Program PWSCF v.6.5 starts on 22May2020 at 18:14:20 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 28 processors MPI processes distributed on 1 nodes K-points division: npool = 7 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 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 = 2 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) Non magnetic 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 atomic species valence mass pseudopotential F 7.00 18.99840 F ( 1.00) Mn 15.00 54.93800 Mn( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3375549 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3375549 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3375549 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3375549 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3375549 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3375549 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3375549 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3375549 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 -6 6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 -14 14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Mn 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 Mn 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= 60 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 = 0.0074212 k( 26) = ( 0.1428571 0.1428571 0.1346582), wk = 0.0148423 k( 27) = ( 0.1428571 0.1428571 0.2693165), wk = 0.0148423 k( 28) = ( 0.1428571 0.1428571 0.4039747), wk = 0.0148423 k( 29) = ( 0.1428571 0.1428571 0.5386329), wk = 0.0148423 k( 30) = ( 0.1428571 0.1428571 0.6732911), wk = 0.0148423 k( 31) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0148423 k( 32) = ( 0.1428571 0.2857143 0.1346582), wk = 0.0296846 k( 33) = ( 0.1428571 0.2857143 0.2693165), wk = 0.0296846 k( 34) = ( 0.1428571 0.2857143 0.4039747), wk = 0.0296846 k( 35) = ( 0.1428571 0.2857143 0.5386329), wk = 0.0296846 k( 36) = ( 0.1428571 0.2857143 0.6732911), wk = 0.0296846 k( 37) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0148423 k( 38) = ( 0.1428571 0.4285714 0.1346582), wk = 0.0296846 k( 39) = ( 0.1428571 0.4285714 0.2693165), wk = 0.0296846 k( 40) = ( 0.1428571 0.4285714 0.4039747), wk = 0.0296846 k( 41) = ( 0.1428571 0.4285714 0.5386329), wk = 0.0296846 k( 42) = ( 0.1428571 0.4285714 0.6732911), wk = 0.0296846 k( 43) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0074212 k( 44) = ( 0.2857143 0.2857143 0.1346582), wk = 0.0148423 k( 45) = ( 0.2857143 0.2857143 0.2693165), wk = 0.0148423 k( 46) = ( 0.2857143 0.2857143 0.4039747), wk = 0.0148423 k( 47) = ( 0.2857143 0.2857143 0.5386329), wk = 0.0148423 k( 48) = ( 0.2857143 0.2857143 0.6732911), wk = 0.0148423 k( 49) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0148423 k( 50) = ( 0.2857143 0.4285714 0.1346582), wk = 0.0296846 k( 51) = ( 0.2857143 0.4285714 0.2693165), wk = 0.0296846 k( 52) = ( 0.2857143 0.4285714 0.4039747), wk = 0.0296846 k( 53) = ( 0.2857143 0.4285714 0.5386329), wk = 0.0296846 k( 54) = ( 0.2857143 0.4285714 0.6732911), wk = 0.0296846 k( 55) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0074212 k( 56) = ( 0.4285714 0.4285714 0.1346582), wk = 0.0148423 k( 57) = ( 0.4285714 0.4285714 0.2693165), wk = 0.0148423 k( 58) = ( 0.4285714 0.4285714 0.4039747), wk = 0.0148423 k( 59) = ( 0.4285714 0.4285714 0.5386329), wk = 0.0148423 k( 60) = ( 0.4285714 0.4285714 0.6732911), wk = 0.0148423 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 = 0.0074212 k( 26) = ( 0.1428571 0.1428571 0.0909091), wk = 0.0148423 k( 27) = ( 0.1428571 0.1428571 0.1818182), wk = 0.0148423 k( 28) = ( 0.1428571 0.1428571 0.2727273), wk = 0.0148423 k( 29) = ( 0.1428571 0.1428571 0.3636364), wk = 0.0148423 k( 30) = ( 0.1428571 0.1428571 0.4545455), wk = 0.0148423 k( 31) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0148423 k( 32) = ( 0.1428571 0.2857143 0.0909091), wk = 0.0296846 k( 33) = ( 0.1428571 0.2857143 0.1818182), wk = 0.0296846 k( 34) = ( 0.1428571 0.2857143 0.2727273), wk = 0.0296846 k( 35) = ( 0.1428571 0.2857143 0.3636364), wk = 0.0296846 k( 36) = ( 0.1428571 0.2857143 0.4545455), wk = 0.0296846 k( 37) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0148423 k( 38) = ( 0.1428571 0.4285714 0.0909091), wk = 0.0296846 k( 39) = ( 0.1428571 0.4285714 0.1818182), wk = 0.0296846 k( 40) = ( 0.1428571 0.4285714 0.2727273), wk = 0.0296846 k( 41) = ( 0.1428571 0.4285714 0.3636364), wk = 0.0296846 k( 42) = ( 0.1428571 0.4285714 0.4545455), wk = 0.0296846 k( 43) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0074212 k( 44) = ( 0.2857143 0.2857143 0.0909091), wk = 0.0148423 k( 45) = ( 0.2857143 0.2857143 0.1818182), wk = 0.0148423 k( 46) = ( 0.2857143 0.2857143 0.2727273), wk = 0.0148423 k( 47) = ( 0.2857143 0.2857143 0.3636364), wk = 0.0148423 k( 48) = ( 0.2857143 0.2857143 0.4545455), wk = 0.0148423 k( 49) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0148423 k( 50) = ( 0.2857143 0.4285714 0.0909091), wk = 0.0296846 k( 51) = ( 0.2857143 0.4285714 0.1818182), wk = 0.0296846 k( 52) = ( 0.2857143 0.4285714 0.2727273), wk = 0.0296846 k( 53) = ( 0.2857143 0.4285714 0.3636364), wk = 0.0296846 k( 54) = ( 0.2857143 0.4285714 0.4545455), wk = 0.0296846 k( 55) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0074212 k( 56) = ( 0.4285714 0.4285714 0.0909091), wk = 0.0148423 k( 57) = ( 0.4285714 0.4285714 0.1818182), wk = 0.0148423 k( 58) = ( 0.4285714 0.4285714 0.2727273), wk = 0.0148423 k( 59) = ( 0.4285714 0.4285714 0.3636364), wk = 0.0148423 k( 60) = ( 0.4285714 0.4285714 0.4545455), wk = 0.0148423 Dense grid: 75417 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 26777 G-vectors FFT dimensions: ( 48, 48, 30) Dynamical RAM for wfc: 1.78 MB Dynamical RAM for wfc (w. buffer): 17.82 MB Dynamical RAM for str. fact: 0.57 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 1.58 MB Dynamical RAM for qrad: 12.55 MB Dynamical RAM for rho,v,vnew: 7.40 MB Dynamical RAM for rhoin: 2.47 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: 25.46 MB Dynamical RAM for addusforce: 25.93 MB Dynamical RAM for addusstress: 25.91 MB Estimated static dynamical RAM per process > 65.42 MB Estimated max dynamical RAM per process > 91.35 MB Estimated total dynamical RAM > 2.50 GB Check: negative core charge= -0.000017 Initial potential from superposition of free atoms starting charge 57.99900, renormalised to 58.00000 Starting wfcs are 72 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 10 nodes for type: 1 PAW data deallocated on 18 nodes for type: 2 total cpu time spent up to now is 5.6 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.80E-04, avg # of iterations = 2.4 total cpu time spent up to now is 11.8 secs total energy = -810.45937256 Ry Harris-Foulkes estimate = -810.60185932 Ry estimated scf accuracy < 0.48941096 Ry iteration # 2 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.2 secs total energy = -810.51833422 Ry Harris-Foulkes estimate = -810.52515717 Ry estimated scf accuracy < 0.08993802 Ry iteration # 3 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.3 total cpu time spent up to now is 18.6 secs total energy = -810.52659184 Ry Harris-Foulkes estimate = -810.52490410 Ry estimated scf accuracy < 0.03783539 Ry iteration # 4 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 1.3 total cpu time spent up to now is 21.6 secs total energy = -810.52913753 Ry Harris-Foulkes estimate = -810.52780913 Ry estimated scf accuracy < 0.00926595 Ry iteration # 5 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 2.4 total cpu time spent up to now is 25.0 secs total energy = -810.52946903 Ry Harris-Foulkes estimate = -810.52952924 Ry estimated scf accuracy < 0.00056331 Ry iteration # 6 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 3.8 total cpu time spent up to now is 29.0 secs total energy = -810.52960054 Ry Harris-Foulkes estimate = -810.52961017 Ry estimated scf accuracy < 0.00007177 Ry iteration # 7 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 32.3 secs total energy = -810.52960971 Ry Harris-Foulkes estimate = -810.52960834 Ry estimated scf accuracy < 0.00001155 Ry iteration # 8 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 2.7 total cpu time spent up to now is 36.3 secs total energy = -810.52961085 Ry Harris-Foulkes estimate = -810.52961237 Ry estimated scf accuracy < 0.00000344 Ry iteration # 9 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 2.1 total cpu time spent up to now is 39.9 secs total energy = -810.52961160 Ry Harris-Foulkes estimate = -810.52961155 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 4.2 total cpu time spent up to now is 45.3 secs total energy = -810.52961163 Ry Harris-Foulkes estimate = -810.52961162 Ry estimated scf accuracy < 7.6E-09 Ry iteration # 11 ecut= 50.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 48.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3347 PWs) bands (ev): -72.7584 -72.7584 -72.7580 -72.7580 -42.3953 -42.3953 -42.3911 -42.3911 -41.1604 -41.1604 -41.1572 -41.1572 -41.1034 -41.1034 -41.1033 -41.1033 -18.2444 -18.2444 -17.8199 -17.8199 -17.7774 -17.7774 -17.7740 -17.7740 -1.5238 -1.5238 -0.5648 -0.5648 -0.0386 -0.0386 0.1780 0.1780 0.1787 0.1787 0.2686 0.2686 0.3144 0.3144 0.3156 0.3156 1.0869 1.0869 1.4793 1.4793 1.5164 1.5164 1.7908 1.7908 5.9090 5.9090 5.9701 5.9701 6.0660 6.0660 6.1294 6.1294 6.1366 6.1366 6.5583 6.5583 6.5983 6.5983 7.4691 7.4691 7.4946 7.4946 7.8452 7.8452 7.9573 7.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0206 1.0206 1.0436 1.0436 1.0819 1.0819 1.0667 1.0667 1.0607 1.0607 0.0330 0.0330 0.0159 0.0159 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): -72.7583 -72.7583 -72.7580 -72.7580 -42.3956 -42.3956 -42.3915 -42.3915 -41.1606 -41.1606 -41.1577 -41.1577 -41.1040 -41.1040 -41.1038 -41.1038 -18.2276 -18.2276 -17.8197 -17.8197 -17.7781 -17.7781 -17.7750 -17.7750 -1.4767 -1.4767 -0.5512 -0.5512 0.0035 0.0035 0.0905 0.0905 0.1005 0.1005 0.2204 0.2204 0.3905 0.3905 0.4037 0.4037 0.9598 0.9598 1.4443 1.4443 1.4810 1.4810 1.7663 1.7663 5.9310 5.9310 6.0072 6.0072 6.0608 6.0608 6.1329 6.1329 6.1401 6.1401 6.5771 6.5771 6.5994 6.5994 7.4197 7.4197 7.4454 7.4454 7.8061 7.8061 8.1687 8.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0278 1.0278 1.0609 1.0609 1.0809 1.0809 1.0639 1.0639 1.0574 1.0574 0.0236 0.0236 0.0155 0.0155 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): -72.7581 -72.7581 -72.7578 -72.7578 -42.3963 -42.3963 -42.3927 -42.3927 -41.1612 -41.1612 -41.1588 -41.1588 -41.1055 -41.1055 -41.1051 -41.1051 -18.1805 -18.1805 -17.8214 -17.8214 -17.7801 -17.7801 -17.7774 -17.7774 -1.3436 -1.3436 -0.5181 -0.5181 0.0007 0.0007 0.0133 0.0133 0.0465 0.0465 0.1314 0.1314 0.5014 0.5014 0.5111 0.5111 0.6410 0.6410 1.3506 1.3506 1.3847 1.3847 1.6900 1.6900 5.9856 5.9856 6.0492 6.0492 6.0959 6.0959 6.1502 6.1502 6.1549 6.1549 6.5168 6.5168 6.7078 6.7078 7.3027 7.3027 7.3285 7.3285 7.6929 7.6929 8.7591 8.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0507 1.0507 1.0778 1.0778 1.0820 1.0820 1.0464 1.0464 1.0406 1.0406 0.0653 0.0653 0.0014 0.0014 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): -72.7578 -72.7578 -72.7575 -72.7575 -42.3971 -42.3971 -42.3944 -42.3944 -41.1621 -41.1621 -41.1605 -41.1605 -41.1072 -41.1072 -41.1067 -41.1067 -18.1115 -18.1115 -17.8305 -17.8305 -17.7827 -17.7827 -17.7806 -17.7806 -1.1488 -1.1488 -0.4869 -0.4869 -0.1664 -0.1664 -0.0260 -0.0260 -0.0148 -0.0148 0.2533 0.2533 0.3263 0.3263 0.5528 0.5528 0.5587 0.5587 1.2356 1.2356 1.2628 1.2628 1.5566 1.5566 6.0433 6.0433 6.0586 6.0586 6.1850 6.1850 6.1886 6.1886 6.1969 6.1969 6.4279 6.4279 6.8435 6.8435 7.1752 7.1752 7.1992 7.1992 7.5272 7.5272 9.6209 9.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0759 1.0759 1.0804 1.0804 0.9913 0.9913 0.9841 0.9841 0.9662 0.9662 0.2140 0.2140 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): -72.7575 -72.7575 -72.7573 -72.7573 -42.3978 -42.3978 -42.3961 -42.3961 -41.1631 -41.1631 -41.1623 -41.1623 -41.1086 -41.1086 -41.1081 -41.1081 -18.0328 -18.0328 -17.8537 -17.8537 -17.7850 -17.7850 -17.7837 -17.7837 -0.9272 -0.9272 -0.4861 -0.4861 -0.3294 -0.3294 -0.0952 -0.0952 0.0084 0.0084 0.0206 0.0206 0.5065 0.5065 0.5103 0.5103 0.5757 0.5757 1.1561 1.1561 1.1717 1.1717 1.3643 1.3643 6.0623 6.0623 6.1406 6.1406 6.2224 6.2224 6.2418 6.2418 6.2617 6.2617 6.3365 6.3365 6.9677 6.9677 7.0759 7.0759 7.0949 7.0949 7.3458 7.3458 10.6499 10.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0812 1.0812 1.0569 1.0569 0.9015 0.9015 0.8434 0.8434 0.7775 0.7775 0.5013 0.5013 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3979 -42.3979 -42.3973 -42.3973 -41.1637 -41.1637 -41.1634 -41.1634 -41.1092 -41.1092 -41.1090 -41.1090 -17.9575 -17.9575 -17.8960 -17.8960 -17.7863 -17.7863 -17.7858 -17.7858 -0.7151 -0.7151 -0.5513 -0.5513 -0.3953 -0.3953 -0.3292 -0.3292 0.0833 0.0833 0.0905 0.0905 0.4064 0.4064 0.4110 0.4110 0.8491 0.8491 1.1198 1.1198 1.1296 1.1296 1.1360 1.1360 6.1140 6.1140 6.1929 6.1929 6.2166 6.2166 6.2522 6.2522 6.2902 6.2902 6.3161 6.3161 7.0243 7.0243 7.0281 7.0281 7.0782 7.0782 7.1912 7.1912 11.7702 11.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0762 1.0762 0.9750 0.9750 0.9174 0.9174 0.8099 0.8099 0.6748 0.6748 0.5777 0.5777 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): -72.7584 -72.7584 -72.7580 -72.7580 -42.3951 -42.3951 -42.3913 -42.3913 -41.1603 -41.1603 -41.1574 -41.1574 -41.1034 -41.1034 -41.1034 -41.1034 -18.2250 -18.2250 -17.8477 -17.8477 -17.7750 -17.7750 -17.7694 -17.7694 -1.4555 -1.4555 -0.5725 -0.5725 -0.0132 -0.0132 0.1554 0.1554 0.1731 0.1731 0.2743 0.2743 0.3287 0.3287 0.3561 0.3561 1.0477 1.0477 1.3651 1.3651 1.4758 1.4758 1.7579 1.7579 5.9446 5.9446 5.9832 5.9832 6.0890 6.0890 6.1484 6.1484 6.1529 6.1529 6.5704 6.5704 6.6077 6.6077 7.4541 7.4541 7.4779 7.4779 7.7919 7.7919 8.1704 8.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0328 1.0328 1.0496 1.0496 1.0830 1.0830 1.0486 1.0486 1.0431 1.0431 0.0267 0.0267 0.0132 0.0132 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): -72.7583 -72.7583 -72.7580 -72.7580 -42.3954 -42.3954 -42.3917 -42.3917 -41.1605 -41.1605 -41.1578 -41.1578 -41.1041 -41.1041 -41.1038 -41.1038 -18.2088 -18.2088 -17.8455 -17.8455 -17.7761 -17.7761 -17.7714 -17.7714 -1.4103 -1.4103 -0.5570 -0.5570 -0.0147 -0.0147 0.0917 0.0917 0.1485 0.1485 0.2303 0.2303 0.3661 0.3661 0.4341 0.4341 0.8984 0.8984 1.3678 1.3678 1.4471 1.4471 1.7363 1.7363 5.9663 5.9663 6.0197 6.0197 6.0737 6.0737 6.1482 6.1482 6.1640 6.1640 6.5517 6.5517 6.6462 6.6462 7.3903 7.3903 7.4231 7.4231 7.7738 7.7738 8.3775 8.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0419 1.0419 1.0666 1.0666 1.0829 1.0829 1.0488 1.0488 1.0279 1.0279 0.0370 0.0370 0.0060 0.0060 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): -72.7581 -72.7581 -72.7578 -72.7578 -42.3961 -42.3961 -42.3929 -42.3929 -41.1612 -41.1612 -41.1589 -41.1589 -41.1056 -41.1056 -41.1050 -41.1050 -18.1634 -18.1634 -17.8409 -17.8409 -17.7793 -17.7793 -17.7768 -17.7768 -1.2835 -1.2835 -0.5185 -0.5185 -0.0537 -0.0537 0.0099 0.0099 0.0405 0.0405 0.2487 0.2487 0.4374 0.4374 0.5155 0.5155 0.5916 0.5916 1.3213 1.3213 1.3688 1.3688 1.6699 1.6699 6.0129 6.0129 6.0470 6.0470 6.1065 6.1065 6.1587 6.1587 6.1875 6.1875 6.4980 6.4980 6.7467 6.7467 7.2443 7.2443 7.3067 7.3067 7.7075 7.7075 8.9458 8.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0635 1.0635 1.0772 1.0772 1.0792 1.0792 1.0356 1.0356 0.9864 0.9864 0.0866 0.0866 0.0005 0.0005 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): -72.7578 -72.7578 -72.7576 -72.7576 -42.3970 -42.3970 -42.3945 -42.3945 -41.1623 -41.1623 -41.1604 -41.1604 -41.1074 -41.1074 -41.1065 -41.1065 -18.0970 -18.0970 -17.8402 -17.8402 -17.7864 -17.7864 -17.7822 -17.7822 -1.1002 -1.1002 -0.4789 -0.4789 -0.2070 -0.2070 -0.0259 -0.0259 -0.0151 -0.0151 0.1547 0.1547 0.4150 0.4150 0.5349 0.5349 0.5485 0.5485 1.2311 1.2311 1.2665 1.2665 1.5553 1.5553 6.0176 6.0176 6.0792 6.0792 6.1803 6.1803 6.2015 6.2015 6.2289 6.2289 6.4230 6.4230 6.8594 6.8594 7.0902 7.0902 7.1997 7.1997 7.5957 7.5957 9.7759 9.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0656 1.0656 1.0833 1.0833 1.0004 1.0004 0.9555 0.9555 0.8829 0.8829 0.2261 0.2261 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): -72.7575 -72.7575 -72.7574 -72.7574 -42.3978 -42.3978 -42.3961 -42.3961 -41.1636 -41.1636 -41.1618 -41.1618 -41.1088 -41.1088 -41.1078 -41.1078 -18.0217 -18.0217 -17.8545 -17.8545 -17.7926 -17.7926 -17.7867 -17.7867 -0.8970 -0.8970 -0.4702 -0.4702 -0.3672 -0.3672 -0.1839 -0.1839 0.0144 0.0144 0.0333 0.0333 0.4657 0.4657 0.4958 0.4958 0.6628 0.6628 1.1526 1.1526 1.1843 1.1843 1.3894 1.3894 6.0236 6.0236 6.1298 6.1298 6.2040 6.2040 6.2569 6.2569 6.2881 6.2881 6.3599 6.3599 6.9073 6.9073 6.9676 6.9676 7.1780 7.1780 7.4651 7.4651 10.7736 10.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0683 1.0683 1.0663 1.0663 0.9495 0.9495 0.7940 0.7940 0.6827 0.6827 0.4174 0.4174 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3980 -42.3980 -42.3972 -42.3972 -41.1644 -41.1644 -41.1627 -41.1627 -41.1095 -41.1095 -41.1086 -41.1086 -17.9499 -17.9499 -17.8919 -17.8919 -17.7932 -17.7932 -17.7905 -17.7905 -0.7066 -0.7066 -0.5428 -0.5428 -0.4324 -0.4324 -0.3875 -0.3875 0.0924 0.0924 0.1141 0.1141 0.3708 0.3708 0.3970 0.3970 0.9088 0.9088 1.1034 1.1034 1.1458 1.1458 1.1918 1.1918 6.0602 6.0602 6.1192 6.1192 6.2356 6.2356 6.2723 6.2723 6.3248 6.3248 6.3423 6.3423 6.8905 6.8905 6.9010 6.9010 7.2455 7.2455 7.3448 7.3448 11.8676 11.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0808 1.0808 1.0734 1.0734 0.8627 0.8627 0.7402 0.7402 0.5449 0.5449 0.4799 0.4799 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): -72.7583 -72.7583 -72.7581 -72.7581 -42.3945 -42.3945 -42.3919 -42.3919 -41.1598 -41.1598 -41.1578 -41.1578 -41.1035 -41.1035 -41.1034 -41.1034 -18.1703 -18.1703 -17.9125 -17.9125 -17.7723 -17.7723 -17.7654 -17.7654 -1.2676 -1.2676 -0.6237 -0.6237 0.0643 0.0643 0.1347 0.1347 0.1596 0.1596 0.2353 0.2353 0.3898 0.3898 0.4724 0.4724 0.9390 0.9390 1.0552 1.0552 1.4346 1.4346 1.6663 1.6663 6.0094 6.0094 6.0135 6.0135 6.1488 6.1488 6.1880 6.1880 6.2002 6.2002 6.4953 6.4953 6.7666 6.7666 7.4193 7.4193 7.4386 7.4386 7.6069 7.6069 8.7823 8.7823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0619 1.0619 1.0637 1.0637 1.0481 1.0481 0.9852 0.9852 0.9586 0.9586 0.0900 0.0900 0.0003 0.0003 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): -72.7582 -72.7582 -72.7580 -72.7580 -42.3948 -42.3948 -42.3923 -42.3923 -41.1601 -41.1601 -41.1581 -41.1581 -41.1042 -41.1042 -41.1038 -41.1038 -18.1558 -18.1558 -17.9071 -17.9071 -17.7738 -17.7738 -17.7681 -17.7681 -1.2271 -1.2271 -0.6024 -0.6024 0.0051 0.0051 0.0912 0.0912 0.1414 0.1414 0.2911 0.2911 0.3756 0.3756 0.4963 0.4963 0.7347 0.7347 1.1544 1.1544 1.4196 1.4196 1.6537 1.6537 6.0332 6.0332 6.0484 6.0484 6.1181 6.1181 6.1769 6.1769 6.2242 6.2242 6.4820 6.4820 6.7948 6.7948 7.3245 7.3245 7.3848 7.3848 7.6290 7.6290 8.9732 8.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0722 1.0722 1.0776 1.0776 1.0740 1.0740 1.0066 1.0066 0.8963 0.8963 0.1086 0.1086 0.0001 0.0001 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): -72.7580 -72.7580 -72.7578 -72.7578 -42.3956 -42.3956 -42.3934 -42.3934 -41.1611 -41.1611 -41.1589 -41.1589 -41.1058 -41.1058 -41.1049 -41.1049 -18.1153 -18.1153 -17.8929 -17.8929 -17.7783 -17.7783 -17.7763 -17.7763 -1.1155 -1.1155 -0.5467 -0.5467 -0.0976 -0.0976 0.0208 0.0208 0.0453 0.0453 0.2493 0.2493 0.4314 0.4314 0.4951 0.4951 0.5430 0.5430 1.2034 1.2034 1.3745 1.3745 1.6100 1.6100 6.0493 6.0493 6.0905 6.0905 6.1304 6.1304 6.1704 6.1704 6.2551 6.2551 6.4473 6.4473 6.8556 6.8556 7.1339 7.1339 7.2898 7.2898 7.6481 7.6481 9.4872 9.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0779 1.0779 1.0828 1.0828 1.0659 1.0659 1.0178 1.0178 0.7999 0.7999 0.1703 0.1703 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): -72.7578 -72.7578 -72.7576 -72.7576 -42.3967 -42.3967 -42.3948 -42.3948 -41.1626 -41.1626 -41.1601 -41.1601 -41.1076 -41.1076 -41.1064 -41.1064 -18.0566 -18.0566 -17.8753 -17.8753 -17.7908 -17.7908 -17.7846 -17.7846 -0.9619 -0.9619 -0.4797 -0.4797 -0.2782 -0.2782 -0.0621 -0.0621 -0.0058 -0.0058 0.0184 0.0184 0.4470 0.4470 0.4668 0.4668 0.6546 0.6546 1.1830 1.1830 1.3081 1.3081 1.5336 1.5336 6.0010 6.0010 6.0945 6.0945 6.1891 6.1891 6.2207 6.2207 6.2917 6.2917 6.4076 6.4076 6.8740 6.8740 6.9539 6.9539 7.2661 7.2661 7.6356 7.6356 10.2369 10.2369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0580 1.0580 1.0823 1.0823 0.9831 0.9831 0.9063 0.9063 0.6694 0.6694 0.2669 0.2669 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): -72.7575 -72.7575 -72.7574 -72.7574 -42.3977 -42.3977 -42.3962 -42.3962 -41.1641 -41.1641 -41.1613 -41.1613 -41.1091 -41.1091 -41.1076 -41.1076 -17.9906 -17.9906 -17.8646 -17.8646 -17.8076 -17.8076 -17.7932 -17.7932 -0.8117 -0.8117 -0.4443 -0.4443 -0.4311 -0.4311 -0.3535 -0.3535 0.0119 0.0119 0.0840 0.0840 0.3670 0.3670 0.4394 0.4394 0.8324 0.8324 1.1278 1.1278 1.2424 1.2424 1.4265 1.4265 5.9727 5.9727 6.0638 6.0638 6.2264 6.2264 6.2737 6.2737 6.3336 6.3336 6.3869 6.3869 6.8230 6.8230 6.8327 6.8327 7.3409 7.3409 7.5916 7.5916 11.1500 11.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0448 1.0448 1.0815 1.0815 0.8902 0.8902 0.7351 0.7351 0.5120 0.5120 0.3280 0.3280 0.0001 0.0001 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3982 -42.3982 -42.3970 -42.3970 -41.1651 -41.1651 -41.1621 -41.1621 -41.1099 -41.1099 -41.1082 -41.1082 -17.9288 -17.9288 -17.8820 -17.8820 -17.8115 -17.8115 -17.8030 -17.8030 -0.7060 -0.7060 -0.5908 -0.5908 -0.4632 -0.4632 -0.4229 -0.4229 0.0846 0.0846 0.1650 0.1650 0.2790 0.2790 0.3631 0.3631 1.0004 1.0004 1.0811 1.0811 1.2148 1.2148 1.2969 1.2969 5.9779 5.9779 6.0192 6.0192 6.2589 6.2589 6.2834 6.2834 6.3634 6.3634 6.3861 6.3861 6.7718 6.7718 6.7827 6.7827 7.4385 7.4385 7.5245 7.5245 12.1690 12.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0472 1.0472 1.0663 1.0663 0.7872 0.7872 0.6999 0.6999 0.4051 0.4051 0.3305 0.3305 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.0000 ( 3325 PWs) bands (ev): -72.7582 -72.7582 -72.7582 -72.7582 -42.3937 -42.3937 -42.3927 -42.3927 -41.1591 -41.1591 -41.1584 -41.1584 -41.1035 -41.1035 -41.1035 -41.1035 -18.0899 -18.0899 -17.9984 -17.9984 -17.7689 -17.7689 -17.7660 -17.7660 -1.0120 -1.0120 -0.7718 -0.7718 0.1320 0.1320 0.1427 0.1427 0.1677 0.1677 0.2128 0.2128 0.4848 0.4848 0.6254 0.6254 0.7106 0.7106 0.7932 0.7932 1.4518 1.4518 1.5457 1.5457 6.0407 6.0407 6.0453 6.0453 6.2036 6.2036 6.2153 6.2153 6.2822 6.2822 6.3906 6.3906 7.0286 7.0286 7.3295 7.3295 7.3977 7.3977 7.4028 7.4028 9.6509 9.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0750 1.0750 1.0766 1.0766 0.9506 0.9506 0.9209 0.9209 0.7044 0.7044 0.3165 0.3165 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): -72.7582 -72.7582 -72.7581 -72.7581 -42.3940 -42.3940 -42.3931 -42.3931 -41.1597 -41.1597 -41.1585 -41.1585 -41.1043 -41.1043 -41.1038 -41.1038 -18.0780 -18.0780 -17.9897 -17.9897 -17.7710 -17.7710 -17.7686 -17.7686 -0.9768 -0.9768 -0.7426 -0.7426 0.0665 0.0665 0.0963 0.0963 0.1480 0.1480 0.2114 0.2114 0.4685 0.4685 0.5561 0.5561 0.6544 0.6544 0.9005 0.9005 1.4506 1.4506 1.5438 1.5438 6.0721 6.0721 6.0753 6.0753 6.1705 6.1705 6.2002 6.2002 6.2966 6.2966 6.3900 6.3900 7.0268 7.0268 7.2337 7.2337 7.3624 7.3624 7.4350 7.4350 9.8238 9.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0828 1.0828 1.0831 1.0831 1.0176 1.0176 0.9584 0.9584 0.6511 0.6511 0.3185 0.3185 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): -72.7580 -72.7580 -72.7579 -72.7579 -42.3951 -42.3951 -42.3940 -42.3940 -41.1610 -41.1610 -41.1590 -41.1590 -41.1059 -41.1059 -41.1049 -41.1049 -18.0450 -18.0450 -17.9657 -17.9657 -17.7775 -17.7775 -17.7764 -17.7764 -0.8816 -0.8816 -0.6641 -0.6641 -0.0822 -0.0822 0.0060 0.0060 0.0705 0.0705 0.0931 0.0931 0.4219 0.4219 0.4366 0.4366 0.7498 0.7498 1.0004 1.0004 1.4331 1.4331 1.5229 1.5229 6.0939 6.0939 6.1227 6.1227 6.1513 6.1513 6.1777 6.1777 6.3182 6.3182 6.3890 6.3890 6.9725 6.9725 7.0476 7.0476 7.3414 7.3414 7.4961 7.4961 10.2887 10.2887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0824 1.0824 1.0713 1.0713 1.0451 1.0451 1.0052 1.0052 0.5697 0.5697 0.3214 0.3214 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): -72.7577 -72.7577 -72.7576 -72.7576 -42.3964 -42.3964 -42.3951 -42.3951 -41.1627 -41.1627 -41.1599 -41.1599 -41.1078 -41.1078 -41.1063 -41.1063 -17.9978 -17.9978 -17.9326 -17.9326 -17.7904 -17.7904 -17.7875 -17.7875 -0.7592 -0.7592 -0.5615 -0.5615 -0.3095 -0.3095 -0.2527 -0.2527 0.0475 0.0475 0.0676 0.0676 0.3697 0.3697 0.3792 0.3792 0.8733 0.8733 1.0627 1.0627 1.3883 1.3883 1.4737 1.4737 6.0220 6.0220 6.0674 6.0674 6.2192 6.2192 6.2330 6.2330 6.3397 6.3397 6.3909 6.3909 6.8581 6.8581 6.8740 6.8740 7.4101 7.4101 7.5605 7.5605 10.9593 10.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0676 1.0676 1.0821 1.0821 0.9102 0.9102 0.8706 0.8706 0.4896 0.4896 0.3156 0.3156 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): -72.7575 -72.7575 -72.7574 -72.7574 -42.3976 -42.3976 -42.3963 -42.3963 -41.1644 -41.1644 -41.1610 -41.1610 -41.1093 -41.1093 -41.1074 -41.1074 -17.9461 -17.9461 -17.8987 -17.8987 -17.8095 -17.8095 -17.8019 -17.8019 -0.6855 -0.6855 -0.5320 -0.5320 -0.4580 -0.4580 -0.4428 -0.4428 0.0595 0.0595 0.1313 0.1313 0.2774 0.2774 0.3432 0.3432 0.9817 0.9817 1.0764 1.0764 1.3354 1.3354 1.4132 1.4132 5.9596 5.9596 5.9987 5.9987 6.2590 6.2590 6.2760 6.2760 6.3637 6.3637 6.3992 6.3992 6.7580 6.7580 6.7696 6.7696 7.5050 7.5050 7.6053 7.6053 11.7732 11.7732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0390 1.0390 1.0569 1.0569 0.7869 0.7869 0.7270 0.7270 0.4041 0.4041 0.2908 0.2908 0.0004 0.0004 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.6733 ( 3345 PWs) bands (ev): -72.7573 -72.7573 -72.7573 -72.7573 -42.3984 -42.3984 -42.3969 -42.3969 -41.1655 -41.1655 -41.1617 -41.1617 -41.1101 -41.1101 -41.1080 -41.1080 -17.9004 -17.9004 -17.8788 -17.8788 -17.8269 -17.8269 -17.8191 -17.8191 -0.7171 -0.7171 -0.6812 -0.6812 -0.4282 -0.4282 -0.4015 -0.4015 0.0840 0.0840 0.1498 0.1498 0.2464 0.2464 0.3130 0.3130 1.0362 1.0362 1.0607 1.0607 1.3202 1.3202 1.3595 1.3595 5.9282 5.9282 5.9506 5.9506 6.2771 6.2771 6.2857 6.2857 6.3820 6.3820 6.4083 6.4083 6.7143 6.7143 6.7213 6.7213 7.5791 7.5791 7.6141 7.6141 12.6883 12.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0268 1.0268 1.0352 1.0352 0.7229 0.7229 0.6916 0.6916 0.3434 0.3434 0.2649 0.2649 0.0012 0.0012 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.0000 ( 3325 PWs) bands (ev): -72.7583 -72.7583 -72.7580 -72.7580 -42.3949 -42.3949 -42.3915 -42.3915 -41.1601 -41.1601 -41.1575 -41.1575 -41.1035 -41.1035 -41.1034 -41.1034 -18.2069 -18.2069 -17.8661 -17.8661 -17.7801 -17.7801 -17.7653 -17.7653 -1.4015 -1.4015 -0.5870 -0.5870 0.0103 0.0103 0.1432 0.1432 0.1721 0.1721 0.2310 0.2310 0.3859 0.3859 0.4032 0.4032 1.0128 1.0128 1.2668 1.2668 1.4525 1.4525 1.7250 1.7250 5.9402 5.9402 6.0116 6.0116 6.1063 6.1063 6.1427 6.1427 6.1876 6.1876 6.5477 6.5477 6.6392 6.6392 7.4274 7.4274 7.4831 7.4831 7.7257 7.7257 8.3982 8.3982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0312 1.0312 1.0629 1.0629 1.0793 1.0793 1.0548 1.0548 0.9861 0.9861 0.0396 0.0396 0.0069 0.0069 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): -72.7583 -72.7583 -72.7580 -72.7580 -42.3952 -42.3952 -42.3919 -42.3919 -41.1604 -41.1604 -41.1579 -41.1579 -41.1041 -41.1041 -41.1038 -41.1038 -18.1913 -18.1913 -17.8630 -17.8630 -17.7809 -17.7809 -17.7678 -17.7678 -1.3589 -1.3589 -0.5693 -0.5693 -0.0292 -0.0292 0.0998 0.0998 0.1846 0.1846 0.2078 0.2078 0.4033 0.4033 0.4476 0.4476 0.8498 0.8498 1.3046 1.3046 1.4248 1.4248 1.7053 1.7053 5.9662 5.9662 6.0430 6.0430 6.0816 6.0816 6.1614 6.1614 6.1867 6.1867 6.5299 6.5299 6.6786 6.6786 7.3470 7.3470 7.4326 7.4326 7.7231 7.7231 8.5960 8.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0419 1.0419 1.0758 1.0758 1.0833 1.0833 1.0317 1.0317 0.9879 0.9879 0.0531 0.0531 0.0029 0.0029 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): -72.7581 -72.7581 -72.7578 -72.7578 -42.3959 -42.3959 -42.3931 -42.3931 -41.1611 -41.1611 -41.1589 -41.1589 -41.1057 -41.1057 -41.1050 -41.1050 -18.1475 -18.1475 -17.8554 -17.8554 -17.7830 -17.7830 -17.7753 -17.7753 -1.2405 -1.2405 -0.5243 -0.5243 -0.0945 -0.0945 0.0090 0.0090 0.0532 0.0532 0.3177 0.3177 0.3787 0.3787 0.5275 0.5275 0.5805 0.5805 1.3013 1.3013 1.3488 1.3488 1.6485 1.6485 6.0157 6.0157 6.0502 6.0502 6.1214 6.1214 6.1826 6.1826 6.1975 6.1975 6.4809 6.4809 6.7761 6.7761 7.1873 7.1873 7.3138 7.3138 7.6923 7.6923 9.1371 9.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0648 1.0648 1.0781 1.0781 1.0721 1.0721 0.9960 0.9960 0.9647 0.9647 0.1102 0.1102 0.0002 0.0002 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): -72.7578 -72.7578 -72.7576 -72.7576 -42.3969 -42.3969 -42.3946 -42.3946 -41.1624 -41.1624 -41.1603 -41.1603 -41.1075 -41.1075 -41.1065 -41.1065 -18.0837 -18.0837 -17.8494 -17.8494 -17.7878 -17.7878 -17.7854 -17.7854 -1.0740 -1.0740 -0.4763 -0.4763 -0.1978 -0.1978 -0.1211 -0.1211 0.0251 0.0251 0.0985 0.0985 0.4868 0.4868 0.5110 0.5110 0.5676 0.5676 1.2337 1.2337 1.2609 1.2609 1.5521 1.5521 6.0029 6.0029 6.0964 6.0964 6.1915 6.1915 6.2050 6.2050 6.2377 6.2377 6.4183 6.4183 6.8562 6.8562 7.0733 7.0733 7.1841 7.1841 7.6211 7.6211 9.9327 9.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0589 1.0589 1.0820 1.0820 0.9781 0.9781 0.9471 0.9471 0.8562 0.8562 0.2381 0.2381 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): -72.7575 -72.7575 -72.7574 -72.7574 -42.3977 -42.3977 -42.3961 -42.3961 -41.1637 -41.1637 -41.1617 -41.1617 -41.1089 -41.1089 -41.1078 -41.1078 -18.0117 -18.0117 -17.8562 -17.8562 -17.7994 -17.7994 -17.7882 -17.7882 -0.9025 -0.9025 -0.4612 -0.4612 -0.3468 -0.3468 -0.2402 -0.2402 -0.0977 -0.0977 0.1057 0.1057 0.4537 0.4537 0.4938 0.4938 0.7242 0.7242 1.1686 1.1686 1.1855 1.1855 1.4092 1.4092 5.9972 5.9972 6.1483 6.1483 6.1946 6.1946 6.2439 6.2439 6.2950 6.2950 6.3814 6.3814 6.8178 6.8178 7.0734 7.0734 7.1105 7.1105 7.5351 7.5351 10.8976 10.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0562 1.0562 1.0487 1.0487 0.9711 0.9711 0.8368 0.8368 0.6569 0.6569 0.3454 0.3454 0.0001 0.0001 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3981 -42.3981 -42.3972 -42.3972 -41.1647 -41.1647 -41.1625 -41.1625 -41.1096 -41.1096 -41.1085 -41.1085 -17.9438 -17.9438 -17.8877 -17.8877 -17.8039 -17.8039 -17.7898 -17.7898 -0.7801 -0.7801 -0.4704 -0.4704 -0.4413 -0.4413 -0.4092 -0.4092 -0.0474 -0.0474 0.2130 0.2130 0.3486 0.3486 0.4064 0.4064 0.9572 0.9572 1.1260 1.1260 1.1374 1.1374 1.2404 1.2404 6.0122 6.0122 6.1523 6.1523 6.1884 6.1884 6.2748 6.2748 6.3234 6.3234 6.3834 6.3834 6.7683 6.7683 7.0224 7.0224 7.1557 7.1557 7.4754 7.4754 11.9636 11.9636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0632 1.0632 1.0439 1.0439 0.9844 0.9844 0.7312 0.7312 0.5501 0.5501 0.3391 0.3391 0.0003 0.0003 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): -72.7583 -72.7583 -72.7581 -72.7581 -42.3944 -42.3944 -42.3920 -42.3920 -41.1597 -41.1597 -41.1579 -41.1579 -41.1035 -41.1035 -41.1034 -41.1034 -18.1559 -18.1559 -17.9197 -17.9197 -17.7804 -17.7804 -17.7652 -17.7652 -1.2517 -1.2517 -0.6604 -0.6604 0.0833 0.0833 0.1317 0.1317 0.1612 0.1612 0.2100 0.2100 0.4840 0.4840 0.4972 0.4972 0.9160 0.9160 1.0340 1.0340 1.4028 1.4028 1.6325 1.6325 5.9641 5.9641 6.0410 6.0410 6.1399 6.1399 6.1861 6.1861 6.2247 6.2247 6.4811 6.4811 6.7655 6.7655 7.3974 7.3974 7.4635 7.4635 7.5413 7.5413 9.0035 9.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0409 1.0409 1.0751 1.0751 1.0576 1.0576 0.9891 0.9891 0.8951 0.8951 0.1100 0.1100 0.0003 0.0003 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): -72.7582 -72.7582 -72.7580 -72.7580 -42.3947 -42.3947 -42.3924 -42.3924 -41.1600 -41.1600 -41.1582 -41.1582 -41.1042 -41.1042 -41.1038 -41.1038 -18.1419 -18.1419 -17.9141 -17.9141 -17.7814 -17.7814 -17.7680 -17.7680 -1.2153 -1.2153 -0.6386 -0.6386 -0.0192 -0.0192 0.0920 0.0920 0.1723 0.1723 0.2771 0.2771 0.4629 0.4629 0.5097 0.5097 0.7324 0.7324 1.1376 1.1376 1.3879 1.3879 1.6202 1.6202 5.9925 5.9925 6.0695 6.0695 6.1133 6.1133 6.1918 6.1918 6.2319 6.2319 6.4676 6.4676 6.7991 6.7991 7.2945 7.2945 7.4119 7.4119 7.5737 7.5737 9.1832 9.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0540 1.0540 1.0824 1.0824 1.0765 1.0765 0.9772 0.9772 0.8739 0.8739 0.1317 0.1317 0.0001 0.0001 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): -72.7580 -72.7580 -72.7578 -72.7578 -42.3955 -42.3955 -42.3935 -42.3935 -41.1610 -41.1610 -41.1590 -41.1590 -41.1058 -41.1058 -41.1049 -41.1049 -18.1028 -18.1028 -17.8993 -17.8993 -17.7846 -17.7846 -17.7763 -17.7763 -1.1174 -1.1174 -0.5828 -0.5828 -0.1303 -0.1303 0.0221 0.0221 0.0466 0.0466 0.2639 0.2639 0.4838 0.4838 0.5330 0.5330 0.5618 0.5618 1.1998 1.1998 1.3449 1.3449 1.5849 1.5849 6.0365 6.0365 6.0753 6.0753 6.1448 6.1448 6.1895 6.1895 6.2524 6.2524 6.4337 6.4337 6.8672 6.8672 7.1160 7.1160 7.3007 7.3007 7.6074 7.6074 9.6709 9.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0735 1.0735 1.0831 1.0831 1.0526 1.0526 0.9821 0.9821 0.8091 0.8091 0.2003 0.2003 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): -72.7577 -72.7577 -72.7576 -72.7576 -42.3966 -42.3966 -42.3949 -42.3949 -41.1625 -41.1625 -41.1602 -41.1602 -41.1076 -41.1076 -41.1064 -41.1064 -18.0464 -18.0464 -17.8810 -17.8810 -17.7917 -17.7917 -17.7880 -17.7880 -0.9908 -0.9908 -0.5253 -0.5253 -0.2382 -0.2382 -0.1402 -0.1402 -0.0666 -0.0666 0.1208 0.1208 0.4605 0.4605 0.5255 0.5255 0.6811 0.6811 1.1922 1.1922 1.2924 1.2924 1.5262 1.5262 5.9968 5.9968 6.1138 6.1138 6.1827 6.1827 6.2259 6.2259 6.2787 6.2787 6.4011 6.4011 6.8447 6.8447 7.0161 7.0161 7.2329 7.2329 7.6154 7.6154 10.3887 10.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0560 1.0560 1.0762 1.0762 0.9958 0.9958 0.8917 0.8917 0.7171 0.7171 0.2855 0.2855 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): -72.7575 -72.7575 -72.7574 -72.7574 -42.3976 -42.3976 -42.3962 -42.3962 -41.1641 -41.1641 -41.1613 -41.1613 -41.1091 -41.1091 -41.1076 -41.1076 -17.9837 -17.9837 -17.8685 -17.8685 -17.8096 -17.8096 -17.7938 -17.7938 -0.8881 -0.8881 -0.5282 -0.5282 -0.3606 -0.3606 -0.3133 -0.3133 -0.0901 -0.0901 0.1388 0.1388 0.3945 0.3945 0.4578 0.4578 0.8705 0.8705 1.1563 1.1563 1.2445 1.2445 1.4374 1.4374 5.9660 5.9660 6.0977 6.0977 6.2162 6.2162 6.2622 6.2622 6.3147 6.3147 6.3968 6.3968 6.7536 6.7536 6.9521 6.9521 7.2714 7.2714 7.6023 7.6023 11.2700 11.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0418 1.0418 1.0817 1.0817 0.9185 0.9185 0.7759 0.7759 0.5828 0.5828 0.2981 0.2981 0.0004 0.0004 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3982 -42.3982 -42.3971 -42.3971 -41.1650 -41.1650 -41.1621 -41.1621 -41.1099 -41.1099 -41.1083 -41.1083 -17.9269 -17.9269 -17.8789 -17.8789 -17.8209 -17.8209 -17.7981 -17.7981 -0.8474 -0.8474 -0.6079 -0.6079 -0.4287 -0.4287 -0.3297 -0.3297 -0.0679 -0.0679 0.2184 0.2184 0.3126 0.3126 0.3787 0.3787 1.0421 1.0421 1.1265 1.1265 1.2165 1.2165 1.3267 1.3267 5.9582 5.9582 6.0654 6.0654 6.2298 6.2298 6.2830 6.2830 6.3400 6.3400 6.4084 6.4084 6.7058 6.7058 6.9042 6.9042 7.3175 7.3175 7.5871 7.5871 12.2580 12.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0384 1.0384 1.0818 1.0818 0.8801 0.8801 0.7013 0.7013 0.4884 0.4884 0.2647 0.2647 0.0015 0.0015 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): -72.7582 -72.7582 -72.7582 -72.7582 -42.3936 -42.3936 -42.3928 -42.3928 -41.1591 -41.1591 -41.1584 -41.1584 -41.1035 -41.1035 -41.1035 -41.1035 -18.0812 -18.0812 -17.9969 -17.9969 -17.7756 -17.7756 -17.7696 -17.7696 -1.0413 -1.0413 -0.8237 -0.8237 0.1331 0.1331 0.1446 0.1446 0.1861 0.1861 0.2251 0.2251 0.5795 0.5795 0.6331 0.6331 0.7592 0.7592 0.7897 0.7897 1.4114 1.4114 1.5080 1.5080 6.0072 6.0072 6.0394 6.0394 6.1810 6.1810 6.2112 6.2112 6.2879 6.2879 6.3871 6.3871 6.9938 6.9938 7.2724 7.2724 7.3988 7.3988 7.4309 7.4309 9.8463 9.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0609 1.0609 1.0745 1.0745 0.9990 0.9990 0.9316 0.9316 0.6833 0.6833 0.3275 0.3275 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): -72.7582 -72.7582 -72.7581 -72.7581 -42.3940 -42.3940 -42.3931 -42.3931 -41.1596 -41.1596 -41.1585 -41.1585 -41.1042 -41.1042 -41.1038 -41.1038 -18.0697 -18.0697 -17.9884 -17.9884 -17.7774 -17.7774 -17.7720 -17.7720 -1.0115 -1.0115 -0.7984 -0.7984 0.0252 0.0252 0.0694 0.0694 0.2185 0.2185 0.2629 0.2629 0.5359 0.5359 0.5961 0.5961 0.6760 0.6760 0.9074 0.9074 1.4113 1.4113 1.5064 1.5064 6.0370 6.0370 6.0697 6.0697 6.1583 6.1583 6.1988 6.1988 6.2950 6.2950 6.3831 6.3831 7.0052 7.0052 7.2149 7.2149 7.3765 7.3765 7.4133 7.4133 10.0083 10.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0737 1.0737 1.0825 1.0825 1.0361 1.0361 0.9617 0.9617 0.6568 0.6568 0.3400 0.3400 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): -72.7580 -72.7580 -72.7579 -72.7579 -42.3950 -42.3950 -42.3940 -42.3940 -41.1609 -41.1609 -41.1591 -41.1591 -41.1058 -41.1058 -41.1049 -41.1049 -18.0377 -18.0377 -17.9649 -17.9649 -17.7826 -17.7826 -17.7792 -17.7792 -0.9344 -0.9344 -0.7342 -0.7342 -0.1195 -0.1195 -0.0569 -0.0569 0.1371 0.1371 0.2070 0.2070 0.4687 0.4687 0.5020 0.5020 0.7632 0.7632 1.0065 1.0065 1.4003 1.4003 1.4930 1.4930 6.0820 6.0820 6.1102 6.1102 6.1431 6.1431 6.1776 6.1776 6.3087 6.3087 6.3765 6.3765 6.9837 6.9837 7.0662 7.0662 7.3273 7.3273 7.4576 7.4576 10.4490 10.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0833 1.0833 1.0778 1.0778 1.0544 1.0544 1.0053 1.0053 0.6056 0.6056 0.3613 0.3613 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): -72.7577 -72.7577 -72.7576 -72.7576 -42.3963 -42.3963 -42.3952 -42.3952 -41.1626 -41.1626 -41.1600 -41.1600 -41.1077 -41.1077 -41.1063 -41.1063 -17.9924 -17.9924 -17.9328 -17.9328 -17.7924 -17.7924 -17.7903 -17.7903 -0.8484 -0.8484 -0.6702 -0.6702 -0.2743 -0.2743 -0.2479 -0.2479 0.0632 0.0632 0.1362 0.1362 0.4110 0.4110 0.4424 0.4424 0.8913 0.8913 1.0747 1.0747 1.3726 1.3726 1.4617 1.4617 6.0264 6.0264 6.0815 6.0815 6.2005 6.2005 6.2257 6.2257 6.3250 6.3250 6.3768 6.3768 6.8637 6.8637 6.9334 6.9334 7.3707 7.3707 7.5215 7.5215 11.0921 11.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0694 1.0694 1.0833 1.0833 0.9578 0.9578 0.8922 0.8922 0.5442 0.5442 0.3602 0.3602 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): -72.7575 -72.7575 -72.7574 -72.7574 -42.3976 -42.3976 -42.3963 -42.3963 -41.1643 -41.1643 -41.1611 -41.1611 -41.1092 -41.1092 -41.1075 -41.1075 -17.9436 -17.9436 -17.9009 -17.9009 -17.8092 -17.8092 -17.8019 -17.8019 -0.8172 -0.8172 -0.6838 -0.6838 -0.3899 -0.3899 -0.3576 -0.3576 0.0604 0.0604 0.1538 0.1538 0.3322 0.3322 0.3627 0.3627 1.0135 1.0135 1.1082 1.1082 1.3399 1.3399 1.4188 1.4188 5.9706 5.9706 6.0231 6.0231 6.2492 6.2492 6.2678 6.2678 6.3464 6.3464 6.3881 6.3881 6.7602 6.7602 6.8347 6.8347 7.4474 7.4474 7.5725 7.5725 11.8785 11.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0438 1.0438 1.0680 1.0680 0.8196 0.8196 0.7561 0.7561 0.4651 0.4651 0.3243 0.3243 0.0004 0.0004 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3983 -42.3983 -42.3970 -42.3970 -41.1653 -41.1653 -41.1619 -41.1619 -41.1100 -41.1100 -41.1081 -41.1081 -17.9032 -17.9032 -17.8815 -17.8815 -17.8264 -17.8264 -17.8132 -17.8132 -0.8438 -0.8438 -0.7578 -0.7578 -0.4031 -0.4031 -0.3518 -0.3518 0.0758 0.0758 0.2094 0.2094 0.2546 0.2546 0.2964 0.2964 1.0875 1.0875 1.1190 1.1190 1.3280 1.3280 1.3744 1.3744 5.9402 5.9402 5.9821 5.9821 6.2686 6.2686 6.2855 6.2855 6.3645 6.3645 6.4000 6.4000 6.7133 6.7133 6.7830 6.7830 7.4976 7.4976 7.5985 7.5985 12.7615 12.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0311 1.0311 1.0491 1.0491 0.7534 0.7534 0.6923 0.6923 0.4013 0.4013 0.2884 0.2884 0.0013 0.0013 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.0000 ( 3331 PWs) bands (ev): -72.7583 -72.7583 -72.7581 -72.7581 -42.3940 -42.3940 -42.3924 -42.3924 -41.1594 -41.1594 -41.1582 -41.1582 -41.1035 -41.1035 -41.1034 -41.1034 -18.1156 -18.1156 -17.9466 -17.9466 -17.7897 -17.7897 -17.7709 -17.7709 -1.1962 -1.1962 -0.7774 -0.7774 0.1304 0.1304 0.1402 0.1402 0.1603 0.1603 0.2420 0.2420 0.5599 0.5599 0.6391 0.6391 0.8519 0.8519 0.9789 0.9789 1.3261 1.3261 1.5399 1.5399 5.9339 5.9339 6.0347 6.0347 6.1305 6.1305 6.2066 6.2066 6.2485 6.2485 6.4385 6.4385 6.8145 6.8145 7.3603 7.3603 7.3987 7.3987 7.4839 7.4839 9.5759 9.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0288 1.0288 1.0728 1.0728 1.0658 1.0658 0.9432 0.9432 0.8219 0.8219 0.1894 0.1894 0.0001 0.0001 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): -72.7582 -72.7582 -72.7581 -72.7581 -42.3943 -42.3943 -42.3928 -42.3928 -41.1598 -41.1598 -41.1584 -41.1584 -41.1042 -41.1042 -41.1038 -41.1038 -18.1030 -18.1030 -17.9400 -17.9400 -17.7903 -17.7903 -17.7734 -17.7734 -1.1684 -1.1684 -0.7574 -0.7574 -0.0312 -0.0312 0.0640 0.0640 0.2469 0.2469 0.3523 0.3523 0.4883 0.4883 0.6468 0.6468 0.7171 0.7171 1.0790 1.0790 1.3163 1.3163 1.5296 1.5296 5.9637 5.9637 6.0638 6.0638 6.1150 6.1150 6.2084 6.2084 6.2500 6.2500 6.4251 6.4251 6.8509 6.8509 7.2592 7.2592 7.4217 7.4217 7.4535 7.4535 9.7341 9.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0408 1.0408 1.0815 1.0815 1.0757 1.0757 0.9387 0.9387 0.8169 0.8169 0.2209 0.2209 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): -72.7580 -72.7580 -72.7579 -72.7579 -42.3952 -42.3952 -42.3938 -42.3938 -41.1608 -41.1608 -41.1592 -41.1592 -41.1057 -41.1057 -41.1050 -41.1050 -18.0680 -18.0680 -17.9227 -17.9227 -17.7922 -17.7922 -17.7809 -17.7809 -1.0969 -1.0969 -0.7106 -0.7106 -0.1700 -0.1700 -0.0609 -0.0609 0.1604 0.1604 0.3302 0.3302 0.5413 0.5413 0.5718 0.5718 0.6682 0.6682 1.1722 1.1722 1.2842 1.2842 1.5121 1.5121 6.0298 6.0298 6.0715 6.0715 6.1427 6.1427 6.2109 6.2109 6.2518 6.2518 6.3942 6.3942 6.9197 6.9197 7.1057 7.1057 7.3058 7.3058 7.4984 7.4984 10.1698 10.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0708 1.0708 1.0827 1.0827 1.0548 1.0548 0.9325 0.9325 0.8112 0.8112 0.3056 0.3056 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): -72.7577 -72.7577 -72.7576 -72.7576 -42.3964 -42.3964 -42.3951 -42.3951 -41.1624 -41.1624 -41.1603 -41.1603 -41.1075 -41.1075 -41.1065 -41.1065 -18.0182 -18.0182 -17.9007 -17.9007 -17.7948 -17.7948 -17.7934 -17.7934 -1.0164 -1.0164 -0.6776 -0.6776 -0.2513 -0.2513 -0.2317 -0.2317 0.0318 0.0318 0.2019 0.2019 0.4732 0.4732 0.5837 0.5837 0.7907 0.7907 1.2185 1.2185 1.2515 1.2515 1.4919 1.4919 6.0102 6.0102 6.1240 6.1240 6.1950 6.1950 6.2132 6.2132 6.2595 6.2595 6.3759 6.3759 6.8544 6.8544 7.1051 7.1051 7.1745 7.1745 7.5425 7.5425 10.8177 10.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0623 1.0623 1.0705 1.0705 0.9703 0.9703 0.9264 0.9264 0.7850 0.7850 0.3631 0.3631 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): -72.7575 -72.7575 -72.7574 -72.7574 -42.3975 -42.3975 -42.3964 -42.3964 -41.1639 -41.1639 -41.1615 -41.1615 -41.1090 -41.1090 -41.1077 -41.1077 -17.9643 -17.9643 -17.8825 -17.8825 -17.8112 -17.8112 -17.7969 -17.7969 -0.9716 -0.9716 -0.7055 -0.7055 -0.3773 -0.3773 -0.2738 -0.2738 -0.0347 -0.0347 0.1745 0.1745 0.3803 0.3803 0.4950 0.4950 0.9785 0.9785 1.2255 1.2255 1.2444 1.2444 1.4484 1.4484 5.9734 5.9734 6.1578 6.1578 6.1691 6.1691 6.2477 6.2477 6.3033 6.3033 6.3871 6.3871 6.7528 6.7528 7.0637 7.0637 7.1773 7.1773 7.5733 7.5733 11.6217 11.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0451 1.0451 1.0367 1.0367 1.0199 1.0199 0.8247 0.8247 0.6258 0.6258 0.3275 0.3275 0.0005 0.0005 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3982 -42.3982 -42.3971 -42.3971 -41.1649 -41.1649 -41.1622 -41.1622 -41.1098 -41.1098 -41.1083 -41.1083 -17.9198 -17.9198 -17.8780 -17.8780 -17.8275 -17.8275 -17.7982 -17.7982 -0.9691 -0.9691 -0.7648 -0.7648 -0.4210 -0.4210 -0.2649 -0.2649 -0.0495 -0.0495 0.2048 0.2048 0.3015 0.3015 0.4110 0.4110 1.1408 1.1408 1.2208 1.2208 1.2347 1.2347 1.3811 1.3811 5.9552 5.9552 6.1272 6.1272 6.1672 6.1672 6.2875 6.2875 6.3320 6.3320 6.4034 6.4034 6.7042 6.7042 7.0099 7.0099 7.2074 7.2074 7.5908 7.5908 12.5260 12.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0371 1.0371 1.0683 1.0683 1.0230 1.0230 0.6847 0.6847 0.5182 0.5182 0.2788 0.2788 0.0016 0.0016 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): -72.7582 -72.7582 -72.7582 -72.7582 -42.3935 -42.3935 -42.3929 -42.3929 -41.1590 -41.1590 -41.1586 -41.1586 -41.1035 -41.1035 -41.1034 -41.1034 -18.0580 -18.0580 -17.9963 -17.9963 -17.7890 -17.7890 -17.7806 -17.7806 -1.0906 -1.0906 -0.9401 -0.9401 0.1366 0.1366 0.1474 0.1474 0.2299 0.2299 0.2785 0.2785 0.6531 0.6531 0.7499 0.7499 0.7808 0.7808 0.8973 0.8973 1.3039 1.3039 1.4093 1.4093 5.9496 5.9496 5.9960 5.9960 6.1481 6.1481 6.1840 6.1840 6.3054 6.3054 6.3752 6.3752 6.9490 6.9490 7.1460 7.1460 7.4291 7.4291 7.4660 7.4660 10.3584 10.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0348 1.0348 1.0556 1.0556 1.0489 1.0489 0.9934 0.9934 0.6178 0.6178 0.3654 0.3654 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): -72.7581 -72.7581 -72.7581 -72.7581 -42.3939 -42.3939 -42.3933 -42.3933 -41.1595 -41.1595 -41.1587 -41.1587 -41.1042 -41.1042 -41.1038 -41.1038 -18.0474 -18.0474 -17.9879 -17.9879 -17.7900 -17.7900 -17.7824 -17.7824 -1.0695 -1.0695 -0.9216 -0.9216 -0.0122 -0.0122 0.0246 0.0246 0.3387 0.3387 0.3775 0.3775 0.5862 0.5862 0.6767 0.6767 0.7864 0.7864 0.9514 0.9514 1.3071 1.3071 1.4073 1.4073 5.9802 5.9802 6.0271 6.0271 6.1393 6.1393 6.1822 6.1822 6.2994 6.2994 6.3646 6.3646 6.9768 6.9768 7.1456 7.1456 7.3903 7.3903 7.4167 7.4167 10.4986 10.4986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0482 1.0482 1.0697 1.0697 1.0582 1.0582 0.9967 0.9967 0.6404 0.6404 0.4012 0.4012 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): -72.7579 -72.7579 -72.7579 -72.7579 -42.3949 -42.3949 -42.3942 -42.3942 -41.1607 -41.1607 -41.1594 -41.1594 -41.1057 -41.1057 -41.1050 -41.1050 -18.0183 -18.0183 -17.9654 -17.9654 -17.7929 -17.7929 -17.7876 -17.7876 -1.0190 -1.0190 -0.8796 -0.8796 -0.1749 -0.1749 -0.1363 -0.1363 0.3014 0.3014 0.3569 0.3569 0.5592 0.5592 0.5970 0.5970 0.8337 0.8337 1.0340 1.0340 1.3118 1.3118 1.4091 1.4091 6.0487 6.0487 6.0895 6.0895 6.1236 6.1236 6.1796 6.1796 6.2865 6.2865 6.3431 6.3431 7.0160 7.0160 7.0972 7.0972 7.3078 7.3078 7.3744 7.3744 10.8879 10.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0777 1.0777 1.0830 1.0830 1.0708 1.0708 1.0017 1.0017 0.6885 0.6885 0.4771 0.4771 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): -72.7577 -72.7577 -72.7576 -72.7576 -42.3962 -42.3962 -42.3954 -42.3954 -41.1623 -41.1623 -41.1604 -41.1604 -41.1075 -41.1075 -41.1065 -41.1065 -17.9780 -17.9780 -17.9354 -17.9354 -17.7975 -17.7975 -17.7962 -17.7962 -0.9740 -0.9740 -0.8518 -0.8518 -0.2912 -0.2912 -0.2842 -0.2842 0.1854 0.1854 0.2349 0.2349 0.4916 0.4916 0.5560 0.5560 0.9600 0.9600 1.1205 1.1205 1.3220 1.3220 1.4183 1.4183 6.0527 6.0527 6.1085 6.1085 6.1738 6.1738 6.2010 6.2010 6.2818 6.2818 6.3359 6.3359 6.9303 6.9303 7.0366 7.0366 7.2759 7.2759 7.4192 7.4192 11.4674 11.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0789 1.0789 1.0785 1.0785 1.0121 1.0121 0.9567 0.9567 0.7058 0.7058 0.5035 0.5035 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): -72.7574 -72.7574 -72.7574 -72.7574 -42.3974 -42.3974 -42.3965 -42.3965 -41.1638 -41.1638 -41.1616 -41.1616 -41.1089 -41.1089 -41.1077 -41.1077 -17.9367 -17.9367 -17.9071 -17.9071 -17.8081 -17.8081 -17.8023 -17.8023 -0.9707 -0.9707 -0.8740 -0.8740 -0.3808 -0.3808 -0.3456 -0.3456 0.1306 0.1306 0.1873 0.1873 0.3821 0.3821 0.4554 0.4554 1.1026 1.1026 1.1919 1.1919 1.3368 1.3368 1.4187 1.4187 6.0117 6.0117 6.0830 6.0830 6.2209 6.2209 6.2486 6.2486 6.3070 6.3070 6.3488 6.3488 6.8280 6.8280 6.9529 6.9529 7.3139 7.3139 7.4699 7.4699 12.1836 12.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0629 1.0629 1.0833 1.0833 0.9055 0.9055 0.8218 0.8218 0.6117 0.6117 0.4567 0.4567 0.0001 0.0001 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3981 -42.3981 -42.3972 -42.3972 -41.1648 -41.1648 -41.1624 -41.1624 -41.1097 -41.1097 -41.1084 -41.1084 -17.9068 -17.9068 -17.8902 -17.8902 -17.8192 -17.8192 -17.8064 -17.8064 -0.9937 -0.9937 -0.9166 -0.9166 -0.4056 -0.4056 -0.3544 -0.3544 0.1308 0.1308 0.2054 0.2054 0.2781 0.2781 0.3682 0.3682 1.2035 1.2035 1.2329 1.2329 1.3446 1.3446 1.4016 1.4016 5.9854 5.9854 6.0546 6.0546 6.2335 6.2335 6.2855 6.2855 6.3350 6.3350 6.3642 6.3642 6.7745 6.7745 6.9006 6.9006 7.3396 7.3396 7.4996 7.4996 12.9733 12.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0507 1.0507 1.0794 1.0794 0.8693 0.8693 0.6922 0.6922 0.5068 0.5068 0.4026 0.4026 0.0002 0.0002 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): -72.7582 -72.7582 -72.7582 -72.7582 -42.3933 -42.3933 -42.3931 -42.3931 -41.1589 -41.1589 -41.1588 -41.1588 -41.1034 -41.1034 -41.1034 -41.1034 -18.0286 -18.0286 -18.0054 -18.0054 -17.7973 -17.7973 -17.7930 -17.7930 -1.1016 -1.1016 -1.0483 -1.0483 0.1420 0.1420 0.1466 0.1466 0.2871 0.2871 0.3120 0.3120 0.6857 0.6857 0.7229 0.7229 0.9535 0.9535 1.0373 1.0373 1.1864 1.1864 1.2764 1.2764 5.9153 5.9153 5.9384 5.9384 6.1340 6.1340 6.1496 6.1496 6.3302 6.3302 6.3552 6.3552 6.9592 6.9592 7.0289 7.0289 7.4651 7.4651 7.4808 7.4808 11.0605 11.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0225 1.0225 1.0305 1.0305 1.0629 1.0629 1.0472 1.0472 0.5246 0.5246 0.4337 0.4337 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): -72.7581 -72.7581 -72.7581 -72.7581 -42.3937 -42.3937 -42.3934 -42.3934 -41.1593 -41.1593 -41.1590 -41.1590 -41.1041 -41.1041 -41.1039 -41.1039 -18.0192 -18.0192 -17.9968 -17.9968 -17.7979 -17.7979 -17.7940 -17.7940 -1.0859 -1.0859 -1.0334 -1.0334 -0.0226 -0.0226 -0.0087 -0.0087 0.4417 0.4417 0.4652 0.4652 0.6140 0.6140 0.6669 0.6669 0.9501 0.9501 1.0365 1.0365 1.1970 1.1970 1.2765 1.2765 5.9483 5.9483 5.9715 5.9715 6.1349 6.1349 6.1539 6.1539 6.3157 6.3157 6.3400 6.3400 6.9910 6.9910 7.0538 7.0538 7.4140 7.4140 7.4281 7.4281 11.1808 11.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0343 1.0343 1.0443 1.0443 1.0622 1.0622 1.0418 1.0418 0.5791 0.5791 0.4886 0.4886 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): -72.7579 -72.7579 -72.7579 -72.7579 -42.3947 -42.3947 -42.3944 -42.3944 -41.1603 -41.1603 -41.1597 -41.1597 -41.1055 -41.1055 -41.1052 -41.1052 -17.9938 -17.9938 -17.9740 -17.9740 -17.7996 -17.7996 -17.7968 -17.7968 -1.0510 -1.0510 -1.0015 -1.0015 -0.2022 -0.2022 -0.1889 -0.1889 0.4284 0.4284 0.4479 0.4479 0.6233 0.6233 0.6350 0.6350 0.9661 0.9661 1.0677 1.0677 1.2236 1.2236 1.2944 1.2944 6.0288 6.0288 6.0508 6.0508 6.1357 6.1357 6.1698 6.1698 6.2766 6.2766 6.3038 6.3038 7.0598 7.0598 7.0996 7.0996 7.2998 7.2998 7.3153 7.3153 11.5192 11.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0704 1.0704 1.0783 1.0783 1.0615 1.0615 1.0189 1.0189 0.7247 0.7247 0.6237 0.6237 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): -72.7577 -72.7577 -72.7577 -72.7577 -42.3960 -42.3960 -42.3956 -42.3956 -41.1618 -41.1618 -41.1609 -41.1609 -41.1072 -41.1072 -41.1068 -41.1068 -17.9597 -17.9597 -17.9439 -17.9439 -17.8018 -17.8018 -17.8010 -17.8010 -1.0280 -1.0280 -0.9847 -0.9847 -0.3233 -0.3233 -0.3207 -0.3207 0.2760 0.2760 0.2875 0.2875 0.5761 0.5761 0.6118 0.6118 1.0779 1.0779 1.1758 1.1758 1.2619 1.2619 1.3378 1.3378 6.0994 6.0994 6.1232 6.1232 6.1573 6.1573 6.1955 6.1955 6.2335 6.2335 6.2787 6.2787 7.0366 7.0366 7.1399 7.1399 7.1770 7.1770 7.2897 7.2897 12.0284 12.0284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0813 1.0813 1.0710 1.0710 1.0374 1.0374 0.9692 0.9692 0.8693 0.8693 0.7172 0.7172 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): -72.7574 -72.7574 -72.7574 -72.7574 -42.3971 -42.3971 -42.3967 -42.3967 -41.1633 -41.1633 -41.1622 -41.1622 -41.1086 -41.1086 -41.1080 -41.1080 -17.9269 -17.9269 -17.9163 -17.9163 -17.8060 -17.8060 -17.8038 -17.8038 -1.0394 -1.0394 -1.0043 -1.0043 -0.3940 -0.3940 -0.3815 -0.3815 0.1795 0.1795 0.1963 0.1963 0.4621 0.4621 0.5029 0.5029 1.2117 1.2117 1.2866 1.2866 1.3076 1.3076 1.3819 1.3819 6.0788 6.0788 6.1453 6.1453 6.1788 6.1788 6.2321 6.2321 6.2747 6.2747 6.2897 6.2897 6.9484 6.9484 7.0517 7.0517 7.2054 7.2054 7.3204 7.3204 12.6533 12.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0833 1.0833 1.0521 1.0521 1.0031 1.0031 0.8733 0.8733 0.7318 0.7318 0.6766 0.6766 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): -72.7573 -72.7573 -72.7573 -72.7573 -42.3979 -42.3979 -42.3974 -42.3974 -41.1642 -41.1642 -41.1630 -41.1630 -41.1094 -41.1094 -41.1087 -41.1087 -17.9061 -17.9061 -17.9000 -17.9000 -17.8100 -17.8100 -17.8050 -17.8050 -1.0643 -1.0643 -1.0347 -1.0347 -0.4162 -0.4162 -0.3984 -0.3984 0.1466 0.1466 0.1714 0.1714 0.3722 0.3722 0.4187 0.4187 1.2944 1.2944 1.3243 1.3243 1.3616 1.3616 1.4046 1.4046 6.0547 6.0547 6.1143 6.1143 6.1987 6.1987 6.2642 6.2642 6.3156 6.3156 6.3220 6.3220 6.8946 6.8946 6.9974 6.9974 7.2223 7.2223 7.3398 7.3398 13.2884 13.2885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0794 1.0794 1.0760 1.0760 0.9621 0.9621 0.7687 0.7687 0.5793 0.5793 0.5555 0.5555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3647 ev ! total energy = -810.52961164 Ry Harris-Foulkes estimate = -810.52961163 Ry estimated scf accuracy < 1.9E-10 Ry total all-electron energy = -5433.683363 Ry The total energy is the sum of the following terms: one-electron contribution = -376.75658337 Ry hartree contribution = 217.89539733 Ry xc contribution = -93.67303433 Ry ewald contribution = -357.75207839 Ry one-center paw contrib. = -200.24677126 Ry -> PAW hartree energy AE = 161.87697340 Ry -> PAW hartree energy PS = -162.91971086 Ry -> PAW xc energy AE = -103.55483152 Ry -> PAW xc energy PS = 26.83390266 Ry -> total E_H with PAW = 216.85265987 Ry -> total E_XC with PAW = -170.39396319 Ry smearing contrib. (-TS) = 0.00345838 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00131935 0.00131935 0.00000000 atom 4 type 1 force = -0.00131935 -0.00131935 0.00000000 atom 5 type 1 force = -0.00131935 0.00131935 0.00000000 atom 6 type 1 force = 0.00131935 -0.00131935 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.08348419 0.08348419 0.00000000 atom 4 type 1 force = -0.08348419 -0.08348419 0.00000000 atom 5 type 1 force = -0.08348419 0.08348419 -0.00000000 atom 6 type 1 force = 0.08348419 -0.08348419 -0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 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 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 1.50319473 1.50319473 -0.00000000 atom 4 type 1 force = -1.50319473 -1.50319473 0.00000000 atom 5 type 1 force = -1.50319473 1.50319473 0.00000000 atom 6 type 1 force = 1.50319473 -1.50319473 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00027570 -0.00027570 0.00000000 atom 4 type 1 force = 0.00027570 0.00027570 0.00000000 atom 5 type 1 force = 0.00027570 -0.00027570 0.00000000 atom 6 type 1 force = -0.00027570 0.00027570 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 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 2 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00001626 0.00001626 0.00000000 atom 4 type 1 force = -0.00001626 -0.00001626 0.00000000 atom 5 type 1 force = -0.00001626 0.00001626 -0.00000000 atom 6 type 1 force = 0.00001626 -0.00001626 -0.00000000 Total force = 0.003732 Total SCF correction = 0.000046 Computing stress (Cartesian axis) and pressure Message from routine stres: noncollinear stress + GGA not implemented Writing output data file ./out/MnF2.save/ init_run : 2.13s CPU 2.20s WALL ( 1 calls) electrons : 42.84s CPU 43.33s WALL ( 1 calls) forces : 0.78s CPU 0.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 0.97s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 9 calls) wfcinit:wfcr : 0.88s CPU 0.89s WALL ( 9 calls) potinit : 0.24s CPU 0.26s WALL ( 1 calls) hinit0 : 0.46s CPU 0.47s WALL ( 1 calls) Called by electrons: c_bands : 34.17s CPU 34.55s WALL ( 12 calls) sum_band : 5.57s CPU 5.61s WALL ( 12 calls) v_of_rho : 0.43s CPU 0.44s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.44s CPU 0.45s WALL ( 13 calls) newd : 0.85s CPU 0.87s WALL ( 12 calls) PAW_pot : 1.51s CPU 1.53s WALL ( 12 calls) mix_rho : 0.29s CPU 0.29s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.24s WALL ( 234 calls) cegterg : 28.59s CPU 28.95s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.36s WALL ( 108 calls) addusdens : 0.50s CPU 0.51s WALL ( 12 calls) Called by *egterg: h_psi : 19.14s CPU 19.31s WALL ( 384 calls) s_psi : 1.49s CPU 1.49s WALL ( 384 calls) g_psi : 0.13s CPU 0.13s WALL ( 267 calls) cdiaghg : 3.58s CPU 3.79s WALL ( 366 calls) cegterg:over : 1.88s CPU 1.90s WALL ( 267 calls) cegterg:upda : 1.56s CPU 1.56s WALL ( 267 calls) cegterg:last : 0.65s CPU 0.66s WALL ( 108 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 366 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 366 calls) cdiaghg:para : 0.52s CPU 0.54s WALL ( 732 calls) Called by h_psi: h_psi:calbec : 1.23s CPU 1.23s WALL ( 384 calls) vloc_psi : 16.24s CPU 16.38s WALL ( 384 calls) vloc_psi:tg_ : 0.09s CPU 0.10s WALL ( 384 calls) add_vuspsi : 1.50s CPU 1.51s WALL ( 384 calls) General routines calbec : 1.91s CPU 1.90s WALL ( 528 calls) fft : 0.41s CPU 0.44s WALL ( 265 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 16.90s CPU 16.77s WALL ( 43636 calls) interpolate : 0.11s CPU 0.11s WALL ( 48 calls) Parallel routines fft_scatt_xy : 2.68s CPU 2.59s WALL ( 43997 calls) fft_scatt_yz : 3.20s CPU 2.99s WALL ( 43997 calls) fft_scatt_tg : 1.32s CPU 1.32s WALL ( 43636 calls) PAW routines PAW_pot : 1.51s CPU 1.53s WALL ( 12 calls) PAW_symme : 0.03s CPU 0.03s WALL ( 24 calls) PWSCF : 49.18s CPU 53.79s WALL This run was terminated on: 18:15:13 22May2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=