0.2857143 -0.5386329), wk = 0.0148423 k( 72) = ( -0.1428571 0.2857143 -0.6732911), wk = 0.0148423 k( 73) = ( -0.1428571 0.4285714 0.0000000), wk = 0.0074212 k( 74) = ( -0.1428571 0.4285714 -0.1346582), wk = 0.0148423 k( 75) = ( -0.1428571 0.4285714 -0.2693165), wk = 0.0148423 k( 76) = ( -0.1428571 0.4285714 -0.4039747), wk = 0.0148423 k( 77) = ( -0.1428571 0.4285714 -0.5386329), wk = 0.0148423 k( 78) = ( -0.1428571 0.4285714 -0.6732911), wk = 0.0148423 k( 79) = ( -0.2857143 0.2857143 0.0000000), wk = 0.0037106 k( 80) = ( -0.2857143 0.2857143 -0.1346582), wk = 0.0074212 k( 81) = ( -0.2857143 0.2857143 -0.2693165), wk = 0.0074212 k( 82) = ( -0.2857143 0.2857143 -0.4039747), wk = 0.0074212 k( 83) = ( -0.2857143 0.2857143 -0.5386329), wk = 0.0074212 k( 84) = ( -0.2857143 0.2857143 -0.6732911), wk = 0.0074212 k( 85) = ( -0.2857143 0.4285714 0.0000000), wk = 0.0074212 k( 86) = ( -0.2857143 0.4285714 -0.1346582), wk = 0.0148423 k( 87) = ( -0.2857143 0.4285714 -0.2693165), wk = 0.0148423 k( 88) = ( -0.2857143 0.4285714 -0.4039747), wk = 0.0148423 k( 89) = ( -0.2857143 0.4285714 -0.5386329), wk = 0.0148423 k( 90) = ( -0.2857143 0.4285714 -0.6732911), wk = 0.0148423 k( 91) = ( -0.4285714 0.4285714 0.0000000), wk = 0.0037106 k( 92) = ( -0.4285714 0.4285714 -0.1346582), wk = 0.0074212 k( 93) = ( -0.4285714 0.4285714 -0.2693165), wk = 0.0074212 k( 94) = ( -0.4285714 0.4285714 -0.4039747), wk = 0.0074212 k( 95) = ( -0.4285714 0.4285714 -0.5386329), wk = 0.0074212 k( 96) = ( -0.4285714 0.4285714 -0.6732911), wk = 0.0074212 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018553 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0037106 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0037106 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0037106 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0037106 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0037106 k( 7) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0074212 k( 8) = ( 0.0000000 0.1428571 0.0909091), wk = 0.0148423 k( 9) = ( 0.0000000 0.1428571 0.1818182), wk = 0.0148423 k( 10) = ( 0.0000000 0.1428571 0.2727273), wk = 0.0148423 k( 11) = ( 0.0000000 0.1428571 0.3636364), wk = 0.0148423 k( 12) = ( 0.0000000 0.1428571 0.4545455), wk = 0.0148423 k( 13) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0074212 k( 14) = ( 0.0000000 0.2857143 0.0909091), wk = 0.0148423 k( 15) = ( 0.0000000 0.2857143 0.1818182), wk = 0.0148423 k( 16) = ( 0.0000000 0.2857143 0.2727273), wk = 0.0148423 k( 17) = ( 0.0000000 0.2857143 0.3636364), wk = 0.0148423 k( 18) = ( 0.0000000 0.2857143 0.4545455), wk = 0.0148423 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0074212 k( 20) = ( 0.0000000 0.4285714 0.0909091), wk = 0.0148423 k( 21) = ( 0.0000000 0.4285714 0.1818182), wk = 0.0148423 k( 22) = ( 0.0000000 0.4285714 0.2727273), wk = 0.0148423 k( 23) = ( 0.0000000 0.4285714 0.3636364), wk = 0.0148423 k( 24) = ( 0.0000000 0.4285714 0.4545455), wk = 0.0148423 k( 25) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0037106 k( 26) = ( 0.1428571 0.1428571 0.0909091), wk = 0.0074212 k( 27) = ( 0.1428571 0.1428571 0.1818182), wk = 0.0074212 k( 28) = ( 0.1428571 0.1428571 0.2727273), wk = 0.0074212 k( 29) = ( 0.1428571 0.1428571 0.3636364), wk = 0.0074212 k( 30) = ( 0.1428571 0.1428571 0.4545455), wk = 0.0074212 k( 31) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0074212 k( 32) = ( 0.1428571 0.2857143 0.0909091), wk = 0.0148423 k( 33) = ( 0.1428571 0.2857143 0.1818182), wk = 0.0148423 k( 34) = ( 0.1428571 0.2857143 0.2727273), wk = 0.0148423 k( 35) = ( 0.1428571 0.2857143 0.3636364), wk = 0.0148423 k( 36) = ( 0.1428571 0.2857143 0.4545455), wk = 0.0148423 k( 37) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0074212 k( 38) = ( 0.1428571 0.4285714 0.0909091), wk = 0.0148423 k( 39) = ( 0.1428571 0.4285714 0.1818182), wk = 0.0148423 k( 40) = ( 0.1428571 0.4285714 0.2727273), wk = 0.0148423 k( 41) = ( 0.1428571 0.4285714 0.3636364), wk = 0.0148423 k( 42) = ( 0.1428571 0.4285714 0.4545455), wk = 0.0148423 k( 43) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0037106 k( 44) = ( 0.2857143 0.2857143 0.0909091), wk = 0.0074212 k( 45) = ( 0.2857143 0.2857143 0.1818182), wk = 0.0074212 k( 46) = ( 0.2857143 0.2857143 0.2727273), wk = 0.0074212 k( 47) = ( 0.2857143 0.2857143 0.3636364), wk = 0.0074212 k( 48) = ( 0.2857143 0.2857143 0.4545455), wk = 0.0074212 k( 49) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0074212 k( 50) = ( 0.2857143 0.4285714 0.0909091), wk = 0.0148423 k( 51) = ( 0.2857143 0.4285714 0.1818182), wk = 0.0148423 k( 52) = ( 0.2857143 0.4285714 0.2727273), wk = 0.0148423 k( 53) = ( 0.2857143 0.4285714 0.3636364), wk = 0.0148423 k( 54) = ( 0.2857143 0.4285714 0.4545455), wk = 0.0148423 k( 55) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0037106 k( 56) = ( 0.4285714 0.4285714 0.0909091), wk = 0.0074212 k( 57) = ( 0.4285714 0.4285714 0.1818182), wk = 0.0074212 k( 58) = ( 0.4285714 0.4285714 0.2727273), wk = 0.0074212 k( 59) = ( 0.4285714 0.4285714 0.3636364), wk = 0.0074212 k( 60) = ( 0.4285714 0.4285714 0.4545455), wk = 0.0074212 k( 61) = ( -0.1428571 0.1428571 0.0000000), wk = 0.0037106 k( 62) = ( -0.1428571 0.1428571 -0.0909091), wk = 0.0074212 k( 63) = ( -0.1428571 0.1428571 -0.1818182), wk = 0.0074212 k( 64) = ( -0.1428571 0.1428571 -0.2727273), wk = 0.0074212 k( 65) = ( -0.1428571 0.1428571 -0.3636364), wk = 0.0074212 k( 66) = ( -0.1428571 0.1428571 -0.4545455), wk = 0.0074212 k( 67) = ( -0.1428571 0.2857143 0.0000000), wk = 0.0074212 k( 68) = ( -0.1428571 0.2857143 -0.0909091), wk = 0.0148423 k( 69) = ( -0.1428571 0.2857143 -0.1818182), wk = 0.0148423 k( 70) = ( -0.1428571 0.2857143 -0.2727273), wk = 0.0148423 k( 71) = ( -0.1428571 0.2857143 -0.3636364), wk = 0.0148423 k( 72) = ( -0.1428571 0.2857143 -0.4545455), wk = 0.0148423 k( 73) = ( -0.1428571 0.4285714 0.0000000), wk = 0.0074212 k( 74) = ( -0.1428571 0.4285714 -0.0909091), wk = 0.0148423 k( 75) = ( -0.1428571 0.4285714 -0.1818182), wk = 0.0148423 k( 76) = ( -0.1428571 0.4285714 -0.2727273), wk = 0.0148423 k( 77) = ( -0.1428571 0.4285714 -0.3636364), wk = 0.0148423 k( 78) = ( -0.1428571 0.4285714 -0.4545455), wk = 0.0148423 k( 79) = ( -0.2857143 0.2857143 0.0000000), wk = 0.0037106 k( 80) = ( -0.2857143 0.2857143 -0.0909091), wk = 0.0074212 k( 81) = ( -0.2857143 0.2857143 -0.1818182), wk = 0.0074212 k( 82) = ( -0.2857143 0.2857143 -0.2727273), wk = 0.0074212 k( 83) = ( -0.2857143 0.2857143 -0.3636364), wk = 0.0074212 k( 84) = ( -0.2857143 0.2857143 -0.4545455), wk = 0.0074212 k( 85) = ( -0.2857143 0.4285714 0.0000000), wk = 0.0074212 k( 86) = ( -0.2857143 0.4285714 -0.0909091), wk = 0.0148423 k( 87) = ( -0.2857143 0.4285714 -0.1818182), wk = 0.0148423 k( 88) = ( -0.2857143 0.4285714 -0.2727273), wk = 0.0148423 k( 89) = ( -0.2857143 0.4285714 -0.3636364), wk = 0.0148423 k( 90) = ( -0.2857143 0.4285714 -0.4545455), wk = 0.0148423 k( 91) = ( -0.4285714 0.4285714 0.0000000), wk = 0.0037106 k( 92) = ( -0.4285714 0.4285714 -0.0909091), wk = 0.0074212 k( 93) = ( -0.4285714 0.4285714 -0.1818182), wk = 0.0074212 k( 94) = ( -0.4285714 0.4285714 -0.2727273), wk = 0.0074212 k( 95) = ( -0.4285714 0.4285714 -0.3636364), wk = 0.0074212 k( 96) = ( -0.4285714 0.4285714 -0.4545455), wk = 0.0074212 Dense grid: 75417 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 26777 G-vectors FFT dimensions: ( 45, 45, 30) Dynamical RAM for wfc: 1.78 MB Dynamical RAM for wfc (w. buffer): 21.38 MB Dynamical RAM for str. fact: 0.86 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 1.58 MB Dynamical RAM for qrad: 18.83 MB Dynamical RAM for rho,v,vnew: 7.24 MB Dynamical RAM for rhoin: 2.41 MB Dynamical RAM for rho*nmix: 18.40 MB Dynamical RAM for G-vectors: 1.13 MB Dynamical RAM for h,s,v(r/c): 0.90 MB Dynamical RAM for : 0.26 MB Dynamical RAM for psi: 7.13 MB Dynamical RAM for hpsi: 7.13 MB Dynamical RAM for spsi: 7.13 MB Dynamical RAM for wfcinit/wfcrot: 2.87 MB Dynamical RAM for addusdens: 20.73 MB Dynamical RAM for addusforce: 20.89 MB Dynamical RAM for addusstress: 20.62 MB Estimated static dynamical RAM per process > 75.51 MB Estimated max dynamical RAM per process > 98.05 MB Estimated total dynamical RAM > 3.45 GB Generating pointlists ... new r_m : 0.1780 (alat units) 1.6715 (a.u.) for type 1 new r_m : 0.1780 (alat units) 1.6715 (a.u.) for type 2 new r_m : 0.1780 (alat units) 1.6715 (a.u.) for type 3 Check: negative core charge= -0.000017 Initial potential from superposition of free atoms starting charge 57.99900, renormalised to 58.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 12.350301 magnetization : 0.000000 0.000000 12.275292 magnetization/charge: 0.000000 0.000000 0.993927 polar coord.: r, theta, phi [deg] : 12.275292 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.5000 0.5000 0.3376 charge : 12.350936 magnetization : 0.000000 0.000000 -12.275868 magnetization/charge: 0.000000 0.000000 -0.993922 polar coord.: r, theta, phi [deg] : 12.275868 180.000000 360.000000 ============================================================================== ============================================================================== atom number 3 relative position : 0.3051 0.3051 0.0000 charge : 6.491109 magnetization : 0.000000 0.000000 -0.063137 magnetization/charge: 0.000000 0.000000 -0.009727 polar coord.: r, theta, phi [deg] : 0.063137 180.000000 360.000000 ============================================================================== ============================================================================== atom number 4 relative position : 0.6949 0.6949 0.0000 charge : 6.491109 magnetization : 0.000000 0.000000 -0.063137 magnetization/charge: 0.000000 0.000000 -0.009727 polar coord.: r, theta, phi [deg] : 0.063137 180.000000 360.000000 ============================================================================== ============================================================================== atom number 5 relative position : 0.1949 0.8051 0.3376 charge : 6.491324 magnetization : 0.000000 0.000000 0.063159 magnetization/charge: 0.000000 0.000000 0.009730 polar coord.: r, theta, phi [deg] : 0.063159 0.000000 360.000000 ============================================================================== ============================================================================== atom number 6 relative position : 0.8051 0.1949 0.3376 charge : 6.491324 magnetization : 0.000000 0.000000 0.063159 magnetization/charge: 0.000000 0.000000 0.009730 polar coord.: r, theta, phi [deg] : 0.063159 0.000000 360.000000 ============================================================================== Starting wfcs are 72 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 12 nodes for type: 1 PAW data deallocated on 30 nodes for type: 2 PAW data deallocated on 30 nodes for type: 3 total cpu time spent up to now is 6.8 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 12.4 secs total energy = -808.80680665 Ry Harris-Foulkes estimate = -805.15231978 Ry estimated scf accuracy < 5.56019926 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 10.26 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.59E-03, avg # of iterations = 1.8 total cpu time spent up to now is 16.4 secs total energy = -810.68492864 Ry Harris-Foulkes estimate = -808.92830000 Ry estimated scf accuracy < 2.54354127 Ry total magnetization = -0.00 -0.00 0.03 Bohr mag/cell absolute magnetization = 10.20 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 4.7 total cpu time spent up to now is 21.5 secs total energy = -810.97332779 Ry Harris-Foulkes estimate = -810.76510066 Ry estimated scf accuracy < 0.40301950 Ry total magnetization = -0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 9.80 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 4.5 total cpu time spent up to now is 27.1 secs total energy = -810.99838586 Ry Harris-Foulkes estimate = -810.99944816 Ry estimated scf accuracy < 0.00521297 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 9.63 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 4.6 total cpu time spent up to now is 33.8 secs total energy = -810.99837146 Ry Harris-Foulkes estimate = -810.99874440 Ry estimated scf accuracy < 0.00272093 Ry total magnetization = 0.00 -0.00 -0.06 Bohr mag/cell absolute magnetization = 9.61 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 2.0 total cpu time spent up to now is 37.8 secs total energy = -810.99862294 Ry Harris-Foulkes estimate = -810.99891233 Ry estimated scf accuracy < 0.00459305 Ry total magnetization = -0.00 0.00 0.11 Bohr mag/cell absolute magnetization = 9.61 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 41.6 secs total energy = -810.99874484 Ry Harris-Foulkes estimate = -810.99873143 Ry estimated scf accuracy < 0.00074138 Ry total magnetization = 0.00 0.00 0.03 Bohr mag/cell absolute magnetization = 9.61 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.8 total cpu time spent up to now is 45.7 secs total energy = -810.99882997 Ry Harris-Foulkes estimate = -810.99885728 Ry estimated scf accuracy < 0.00052628 Ry total magnetization = 0.00 -0.00 -0.04 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 49.5 secs total energy = -810.99883826 Ry Harris-Foulkes estimate = -810.99884413 Ry estimated scf accuracy < 0.00005987 Ry total magnetization = -0.00 -0.00 -0.01 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 4.0 total cpu time spent up to now is 54.0 secs total energy = -810.99884669 Ry Harris-Foulkes estimate = -810.99884856 Ry estimated scf accuracy < 0.00003308 Ry total magnetization = 0.00 0.00 0.01 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 57.8 secs total energy = -810.99884744 Ry Harris-Foulkes estimate = -810.99884770 Ry estimated scf accuracy < 0.00000540 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.31E-09, avg # of iterations = 3.5 total cpu time spent up to now is 62.2 secs total energy = -810.99884792 Ry Harris-Foulkes estimate = -810.99884787 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 3.2 total cpu time spent up to now is 67.6 secs total energy = -810.99884801 Ry Harris-Foulkes estimate = -810.99884802 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.7 secs total energy = -810.99884802 Ry Harris-Foulkes estimate = -810.99884801 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.44E-12, avg # of iterations = 4.0 total cpu time spent up to now is 77.0 secs total energy = -810.99884802 Ry Harris-Foulkes estimate = -810.99884802 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = -0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.67E-12, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 12.414954 magnetization : 0.000000 -0.000000 4.199084 magnetization/charge: 0.000000 -0.000000 0.338228 polar coord.: r, theta, phi [deg] : 4.199084 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.5000 0.5000 0.3376 charge : 12.415507 magnetization : -0.000000 0.000000 -4.199344 magnetization/charge: -0.000000 0.000000 -0.338234 polar coord.: r, theta, phi [deg] : 4.199344 180.000000 360.000000 ============================================================================== ============================================================================== atom number 3 relative position : 0.3051 0.3051 0.0000 charge : 6.755557 magnetization : -0.000000 -0.000000 -0.025734 magnetization/charge: -0.000000 -0.000000 -0.003809 polar coord.: r, theta, phi [deg] : 0.025734 180.000000 360.000000 ============================================================================== ============================================================================== atom number 4 relative position : 0.6949 0.6949 0.0000 charge : 6.755557 magnetization : 0.000000 0.000000 -0.025734 magnetization/charge: 0.000000 0.000000 -0.003809 polar coord.: r, theta, phi [deg] : 0.025734 180.000000 360.000000 ============================================================================== ============================================================================== atom number 5 relative position : 0.1949 0.8051 0.3376 charge : 6.755783 magnetization : -0.000000 0.000000 0.025743 magnetization/charge: -0.000000 0.000000 0.003811 polar coord.: r, theta, phi [deg] : 0.025743 0.000000 360.000000 ============================================================================== ============================================================================== atom number 6 relative position : 0.8051 0.1949 0.3376 charge : 6.755783 magnetization : 0.000000 -0.000000 0.025743 magnetization/charge: 0.000000 -0.000000 0.003811 polar coord.: r, theta, phi [deg] : 0.025743 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 81.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3347 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.7393 -17.7392 -17.2923 -17.2923 -17.2706 -17.2706 -17.2237 -17.2236 -1.1412 -1.1411 -0.2041 -0.2040 0.2870 0.2870 0.3068 0.3068 0.7266 0.7267 0.7651 0.7651 0.7897 0.7897 0.8025 0.8026 1.5960 1.5960 1.9763 1.9763 2.0169 2.0169 2.2785 2.2785 4.2370 4.2370 4.4783 4.4783 4.6342 4.6342 5.4468 5.4468 5.7867 5.7867 8.0371 8.0372 8.4935 8.4935 8.9692 8.9692 8.9793 8.9793 9.8332 9.8332 9.8683 9.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0260 1.0260 0.7632 0.7631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1347 ( 3359 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0189 -44.0189 -43.5835 -43.5835 -43.1076 -43.1076 -38.9319 -38.9319 -38.5136 -38.5136 -38.1651 -38.1651 -17.7217 -17.7217 -17.2920 -17.2920 -17.2716 -17.2715 -17.2246 -17.2245 -1.0907 -1.0907 -0.1881 -0.1881 0.2653 0.2653 0.3393 0.3394 0.6273 0.6273 0.6737 0.6738 0.8586 0.8587 0.9052 0.9052 1.4562 1.4562 1.9329 1.9329 1.9766 1.9767 2.2525 2.2526 4.2749 4.2749 4.5016 4.5016 4.6202 4.6202 5.4539 5.4539 5.7243 5.7243 8.2456 8.2457 8.5403 8.5403 8.9521 8.9521 8.9655 8.9655 9.7762 9.7762 9.8623 9.8624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0285 1.0285 0.9508 0.9508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2693 ( 3342 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5871 -43.1072 -43.1072 -38.9313 -38.9313 -38.5188 -38.5188 -38.1645 -38.1645 -17.6724 -17.6724 -17.2933 -17.2933 -17.2741 -17.2741 -17.2269 -17.2269 -0.9486 -0.9485 -0.1488 -0.1488 0.2215 0.2215 0.4623 0.4623 0.4721 0.4721 0.5289 0.5289 0.9708 0.9709 1.0108 1.0108 1.1168 1.1168 1.8164 1.8164 1.8677 1.8677 2.1708 2.1709 4.3491 4.3491 4.5621 4.5621 4.5843 4.5843 5.4725 5.4725 5.5829 5.5829 8.6170 8.6170 8.8402 8.8402 8.9088 8.9088 8.9301 8.9301 9.6556 9.6557 9.8652 9.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0357 1.0357 1.0812 1.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4040 ( 3326 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0181 -44.0181 -43.5917 -43.5917 -43.1066 -43.1066 -38.9306 -38.9306 -38.5256 -38.5255 -38.1637 -38.1637 -17.6004 -17.6004 -17.3021 -17.3020 -17.2774 -17.2774 -17.2300 -17.2300 -0.7420 -0.7419 -0.1122 -0.1122 0.2219 0.2219 0.2335 0.2336 0.4706 0.4707 0.6798 0.6799 0.7232 0.7232 1.0307 1.0307 1.0603 1.0603 1.6729 1.6730 1.7320 1.7320 2.0256 2.0256 4.4019 4.4019 4.5410 4.5411 4.6371 4.6371 5.4424 5.4424 5.5031 5.5031 8.7431 8.7432 8.8467 8.8467 8.8854 8.8854 9.4733 9.4733 9.5502 9.5502 10.0571 10.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0245 1.0245 1.0492 1.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5386 ( 3322 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0177 -44.0177 -43.5960 -43.5960 -43.1062 -43.1062 -38.9299 -38.9299 -38.5318 -38.5318 -38.1629 -38.1629 -17.5190 -17.5190 -17.3250 -17.3250 -17.2806 -17.2805 -17.2329 -17.2329 -0.5123 -0.5123 -0.1238 -0.1238 0.0387 0.0387 0.3214 0.3214 0.3946 0.3946 0.4678 0.4678 0.9396 0.9396 0.9551 0.9551 1.0331 1.0331 1.5663 1.5663 1.6494 1.6495 1.8145 1.8146 4.4165 4.4165 4.5052 4.5052 4.7021 4.7021 5.3560 5.3560 5.5333 5.5333 8.7758 8.7759 8.8383 8.8383 8.8479 8.8479 9.4910 9.4910 9.6461 9.6461 10.8816 10.8816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0062 1.0062 1.0633 1.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6733 ( 3366 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0174 -44.0174 -43.5985 -43.5985 -43.1059 -43.1059 -38.9295 -38.9295 -38.5355 -38.5355 -38.1625 -38.1625 -17.4453 -17.4452 -17.3639 -17.3639 -17.2825 -17.2824 -17.2347 -17.2347 -0.3146 -0.3146 -0.1764 -0.1764 -0.0768 -0.0768 0.2131 0.2131 0.4736 0.4736 0.4936 0.4937 0.7647 0.7648 0.9697 0.9698 1.2386 1.2386 1.5210 1.5210 1.5527 1.5527 1.6334 1.6334 4.4122 4.4123 4.4852 4.4852 4.7390 4.7390 5.3194 5.3195 5.5542 5.5542 8.7456 8.7456 8.8212 8.8212 8.8730 8.8730 9.4691 9.4691 9.6720 9.6720 11.8938 11.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0031 1.0031 1.0723 1.0723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.0000 ( 3339 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.7191 -17.7191 -17.3237 -17.3237 -17.2616 -17.2615 -17.2231 -17.2231 -1.0714 -1.0714 -0.2060 -0.2060 0.2936 0.2936 0.3302 0.3302 0.7038 0.7038 0.7474 0.7474 0.8164 0.8164 0.8424 0.8425 1.5524 1.5525 1.8461 1.8462 1.9679 1.9679 2.2435 2.2435 4.2456 4.2456 4.4859 4.4859 4.6398 4.6398 5.4984 5.4984 5.7958 5.7958 8.2553 8.2554 8.5107 8.5107 8.9640 8.9640 8.9707 8.9707 9.8284 9.8284 9.8450 9.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0470 1.0470 0.7306 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1347 ( 3335 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0189 -44.0189 -43.5835 -43.5835 -43.1076 -43.1076 -38.9319 -38.9318 -38.5136 -38.5136 -38.1651 -38.1651 -17.7022 -17.7022 -17.3215 -17.3213 -17.2634 -17.2628 -17.2248 -17.2245 -1.0229 -1.0227 -0.1895 -0.1885 0.2469 0.2564 0.3750 0.3876 0.6274 0.6406 0.6687 0.6749 0.8562 0.8573 0.9178 0.9212 1.3846 1.3866 1.8467 1.8513 1.9335 1.9372 2.2203 2.2208 4.2834 4.2835 4.5049 4.5060 4.6248 4.6251 5.5039 5.5054 5.7292 5.7296 8.4318 8.4332 8.5727 8.5754 8.9468 8.9474 8.9576 8.9576 9.7684 9.7728 9.8489 9.8519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0496 1.0503 0.9388 0.9377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2693 ( 3346 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5189 -38.5187 -38.1645 -38.1645 -17.6547 -17.6546 -17.3167 -17.3161 -17.2685 -17.2674 -17.2290 -17.2286 -0.8871 -0.8867 -0.1464 -0.1448 0.2083 0.2185 0.4013 0.4174 0.4809 0.4861 0.6245 0.6296 0.9149 0.9204 1.0008 1.0026 1.0586 1.0668 1.7813 1.7908 1.8443 1.8526 2.1494 2.1502 4.3568 4.3570 4.5523 4.5536 4.5903 4.5914 5.5190 5.5193 5.5796 5.5831 8.6283 8.6285 8.8993 8.9004 8.9200 8.9212 9.0051 9.0067 9.6850 9.6879 9.8559 9.8561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0566 1.0568 1.0804 1.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4040 ( 3337 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0181 -44.0181 -43.5918 -43.5917 -43.1067 -43.1066 -38.9307 -38.9305 -38.5256 -38.5255 -38.1637 -38.1637 -17.5855 -17.5854 -17.3145 -17.3139 -17.2772 -17.2762 -17.2344 -17.2341 -0.6924 -0.6918 -0.0998 -0.0988 0.1632 0.1687 0.2579 0.2584 0.4295 0.4353 0.6294 0.6332 0.7864 0.7867 1.0181 1.0215 1.0311 1.0322 1.6649 1.6749 1.7323 1.7405 2.0263 2.0270 4.4072 4.4073 4.5324 4.5333 4.6294 4.6312 5.4293 5.4320 5.5453 5.5517 8.7473 8.7481 8.8426 8.8441 8.8794 8.8799 9.4256 9.4270 9.7071 9.7100 10.1173 10.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0205 1.0213 1.0686 1.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.5386 ( 3335 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0177 -44.0176 -43.5960 -43.5959 -43.1062 -43.1062 -38.9300 -38.9298 -38.5319 -38.5316 -38.1630 -38.1629 -17.5077 -17.5075 -17.3260 -17.3259 -17.2856 -17.2854 -17.2387 -17.2386 -0.4819 -0.4809 -0.1114 -0.1090 0.0067 0.0077 0.2553 0.2567 0.3364 0.3382 0.5097 0.5129 0.9195 0.9211 0.9816 0.9838 1.0544 1.0552 1.5648 1.5730 1.6528 1.6589 1.8459 1.8467 4.4187 4.4187 4.4937 4.4953 4.6881 4.6893 5.3387 5.3401 5.5709 5.5762 8.7724 8.7738 8.8361 8.8392 8.8504 8.8539 9.4619 9.4626 9.7236 9.7258 10.9883 10.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0045 1.0046 1.0781 1.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.6733 ( 3352 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9296 -38.9294 -38.5356 -38.5353 -38.1625 -38.1625 -17.4379 -17.4374 -17.3594 -17.3589 -17.2887 -17.2883 -17.2410 -17.2406 -0.3052 -0.3022 -0.1880 -0.1846 -0.0926 -0.0902 0.1175 0.1205 0.4727 0.4801 0.5444 0.5494 0.7600 0.7704 0.9104 0.9175 1.3060 1.3100 1.5139 1.5220 1.5896 1.5918 1.6578 1.6585 4.4125 4.4125 4.4720 4.4742 4.7224 4.7232 5.3005 5.3014 5.5882 5.5931 8.7417 8.7436 8.8187 8.8190 8.8852 8.8853 9.4637 9.4651 9.7250 9.7263 11.9864 11.9891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 1.0021 1.0821 1.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.0000 ( 3331 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.6624 -17.6624 -17.3908 -17.3908 -17.2552 -17.2552 -17.2228 -17.2228 -0.8826 -0.8825 -0.2337 -0.2336 0.2845 0.2846 0.4298 0.4299 0.6314 0.6315 0.7385 0.7385 0.8743 0.8744 0.9488 0.9488 1.4320 1.4320 1.5025 1.5026 1.9118 1.9119 2.1459 2.1459 4.2637 4.2637 4.5026 4.5026 4.6503 4.6503 5.6113 5.6113 5.8165 5.8165 8.4837 8.4837 8.9000 8.9001 8.9514 8.9514 8.9573 8.9573 9.7929 9.7929 9.8201 9.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0829 1.0829 0.6543 0.6543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1347 ( 3338 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9319 -38.9318 -38.5137 -38.5135 -38.1651 -38.1651 -17.6473 -17.6472 -17.3853 -17.3851 -17.2575 -17.2568 -17.2253 -17.2249 -0.8384 -0.8379 -0.2144 -0.2126 0.2540 0.2637 0.4208 0.4317 0.6121 0.6325 0.6991 0.7234 0.8391 0.8574 0.9775 0.9866 1.1964 1.2011 1.6201 1.6239 1.8938 1.8959 2.1325 2.1332 4.3015 4.3016 4.5151 4.5169 4.6335 4.6340 5.6137 5.6169 5.7427 5.7431 8.5322 8.5323 8.9326 8.9327 8.9390 8.9392 9.0510 9.0525 9.7525 9.7581 9.8416 9.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0825 1.0820 0.9030 0.9018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2693 ( 3336 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0185 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9312 -38.5189 -38.5187 -38.1645 -38.1645 -17.6050 -17.6048 -17.3706 -17.3703 -17.2638 -17.2627 -17.2322 -17.2315 -0.7167 -0.7159 -0.1609 -0.1579 0.2217 0.2361 0.3402 0.3532 0.5007 0.5104 0.7028 0.7062 0.7870 0.7910 0.9847 0.9867 1.0154 1.0242 1.6668 1.6723 1.8414 1.8456 2.0857 2.0870 4.3738 4.3739 4.5471 4.5495 4.5934 4.5950 5.5718 5.5742 5.6249 5.6333 8.6417 8.6425 8.8896 8.8915 8.9067 8.9068 9.3328 9.3363 9.8278 9.8307 9.8937 9.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0784 1.0791 1.0800 1.0768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4040 ( 3347 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9308 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.5439 -17.5436 -17.3523 -17.3518 -17.2755 -17.2741 -17.2418 -17.2412 -0.5520 -0.5507 -0.0882 -0.0854 0.0985 0.1015 0.2665 0.2723 0.3589 0.3614 0.4954 0.5005 0.8561 0.8609 0.9608 0.9684 1.0734 1.0749 1.6330 1.6412 1.7677 1.7738 2.0052 2.0065 4.4190 4.4191 4.5210 4.5229 4.6115 4.6143 5.4097 5.4111 5.6396 5.6481 8.7557 8.7572 8.8350 8.8375 8.8673 8.8683 9.4152 9.4171 9.8491 9.8504 10.4718 10.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0153 1.0157 1.0737 1.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.5386 ( 3354 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7064 -44.0178 -44.0176 -43.5961 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5320 -38.5316 -38.1630 -38.1629 -17.4761 -17.4756 -17.3388 -17.3384 -17.2931 -17.2922 -17.2511 -17.2510 -0.4016 -0.3995 -0.1015 -0.0983 -0.0263 -0.0255 0.0737 0.0742 0.3548 0.3593 0.5368 0.5374 0.8095 0.8115 0.9084 0.9152 1.2379 1.2391 1.5576 1.5676 1.6994 1.7045 1.8933 1.8939 4.4204 4.4205 4.4744 4.4774 4.6563 4.6583 5.3046 5.3062 5.6557 5.6645 8.7649 8.7678 8.8310 8.8318 8.8650 8.8658 9.4376 9.4396 9.8477 9.8490 11.3331 11.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0022 1.0023 1.0622 1.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.6733 ( 3348 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9293 -38.5357 -38.5352 -38.1626 -38.1625 -17.4177 -17.4165 -17.3479 -17.3468 -17.3046 -17.3043 -17.2572 -17.2567 -0.3475 -0.3438 -0.1824 -0.1768 -0.1003 -0.0993 0.0365 0.0390 0.4636 0.4683 0.5986 0.6000 0.7168 0.7206 0.8238 0.8271 1.4107 1.4181 1.5018 1.5129 1.6652 1.6678 1.7581 1.7608 4.4041 4.4042 4.4510 4.4545 4.6834 4.6847 5.2598 5.2615 5.6663 5.6752 8.7340 8.7375 8.8129 8.8135 8.9092 8.9099 9.4571 9.4595 9.8463 9.8473 12.2726 12.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0008 1.0009 1.0518 1.0413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.0000 ( 3325 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.5809 -17.5808 -17.4778 -17.4778 -17.2523 -17.2523 -17.2231 -17.2231 -0.6507 -0.6507 -0.3265 -0.3264 0.2771 0.2771 0.4746 0.4746 0.7057 0.7057 0.7379 0.7379 0.8963 0.8964 1.0957 1.0958 1.1445 1.1445 1.2786 1.2786 1.9197 1.9197 2.0186 2.0186 4.2773 4.2773 4.5155 4.5155 4.6577 4.6577 5.6997 5.6997 5.8331 5.8331 8.5014 8.5014 8.9356 8.9356 8.9401 8.9401 9.6415 9.6415 9.8122 9.8122 9.8219 9.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0031 1.0031 0.5920 0.5919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1347 ( 3327 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9320 -38.9318 -38.5137 -38.5135 -38.1651 -38.1651 -17.5685 -17.5683 -17.4687 -17.4687 -17.2549 -17.2542 -17.2259 -17.2255 -0.6089 -0.6082 -0.3038 -0.3016 0.2687 0.2779 0.4348 0.4411 0.6431 0.6584 0.7033 0.7155 0.8503 0.8598 1.0160 1.0377 1.1158 1.1208 1.3573 1.3609 1.9199 1.9209 2.0170 2.0178 4.3150 4.3152 4.5248 4.5268 4.6396 4.6402 5.6996 5.7038 5.7551 5.7555 8.5449 8.5454 8.9235 8.9239 8.9249 8.9258 9.5837 9.5867 9.7364 9.7386 10.0769 10.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0032 0.9953 0.8668 0.8658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2693 ( 3328 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0185 -43.5871 -43.5870 -43.1072 -43.1072 -38.9315 -38.9312 -38.5189 -38.5186 -38.1645 -38.1645 -17.5341 -17.5337 -17.4438 -17.4437 -17.2620 -17.2608 -17.2338 -17.2330 -0.4957 -0.4944 -0.2398 -0.2362 0.2673 0.2819 0.3142 0.3241 0.4862 0.4936 0.5272 0.5355 0.7936 0.8015 0.9540 0.9661 1.1761 1.1777 1.4605 1.4622 1.9018 1.9019 1.9949 1.9959 4.3868 4.3869 4.5519 4.5549 4.5909 4.5926 5.5758 5.5759 5.7042 5.7119 8.6496 8.6509 8.8812 8.8836 8.8948 8.8955 9.4690 9.4712 9.8080 9.8100 10.5127 10.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0795 1.0795 0.9945 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4040 ( 3346 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9308 -38.9304 -38.5258 -38.5253 -38.1637 -38.1637 -17.4853 -17.4847 -17.4093 -17.4093 -17.2738 -17.2723 -17.2463 -17.2455 -0.3543 -0.3521 -0.1470 -0.1439 0.0635 0.0652 0.1602 0.1623 0.3713 0.3839 0.4610 0.4698 0.7745 0.7875 0.8810 0.8881 1.2870 1.2875 1.5265 1.5298 1.8514 1.8521 1.9420 1.9432 4.4285 4.4285 4.5208 4.5236 4.5935 4.5965 5.3967 5.3973 5.7122 5.7220 8.7617 8.7632 8.8300 8.8329 8.8581 8.8590 9.4213 9.4235 9.8758 9.8770 11.1375 11.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0125 1.0126 0.9781 0.9564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.5386 ( 3339 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0178 -44.0176 -43.5961 -43.5958 -43.1062 -43.1062 -38.9302 -38.9297 -38.5320 -38.5315 -38.1630 -38.1629 -17.4332 -17.4320 -17.3735 -17.3733 -17.2916 -17.2901 -17.2619 -17.2613 -0.3058 -0.3017 -0.1429 -0.1389 -0.0470 -0.0453 -0.0195 -0.0148 0.4049 0.4121 0.5257 0.5387 0.7208 0.7302 0.8054 0.8169 1.3913 1.3962 1.5267 1.5363 1.7953 1.7967 1.8807 1.8811 4.4175 4.4177 4.4670 4.4705 4.6288 4.6311 5.2793 5.2808 5.7215 5.7322 8.7590 8.7627 8.8258 8.8265 8.8751 8.8762 9.4316 9.4340 9.9222 9.9226 11.9016 11.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 1.0013 0.9575 0.9312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.6733 ( 3345 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0173 -43.5986 -43.5984 -43.1059 -43.1059 -38.9298 -38.9293 -38.5357 -38.5352 -38.1626 -38.1625 -17.3933 -17.3910 -17.3441 -17.3428 -17.3154 -17.3143 -17.2753 -17.2753 -0.4012 -0.3983 -0.2508 -0.2477 0.0047 0.0054 0.0382 0.0387 0.4273 0.4355 0.5580 0.5671 0.6681 0.6903 0.7838 0.8085 1.4397 1.4510 1.4909 1.5062 1.7765 1.7843 1.8277 1.8348 4.3842 4.3853 4.4457 4.4489 4.6497 4.6512 5.2284 5.2305 5.7278 5.7389 8.7278 8.7323 8.8077 8.8085 8.9258 8.9271 9.4548 9.4575 9.9454 9.9455 12.7382 12.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 1.0004 0.9424 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.0000 ( 3325 PWs) bands (ev): -74.7426 -74.7426 -69.7072 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.7017 -17.6990 -17.3514 -17.3318 -17.2751 -17.2501 -17.2283 -17.2202 -1.0177 -1.0162 -0.2641 -0.1576 0.2874 0.2938 0.3567 0.3655 0.5825 0.7119 0.7797 0.7822 0.8210 0.8300 0.8892 0.9025 1.5075 1.5206 1.7212 1.7471 1.9334 1.9499 2.2042 2.2126 4.2427 4.2578 4.4798 4.5020 4.6410 4.6515 5.4574 5.5796 5.7869 5.8163 8.3893 8.4398 8.5477 8.5894 8.9519 8.9568 8.9639 8.9787 9.7752 9.8192 9.8348 9.8730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0298 1.0804 0.7623 0.6553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1347 ( 3336 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5835 -43.5835 -43.1076 -43.1076 -38.9319 -38.9318 -38.5136 -38.5136 -38.1651 -38.1651 -17.6854 -17.6826 -17.3481 -17.3284 -17.2761 -17.2526 -17.2291 -17.2228 -0.9730 -0.9690 -0.2432 -0.1401 0.2120 0.2771 0.3702 0.4629 0.5430 0.6545 0.6687 0.7130 0.8789 0.9030 0.9234 0.9297 1.3147 1.3427 1.7668 1.7963 1.8975 1.9208 2.1826 2.1913 4.2801 4.2962 4.4993 4.5165 4.6232 4.6377 5.4607 5.5907 5.7271 5.7411 8.4991 8.5158 8.6709 8.7240 8.9396 8.9410 8.9469 8.9658 9.7595 9.7769 9.8188 9.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0310 1.0825 0.9439 0.9074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2693 ( 3340 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5189 -38.5187 -38.1645 -38.1645 -17.6397 -17.6367 -17.3400 -17.3204 -17.2785 -17.2606 -17.2314 -17.2302 -0.8502 -0.8375 -0.1846 -0.0994 0.1461 0.2692 0.3579 0.4191 0.4313 0.5477 0.6269 0.7371 0.8441 0.8517 1.0067 1.0174 1.0272 1.0852 1.7529 1.7830 1.8140 1.8346 2.1236 2.1299 4.3524 4.3705 4.5417 4.5582 4.5770 4.6087 5.4670 5.5771 5.5910 5.6159 8.6336 8.6374 8.8955 8.8990 8.9007 8.9310 9.0347 9.2520 9.6525 9.7830 9.8540 9.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0335 1.0798 1.0825 1.0822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4040 ( 3340 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5917 -43.1067 -43.1066 -38.9307 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.5735 -17.5700 -17.3319 -17.3149 -17.2817 -17.2747 -17.2411 -17.2343 -0.6822 -0.6510 -0.1011 -0.0744 0.1422 0.1566 0.2167 0.2935 0.3325 0.4841 0.5458 0.5684 0.8329 0.8852 0.9671 1.0187 1.0417 1.0696 1.6637 1.6782 1.7196 1.7484 2.0239 2.0256 4.4025 4.4187 4.5210 4.5324 4.6172 4.6329 5.3914 5.4504 5.5253 5.6352 8.7513 8.7529 8.8400 8.8419 8.8631 8.8881 9.3001 9.5439 9.7606 9.8076 10.0997 10.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0115 1.0272 1.0596 1.0760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.5386 ( 3340 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7064 -44.0177 -44.0176 -43.5960 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5319 -38.5316 -38.1630 -38.1629 -17.4996 -17.4949 -17.3330 -17.3231 -17.2926 -17.2846 -17.2505 -17.2371 -0.5190 -0.4573 -0.1193 -0.0767 -0.0176 0.0625 0.2042 0.2157 0.2270 0.3272 0.4518 0.5824 0.9080 0.9159 0.9373 1.0202 1.1109 1.1240 1.5744 1.5885 1.6537 1.6715 1.8650 1.8760 4.4147 4.4249 4.4776 4.4950 4.6733 4.6826 5.2994 5.3585 5.5548 5.6494 8.7694 8.7722 8.8239 8.8467 8.8574 8.8588 9.4037 9.4820 9.7261 9.8239 11.0383 11.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0020 1.0065 1.0725 1.0673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.6733 ( 3343 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5356 -38.5353 -38.1625 -38.1625 -17.4360 -17.4265 -17.3598 -17.3499 -17.3008 -17.2864 -17.2537 -17.2387 -0.4232 -0.3128 -0.1987 -0.1852 -0.0547 0.0249 0.0670 0.0968 0.3395 0.3406 0.5888 0.6896 0.7483 0.7882 0.8173 0.9698 1.3556 1.3671 1.5143 1.5513 1.5933 1.6230 1.6690 1.7193 4.4087 4.4151 4.4558 4.4719 4.7071 4.7119 5.2616 5.3166 5.5783 5.6573 8.7373 8.7430 8.8083 8.8256 8.8897 8.9004 9.4570 9.4592 9.7007 9.8273 12.0297 12.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0009 1.0029 1.0801 1.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.0000 ( 3330 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.6503 -17.6447 -17.4068 -17.3882 -17.2718 -17.2498 -17.2305 -17.2216 -0.8749 -0.8606 -0.3489 -0.1739 0.2787 0.2860 0.4444 0.4603 0.5015 0.7150 0.7633 0.7829 0.8855 0.9388 0.9809 1.0000 1.3966 1.4182 1.4704 1.4888 1.8627 1.8903 2.1001 2.1189 4.2528 4.2702 4.4882 4.5156 4.6523 4.6651 5.5022 5.6445 5.7962 5.8327 8.4913 8.4942 8.9360 8.9449 8.9542 8.9688 9.0034 9.0752 9.7120 9.8117 9.8308 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0488 1.0707 0.7291 0.5934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1347 ( 3329 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9319 -38.9318 -38.5137 -38.5135 -38.1651 -38.1651 -17.6357 -17.6300 -17.4010 -17.3822 -17.2729 -17.2524 -17.2318 -17.2245 -0.8329 -0.8229 -0.3237 -0.1546 0.2103 0.2716 0.4153 0.4512 0.5666 0.6744 0.6941 0.8018 0.8752 0.9479 0.9591 1.0097 1.1674 1.2283 1.5988 1.6104 1.8456 1.8741 2.0859 2.1053 4.2901 4.3088 4.5035 4.5255 4.6325 4.6496 5.5032 5.6557 5.7362 5.7566 8.5385 8.5420 8.9198 8.9311 8.9380 8.9568 9.1367 9.1647 9.7471 9.7694 9.8488 9.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0492 1.0622 0.9208 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2693 ( 3332 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0185 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9312 -38.5189 -38.5187 -38.1645 -38.1645 -17.5951 -17.5889 -17.3859 -17.3663 -17.2763 -17.2604 -17.2354 -17.2331 -0.7237 -0.7182 -0.2519 -0.1107 0.1287 0.2606 0.3196 0.3883 0.4783 0.5110 0.7047 0.7141 0.7956 0.9170 0.9941 1.0055 1.0383 1.0812 1.6627 1.6690 1.8006 1.8214 2.0490 2.0669 4.3616 4.3831 4.5372 4.5550 4.5801 4.6139 5.4911 5.5869 5.6060 5.6880 8.6448 8.6525 8.8863 8.8888 8.8929 8.9241 9.2366 9.5254 9.7190 9.7843 10.0100 10.1285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0437 1.0819 1.0833 1.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4040 ( 3349 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9308 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.5368 -17.5297 -17.3670 -17.3466 -17.2819 -17.2750 -17.2469 -17.2402 -0.6020 -0.5675 -0.1511 -0.0862 0.0751 0.1242 0.2239 0.2767 0.3318 0.3438 0.5046 0.5268 0.8757 0.9875 0.9929 0.9997 1.0709 1.1098 1.6382 1.6499 1.7514 1.7594 1.9947 2.0017 4.4085 4.4281 4.5123 4.5266 4.6015 4.6189 5.3750 5.4436 5.5772 5.7091 8.7597 8.7615 8.8345 8.8371 8.8522 8.8824 9.3121 9.5088 9.7905 9.8841 10.5074 10.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0087 1.0249 1.0798 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.5386 ( 3344 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7064 -44.0178 -44.0176 -43.5961 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5320 -38.5316 -38.1630 -38.1629 -17.4733 -17.4640 -17.3520 -17.3321 -17.2968 -17.2901 -17.2623 -17.2449 -0.5142 -0.4454 -0.1660 -0.0905 -0.0768 0.0546 0.1071 0.1101 0.2837 0.3274 0.5160 0.5233 0.8489 0.8863 0.8969 0.9677 1.2653 1.2853 1.5850 1.5978 1.7020 1.7123 1.9019 1.9102 4.4122 4.4271 4.4623 4.4828 4.6467 4.6572 5.2723 5.3434 5.6069 5.7216 8.7632 8.7674 8.8158 8.8439 8.8694 8.8718 9.3898 9.4638 9.7820 9.9175 11.3602 11.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 1.0049 1.0832 0.9572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.6733 ( 3349 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5357 -38.5352 -38.1626 -38.1625 -17.4223 -17.4052 -17.3551 -17.3359 -17.3171 -17.2956 -17.2716 -17.2479 -0.5025 -0.3917 -0.2985 -0.1536 -0.1290 0.0372 0.0950 0.1093 0.3122 0.3443 0.5787 0.6200 0.7159 0.7771 0.8451 0.9145 1.4506 1.4665 1.5384 1.5716 1.6658 1.6812 1.7755 1.8046 4.3951 4.4098 4.4424 4.4565 4.6748 4.6808 5.2291 5.2962 5.6302 5.7269 8.7307 8.7382 8.8013 8.8227 8.9075 8.9215 9.4480 9.4505 9.7686 9.9292 12.2723 12.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 1.0019 1.0781 0.9445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.0000 ( 3323 PWs) bands (ev): -74.7426 -74.7426 -69.7072 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.5763 -17.5680 -17.4819 -17.4693 -17.2632 -17.2551 -17.2292 -17.2255 -0.6966 -0.6486 -0.4632 -0.3393 0.2744 0.2773 0.5054 0.5440 0.6439 0.7293 0.7459 0.8024 0.9114 1.0485 1.0866 1.1296 1.1798 1.2241 1.2577 1.2859 1.8524 1.8953 1.9589 1.9929 4.2675 4.2748 4.5043 4.5165 4.6644 4.6701 5.5943 5.6548 5.8168 5.8330 8.5101 8.5128 8.9355 8.9416 8.9455 8.9504 9.4072 9.4893 9.8125 9.8208 10.0269 10.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0829 1.0630 0.6534 0.5922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1347 ( 3340 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9320 -38.9318 -38.5137 -38.5135 -38.1651 -38.1651 -17.5643 -17.5559 -17.4730 -17.4603 -17.2650 -17.2574 -17.2312 -17.2281 -0.6587 -0.6136 -0.4394 -0.3198 0.2330 0.2564 0.4715 0.4746 0.6304 0.7245 0.7403 0.7670 0.8879 0.9519 1.0616 1.0983 1.1293 1.1445 1.3608 1.3680 1.8579 1.8935 1.9600 1.9899 4.3052 4.3131 4.5154 4.5255 4.6447 4.6521 5.5937 5.6573 5.7548 5.7636 8.5530 8.5567 8.9219 8.9263 8.9293 8.9380 9.4659 9.4667 9.7431 9.7541 10.2586 10.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0828 1.0608 0.8679 0.8406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2693 ( 3327 PWs) bands (ev): -74.7424 -74.7423 -69.7069 -69.7069 -44.0186 -44.0185 -43.5871 -43.5870 -43.1072 -43.1072 -38.9315 -38.9312 -38.5189 -38.5186 -38.1645 -38.1645 -17.5312 -17.5223 -17.4489 -17.4354 -17.2702 -17.2642 -17.2370 -17.2356 -0.5583 -0.5278 -0.3715 -0.2728 0.1508 0.2057 0.3323 0.3735 0.5187 0.5507 0.6366 0.6641 0.8201 0.8853 1.0211 1.0390 1.1692 1.1927 1.4547 1.4764 1.8517 1.8771 1.9479 1.9740 4.3770 4.3862 4.5430 4.5517 4.5910 4.6058 5.5435 5.5742 5.6564 5.7015 8.6564 8.6605 8.8827 8.8858 8.8907 8.9065 9.4089 9.5078 9.7419 9.7539 10.6628 10.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0678 1.0791 1.0616 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4040 ( 3338 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9308 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.4847 -17.4748 -17.4159 -17.4012 -17.2789 -17.2761 -17.2483 -17.2457 -0.4468 -0.4402 -0.2781 -0.2366 0.0421 0.0662 0.1613 0.1829 0.4040 0.4417 0.5225 0.5735 0.8203 0.8647 0.9410 0.9504 1.2813 1.3156 1.5275 1.5480 1.8240 1.8435 1.9183 1.9387 4.4207 4.4293 4.5183 4.5250 4.5898 4.5975 5.3896 5.4180 5.6622 5.7201 8.7663 8.7673 8.8316 8.8344 8.8539 8.8672 9.3882 9.4590 9.8099 9.8449 11.2097 11.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0111 1.0174 1.0562 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.5386 ( 3345 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0178 -44.0176 -43.5961 -43.5959 -43.1062 -43.1062 -38.9301 -38.9297 -38.5320 -38.5315 -38.1630 -38.1629 -17.4362 -17.4245 -17.3824 -17.3658 -17.2945 -17.2913 -17.2644 -17.2564 -0.4452 -0.3941 -0.2982 -0.2485 -0.0606 0.0095 0.0392 0.0543 0.4050 0.4568 0.5009 0.6125 0.7713 0.7950 0.8249 0.8624 1.4169 1.4320 1.5579 1.5680 1.7974 1.8056 1.8855 1.8886 4.4130 4.4209 4.4628 4.4716 4.6264 4.6310 5.2768 5.3075 5.6879 5.7386 8.7590 8.7627 8.8194 8.8318 8.8783 8.8804 9.4141 9.4410 9.8576 9.9191 11.9287 12.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0012 1.0024 1.0232 0.9143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.6733 ( 3347 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9298 -38.9293 -38.5357 -38.5352 -38.1626 -38.1625 -17.4012 -17.3871 -17.3540 -17.3369 -17.3189 -17.3079 -17.2791 -17.2648 -0.5098 -0.4437 -0.3810 -0.3020 -0.0599 0.0344 0.0596 0.0612 0.4612 0.4655 0.5471 0.6039 0.6567 0.7297 0.7995 0.8215 1.4971 1.5161 1.5457 1.5699 1.7847 1.7982 1.8370 1.8539 4.3815 4.3905 4.4430 4.4480 4.6487 4.6517 5.2268 5.2561 5.7057 5.7491 8.7272 8.7323 8.8028 8.8123 8.9250 8.9313 9.4439 9.4468 9.8817 9.9538 12.7109 12.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 1.0008 0.9915 0.8848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.0000 ( 3331 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.6118 -17.6003 -17.4382 -17.4097 -17.2854 -17.2562 -17.2387 -17.2268 -0.8331 -0.7966 -0.4816 -0.2794 0.2729 0.2813 0.5240 0.5354 0.5402 0.7175 0.7659 0.8311 0.9983 1.0341 1.0776 1.1191 1.3186 1.3621 1.4157 1.4183 1.7857 1.7884 2.0025 2.0253 4.2477 4.2672 4.4831 4.5173 4.6676 4.6827 5.4156 5.5912 5.7872 5.8328 8.5136 8.5164 8.9356 8.9459 8.9557 8.9770 9.1817 9.2616 9.8125 9.8357 9.9329 10.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0168 1.0826 0.7612 0.5929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1347 ( 3332 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9320 -38.9319 -38.5137 -38.5135 -38.1651 -38.1651 -17.5987 -17.5870 -17.4315 -17.4025 -17.2862 -17.2587 -17.2394 -17.2294 -0.7979 -0.7697 -0.4541 -0.2634 0.1833 0.2501 0.4335 0.4857 0.6681 0.6927 0.7950 0.8721 0.8929 1.0095 1.0542 1.1233 1.1330 1.2388 1.5319 1.5458 1.7680 1.7873 1.9823 2.0159 4.2849 4.3068 4.4981 4.5251 4.6454 4.6655 5.4198 5.6130 5.7317 5.7637 8.5562 8.5635 8.9192 8.9297 8.9386 8.9638 9.2597 9.3036 9.7439 9.7747 10.1384 10.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0178 1.0826 0.9325 0.8401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2693 ( 3331 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5189 -38.5187 -38.1645 -38.1645 -17.5625 -17.5500 -17.4139 -17.3835 -17.2883 -17.2662 -17.2414 -17.2373 -0.7051 -0.7041 -0.3791 -0.2337 0.0718 0.1913 0.2907 0.3755 0.5811 0.5909 0.7405 0.7792 0.8956 0.9897 1.0402 1.0931 1.1187 1.1376 1.6292 1.6416 1.7184 1.7645 1.9544 1.9984 4.3568 4.3833 4.5318 4.5502 4.5858 4.6232 5.4243 5.5994 5.6201 5.6630 8.6588 8.6692 8.8831 8.8866 8.8925 8.9288 9.2659 9.5857 9.6437 9.7243 10.4354 10.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0191 1.0832 1.0813 1.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4040 ( 3341 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9307 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.5115 -17.4973 -17.3913 -17.3591 -17.2912 -17.2792 -17.2504 -17.2440 -0.6364 -0.5944 -0.2917 -0.2420 0.0279 0.0639 0.1829 0.2052 0.3914 0.4753 0.5674 0.6138 0.9279 1.0163 1.0579 1.0892 1.1351 1.2240 1.6570 1.6811 1.6968 1.7266 1.9477 1.9721 4.4051 4.4295 4.5102 4.5277 4.5901 4.6117 5.3612 5.4608 5.5642 5.7117 8.7687 8.7706 8.8337 8.8375 8.8489 8.8847 9.3048 9.5272 9.7405 9.8128 10.9173 11.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0068 1.0310 1.0760 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.5386 ( 3342 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0178 -44.0176 -43.5961 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5319 -38.5316 -38.1630 -38.1629 -17.4579 -17.4400 -17.3716 -17.3385 -17.2989 -17.2937 -17.2669 -17.2464 -0.6097 -0.5261 -0.3241 -0.2645 -0.0825 0.0561 0.0574 0.1234 0.3457 0.4240 0.4954 0.5801 0.8788 0.8831 0.9013 1.0340 1.3665 1.4080 1.6441 1.6741 1.7071 1.7253 1.9175 1.9211 4.4076 4.4274 4.4547 4.4797 4.6320 4.6446 5.2689 5.3595 5.6025 5.7433 8.7606 8.7657 8.8096 8.8445 8.8789 8.8821 9.3744 9.4587 9.7531 9.9153 11.6513 11.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0010 1.0066 1.0833 0.9012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.6733 ( 3335 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5356 -38.5353 -38.1626 -38.1625 -17.4187 -17.3914 -17.3621 -17.3298 -17.3226 -17.2953 -17.2803 -17.2478 -0.6298 -0.5069 -0.4272 -0.2930 -0.1290 0.0210 0.1010 0.1203 0.3747 0.4250 0.4677 0.5994 0.7436 0.7822 0.8579 0.9777 1.5606 1.5691 1.6413 1.6592 1.6917 1.7215 1.8379 1.8633 4.3844 4.4075 4.4376 4.4511 4.6587 4.6665 5.2244 5.3090 5.6369 5.7579 8.7270 8.7364 8.7954 8.8222 8.9161 8.9333 9.4313 9.4342 9.7524 9.9533 12.4527 12.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0025 1.0751 0.8584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.0000 ( 3332 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1078 -43.1078 -38.9321 -38.9321 -38.5117 -38.5117 -38.1654 -38.1653 -17.5575 -17.5422 -17.4833 -17.4609 -17.2821 -17.2693 -17.2400 -17.2346 -0.7494 -0.6784 -0.6158 -0.4827 0.2710 0.2746 0.6237 0.6307 0.6719 0.7335 0.7525 0.8079 1.0986 1.1437 1.1740 1.2149 1.2292 1.2800 1.3295 1.3758 1.7342 1.7482 1.8721 1.8937 4.2520 4.2600 4.4911 4.5062 4.6831 4.6897 5.4214 5.4991 5.7964 5.8166 8.5323 8.5346 8.9478 8.9496 8.9526 8.9685 9.2476 9.2621 9.8215 9.8319 10.5825 10.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0183 1.0473 0.7285 0.6539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1347 ( 3324 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9320 -38.9319 -38.5137 -38.5136 -38.1651 -38.1651 -17.5465 -17.5310 -17.4747 -17.4519 -17.2831 -17.2710 -17.2411 -17.2364 -0.7190 -0.6565 -0.5921 -0.4693 0.1908 0.2182 0.4715 0.5042 0.7555 0.8124 0.8184 0.8802 1.0004 1.0607 1.1253 1.1757 1.2163 1.2482 1.4041 1.4100 1.7347 1.7621 1.8597 1.8939 4.2902 4.2995 4.5036 4.5155 4.6613 4.6700 5.4327 5.5188 5.7408 5.7565 8.5744 8.5782 8.9313 8.9343 8.9361 8.9543 9.2969 9.3202 9.7537 9.7676 10.7504 10.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0215 1.0566 0.9081 0.8626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2693 ( 3327 PWs) bands (ev): -74.7424 -74.7423 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5189 -38.5187 -38.1645 -38.1645 -17.5165 -17.5004 -17.4513 -17.4276 -17.2862 -17.2762 -17.2442 -17.2420 -0.6418 -0.6135 -0.5238 -0.4436 0.0706 0.1151 0.2868 0.3199 0.6830 0.7097 0.8073 0.8413 0.9475 1.0468 1.0983 1.1378 1.2190 1.2595 1.4629 1.5118 1.7341 1.7865 1.8408 1.8977 4.3636 4.3753 4.5345 4.5423 4.6021 4.6179 5.4542 5.5509 5.6242 5.6333 8.6745 8.6793 8.8872 8.8903 8.8978 8.9177 9.3620 9.4797 9.6554 9.6796 11.0882 11.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0286 1.0709 1.0802 1.0769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4040 ( 3331 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9307 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.4753 -17.4585 -17.4196 -17.3951 -17.2909 -17.2852 -17.2509 -17.2485 -0.5871 -0.5601 -0.4495 -0.4435 -0.0035 0.0085 0.1381 0.1463 0.4839 0.5217 0.7198 0.7424 0.9303 1.0211 1.0403 1.0468 1.3205 1.3944 1.5568 1.6007 1.7502 1.8008 1.8552 1.9025 4.4117 4.4225 4.5214 4.5289 4.5836 4.5937 5.3966 5.4452 5.5959 5.6563 8.7764 8.7774 8.8363 8.8391 8.8572 8.8733 9.3900 9.4883 9.7073 9.7258 11.5416 11.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0125 1.0255 1.0830 1.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.5386 ( 3338 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0178 -44.0176 -43.5960 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5319 -38.5316 -38.1630 -38.1629 -17.4343 -17.4173 -17.3872 -17.3634 -17.2985 -17.2967 -17.2618 -17.2533 -0.6095 -0.5383 -0.4886 -0.4291 -0.0615 -0.0111 0.0295 0.0500 0.4166 0.4262 0.6745 0.7130 0.8449 0.8683 0.8913 0.9733 1.4981 1.5336 1.6378 1.6603 1.7888 1.8082 1.8806 1.8933 4.4114 4.4206 4.4596 4.4707 4.6226 4.6283 5.3003 5.3411 5.6477 5.7100 8.7600 8.7632 8.8174 8.8331 8.8860 8.8880 9.4059 9.4397 9.7724 9.8435 12.1540 12.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0020 1.0047 1.0686 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.6733 ( 3339 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5356 -38.5353 -38.1626 -38.1625 -17.4072 -17.3922 -17.3592 -17.3417 -17.3148 -17.3032 -17.2710 -17.2567 -0.6569 -0.5818 -0.5230 -0.4475 -0.0714 -0.0034 0.0188 0.0205 0.4167 0.4648 0.6015 0.7083 0.7142 0.7898 0.8231 0.9133 1.6256 1.6371 1.6748 1.6914 1.8053 1.8212 1.8667 1.8825 4.3817 4.3935 4.4401 4.4451 4.6472 4.6509 5.2503 5.2882 5.6862 5.7407 8.7271 8.7321 8.7996 8.8115 8.9281 8.9355 9.4212 9.4239 9.8107 9.9006 12.8009 13.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 1.0016 1.0258 0.9086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.0000 ( 3325 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1078 -43.1078 -38.9321 -38.9321 -38.5117 -38.5117 -38.1654 -38.1653 -17.5337 -17.5225 -17.4793 -17.4639 -17.2935 -17.2864 -17.2470 -17.2442 -0.7660 -0.7228 -0.6820 -0.6172 0.2694 0.2709 0.6945 0.7091 0.7447 0.7462 0.7543 0.8072 1.1255 1.1614 1.2216 1.2512 1.3432 1.3949 1.5073 1.5142 1.5759 1.6269 1.7621 1.7623 4.2412 4.2442 4.4858 4.4925 4.6983 4.7011 5.3137 5.3493 5.7875 5.7964 8.5501 8.5508 8.9532 8.9549 8.9682 8.9762 9.1536 9.1558 9.8325 9.8371 11.2413 11.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0027 1.0055 0.7604 0.7283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1347 ( 3319 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7071 -44.0190 -44.0189 -43.5835 -43.5835 -43.1076 -43.1076 -38.9319 -38.9319 -38.5136 -38.5136 -38.1651 -38.1651 -17.5239 -17.5127 -17.4702 -17.4548 -17.2942 -17.2875 -17.2476 -17.2452 -0.7403 -0.6982 -0.6694 -0.6066 0.1748 0.1861 0.4750 0.4901 0.8818 0.9015 0.9195 0.9679 1.0237 1.0819 1.1538 1.2030 1.3570 1.3853 1.4850 1.5223 1.5873 1.6209 1.7534 1.7686 4.2806 4.2845 4.4987 4.5039 4.6759 4.6796 5.3388 5.3790 5.7339 5.7417 8.5923 8.5937 8.9367 8.9384 8.9522 8.9607 9.2123 9.2252 9.7662 9.7724 11.3638 11.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0045 1.0093 0.9269 0.9057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2693 ( 3324 PWs) bands (ev): -74.7424 -74.7423 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5188 -38.5187 -38.1645 -38.1645 -17.4973 -17.4865 -17.4456 -17.4304 -17.2962 -17.2904 -17.2494 -17.2482 -0.6768 -0.6536 -0.6294 -0.5886 0.0390 0.0550 0.2619 0.2743 0.7747 0.7903 0.9554 0.9999 1.0942 1.1036 1.1304 1.1642 1.3418 1.4110 1.4614 1.5653 1.6217 1.6344 1.7507 1.7931 4.3567 4.3620 4.5326 4.5355 4.6145 4.6212 5.4070 5.4596 5.6045 5.6145 8.6906 8.6927 8.8919 8.8932 8.9120 8.9208 9.3550 9.4015 9.6344 9.6429 11.6455 11.6827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0147 1.0306 1.0833 1.0824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4040 ( 3319 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5917 -43.5917 -43.1067 -43.1067 -38.9307 -38.9306 -38.5256 -38.5255 -38.1637 -38.1637 -17.4617 -17.4520 -17.4124 -17.3983 -17.2987 -17.2950 -17.2525 -17.2516 -0.6470 -0.6128 -0.5965 -0.5734 -0.0373 -0.0333 0.1011 0.1045 0.5454 0.5580 0.8394 0.8645 1.0654 1.0686 1.0847 1.1277 1.4414 1.5319 1.5884 1.6563 1.6749 1.7168 1.7761 1.8304 4.4082 4.4131 4.5322 4.5353 4.5788 4.5840 5.4292 5.4633 5.5498 5.5658 8.7851 8.7858 8.8424 8.8440 8.8651 8.8724 9.4465 9.5106 9.6020 9.6186 12.0166 12.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0205 1.0320 1.0705 1.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.5386 ( 3327 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0177 -44.0177 -43.5960 -43.5959 -43.1062 -43.1062 -38.9300 -38.9299 -38.5318 -38.5317 -38.1630 -38.1630 -17.4281 -17.4202 -17.3799 -17.3687 -17.3013 -17.3008 -17.2572 -17.2538 -0.6846 -0.6489 -0.5833 -0.5524 -0.0606 -0.0427 -0.0049 0.0017 0.4104 0.4165 0.7616 0.7985 0.8877 0.9016 0.9817 1.0484 1.6135 1.6536 1.7249 1.7519 1.7700 1.7822 1.8335 1.8617 4.4133 4.4173 4.4628 4.4681 4.6208 4.6235 5.3369 5.3563 5.6320 5.6595 8.7619 8.7635 8.8223 8.8294 8.8920 8.8930 9.4212 9.4360 9.7218 9.7521 12.5042 12.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0043 1.0062 1.0774 1.0588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.6733 ( 3326 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5985 -43.5985 -43.1059 -43.1059 -38.9296 -38.9295 -38.5355 -38.5354 -38.1626 -38.1625 -17.4073 -17.4014 -17.3578 -17.3511 -17.3071 -17.3024 -17.2606 -17.2550 -0.7309 -0.7003 -0.5881 -0.5581 -0.0505 -0.0488 -0.0444 -0.0125 0.3552 0.3862 0.6957 0.7487 0.7886 0.7964 0.9165 0.9878 1.7180 1.7315 1.7666 1.7968 1.8246 1.8513 1.8743 1.8862 4.3844 4.3899 4.4407 4.4428 4.6467 4.6485 5.2839 5.3013 5.6891 5.7138 8.7285 8.7309 8.8007 8.8061 8.9328 8.9359 9.4054 9.4069 9.7858 9.8259 12.9749 13.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0014 1.0021 1.0213 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.0000 ( 3325 PWs) bands (ev): -74.7426 -74.7426 -69.7072 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.7017 -17.6990 -17.3514 -17.3318 -17.2751 -17.2501 -17.2283 -17.2202 -1.0178 -1.0161 -0.2641 -0.1576 0.2874 0.2938 0.3567 0.3655 0.5826 0.7119 0.7796 0.7823 0.8210 0.8300 0.8892 0.9024 1.5075 1.5206 1.7212 1.7471 1.9334 1.9499 2.2042 2.2126 4.2427 4.2578 4.4798 4.5020 4.6410 4.6515 5.4574 5.5796 5.7869 5.8163 8.3893 8.4397 8.5477 8.5894 8.9519 8.9569 8.9639 8.9787 9.7752 9.8192 9.8348 9.8730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0298 1.0804 0.7624 0.6553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429-0.1347 ( 3336 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5835 -43.5835 -43.1076 -43.1076 -38.9319 -38.9318 -38.5136 -38.5136 -38.1651 -38.1651 -17.6854 -17.6826 -17.3481 -17.3284 -17.2760 -17.2527 -17.2291 -17.2227 -0.9731 -0.9690 -0.2432 -0.1401 0.2120 0.2771 0.3702 0.4629 0.5430 0.6544 0.6687 0.7130 0.8789 0.9029 0.9234 0.9297 1.3147 1.3427 1.7668 1.7963 1.8975 1.9209 2.1826 2.1913 4.2801 4.2962 4.4993 4.5165 4.6232 4.6377 5.4607 5.5907 5.7271 5.7411 8.4991 8.5157 8.6709 8.7240 8.9396 8.9410 8.9469 8.9658 9.7595 9.7769 9.8188 9.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0310 1.0825 0.9439 0.9074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429-0.2693 ( 3340 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5189 -38.5187 -38.1645 -38.1645 -17.6397 -17.6367 -17.3400 -17.3204 -17.2785 -17.2606 -17.2314 -17.2301 -0.8503 -0.8374 -0.1846 -0.0993 0.1461 0.2692 0.3579 0.4191 0.4313 0.5477 0.6270 0.7371 0.8441 0.8517 1.0067 1.0174 1.0272 1.0852 1.7529 1.7830 1.8139 1.8346 2.1236 2.1299 4.3524 4.3705 4.5417 4.5582 4.5770 4.6087 5.4670 5.5771 5.5910 5.6159 8.6336 8.6374 8.8955 8.8990 8.9007 8.9310 9.0347 9.2520 9.6525 9.7830 9.8540 9.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0335 1.0798 1.0825 1.0822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429-0.4040 ( 3340 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5917 -43.1067 -43.1066 -38.9307 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.5734 -17.5700 -17.3319 -17.3149 -17.2817 -17.2748 -17.2411 -17.2343 -0.6822 -0.6509 -0.1011 -0.0744 0.1422 0.1566 0.2166 0.2935 0.3325 0.4840 0.5457 0.5684 0.8330 0.8852 0.9671 1.0187 1.0417 1.0696 1.6637 1.6782 1.7196 1.7483 2.0239 2.0257 4.4025 4.4187 4.5210 4.5324 4.6172 4.6329 5.3914 5.4504 5.5253 5.6352 8.7513 8.7529 8.8400 8.8419 8.8631 8.8881 9.3001 9.5439 9.7606 9.8076 10.0997 10.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0115 1.0272 1.0596 1.0760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429-0.5386 ( 3340 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0177 -44.0176 -43.5960 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5319 -38.5316 -38.1630 -38.1629 -17.4996 -17.4950 -17.3330 -17.3231 -17.2926 -17.2846 -17.2505 -17.2371 -0.5190 -0.4573 -0.1193 -0.0767 -0.0176 0.0625 0.2042 0.2157 0.2270 0.3272 0.4519 0.5824 0.9080 0.9159 0.9373 1.0202 1.1109 1.1240 1.5744 1.5885 1.6538 1.6715 1.8650 1.8760 4.4147 4.4249 4.4776 4.4950 4.6733 4.6826 5.2994 5.3585 5.5548 5.6494 8.7694 8.7722 8.8239 8.8467 8.8574 8.8588 9.4037 9.4820 9.7261 9.8239 11.0383 11.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0020 1.0065 1.0725 1.0673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429-0.6733 ( 3343 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5356 -38.5353 -38.1625 -38.1625 -17.4359 -17.4265 -17.3598 -17.3498 -17.3009 -17.2864 -17.2537 -17.2387 -0.4232 -0.3128 -0.1987 -0.1851 -0.0547 0.0249 0.0670 0.0968 0.3395 0.3406 0.5888 0.6896 0.7484 0.7882 0.8173 0.9698 1.3556 1.3671 1.5144 1.5513 1.5933 1.6230 1.6690 1.7193 4.4087 4.4151 4.4558 4.4719 4.7071 4.7119 5.2616 5.3166 5.5783 5.6573 8.7373 8.7430 8.8083 8.8256 8.8897 8.9004 9.4570 9.4592 9.7007 9.8273 12.0298 12.1297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0009 1.0029 1.0801 1.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2857 0.0000 ( 3330 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.6503 -17.6447 -17.4068 -17.3882 -17.2718 -17.2498 -17.2305 -17.2216 -0.8749 -0.8607 -0.3490 -0.1739 0.2787 0.2860 0.4444 0.4603 0.5015 0.7149 0.7634 0.7829 0.8855 0.9388 0.9809 1.0000 1.3965 1.4183 1.4705 1.4888 1.8626 1.8903 2.1002 2.1188 4.2528 4.2702 4.4882 4.5156 4.6523 4.6651 5.5022 5.6445 5.7962 5.8327 8.4914 8.4941 8.9360 8.9449 8.9542 8.9688 9.0034 9.0752 9.7121 9.8117 9.8308 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0488 1.0707 0.7291 0.5933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2857-0.1347 ( 3329 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9319 -38.9318 -38.5137 -38.5135 -38.1651 -38.1651 -17.6357 -17.6300 -17.4011 -17.3822 -17.2729 -17.2524 -17.2318 -17.2245 -0.8328 -0.8230 -0.3237 -0.1546 0.2103 0.2716 0.4153 0.4512 0.5666 0.6744 0.6941 0.8018 0.8752 0.9479 0.9591 1.0097 1.1674 1.2283 1.5988 1.6104 1.8456 1.8742 2.0860 2.1053 4.2901 4.3088 4.5035 4.5255 4.6325 4.6496 5.5032 5.6557 5.7362 5.7566 8.5385 8.5420 8.9198 8.9311 8.9380 8.9568 9.1367 9.1647 9.7471 9.7694 9.8488 9.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0492 1.0622 0.9208 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2857-0.2693 ( 3332 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0185 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9312 -38.5189 -38.5187 -38.1645 -38.1645 -17.5951 -17.5889 -17.3860 -17.3663 -17.2763 -17.2605 -17.2354 -17.2331 -0.7238 -0.7182 -0.2520 -0.1107 0.1287 0.2607 0.3196 0.3884 0.4783 0.5109 0.7047 0.7141 0.7957 0.9169 0.9941 1.0055 1.0384 1.0812 1.6627 1.6690 1.8006 1.8214 2.0490 2.0668 4.3616 4.3831 4.5372 4.5550 4.5801 4.6139 5.4911 5.5869 5.6060 5.6880 8.6448 8.6525 8.8863 8.8888 8.8929 8.9241 9.2366 9.5254 9.7190 9.7843 10.0100 10.1285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0437 1.0819 1.0833 1.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2857-0.4040 ( 3349 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9308 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.5368 -17.5298 -17.3671 -17.3466 -17.2819 -17.2750 -17.2469 -17.2402 -0.6020 -0.5675 -0.1511 -0.0862 0.0751 0.1243 0.2239 0.2767 0.3318 0.3438 0.5046 0.5268 0.8757 0.9875 0.9929 0.9997 1.0709 1.1098 1.6382 1.6500 1.7514 1.7594 1.9947 2.0016 4.4085 4.4282 4.5123 4.5266 4.6015 4.6189 5.3750 5.4436 5.5772 5.7091 8.7597 8.7616 8.8345 8.8371 8.8522 8.8824 9.3121 9.5088 9.7905 9.8841 10.5074 10.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0087 1.0249 1.0798 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2857-0.5386 ( 3344 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7064 -44.0178 -44.0176 -43.5961 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5320 -38.5316 -38.1630 -38.1629 -17.4733 -17.4640 -17.3520 -17.3321 -17.2969 -17.2901 -17.2622 -17.2449 -0.5142 -0.4453 -0.1660 -0.0905 -0.0768 0.0546 0.1071 0.1101 0.2837 0.3274 0.5160 0.5233 0.8489 0.8863 0.8969 0.9677 1.2653 1.2853 1.5850 1.5978 1.7020 1.7122 1.9018 1.9102 4.4122 4.4271 4.4623 4.4828 4.6467 4.6572 5.2723 5.3434 5.6069 5.7216 8.7632 8.7674 8.8158 8.8439 8.8694 8.8718 9.3898 9.4638 9.7820 9.9175 11.3602 11.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 1.0049 1.0832 0.9572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2857-0.6733 ( 3349 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5357 -38.5352 -38.1626 -38.1625 -17.4223 -17.4052 -17.3551 -17.3359 -17.3171 -17.2956 -17.2716 -17.2479 -0.5025 -0.3917 -0.2985 -0.1536 -0.1290 0.0372 0.0950 0.1093 0.3122 0.3443 0.5787 0.6200 0.7160 0.7771 0.8450 0.9145 1.4505 1.4666 1.5384 1.5716 1.6659 1.6812 1.7755 1.8046 4.3951 4.4099 4.4424 4.4565 4.6748 4.6808 5.2291 5.2962 5.6302 5.7269 8.7307 8.7382 8.8013 8.8227 8.9074 8.9215 9.4480 9.4505 9.7686 9.9292 12.2724 12.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 1.0019 1.0781 0.9445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4286 0.0000 ( 3323 PWs) bands (ev): -74.7426 -74.7426 -69.7072 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.5763 -17.5680 -17.4819 -17.4693 -17.2632 -17.2552 -17.2292 -17.2255 -0.6966 -0.6486 -0.4632 -0.3393 0.2744 0.2773 0.5055 0.5440 0.6440 0.7292 0.7459 0.8024 0.9114 1.0485 1.0866 1.1296 1.1798 1.2241 1.2577 1.2859 1.8523 1.8954 1.9590 1.9929 4.2675 4.2748 4.5043 4.5165 4.6644 4.6701 5.5943 5.6548 5.8168 5.8330 8.5101 8.5128 8.9355 8.9416 8.9455 8.9504 9.4072 9.4893 9.8125 9.8208 10.0269 10.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0829 1.0630 0.6534 0.5922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4286-0.1347 ( 3340 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9320 -38.9318 -38.5137 -38.5135 -38.1651 -38.1651 -17.5643 -17.5559 -17.4731 -17.4602 -17.2650 -17.2574 -17.2312 -17.2281 -0.6586 -0.6136 -0.4395 -0.3197 0.2329 0.2564 0.4715 0.4746 0.6304 0.7245 0.7403 0.7670 0.8879 0.9519 1.0617 1.0984 1.1293 1.1445 1.3608 1.3680 1.8579 1.8935 1.9600 1.9899 4.3052 4.3131 4.5154 4.5255 4.6447 4.6521 5.5937 5.6573 5.7548 5.7636 8.5530 8.5567 8.9219 8.9263 8.9293 8.9380 9.4659 9.4667 9.7431 9.7541 10.2586 10.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0828 1.0608 0.8679 0.8406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4286-0.2693 ( 3327 PWs) bands (ev): -74.7424 -74.7423 -69.7069 -69.7069 -44.0186 -44.0185 -43.5871 -43.5870 -43.1072 -43.1072 -38.9315 -38.9312 -38.5189 -38.5186 -38.1645 -38.1645 -17.5311 -17.5223 -17.4489 -17.4354 -17.2701 -17.2643 -17.2370 -17.2356 -0.5582 -0.5278 -0.3715 -0.2727 0.1508 0.2057 0.3323 0.3735 0.5187 0.5507 0.6366 0.6641 0.8201 0.8852 1.0211 1.0390 1.1692 1.1927 1.4546 1.4765 1.8517 1.8771 1.9480 1.9739 4.3770 4.3862 4.5430 4.5517 4.5910 4.6058 5.5435 5.5742 5.6564 5.7015 8.6564 8.6605 8.8827 8.8858 8.8907 8.9065 9.4089 9.5078 9.7419 9.7539 10.6628 10.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0678 1.0791 1.0616 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4286-0.4040 ( 3338 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9308 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.4847 -17.4748 -17.4160 -17.4012 -17.2789 -17.2761 -17.2483 -17.2457 -0.4468 -0.4401 -0.2781 -0.2366 0.0420 0.0662 0.1613 0.1829 0.4040 0.4417 0.5226 0.5735 0.8203 0.8647 0.9410 0.9504 1.2813 1.3156 1.5275 1.5480 1.8240 1.8436 1.9184 1.9387 4.4207 4.4293 4.5184 4.5250 4.5898 4.5975 5.3897 5.4180 5.6622 5.7201 8.7663 8.7673 8.8316 8.8344 8.8539 8.8672 9.3882 9.4590 9.8099 9.8449 11.2097 11.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0111 1.0174 1.0562 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4286-0.5386 ( 3345 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0178 -44.0176 -43.5961 -43.5959 -43.1062 -43.1062 -38.9301 -38.9297 -38.5320 -38.5315 -38.1630 -38.1629 -17.4362 -17.4245 -17.3825 -17.3658 -17.2946 -17.2912 -17.2644 -17.2564 -0.4452 -0.3941 -0.2982 -0.2485 -0.0606 0.0095 0.0392 0.0543 0.4050 0.4568 0.5009 0.6125 0.7712 0.7950 0.8249 0.8624 1.4169 1.4320 1.5579 1.5680 1.7973 1.8057 1.8856 1.8886 4.4130 4.4209 4.4628 4.4716 4.6264 4.6310 5.2768 5.3075 5.6879 5.7386 8.7590 8.7627 8.8194 8.8318 8.8783 8.8804 9.4141 9.4410 9.8576 9.9191 11.9287 12.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0012 1.0024 1.0232 0.9143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4286-0.6733 ( 3347 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9298 -38.9293 -38.5357 -38.5352 -38.1626 -38.1625 -17.4011 -17.3871 -17.3540 -17.3369 -17.3189 -17.3078 -17.2790 -17.2648 -0.5098 -0.4437 -0.3810 -0.3019 -0.0599 0.0344 0.0596 0.0612 0.4612 0.4655 0.5471 0.6039 0.6567 0.7297 0.7995 0.8214 1.4971 1.5162 1.5457 1.5699 1.7848 1.7982 1.8370 1.8539 4.3815 4.3905 4.4430 4.4480 4.6487 4.6517 5.2268 5.2561 5.7057 5.7491 8.7272 8.7324 8.8028 8.8123 8.9249 8.9314 9.4439 9.4468 9.8817 9.9538 12.7110 12.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 1.0008 0.9915 0.8848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.0000 ( 3331 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1077 -43.1077 -38.9321 -38.9321 -38.5117 -38.5117 -38.1653 -38.1653 -17.6118 -17.6003 -17.4382 -17.4097 -17.2853 -17.2563 -17.2387 -17.2268 -0.8331 -0.7967 -0.4816 -0.2793 0.2729 0.2813 0.5241 0.5353 0.5402 0.7174 0.7659 0.8310 0.9984 1.0340 1.0776 1.1191 1.3186 1.3621 1.4157 1.4183 1.7857 1.7884 2.0025 2.0253 4.2477 4.2672 4.4831 4.5173 4.6676 4.6827 5.4156 5.5912 5.7872 5.8329 8.5136 8.5165 8.9356 8.9459 8.9557 8.9770 9.1817 9.2616 9.8125 9.8357 9.9329 10.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0168 1.0826 0.7612 0.5929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857-0.1347 ( 3332 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7072 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9320 -38.9319 -38.5137 -38.5135 -38.1651 -38.1651 -17.5987 -17.5870 -17.4316 -17.4025 -17.2861 -17.2587 -17.2394 -17.2294 -0.7978 -0.7698 -0.4541 -0.2633 0.1833 0.2501 0.4335 0.4857 0.6681 0.6927 0.7950 0.8721 0.8930 1.0095 1.0542 1.1233 1.1330 1.2388 1.5319 1.5459 1.7680 1.7873 1.9823 2.0159 4.2849 4.3068 4.4981 4.5251 4.6454 4.6655 5.4198 5.6130 5.7317 5.7637 8.5561 8.5635 8.9192 8.9297 8.9386 8.9638 9.2597 9.3036 9.7439 9.7747 10.1384 10.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0178 1.0826 0.9325 0.8401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857-0.2693 ( 3331 PWs) bands (ev): -74.7424 -74.7424 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5189 -38.5187 -38.1645 -38.1645 -17.5625 -17.5500 -17.4139 -17.3834 -17.2883 -17.2662 -17.2414 -17.2373 -0.7050 -0.7041 -0.3791 -0.2336 0.0718 0.1913 0.2907 0.3755 0.5811 0.5909 0.7405 0.7792 0.8956 0.9896 1.0402 1.0931 1.1187 1.1376 1.6292 1.6417 1.7184 1.7645 1.9545 1.9983 4.3568 4.3833 4.5318 4.5502 4.5858 4.6232 5.4243 5.5994 5.6201 5.6630 8.6588 8.6693 8.8831 8.8866 8.8925 8.9288 9.2659 9.5857 9.6437 9.7243 10.4354 10.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0191 1.0832 1.0813 1.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857-0.4040 ( 3341 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9307 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.5115 -17.4974 -17.3914 -17.3591 -17.2911 -17.2793 -17.2504 -17.2440 -0.6364 -0.5944 -0.2918 -0.2420 0.0279 0.0639 0.1829 0.2052 0.3914 0.4753 0.5674 0.6138 0.9278 1.0163 1.0579 1.0892 1.1351 1.2240 1.6570 1.6811 1.6968 1.7267 1.9477 1.9721 4.4051 4.4295 4.5102 4.5277 4.5901 4.6117 5.3612 5.4608 5.5642 5.7117 8.7687 8.7706 8.8337 8.8375 8.8489 8.8847 9.3048 9.5272 9.7405 9.8128 10.9174 11.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0068 1.0310 1.0760 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857-0.5386 ( 3342 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0178 -44.0176 -43.5961 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5319 -38.5316 -38.1630 -38.1629 -17.4578 -17.4401 -17.3716 -17.3384 -17.2989 -17.2937 -17.2669 -17.2464 -0.6097 -0.5261 -0.3241 -0.2645 -0.0825 0.0561 0.0574 0.1234 0.3457 0.4240 0.4954 0.5801 0.8787 0.8831 0.9013 1.0339 1.3665 1.4080 1.6440 1.6741 1.7072 1.7253 1.9175 1.9212 4.4076 4.4274 4.4547 4.4797 4.6320 4.6446 5.2689 5.3595 5.6025 5.7434 8.7606 8.7657 8.8096 8.8445 8.8789 8.8821 9.3743 9.4587 9.7531 9.9153 11.6514 11.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0010 1.0066 1.0833 0.9012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857-0.6733 ( 3335 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5356 -38.5353 -38.1626 -38.1625 -17.4187 -17.3915 -17.3621 -17.3298 -17.3226 -17.2953 -17.2803 -17.2478 -0.6298 -0.5069 -0.4272 -0.2930 -0.1290 0.0210 0.1010 0.1203 0.3746 0.4251 0.4677 0.5994 0.7437 0.7822 0.8579 0.9777 1.5606 1.5691 1.6413 1.6592 1.6917 1.7215 1.8379 1.8633 4.3844 4.4075 4.4376 4.4511 4.6587 4.6665 5.2244 5.3090 5.6369 5.7579 8.7270 8.7364 8.7954 8.8222 8.9161 8.9333 9.4313 9.4342 9.7524 9.9533 12.4527 12.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0025 1.0751 0.8584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.4286 0.0000 ( 3332 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1078 -43.1078 -38.9321 -38.9321 -38.5117 -38.5117 -38.1654 -38.1653 -17.5574 -17.5422 -17.4834 -17.4609 -17.2820 -17.2693 -17.2400 -17.2345 -0.7494 -0.6784 -0.6158 -0.4826 0.2711 0.2746 0.6237 0.6307 0.6719 0.7334 0.7526 0.8079 1.0987 1.1436 1.1740 1.2149 1.2292 1.2800 1.3296 1.3757 1.7342 1.7483 1.8721 1.8937 4.2520 4.2600 4.4911 4.5062 4.6831 4.6896 5.4214 5.4991 5.7964 5.8167 8.5323 8.5347 8.9478 8.9496 8.9525 8.9685 9.2476 9.2621 9.8215 9.8319 10.5825 10.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0183 1.0473 0.7285 0.6539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.4286-0.1347 ( 3324 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7071 -44.0190 -44.0189 -43.5836 -43.5835 -43.1076 -43.1076 -38.9320 -38.9319 -38.5137 -38.5136 -38.1651 -38.1651 -17.5465 -17.5311 -17.4747 -17.4519 -17.2831 -17.2710 -17.2411 -17.2364 -0.7190 -0.6565 -0.5921 -0.4692 0.1907 0.2182 0.4714 0.5042 0.7556 0.8124 0.8183 0.8802 1.0004 1.0607 1.1252 1.1757 1.2164 1.2483 1.4041 1.4100 1.7347 1.7621 1.8598 1.8939 4.2902 4.2995 4.5036 4.5155 4.6613 4.6700 5.4327 5.5188 5.7408 5.7565 8.5744 8.5782 8.9313 8.9343 8.9361 8.9543 9.2969 9.3202 9.7537 9.7676 10.7504 10.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0215 1.0566 0.9082 0.8625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.4286-0.2693 ( 3327 PWs) bands (ev): -74.7424 -74.7423 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5189 -38.5187 -38.1645 -38.1645 -17.5164 -17.5005 -17.4513 -17.4276 -17.2861 -17.2763 -17.2442 -17.2419 -0.6417 -0.6135 -0.5238 -0.4435 0.0706 0.1151 0.2868 0.3199 0.6830 0.7097 0.8072 0.8413 0.9475 1.0468 1.0983 1.1378 1.2190 1.2595 1.4629 1.5118 1.7341 1.7866 1.8409 1.8977 4.3636 4.3753 4.5345 4.5423 4.6021 4.6179 5.4542 5.5509 5.6242 5.6333 8.6745 8.6793 8.8873 8.8903 8.8978 8.9177 9.3620 9.4797 9.6554 9.6796 11.0882 11.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0286 1.0709 1.0802 1.0769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.4286-0.4040 ( 3331 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5918 -43.5916 -43.1067 -43.1067 -38.9307 -38.9305 -38.5257 -38.5254 -38.1637 -38.1637 -17.4752 -17.4585 -17.4196 -17.3951 -17.2908 -17.2852 -17.2509 -17.2485 -0.5871 -0.5601 -0.4495 -0.4435 -0.0035 0.0085 0.1381 0.1463 0.4840 0.5217 0.7198 0.7424 0.9303 1.0211 1.0403 1.0468 1.3206 1.3943 1.5568 1.6008 1.7501 1.8008 1.8553 1.9025 4.4117 4.4225 4.5214 4.5289 4.5836 4.5937 5.3966 5.4452 5.5959 5.6563 8.7764 8.7774 8.8363 8.8391 8.8572 8.8733 9.3900 9.4883 9.7073 9.7258 11.5416 11.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0125 1.0255 1.0830 1.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.4286-0.5386 ( 3338 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0178 -44.0176 -43.5960 -43.5959 -43.1062 -43.1062 -38.9301 -38.9298 -38.5319 -38.5316 -38.1630 -38.1629 -17.4342 -17.4173 -17.3872 -17.3633 -17.2985 -17.2967 -17.2618 -17.2533 -0.6095 -0.5383 -0.4886 -0.4291 -0.0615 -0.0111 0.0295 0.0500 0.4166 0.4262 0.6745 0.7130 0.8449 0.8683 0.8914 0.9732 1.4982 1.5336 1.6377 1.6603 1.7888 1.8082 1.8806 1.8932 4.4113 4.4206 4.4596 4.4707 4.6226 4.6283 5.3003 5.3411 5.6477 5.7100 8.7600 8.7632 8.8174 8.8331 8.8860 8.8880 9.4059 9.4397 9.7724 9.8435 12.1540 12.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0020 1.0047 1.0686 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.4286-0.6733 ( 3339 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5986 -43.5984 -43.1059 -43.1059 -38.9297 -38.9294 -38.5356 -38.5353 -38.1626 -38.1625 -17.4071 -17.3922 -17.3592 -17.3417 -17.3149 -17.3032 -17.2710 -17.2567 -0.6569 -0.5818 -0.5230 -0.4475 -0.0714 -0.0034 0.0188 0.0205 0.4167 0.4648 0.6014 0.7083 0.7143 0.7898 0.8231 0.9133 1.6256 1.6371 1.6748 1.6914 1.8053 1.8212 1.8667 1.8826 4.3817 4.3935 4.4401 4.4451 4.6472 4.6509 5.2503 5.2882 5.6862 5.7407 8.7271 8.7321 8.7996 8.8115 8.9281 8.9355 9.4212 9.4239 9.8107 9.9006 12.8010 13.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 1.0016 1.0258 0.9086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.0000 ( 3325 PWs) bands (ev): -74.7426 -74.7426 -69.7073 -69.7072 -44.0191 -44.0191 -43.5822 -43.5822 -43.1078 -43.1078 -38.9321 -38.9321 -38.5117 -38.5117 -38.1654 -38.1653 -17.5337 -17.5225 -17.4793 -17.4639 -17.2935 -17.2865 -17.2470 -17.2442 -0.7659 -0.7228 -0.6820 -0.6172 0.2694 0.2708 0.6944 0.7092 0.7447 0.7462 0.7544 0.8072 1.1255 1.1613 1.2215 1.2513 1.3432 1.3950 1.5072 1.5142 1.5759 1.6268 1.7621 1.7622 4.2412 4.2442 4.4858 4.4925 4.6983 4.7011 5.3137 5.3493 5.7874 5.7964 8.5501 8.5509 8.9532 8.9549 8.9682 8.9762 9.1536 9.1558 9.8325 9.8371 11.2413 11.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0027 1.0055 0.7604 0.7283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286-0.1347 ( 3319 PWs) bands (ev): -74.7425 -74.7425 -69.7072 -69.7071 -44.0190 -44.0189 -43.5835 -43.5835 -43.1076 -43.1076 -38.9319 -38.9319 -38.5136 -38.5136 -38.1651 -38.1651 -17.5238 -17.5128 -17.4702 -17.4548 -17.2942 -17.2875 -17.2476 -17.2452 -0.7403 -0.6983 -0.6695 -0.6065 0.1748 0.1861 0.4750 0.4901 0.8818 0.9014 0.9195 0.9679 1.0237 1.0819 1.1538 1.2031 1.3570 1.3853 1.4849 1.5223 1.5873 1.6208 1.7534 1.7685 4.2806 4.2845 4.4987 4.5039 4.6759 4.6796 5.3388 5.3790 5.7339 5.7417 8.5923 8.5937 8.9368 8.9384 8.9522 8.9607 9.2123 9.2252 9.7662 9.7724 11.3638 11.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0045 1.0093 0.9269 0.9057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286-0.2693 ( 3324 PWs) bands (ev): -74.7424 -74.7423 -69.7069 -69.7069 -44.0186 -44.0186 -43.5871 -43.5870 -43.1072 -43.1072 -38.9314 -38.9313 -38.5188 -38.5187 -38.1645 -38.1645 -17.4972 -17.4866 -17.4456 -17.4304 -17.2961 -17.2905 -17.2494 -17.2481 -0.6768 -0.6536 -0.6294 -0.5886 0.0390 0.0550 0.2619 0.2743 0.7747 0.7903 0.9554 0.9999 1.0942 1.1037 1.1304 1.1642 1.3419 1.4110 1.4614 1.5653 1.6217 1.6344 1.7508 1.7930 4.3567 4.3620 4.5326 4.5355 4.6145 4.6212 5.4070 5.4596 5.6045 5.6145 8.6906 8.6927 8.8919 8.8932 8.9120 8.9208 9.3550 9.4015 9.6344 9.6429 11.6455 11.6827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0147 1.0306 1.0833 1.0824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286-0.4040 ( 3319 PWs) bands (ev): -74.7421 -74.7421 -69.7066 -69.7066 -44.0182 -44.0181 -43.5917 -43.5917 -43.1067 -43.1067 -38.9307 -38.9306 -38.5256 -38.5255 -38.1637 -38.1637 -17.4617 -17.4520 -17.4124 -17.3983 -17.2987 -17.2951 -17.2525 -17.2516 -0.6470 -0.6128 -0.5965 -0.5734 -0.0373 -0.0333 0.1011 0.1045 0.5454 0.5580 0.8394 0.8645 1.0655 1.0686 1.0848 1.1276 1.4414 1.5319 1.5884 1.6563 1.6749 1.7168 1.7762 1.8303 4.4082 4.4131 4.5322 4.5353 4.5788 4.5840 5.4293 5.4633 5.5498 5.5658 8.7851 8.7859 8.8424 8.8440 8.8651 8.8724 9.4465 9.5106 9.6020 9.6186 12.0166 12.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0205 1.0320 1.0705 1.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286-0.5386 ( 3327 PWs) bands (ev): -74.7419 -74.7419 -69.7064 -69.7063 -44.0177 -44.0177 -43.5960 -43.5959 -43.1062 -43.1062 -38.9300 -38.9299 -38.5318 -38.5317 -38.1630 -38.1630 -17.4280 -17.4202 -17.3799 -17.3687 -17.3013 -17.3008 -17.2572 -17.2538 -0.6846 -0.6489 -0.5833 -0.5524 -0.0606 -0.0427 -0.0049 0.0017 0.4104 0.4165 0.7616 0.7985 0.8877 0.9016 0.9817 1.0483 1.6135 1.6536 1.7249 1.7519 1.7700 1.7822 1.8335 1.8617 4.4133 4.4173 4.4628 4.4681 4.6208 4.6235 5.3369 5.3563 5.6320 5.6595 8.7618 8.7635 8.8223 8.8294 8.8920 8.8930 9.4212 9.4360 9.7218 9.7521 12.5042 12.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0043 1.0062 1.0774 1.0588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286-0.6733 ( 3326 PWs) bands (ev): -74.7418 -74.7418 -69.7062 -69.7062 -44.0175 -44.0174 -43.5985 -43.5985 -43.1059 -43.1059 -38.9296 -38.9295 -38.5355 -38.5354 -38.1626 -38.1625 -17.4073 -17.4014 -17.3578 -17.3511 -17.3072 -17.3024 -17.2606 -17.2550 -0.7309 -0.7003 -0.5881 -0.5581 -0.0505 -0.0488 -0.0444 -0.0125 0.3552 0.3862 0.6957 0.7488 0.7886 0.7964 0.9166 0.9878 1.7180 1.7315 1.7666 1.7968 1.8246 1.8513 1.8743 1.8862 4.3844 4.3899 4.4407 4.4428 4.6467 4.6485 5.2839 5.3013 5.6891 5.7138 8.7285 8.7309 8.8007 8.8061 8.9328 8.9360 9.4054 9.4069 9.7858 9.8259 12.9749 13.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0014 1.0021 1.0213 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8856 ev ! total energy = -810.99884802 Ry Harris-Foulkes estimate = -810.99884802 Ry estimated scf accuracy < 1.4E-10 Ry total all-electron energy = -5434.152600 Ry The total energy is the sum of the following terms: one-electron contribution = -377.80183411 Ry hartree contribution = 219.59808486 Ry xc contribution = -94.74194370 Ry ewald contribution = -357.75207839 Ry one-center paw contrib. = -200.30511751 Ry -> PAW hartree energy AE = 161.79404872 Ry -> PAW hartree energy PS = -162.88679690 Ry -> PAW xc energy AE = -103.93514773 Ry -> PAW xc energy PS = 27.23624379 Ry -> total E_H with PAW = 218.50533668 Ry -> total E_XC with PAW = -171.44084765 Ry smearing contrib. (-TS) = 0.00404082 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 9.62 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00136219 0.00136219 0.00000000 atom 4 type 1 force = -0.00136219 -0.00136219 0.00000000 atom 5 type 1 force = -0.00136309 0.00136309 -0.00000000 atom 6 type 1 force = 0.00136309 -0.00136309 -0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.08414069 0.08414069 0.00000000 atom 4 type 1 force = -0.08414069 -0.08414069 0.00000000 atom 5 type 1 force = -0.08413657 0.08413657 0.00000000 atom 6 type 1 force = 0.08413657 -0.08413657 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -1.58510013 -1.58510013 -0.00000000 atom 4 type 1 force = 1.58510013 1.58510013 -0.00000000 atom 5 type 1 force = 1.58510013 -1.58510013 0.00000000 atom 6 type 1 force = -1.58510013 1.58510013 0.00000000 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 1.50259310 1.50259310 0.00000000 atom 4 type 1 force = -1.50259310 -1.50259310 0.00000000 atom 5 type 1 force = -1.50259126 1.50259126 0.00000000 atom 6 type 1 force = 1.50259126 -1.50259126 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00027026 -0.00027026 0.00000000 atom 4 type 1 force = 0.00027026 0.00027026 0.00000000 atom 5 type 1 force = 0.00027019 -0.00027019 0.00000000 atom 6 type 1 force = -0.00027019 0.00027019 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000121 -0.00000121 -0.00000000 atom 4 type 1 force = 0.00000121 0.00000121 0.00000000 atom 5 type 1 force = -0.00000559 0.00000559 -0.00000000 atom 6 type 1 force = 0.00000559 -0.00000559 -0.00000000 Total force = 0.003854 Total SCF correction = 0.000011 Computing stress (Cartesian axis) and pressure Message from routine stres: noncollinear stress + GGA not implemented Writing output data file ./out/MnF2.save/ init_run : 2.82s CPU 2.93s WALL ( 1 calls) electrons : 73.75s CPU 74.77s WALL ( 1 calls) forces : 0.78s CPU 0.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.95s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 11 calls) wfcinit:wfcr : 0.85s CPU 0.88s WALL ( 11 calls) potinit : 0.98s CPU 1.01s WALL ( 1 calls) hinit0 : 0.50s CPU 0.53s WALL ( 1 calls) Called by electrons: c_bands : 46.87s CPU 47.64s WALL ( 16 calls) sum_band : 10.49s CPU 10.60s WALL ( 16 calls) v_of_rho : 0.98s CPU 1.02s WALL ( 17 calls) v_h : 0.03s CPU 0.03s WALL ( 17 calls) v_xc : 1.01s CPU 1.05s WALL ( 18 calls) newd : 2.19s CPU 2.20s WALL ( 17 calls) PAW_pot : 13.46s CPU 13.51s WALL ( 17 calls) mix_rho : 0.34s CPU 0.34s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.28s WALL ( 374 calls) cegterg : 39.10s CPU 39.83s WALL ( 176 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.63s WALL ( 176 calls) addusdens : 2.59s CPU 2.59s WALL ( 16 calls) Called by *egterg: h_psi : 26.70s CPU 27.06s WALL ( 694 calls) s_psi : 1.55s CPU 1.55s WALL ( 694 calls) g_psi : 0.12s CPU 0.13s WALL ( 507 calls) cdiaghg : 5.33s CPU 5.69s WALL ( 683 calls) cegterg:over : 2.11s CPU 2.12s WALL ( 507 calls) cegterg:upda : 2.15s CPU 2.16s WALL ( 507 calls) cegterg:last : 0.71s CPU 0.71s WALL ( 176 calls) cdiaghg:chol : 0.35s CPU 0.36s WALL ( 683 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 683 calls) cdiaghg:para : 0.67s CPU 0.68s WALL ( 1366 calls) Called by h_psi: h_psi:calbec : 1.23s CPU 1.24s WALL ( 694 calls) vloc_psi : 23.63s CPU 23.96s WALL ( 694 calls) vloc_psi:tg_ : 0.36s CPU 0.37s WALL ( 694 calls) add_vuspsi : 1.55s CPU 1.57s WALL ( 694 calls) General routines calbec : 1.85s CPU 1.87s WALL ( 914 calls) fft : 0.72s CPU 0.76s WALL ( 638 calls) ffts : 0.05s CPU 0.05s WALL ( 132 calls) fftw : 23.16s CPU 23.47s WALL ( 71044 calls) interpolate : 0.12s CPU 0.13s WALL ( 68 calls) Parallel routines fft_scatt_xy : 3.32s CPU 3.37s WALL ( 71814 calls) fft_scatt_yz : 3.89s CPU 3.94s WALL ( 71814 calls) fft_scatt_tg : 1.73s CPU 1.76s WALL ( 71044 calls) PAW routines PAW_pot : 13.46s CPU 13.51s WALL ( 17 calls) PAW_symme : 0.04s CPU 0.04s WALL ( 33 calls) PWSCF : 1m21.24s CPU 1m28.79s WALL This run was terminated on: 1:32:19 23May2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=