Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:15:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 5 3287 3263 499 Max 20 20 6 3312 3292 540 Sum 703 703 199 118711 118037 18719 bravais-lattice index = 14 lattice parameter (alat) = 5.6522 a.u. unit-cell volume = 1223.2116 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.652170 celldm(2)= 1.000000 celldm(3)= 7.822133 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 7.822133 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.127842 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.9110665 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.9110665 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.9110665 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.9110665 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.9110665 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.9110665 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.9110665 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.9110665 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.9110665 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.9110665 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.9110665 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.9110665 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0426141), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0426141), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0426141), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0426141), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0426141), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0426141), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0426141), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0426141), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0426141), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0426141), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0426141), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0426141), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 118711 G-vectors FFT dimensions: ( 36, 36, 256) Smooth grid: 118037 G-vectors FFT dimensions: ( 36, 36, 256) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 808, 158) NL pseudopotentials 2.61 Mb ( 404, 424) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3289) G-vector shells 0.01 Mb ( 1544) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.79 Mb ( 808, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.04 Mb ( 424, 2, 158) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 131.09993, renormalised to 132.00000 Starting wfc are 64 randomized atomic wfcs + 94 random wfc total cpu time spent up to now is 11.7 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 total cpu time spent up to now is 79.7 secs total energy = -1054.18126576 Ry Harris-Foulkes estimate = -1058.60021626 Ry estimated scf accuracy < 5.47550534 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 5.8 total cpu time spent up to now is 127.1 secs total energy = -1037.50233041 Ry Harris-Foulkes estimate = -1071.03680470 Ry estimated scf accuracy < 293.09033861 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 6.5 total cpu time spent up to now is 176.0 secs total energy = -1046.78469753 Ry Harris-Foulkes estimate = -1066.78508874 Ry estimated scf accuracy < 251.17153458 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 5.0 total cpu time spent up to now is 214.5 secs total energy = -1057.63004298 Ry Harris-Foulkes estimate = -1057.75945976 Ry estimated scf accuracy < 0.69119578 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 4.5 total cpu time spent up to now is 241.1 secs total energy = -1057.63440550 Ry Harris-Foulkes estimate = -1057.67062025 Ry estimated scf accuracy < 0.35009429 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.8 total cpu time spent up to now is 264.0 secs total energy = -1057.56598601 Ry Harris-Foulkes estimate = -1057.64387654 Ry estimated scf accuracy < 0.26051333 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.97E-04, avg # of iterations = 6.9 total cpu time spent up to now is 296.6 secs total energy = -1057.58872161 Ry Harris-Foulkes estimate = -1057.59586085 Ry estimated scf accuracy < 0.02108150 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 8.2 total cpu time spent up to now is 345.0 secs total energy = -1057.59516557 Ry Harris-Foulkes estimate = -1057.59618026 Ry estimated scf accuracy < 0.00411297 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 3.0 total cpu time spent up to now is 369.9 secs total energy = -1057.59529880 Ry Harris-Foulkes estimate = -1057.59561184 Ry estimated scf accuracy < 0.00097321 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-07, avg # of iterations = 4.3 total cpu time spent up to now is 399.8 secs total energy = -1057.59544218 Ry Harris-Foulkes estimate = -1057.59550191 Ry estimated scf accuracy < 0.00016686 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.4 total cpu time spent up to now is 426.2 secs total energy = -1057.59547305 Ry Harris-Foulkes estimate = -1057.59547382 Ry estimated scf accuracy < 0.00000236 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 5.5 total cpu time spent up to now is 466.3 secs total energy = -1057.59547507 Ry Harris-Foulkes estimate = -1057.59547523 Ry estimated scf accuracy < 0.00000060 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 3.7 total cpu time spent up to now is 491.4 secs total energy = -1057.59547506 Ry Harris-Foulkes estimate = -1057.59547524 Ry estimated scf accuracy < 0.00000193 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 3.3 total cpu time spent up to now is 516.6 secs total energy = -1057.59547514 Ry Harris-Foulkes estimate = -1057.59547516 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-11, avg # of iterations = 3.8 total cpu time spent up to now is 543.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14561 PWs) bands (ev): -42.9927 -42.9927 -42.9927 -42.9927 -42.9559 -42.9559 -42.9559 -42.9559 -42.2299 -42.2299 -42.2298 -42.2298 -42.2298 -42.2298 -42.2297 -42.2297 -19.7127 -19.7127 -19.7127 -19.7127 -19.5563 -19.5563 -19.5562 -19.5562 -19.0845 -19.0845 -19.0843 -19.0843 -18.9991 -18.9991 -18.9984 -18.9984 -18.8316 -18.8316 -18.8316 -18.8316 -18.8204 -18.8204 -18.8191 -18.8191 -18.8111 -18.8111 -18.8111 -18.8111 -18.7774 -18.7774 -18.7765 -18.7765 -18.2257 -18.2257 -18.2242 -18.2242 -18.2187 -18.2187 -18.2172 -18.2172 -18.0671 -18.0671 -18.0671 -18.0671 -18.0671 -18.0671 -18.0670 -18.0670 -1.9988 -1.9988 -1.9968 -1.9968 -1.2897 -1.2897 -1.2846 -1.2846 -0.2633 -0.2633 -0.2594 -0.2594 6.2939 6.2939 6.4073 6.4073 7.1602 7.1602 7.5153 7.5153 8.3913 8.3913 8.8502 8.8502 9.6079 9.6079 9.6081 9.6081 9.6108 9.6108 9.6111 9.6111 10.2381 10.2381 10.2387 10.2387 10.2442 10.2442 10.2448 10.2448 10.5771 10.5771 11.1429 11.1429 11.8992 11.8992 11.9003 11.9003 11.9115 11.9115 11.9125 11.9125 12.1617 12.1617 12.6922 12.6922 14.2196 14.2196 14.4451 14.4451 14.5204 14.5204 14.5236 14.5236 14.5386 14.5386 14.5407 14.5407 15.1735 15.1735 15.2128 15.2128 15.2144 15.2144 15.2236 15.2236 15.2347 15.2347 15.2580 15.2580 15.6923 15.6923 15.6945 15.6945 15.7012 15.7012 15.7037 15.7037 16.2148 16.2148 16.2885 16.2886 16.4015 16.4021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0426 ( 14598 PWs) bands (ev): -42.9927 -42.9927 -42.9927 -42.9927 -42.9559 -42.9559 -42.9559 -42.9559 -42.2299 -42.2299 -42.2298 -42.2298 -42.2297 -42.2297 -42.2297 -42.2297 -19.7127 -19.7127 -19.7127 -19.7127 -19.5563 -19.5563 -19.5562 -19.5562 -19.0844 -19.0844 -19.0843 -19.0843 -18.9990 -18.9990 -18.9986 -18.9986 -18.8316 -18.8316 -18.8316 -18.8316 -18.8201 -18.8201 -18.8194 -18.8194 -18.8111 -18.8111 -18.8111 -18.8111 -18.7771 -18.7771 -18.7767 -18.7767 -18.2254 -18.2254 -18.2246 -18.2246 -18.2183 -18.2183 -18.2175 -18.2175 -18.0671 -18.0671 -18.0671 -18.0671 -18.0670 -18.0670 -18.0670 -18.0670 -1.9983 -1.9983 -1.9973 -1.9973 -1.2884 -1.2884 -1.2858 -1.2858 -0.2623 -0.2623 -0.2604 -0.2604 6.3180 6.3180 6.3738 6.3738 7.2407 7.2407 7.4131 7.4131 8.5159 8.5159 8.7396 8.7396 9.6079 9.6079 9.6081 9.6081 9.6109 9.6109 9.6110 9.6110 10.2382 10.2382 10.2385 10.2385 10.2444 10.2444 10.2447 10.2447 10.7066 10.7066 10.9802 10.9802 11.8995 11.8995 11.9000 11.9000 11.9117 11.9117 11.9122 11.9122 12.3179 12.3179 12.5744 12.5744 14.2809 14.2809 14.3926 14.3926 14.5212 14.5212 14.5228 14.5228 14.5388 14.5388 14.5400 14.5400 15.1918 15.1918 15.2130 15.2130 15.2155 15.2155 15.2208 15.2209 15.2342 15.2342 15.2448 15.2448 15.6945 15.6945 15.6968 15.6968 15.6989 15.6989 15.7014 15.7014 16.2324 16.2324 16.2692 16.2692 16.4107 16.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 14690 PWs) bands (ev): -42.9838 -42.9838 -42.9838 -42.9838 -42.9490 -42.9490 -42.9490 -42.9490 -42.2226 -42.2226 -42.2225 -42.2225 -42.2225 -42.2225 -42.2224 -42.2224 -19.7098 -19.7098 -19.7098 -19.7098 -19.5724 -19.5724 -19.5724 -19.5724 -19.1093 -19.1093 -19.1092 -19.1092 -19.0079 -19.0079 -19.0074 -19.0074 -18.8726 -18.8726 -18.8723 -18.8723 -18.8582 -18.8582 -18.8581 -18.8581 -18.8155 -18.8155 -18.8150 -18.8150 -18.7866 -18.7866 -18.7861 -18.7861 -18.2449 -18.2449 -18.2444 -18.2444 -18.2276 -18.2276 -18.2271 -18.2271 -18.0992 -18.0992 -18.0992 -18.0992 -18.0977 -18.0977 -18.0977 -18.0977 -1.8152 -1.8152 -1.8134 -1.8134 -1.1906 -1.1906 -1.1865 -1.1865 -0.2840 -0.2840 -0.2812 -0.2812 6.5569 6.5569 6.6356 6.6356 7.4086 7.4086 7.6882 7.6882 8.4379 8.4379 8.8549 8.8549 9.5274 9.5274 9.6234 9.6234 9.6645 9.6645 9.6756 9.6756 9.6759 9.6759 9.8083 9.8083 10.2390 10.2390 10.2397 10.2397 10.9869 10.9869 11.0979 11.0979 11.1774 11.1774 11.2623 11.2623 11.6767 11.6767 11.6775 11.6775 12.3418 12.3418 12.5454 12.5454 14.0381 14.0381 14.1228 14.1228 14.3738 14.3738 14.6944 14.6944 14.7538 14.7538 14.7682 14.7682 14.7704 14.7704 14.8755 14.8755 15.1164 15.1164 15.3193 15.3193 15.3348 15.3348 15.3469 15.3469 15.8016 15.8016 15.8201 15.8201 16.0165 16.0165 16.0708 16.0708 16.1432 16.1432 16.2313 16.2313 16.2931 16.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9767 0.9767 0.9355 0.9355 0.9251 0.9251 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0426 ( 14682 PWs) bands (ev): -42.9838 -42.9838 -42.9838 -42.9838 -42.9490 -42.9490 -42.9490 -42.9490 -42.2226 -42.2226 -42.2225 -42.2225 -42.2224 -42.2224 -42.2224 -42.2224 -19.7098 -19.7098 -19.7098 -19.7098 -19.5724 -19.5724 -19.5724 -19.5724 -19.1093 -19.1093 -19.1092 -19.1092 -19.0078 -19.0078 -19.0075 -19.0075 -18.8725 -18.8725 -18.8724 -18.8724 -18.8582 -18.8582 -18.8581 -18.8581 -18.8154 -18.8154 -18.8151 -18.8151 -18.7865 -18.7865 -18.7862 -18.7862 -18.2448 -18.2448 -18.2445 -18.2445 -18.2274 -18.2274 -18.2272 -18.2272 -18.0992 -18.0992 -18.0992 -18.0992 -18.0977 -18.0977 -18.0977 -18.0977 -1.8148 -1.8148 -1.8139 -1.8139 -1.1896 -1.1896 -1.1876 -1.1876 -0.2833 -0.2833 -0.2819 -0.2819 6.5743 6.5743 6.6133 6.6133 7.4703 7.4703 7.6063 7.6063 8.5447 8.5447 8.7461 8.7461 9.5806 9.5806 9.6178 9.6178 9.6756 9.6756 9.6757 9.6757 9.6866 9.6866 9.7653 9.7653 10.2392 10.2392 10.2395 10.2395 11.0180 11.0180 11.0741 11.0741 11.1923 11.1923 11.2328 11.2328 11.6769 11.6769 11.6773 11.6773 12.3962 12.3962 12.4974 12.4974 14.0538 14.0538 14.0937 14.0937 14.4415 14.4415 14.5810 14.5810 14.7653 14.7653 14.7676 14.7676 14.8208 14.8208 14.8609 14.8609 15.1747 15.1747 15.2767 15.2767 15.3345 15.3345 15.3422 15.3422 15.8063 15.8063 15.8155 15.8155 16.0277 16.0277 16.0531 16.0531 16.1713 16.1713 16.2131 16.2131 16.3112 16.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9475 0.9475 0.9381 0.9381 0.2339 0.2339 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 14724 PWs) bands (ev): -42.9609 -42.9609 -42.9609 -42.9609 -42.9316 -42.9316 -42.9316 -42.9316 -42.2040 -42.2040 -42.2040 -42.2040 -42.2040 -42.2040 -42.2039 -42.2039 -19.7155 -19.7155 -19.7155 -19.7155 -19.6263 -19.6263 -19.6263 -19.6263 -19.1684 -19.1684 -19.1683 -19.1683 -19.0500 -19.0500 -19.0498 -19.0498 -18.9501 -18.9501 -18.9500 -18.9500 -18.9085 -18.9085 -18.9083 -18.9083 -18.8587 -18.8587 -18.8584 -18.8584 -18.8183 -18.8183 -18.8182 -18.8182 -18.2974 -18.2974 -18.2973 -18.2973 -18.2702 -18.2702 -18.2700 -18.2700 -18.1598 -18.1598 -18.1598 -18.1598 -18.1544 -18.1544 -18.1543 -18.1543 -1.3415 -1.3415 -1.3405 -1.3405 -0.9514 -0.9514 -0.9493 -0.9493 -0.3331 -0.3331 -0.3321 -0.3321 7.2787 7.2787 7.3098 7.3098 7.9747 7.9747 8.0727 8.0727 8.5570 8.5570 8.8299 8.8299 8.8831 8.8831 9.2798 9.2798 9.3452 9.3452 9.4407 9.4407 9.7804 9.7804 9.7808 9.7808 10.0825 10.0825 10.1661 10.1661 10.1969 10.1969 10.1979 10.1979 10.8744 10.8744 10.9759 10.9759 11.2964 11.2964 11.2973 11.2973 12.4550 12.4550 12.6374 12.6374 13.3026 13.3026 13.4301 13.4301 14.1906 14.1906 14.3396 14.3396 14.5075 14.5075 14.6764 14.6764 15.2208 15.2208 15.3071 15.3071 15.3509 15.3509 15.3563 15.3563 15.7369 15.7369 15.7731 15.7731 15.9529 15.9529 16.0276 16.0276 16.0599 16.0599 16.1359 16.1359 16.1613 16.1613 16.2844 16.2844 16.5460 16.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0426 ( 14741 PWs) bands (ev): -42.9609 -42.9609 -42.9609 -42.9609 -42.9316 -42.9316 -42.9316 -42.9316 -42.2040 -42.2040 -42.2040 -42.2040 -42.2039 -42.2039 -42.2039 -42.2039 -19.7155 -19.7155 -19.7155 -19.7155 -19.6263 -19.6263 -19.6263 -19.6263 -19.1684 -19.1684 -19.1683 -19.1683 -19.0499 -19.0499 -19.0499 -19.0499 -18.9501 -18.9501 -18.9501 -18.9501 -18.9084 -18.9084 -18.9083 -18.9083 -18.8586 -18.8586 -18.8585 -18.8585 -18.8183 -18.8183 -18.8182 -18.8182 -18.2973 -18.2973 -18.2973 -18.2973 -18.2701 -18.2701 -18.2701 -18.2701 -18.1598 -18.1598 -18.1598 -18.1598 -18.1544 -18.1544 -18.1544 -18.1544 -1.3413 -1.3413 -1.3407 -1.3407 -0.9509 -0.9509 -0.9498 -0.9498 -0.3328 -0.3328 -0.3323 -0.3323 7.2860 7.2860 7.3015 7.3015 7.9978 7.9978 8.0464 8.0464 8.5986 8.5986 8.7052 8.7052 9.0288 9.0288 9.1876 9.1876 9.3882 9.3882 9.4257 9.4257 9.7805 9.7805 9.7807 9.7807 10.1069 10.1069 10.1483 10.1483 10.1971 10.1971 10.1976 10.1976 10.8983 10.8983 10.9489 10.9489 11.2966 11.2966 11.2970 11.2970 12.4981 12.4981 12.5885 12.5885 13.3387 13.3387 13.4018 13.4018 14.2172 14.2172 14.2854 14.2854 14.5666 14.5666 14.6447 14.6447 15.2408 15.2408 15.2837 15.2837 15.3522 15.3522 15.3548 15.3548 15.7454 15.7454 15.7634 15.7634 15.9908 15.9908 16.0362 16.0362 16.0518 16.0518 16.0733 16.0733 16.2064 16.2064 16.2589 16.2589 16.5634 16.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14822 PWs) bands (ev): -42.9338 -42.9338 -42.9338 -42.9338 -42.9127 -42.9127 -42.9127 -42.9127 -42.1829 -42.1829 -42.1829 -42.1829 -42.1828 -42.1828 -42.1828 -42.1828 -19.7508 -19.7508 -19.7508 -19.7508 -19.7110 -19.7110 -19.7109 -19.7109 -19.2178 -19.2178 -19.2178 -19.2178 -19.1292 -19.1292 -19.1291 -19.1291 -18.9989 -18.9989 -18.9989 -18.9989 -18.9396 -18.9396 -18.9395 -18.9395 -18.9212 -18.9212 -18.9210 -18.9210 -18.8616 -18.8616 -18.8614 -18.8614 -18.3605 -18.3605 -18.3604 -18.3604 -18.3401 -18.3401 -18.3400 -18.3400 -18.1947 -18.1947 -18.1946 -18.1946 -18.1917 -18.1917 -18.1915 -18.1915 -0.8625 -0.8625 -0.8621 -0.8621 -0.7064 -0.7064 -0.7058 -0.7058 -0.2827 -0.2827 -0.2825 -0.2825 7.7363 7.7363 7.8606 7.8606 8.0854 8.0854 8.3602 8.3602 8.5235 8.5235 8.7267 8.7267 8.7408 8.7408 9.0962 9.0962 9.2109 9.2109 9.3863 9.3863 9.7217 9.7217 9.7224 9.7224 9.7600 9.7600 9.8027 9.8027 10.1189 10.1189 10.1205 10.1205 10.5352 10.5352 10.6766 10.6766 11.1512 11.1512 11.1524 11.1524 12.4983 12.4983 12.6242 12.6242 13.0315 13.0315 13.1160 13.1160 13.7781 13.7781 13.8990 13.8990 13.9067 13.9067 14.0371 14.0371 15.4525 15.4525 15.7243 15.7243 15.7599 15.7599 15.9762 15.9762 15.9989 15.9989 16.1173 16.1173 16.2974 16.2974 16.3658 16.3658 16.4205 16.4205 16.5130 16.5130 16.5401 16.5401 16.5503 16.5503 16.6339 16.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0426 ( 14780 PWs) bands (ev): -42.9338 -42.9338 -42.9338 -42.9338 -42.9127 -42.9127 -42.9127 -42.9127 -42.1829 -42.1829 -42.1829 -42.1829 -42.1828 -42.1828 -42.1828 -42.1828 -19.7508 -19.7508 -19.7508 -19.7508 -19.7110 -19.7110 -19.7110 -19.7110 -19.2178 -19.2178 -19.2178 -19.2178 -19.1292 -19.1292 -19.1292 -19.1292 -18.9989 -18.9989 -18.9989 -18.9989 -18.9396 -18.9396 -18.9395 -18.9395 -18.9212 -18.9212 -18.9211 -18.9211 -18.8615 -18.8615 -18.8615 -18.8615 -18.3605 -18.3605 -18.3604 -18.3604 -18.3401 -18.3401 -18.3401 -18.3401 -18.1947 -18.1947 -18.1946 -18.1946 -18.1917 -18.1917 -18.1916 -18.1916 -0.8624 -0.8624 -0.8622 -0.8622 -0.7063 -0.7063 -0.7059 -0.7059 -0.2827 -0.2827 -0.2825 -0.2825 7.7579 7.7579 7.8153 7.8153 8.1597 8.1597 8.2886 8.2886 8.5577 8.5577 8.6257 8.6257 8.8784 8.8784 9.0169 9.0169 9.2725 9.2725 9.3515 9.3515 9.7219 9.7219 9.7223 9.7223 9.7699 9.7699 9.7909 9.7909 10.1193 10.1193 10.1201 10.1201 10.5725 10.5725 10.6429 10.6429 11.1515 11.1515 11.1521 11.1521 12.5274 12.5274 12.5897 12.5897 13.0560 13.0560 13.0976 13.0976 13.7952 13.7952 13.8408 13.8408 13.9672 13.9672 14.0176 14.0176 15.4913 15.4913 15.5960 15.5960 15.8991 15.8991 15.9818 15.9818 15.9931 15.9931 16.0401 16.0401 16.3656 16.3656 16.3754 16.3754 16.4007 16.4007 16.4760 16.4760 16.5285 16.5285 16.5447 16.5447 16.6583 16.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 14796 PWs) bands (ev): -42.9148 -42.9148 -42.9148 -42.9148 -42.9015 -42.9015 -42.9015 -42.9015 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -19.7931 -19.7931 -19.7931 -19.7931 -19.7768 -19.7768 -19.7768 -19.7768 -19.2290 -19.2290 -19.2290 -19.2290 -19.1941 -19.1941 -19.1940 -19.1940 -19.0276 -19.0276 -19.0276 -19.0276 -18.9787 -18.9787 -18.9787 -18.9787 -18.9309 -18.9309 -18.9308 -18.9308 -18.8951 -18.8951 -18.8950 -18.8950 -18.3961 -18.3961 -18.3959 -18.3959 -18.3891 -18.3891 -18.3890 -18.3890 -18.2085 -18.2085 -18.2080 -18.2080 -18.2072 -18.2072 -18.2066 -18.2066 -0.7664 -0.7664 -0.7662 -0.7662 -0.5380 -0.5380 -0.5376 -0.5376 -0.0113 -0.0113 -0.0111 -0.0111 7.2136 7.2136 7.2314 7.2314 8.0164 8.0164 8.0648 8.0648 8.8237 8.8237 8.8484 8.8484 9.3963 9.3963 9.3984 9.3984 9.4899 9.4899 9.5146 9.5146 9.5849 9.5849 9.5859 9.5859 10.0645 10.0645 10.0665 10.0665 10.1495 10.1495 10.4607 10.4607 10.4674 10.4674 10.7498 10.7498 11.1772 11.1772 11.1789 11.1789 12.1418 12.1418 12.2032 12.2032 12.4186 12.4186 12.4848 12.4848 13.4719 13.4719 13.4740 13.4740 13.6522 13.6522 13.6721 13.6721 15.6072 15.6072 15.6445 15.6445 16.0492 16.0492 16.1400 16.1400 16.4220 16.4220 16.4391 16.4391 16.5091 16.5091 16.5258 16.5258 16.5916 16.5916 16.6428 16.6428 16.9212 16.9212 16.9267 16.9267 17.0243 17.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0426 ( 14815 PWs) bands (ev): -42.9148 -42.9148 -42.9148 -42.9148 -42.9015 -42.9015 -42.9015 -42.9015 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -42.1690 -19.7931 -19.7931 -19.7931 -19.7931 -19.7768 -19.7768 -19.7768 -19.7768 -19.2290 -19.2290 -19.2290 -19.2290 -19.1941 -19.1941 -19.1940 -19.1940 -19.0276 -19.0276 -19.0276 -19.0276 -18.9787 -18.9787 -18.9787 -18.9787 -18.9309 -18.9309 -18.9308 -18.9308 -18.8951 -18.8951 -18.8950 -18.8950 -18.3960 -18.3960 -18.3960 -18.3960 -18.3891 -18.3891 -18.3890 -18.3890 -18.2084 -18.2084 -18.2082 -18.2082 -18.2070 -18.2070 -18.2067 -18.2067 -0.7664 -0.7664 -0.7662 -0.7662 -0.5379 -0.5379 -0.5377 -0.5377 -0.0113 -0.0113 -0.0112 -0.0112 7.2179 7.2179 7.2268 7.2268 8.0284 8.0284 8.0525 8.0525 8.8301 8.8301 8.8424 8.8424 9.3967 9.3967 9.3978 9.3978 9.4955 9.4955 9.5078 9.5078 9.5851 9.5851 9.5856 9.5856 10.0650 10.0650 10.0660 10.0660 10.1948 10.1948 10.3125 10.3125 10.6090 10.6090 10.7124 10.7124 11.1776 11.1776 11.1785 11.1785 12.1544 12.1544 12.1844 12.1844 12.4386 12.4386 12.4709 12.4709 13.4724 13.4724 13.4734 13.4734 13.6572 13.6572 13.6672 13.6672 15.6165 15.6165 15.6351 15.6351 16.0675 16.0675 16.1116 16.1116 16.4516 16.4516 16.4564 16.4564 16.4883 16.4883 16.5048 16.5048 16.6045 16.6045 16.6286 16.6286 16.9224 16.9224 16.9245 16.9246 17.0768 17.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 14724 PWs) bands (ev): -42.9679 -42.9679 -42.9679 -42.9679 -42.9368 -42.9368 -42.9368 -42.9368 -42.2097 -42.2097 -42.2096 -42.2096 -42.2096 -42.2096 -42.2095 -42.2095 -19.7112 -19.7112 -19.7112 -19.7112 -19.6072 -19.6072 -19.6072 -19.6072 -19.1497 -19.1497 -19.1497 -19.1497 -19.0320 -19.0320 -19.0318 -19.0318 -18.9309 -18.9309 -18.9308 -18.9308 -18.9030 -18.9030 -18.9029 -18.9029 -18.8420 -18.8420 -18.8417 -18.8417 -18.8075 -18.8075 -18.8072 -18.8072 -18.2789 -18.2789 -18.2787 -18.2787 -18.2526 -18.2526 -18.2524 -18.2524 -18.1481 -18.1481 -18.1481 -18.1481 -18.1419 -18.1419 -18.1419 -18.1419 -1.4840 -1.4840 -1.4828 -1.4828 -1.0209 -1.0209 -1.0184 -1.0184 -0.3224 -0.3224 -0.3210 -0.3210 7.0598 7.0598 7.0874 7.0874 7.8380 7.8380 7.9700 7.9700 8.5197 8.5197 8.8500 8.8500 9.0252 9.0252 9.3652 9.3652 9.5552 9.5552 9.5737 9.5737 9.8184 9.8184 9.8188 9.8188 10.0067 10.0067 10.1324 10.1324 10.4778 10.4778 10.5244 10.5244 10.9594 10.9594 10.9631 10.9631 11.1725 11.1725 11.2612 11.2612 12.4667 12.4667 12.5100 12.5100 13.8539 13.8539 14.1095 14.1095 14.1359 14.1359 14.2079 14.2079 14.4464 14.4464 14.8488 14.8488 14.8771 14.8771 14.9113 14.9113 15.2913 15.2913 15.4567 15.4567 15.5975 15.5975 15.6051 15.6051 15.6822 15.6822 15.6940 15.6940 16.0765 16.0765 16.3250 16.3250 16.4815 16.4815 16.5092 16.5092 16.5657 16.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0376 0.0376 0.0048 0.0048 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0426 ( 14728 PWs) bands (ev): -42.9679 -42.9679 -42.9679 -42.9679 -42.9368 -42.9368 -42.9368 -42.9368 -42.2096 -42.2096 -42.2096 -42.2096 -42.2096 -42.2096 -42.2095 -42.2095 -19.7112 -19.7112 -19.7112 -19.7112 -19.6072 -19.6072 -19.6072 -19.6072 -19.1497 -19.1497 -19.1497 -19.1497 -19.0319 -19.0319 -19.0318 -19.0318 -18.9309 -18.9309 -18.9308 -18.9308 -18.9030 -18.9030 -18.9029 -18.9029 -18.8420 -18.8420 -18.8417 -18.8417 -18.8075 -18.8075 -18.8073 -18.8073 -18.2788 -18.2788 -18.2787 -18.2787 -18.2526 -18.2526 -18.2525 -18.2525 -18.1481 -18.1481 -18.1481 -18.1481 -18.1419 -18.1419 -18.1419 -18.1419 -1.4837 -1.4837 -1.4831 -1.4831 -1.0203 -1.0203 -1.0190 -1.0190 -0.3220 -0.3220 -0.3213 -0.3213 7.0663 7.0663 7.0801 7.0801 7.8668 7.8668 7.9316 7.9316 8.5851 8.5851 8.7315 8.7315 9.1446 9.1446 9.2949 9.2949 9.5638 9.5638 9.5716 9.5716 9.8185 9.8185 9.8187 9.8187 10.0430 10.0430 10.1053 10.1053 10.4868 10.4868 10.5096 10.5096 10.9609 10.9609 10.9626 10.9626 11.1963 11.1963 11.2406 11.2406 12.4767 12.4767 12.4983 12.4983 13.9144 13.9144 14.0634 14.0634 14.1268 14.1268 14.1315 14.1315 14.5875 14.5875 14.7721 14.7721 14.8764 14.8764 14.8991 14.8991 15.3477 15.3477 15.4289 15.4289 15.6048 15.6048 15.6093 15.6093 15.6644 15.6644 15.6753 15.6753 16.1418 16.1418 16.2623 16.2623 16.4897 16.4897 16.5035 16.5035 16.5801 16.5801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9159 0.9159 0.0051 0.0051 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 14788 PWs) bands (ev): -42.9428 -42.9428 -42.9428 -42.9428 -42.9187 -42.9187 -42.9187 -42.9187 -42.1898 -42.1898 -42.1898 -42.1898 -42.1897 -42.1897 -42.1897 -42.1897 -19.7323 -19.7323 -19.7323 -19.7323 -19.6758 -19.6758 -19.6757 -19.6757 -19.1984 -19.1984 -19.1984 -19.1984 -19.0916 -19.0916 -19.0915 -19.0915 -18.9953 -18.9953 -18.9952 -18.9952 -18.9502 -18.9502 -18.9501 -18.9501 -18.8940 -18.8940 -18.8936 -18.8936 -18.8442 -18.8442 -18.8440 -18.8440 -18.3340 -18.3340 -18.3338 -18.3338 -18.3068 -18.3068 -18.3065 -18.3065 -18.1995 -18.1995 -18.1991 -18.1991 -18.1912 -18.1912 -18.1909 -18.1909 -0.9740 -0.9740 -0.9734 -0.9734 -0.7775 -0.7775 -0.7765 -0.7765 -0.3577 -0.3577 -0.3573 -0.3573 7.8554 7.8554 7.9174 7.9174 8.1830 8.1830 8.3240 8.3240 8.6127 8.6127 8.6390 8.6390 8.7788 8.7788 8.9187 8.9187 9.1856 9.1856 9.2929 9.2929 9.7969 9.7969 9.8199 9.8199 9.9438 9.9438 9.9627 9.9627 10.0122 10.0122 10.1267 10.1267 10.5419 10.5419 10.5497 10.5497 10.7496 10.7496 10.7964 10.7964 12.6649 12.6649 12.8193 12.8193 13.3534 13.3534 13.5766 13.5766 13.9158 13.9158 14.2330 14.2330 14.2853 14.2853 14.4962 14.4962 14.9133 14.9133 15.2938 15.2938 15.3576 15.3576 15.5941 15.5941 15.6592 15.6592 15.9959 15.9959 16.1787 16.1787 16.2127 16.2127 16.3440 16.3440 16.3753 16.3753 16.4288 16.4288 16.4994 16.4994 16.7443 16.7443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0426 ( 14787 PWs) bands (ev): -42.9428 -42.9428 -42.9428 -42.9428 -42.9187 -42.9187 -42.9187 -42.9187 -42.1898 -42.1898 -42.1898 -42.1898 -42.1897 -42.1897 -42.1897 -42.1897 -19.7323 -19.7323 -19.7323 -19.7323 -19.6758 -19.6758 -19.6757 -19.6757 -19.1984 -19.1984 -19.1984 -19.1984 -19.0915 -19.0915 -19.0915 -19.0915 -18.9953 -18.9953 -18.9952 -18.9952 -18.9502 -18.9502 -18.9501 -18.9501 -18.8939 -18.8939 -18.8936 -18.8936 -18.8442 -18.8442 -18.8440 -18.8440 -18.3340 -18.3340 -18.3338 -18.3338 -18.3068 -18.3068 -18.3065 -18.3065 -18.1995 -18.1995 -18.1991 -18.1991 -18.1912 -18.1912 -18.1909 -18.1909 -0.9739 -0.9739 -0.9736 -0.9736 -0.7772 -0.7772 -0.7768 -0.7768 -0.3576 -0.3576 -0.3574 -0.3574 7.8679 7.8679 7.8981 7.8981 8.2194 8.2194 8.2887 8.2887 8.6166 8.6166 8.6283 8.6283 8.8188 8.8188 8.8864 8.8864 9.2137 9.2137 9.2667 9.2667 9.8005 9.8005 9.8113 9.8113 9.9496 9.9496 9.9576 9.9576 10.0444 10.0444 10.1009 10.1009 10.5435 10.5435 10.5473 10.5473 10.7619 10.7619 10.7852 10.7852 12.6986 12.6986 12.7745 12.7745 13.4067 13.4067 13.5132 13.5132 13.9910 13.9910 14.1298 14.1298 14.3611 14.3611 14.4476 14.4476 14.9971 14.9971 15.1626 15.1626 15.4440 15.4440 15.5384 15.5384 15.7466 15.7466 15.8973 15.8973 16.2399 16.2399 16.2732 16.2732 16.3118 16.3118 16.3668 16.3668 16.4173 16.4173 16.4620 16.4620 16.7733 16.7734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 14795 PWs) bands (ev): -42.9195 -42.9195 -42.9195 -42.9195 -42.9039 -42.9039 -42.9039 -42.9039 -42.1723 -42.1723 -42.1723 -42.1723 -42.1722 -42.1722 -42.1722 -42.1722 -19.7714 -19.7714 -19.7714 -19.7714 -19.7501 -19.7501 -19.7501 -19.7501 -19.2241 -19.2241 -19.2241 -19.2241 -19.1627 -19.1627 -19.1627 -19.1627 -19.0382 -19.0382 -19.0382 -19.0382 -18.9798 -18.9798 -18.9797 -18.9797 -18.9386 -18.9386 -18.9384 -18.9384 -18.8794 -18.8794 -18.8792 -18.8792 -18.3846 -18.3846 -18.3842 -18.3842 -18.3626 -18.3626 -18.3621 -18.3621 -18.2263 -18.2263 -18.2256 -18.2256 -18.2194 -18.2194 -18.2189 -18.2189 -0.6981 -0.6981 -0.6978 -0.6978 -0.5749 -0.5749 -0.5746 -0.5746 -0.1771 -0.1771 -0.1770 -0.1770 7.6259 7.6259 7.6568 7.6568 8.1333 8.1333 8.2073 8.2073 8.7332 8.7332 8.8133 8.8133 9.3008 9.3008 9.3744 9.3744 9.4786 9.4786 9.5252 9.5252 9.5523 9.5523 9.7562 9.7562 9.7585 9.7585 9.8363 9.8363 9.8654 9.8654 10.1107 10.1107 10.4000 10.4000 10.4561 10.4561 10.5165 10.5165 10.6250 10.6250 12.8143 12.8143 12.8991 12.8991 13.2710 13.2710 13.2721 13.2721 13.3872 13.3872 13.4677 13.4677 13.8937 13.8937 13.9422 13.9422 15.4835 15.4835 15.4972 15.4972 15.6072 15.6072 15.8867 15.8867 16.0048 16.0048 16.0986 16.0986 16.1072 16.1072 16.4250 16.4250 16.5525 16.5525 16.7329 16.7329 16.8635 16.8635 16.8985 16.8985 16.9539 16.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0426 ( 14810 PWs) bands (ev): -42.9195 -42.9195 -42.9195 -42.9195 -42.9039 -42.9039 -42.9039 -42.9039 -42.1723 -42.1723 -42.1723 -42.1723 -42.1722 -42.1722 -42.1722 -42.1722 -19.7714 -19.7714 -19.7714 -19.7714 -19.7501 -19.7501 -19.7501 -19.7501 -19.2241 -19.2241 -19.2241 -19.2241 -19.1627 -19.1627 -19.1627 -19.1627 -19.0382 -19.0382 -19.0382 -19.0382 -18.9798 -18.9798 -18.9797 -18.9797 -18.9386 -18.9386 -18.9384 -18.9384 -18.8793 -18.8793 -18.8792 -18.8792 -18.3846 -18.3846 -18.3842 -18.3842 -18.3626 -18.3626 -18.3621 -18.3621 -18.2263 -18.2263 -18.2256 -18.2256 -18.2194 -18.2194 -18.2189 -18.2189 -0.6980 -0.6980 -0.6979 -0.6979 -0.5748 -0.5748 -0.5747 -0.5747 -0.1771 -0.1771 -0.1771 -0.1771 7.6330 7.6330 7.6484 7.6484 8.1515 8.1515 8.1884 8.1884 8.7527 8.7527 8.7925 8.7925 9.3191 9.3191 9.3551 9.3551 9.4846 9.4846 9.5008 9.5008 9.6108 9.6108 9.7034 9.7034 9.7701 9.7701 9.7846 9.7846 9.9576 9.9576 10.0584 10.0584 10.4272 10.4272 10.4505 10.4505 10.5400 10.5400 10.5965 10.5965 12.8340 12.8340 12.8762 12.8762 13.2717 13.2717 13.2736 13.2736 13.4070 13.4070 13.4473 13.4473 13.9065 13.9065 13.9307 13.9307 15.4744 15.4744 15.4875 15.4875 15.6763 15.6763 15.8234 15.8234 15.9669 15.9669 16.0515 16.0515 16.2433 16.2433 16.3831 16.3831 16.5880 16.5880 16.6777 16.6778 16.8857 16.8857 16.8999 16.8999 16.9715 16.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 14804 PWs) bands (ev): -42.9094 -42.9094 -42.9094 -42.9094 -42.8989 -42.8989 -42.8989 -42.8989 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -19.7933 -19.7933 -19.7933 -19.7933 -19.7811 -19.7811 -19.7811 -19.7811 -19.2240 -19.2240 -19.2240 -19.2240 -19.2000 -19.2000 -19.1999 -19.1999 -19.0547 -19.0547 -19.0547 -19.0547 -18.9951 -18.9951 -18.9951 -18.9951 -18.9475 -18.9475 -18.9473 -18.9473 -18.8948 -18.8948 -18.8947 -18.8947 -18.4046 -18.4046 -18.4042 -18.4042 -18.3844 -18.3844 -18.3839 -18.3839 -18.2342 -18.2342 -18.2335 -18.2335 -18.2277 -18.2277 -18.2272 -18.2272 -0.6910 -0.6910 -0.6908 -0.6908 -0.4920 -0.4920 -0.4917 -0.4917 0.0068 0.0068 0.0070 0.0070 7.2957 7.2957 7.3067 7.3067 8.0949 8.0949 8.1249 8.1249 8.8602 8.8602 8.8741 8.8741 9.4441 9.4441 9.4475 9.4475 9.5075 9.5075 9.5150 9.5150 9.5389 9.5389 9.5542 9.5542 9.8055 9.8055 9.8257 9.8257 10.3378 10.3378 10.3956 10.3956 10.4649 10.4649 10.4780 10.4780 11.2305 11.2305 11.2371 11.2371 11.8161 11.8161 11.9434 11.9434 12.7851 12.7851 12.8907 12.8907 13.5036 13.5036 13.6099 13.6099 13.7302 13.7302 13.8717 13.8717 15.4500 15.4500 15.6035 15.6035 15.8600 15.8600 16.0430 16.0430 16.0687 16.0687 16.4281 16.4281 16.4725 16.4725 16.5851 16.5851 16.7500 16.7500 16.8442 16.8442 16.9422 16.9422 16.9648 16.9648 17.0154 17.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0426 ( 14807 PWs) bands (ev): -42.9094 -42.9094 -42.9094 -42.9094 -42.8989 -42.8989 -42.8989 -42.8989 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -42.1653 -19.7933 -19.7933 -19.7933 -19.7933 -19.7811 -19.7811 -19.7811 -19.7811 -19.2240 -19.2240 -19.2240 -19.2240 -19.2000 -19.2000 -19.1999 -19.1999 -19.0547 -19.0547 -19.0547 -19.0547 -18.9952 -18.9952 -18.9951 -18.9951 -18.9475 -18.9475 -18.9473 -18.9473 -18.8948 -18.8948 -18.8947 -18.8947 -18.4046 -18.4046 -18.4042 -18.4042 -18.3844 -18.3844 -18.3839 -18.3839 -18.2342 -18.2342 -18.2335 -18.2335 -18.2277 -18.2277 -18.2272 -18.2272 -0.6909 -0.6909 -0.6908 -0.6908 -0.4919 -0.4919 -0.4918 -0.4918 0.0069 0.0069 0.0069 0.0069 7.2984 7.2984 7.3039 7.3039 8.1023 8.1023 8.1173 8.1173 8.8637 8.8637 8.8707 8.8707 9.4449 9.4449 9.4465 9.4465 9.5096 9.5096 9.5133 9.5133 9.5424 9.5424 9.5501 9.5501 9.8108 9.8108 9.8209 9.8209 10.3519 10.3519 10.3808 10.3808 10.4681 10.4681 10.4747 10.4747 11.2312 11.2312 11.2365 11.2365 11.8465 11.8465 11.9100 11.9100 12.8131 12.8131 12.8656 12.8656 13.5236 13.5236 13.5726 13.5726 13.7762 13.7762 13.8427 13.8427 15.4885 15.4885 15.5659 15.5659 15.8750 15.8750 15.9327 15.9327 16.2165 16.2165 16.3570 16.3570 16.5085 16.5085 16.5573 16.5573 16.7742 16.7742 16.8183 16.8183 16.9628 16.9628 16.9805 16.9805 17.0038 17.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 14820 PWs) bands (ev): -42.9213 -42.9213 -42.9213 -42.9213 -42.9049 -42.9049 -42.9049 -42.9049 -42.1736 -42.1736 -42.1736 -42.1736 -42.1735 -42.1735 -42.1735 -42.1735 -19.7580 -19.7580 -19.7580 -19.7580 -19.7326 -19.7326 -19.7326 -19.7326 -19.2159 -19.2159 -19.2159 -19.2159 -19.1371 -19.1371 -19.1370 -19.1370 -19.0584 -19.0584 -19.0583 -19.0583 -18.9996 -18.9996 -18.9996 -18.9996 -18.9339 -18.9339 -18.9336 -18.9336 -18.8705 -18.8705 -18.8704 -18.8704 -18.3721 -18.3721 -18.3719 -18.3719 -18.3401 -18.3401 -18.3397 -18.3397 -18.2478 -18.2478 -18.2470 -18.2470 -18.2389 -18.2389 -18.2383 -18.2383 -0.5944 -0.5944 -0.5942 -0.5942 -0.5842 -0.5842 -0.5839 -0.5839 -0.3260 -0.3260 -0.3260 -0.3260 8.1456 8.1456 8.1650 8.1650 8.1824 8.1824 8.2443 8.2443 8.6218 8.6218 8.8053 8.8053 9.0334 9.0334 9.3324 9.3324 9.4056 9.4056 9.4647 9.4647 9.5534 9.5534 9.5823 9.5823 9.7993 9.7993 9.8591 9.8591 9.8610 9.8610 10.0102 10.0102 10.0919 10.0919 10.2331 10.2331 10.2370 10.2370 10.2383 10.2383 13.0440 13.0440 13.0944 13.0944 13.4386 13.4386 13.6121 13.6121 14.0627 14.0627 14.1307 14.1307 14.1426 14.1426 14.3123 14.3123 14.9995 14.9995 15.0854 15.0854 15.1560 15.1560 15.4667 15.4667 15.8022 15.8022 15.8960 15.8960 16.0624 16.0624 16.1074 16.1074 16.6061 16.6061 16.6375 16.6375 16.6747 16.6747 16.8398 16.8398 16.8639 16.8639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0426 ( 14824 PWs) bands (ev): -42.9213 -42.9213 -42.9213 -42.9213 -42.9049 -42.9049 -42.9049 -42.9049 -42.1736 -42.1736 -42.1736 -42.1736 -42.1735 -42.1735 -42.1735 -42.1735 -19.7580 -19.7580 -19.7580 -19.7580 -19.7326 -19.7326 -19.7326 -19.7326 -19.2159 -19.2159 -19.2159 -19.2159 -19.1371 -19.1371 -19.1370 -19.1370 -19.0584 -19.0584 -19.0583 -19.0583 -18.9996 -18.9996 -18.9996 -18.9996 -18.9339 -18.9339 -18.9336 -18.9336 -18.8705 -18.8705 -18.8704 -18.8704 -18.3721 -18.3721 -18.3719 -18.3719 -18.3401 -18.3401 -18.3397 -18.3397 -18.2478 -18.2478 -18.2470 -18.2470 -18.2389 -18.2389 -18.2383 -18.2383 -0.5944 -0.5944 -0.5942 -0.5942 -0.5841 -0.5841 -0.5840 -0.5840 -0.3260 -0.3260 -0.3260 -0.3260 8.1480 8.1480 8.1556 8.1556 8.2010 8.2010 8.2296 8.2296 8.6581 8.6581 8.7435 8.7435 9.1106 9.1106 9.2425 9.2425 9.4424 9.4424 9.4611 9.4611 9.5640 9.5640 9.5778 9.5778 9.8375 9.8375 9.8591 9.8591 9.8619 9.8619 9.9334 9.9334 10.1531 10.1531 10.2120 10.2120 10.2373 10.2373 10.2380 10.2380 13.0536 13.0536 13.0783 13.0783 13.4826 13.4826 13.5686 13.5686 14.0519 14.0519 14.0954 14.0954 14.2164 14.2164 14.2985 14.2985 14.9714 14.9714 15.0246 15.0246 15.2815 15.2815 15.4547 15.4547 15.7266 15.7266 15.8816 15.8816 16.0724 16.0724 16.1938 16.1938 16.5467 16.5467 16.5735 16.5735 16.7678 16.7678 16.8214 16.8215 16.9093 16.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 14798 PWs) bands (ev): -42.9057 -42.9057 -42.9057 -42.9057 -42.8974 -42.8974 -42.8974 -42.8974 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -19.7769 -19.7769 -19.7769 -19.7769 -19.7681 -19.7681 -19.7681 -19.7681 -19.2279 -19.2279 -19.2278 -19.2278 -19.1740 -19.1740 -19.1740 -19.1740 -19.0935 -19.0935 -19.0935 -19.0935 -19.0260 -19.0260 -19.0260 -19.0260 -18.9632 -18.9632 -18.9630 -18.9630 -18.8860 -18.8860 -18.8858 -18.8858 -18.4028 -18.4028 -18.4026 -18.4026 -18.3611 -18.3611 -18.3609 -18.3609 -18.2744 -18.2744 -18.2737 -18.2737 -18.2693 -18.2693 -18.2688 -18.2688 -0.5183 -0.5183 -0.5182 -0.5182 -0.4602 -0.4602 -0.4600 -0.4600 -0.1175 -0.1175 -0.1175 -0.1175 7.8228 7.8228 7.8295 7.8295 8.2938 8.2938 8.3133 8.3133 8.8179 8.8179 8.8472 8.8472 9.2532 9.2532 9.2893 9.2893 9.3727 9.3727 9.3839 9.3839 9.5080 9.5080 9.5279 9.5279 9.6896 9.6896 9.6972 9.6972 9.8059 9.8059 9.8117 9.8117 10.1105 10.1105 10.1422 10.1422 11.0969 11.0969 11.1184 11.1184 12.7659 12.7659 12.7888 12.7888 13.3299 13.3299 13.4178 13.4178 13.6369 13.6369 13.7990 13.7990 14.0101 14.0101 14.2656 14.2656 15.0507 15.0507 15.2683 15.2683 15.6765 15.6765 15.8174 15.8174 15.9293 15.9293 15.9590 15.9590 16.2545 16.2545 16.2757 16.2757 16.5592 16.5592 16.5659 16.5659 16.6828 16.6828 16.7671 16.7671 16.8284 16.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0426 ( 14809 PWs) bands (ev): -42.9057 -42.9057 -42.9057 -42.9057 -42.8974 -42.8974 -42.8974 -42.8974 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -42.1629 -19.7769 -19.7769 -19.7769 -19.7769 -19.7681 -19.7681 -19.7681 -19.7681 -19.2279 -19.2279 -19.2278 -19.2278 -19.1740 -19.1740 -19.1740 -19.1740 -19.0935 -19.0935 -19.0935 -19.0935 -19.0260 -19.0260 -19.0260 -19.0260 -18.9632 -18.9632 -18.9630 -18.9630 -18.8860 -18.8860 -18.8858 -18.8858 -18.4028 -18.4028 -18.4026 -18.4026 -18.3611 -18.3611 -18.3609 -18.3609 -18.2744 -18.2744 -18.2737 -18.2737 -18.2693 -18.2693 -18.2688 -18.2688 -0.5183 -0.5183 -0.5182 -0.5182 -0.4601 -0.4601 -0.4601 -0.4601 -0.1175 -0.1175 -0.1175 -0.1175 7.8244 7.8244 7.8278 7.8278 8.2986 8.2986 8.3084 8.3084 8.8251 8.8251 8.8398 8.8398 9.2617 9.2617 9.2796 9.2796 9.3762 9.3762 9.3817 9.3817 9.5129 9.5129 9.5229 9.5229 9.6915 9.6915 9.6953 9.6953 9.8073 9.8073 9.8102 9.8102 10.1185 10.1185 10.1343 10.1343 11.1021 11.1021 11.1135 11.1135 12.7712 12.7712 12.7828 12.7828 13.3487 13.3487 13.3919 13.3919 13.6724 13.6724 13.7474 13.7474 14.0828 14.0828 14.2044 14.2044 15.1125 15.1125 15.2204 15.2204 15.7011 15.7011 15.7964 15.7964 15.8724 15.8724 15.9598 15.9598 16.3062 16.3062 16.3584 16.3584 16.5124 16.5124 16.5414 16.5414 16.6677 16.6677 16.7063 16.7063 16.8934 16.8935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14814 PWs) bands (ev): -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -19.7759 -19.7759 -19.7758 -19.7758 -19.7688 -19.7688 -19.7688 -19.7688 -19.2368 -19.2368 -19.2368 -19.2368 -19.1753 -19.1753 -19.1753 -19.1753 -19.1099 -19.1099 -19.1098 -19.1098 -19.0495 -19.0495 -19.0495 -19.0495 -18.9759 -18.9759 -18.9757 -18.9757 -18.8859 -18.8859 -18.8858 -18.8858 -18.4110 -18.4110 -18.4108 -18.4108 -18.3506 -18.3506 -18.3502 -18.3502 -18.3034 -18.3034 -18.3020 -18.3020 -18.2955 -18.2955 -18.2943 -18.2943 -0.4184 -0.4184 -0.4184 -0.4184 -0.4178 -0.4178 -0.4178 -0.4178 -0.1214 -0.1214 -0.1214 -0.1214 8.3479 8.3479 8.3479 8.3479 8.3501 8.3501 8.3502 8.3502 8.6834 8.6834 8.6999 8.6999 8.7039 8.7039 8.7208 8.7208 9.3510 9.3510 9.3554 9.3554 9.3564 9.3564 9.3606 9.3606 9.8064 9.8064 9.8075 9.8075 9.8437 9.8437 9.8523 9.8523 9.8572 9.8572 9.8655 9.8655 12.1562 12.1562 12.1706 12.1706 12.6096 12.6096 12.6099 12.6099 13.1200 13.1200 13.1311 13.1311 13.4830 13.4830 13.4938 13.4938 14.3877 14.3877 14.4000 14.4000 15.4600 15.4600 15.5293 15.5293 15.6399 15.6399 15.6469 15.6469 15.9578 15.9578 15.9621 15.9621 16.1547 16.1547 16.1613 16.1613 16.1710 16.1710 16.5240 16.5240 16.5617 16.5617 16.5791 16.5791 16.6079 16.6079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0426 ( 14793 PWs) bands (ev): -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.8976 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -42.1592 -19.7759 -19.7759 -19.7758 -19.7758 -19.7688 -19.7688 -19.7688 -19.7688 -19.2368 -19.2368 -19.2368 -19.2368 -19.1753 -19.1753 -19.1753 -19.1753 -19.1099 -19.1099 -19.1098 -19.1098 -19.0495 -19.0495 -19.0495 -19.0495 -18.9759 -18.9759 -18.9757 -18.9757 -18.8859 -18.8859 -18.8858 -18.8858 -18.4110 -18.4110 -18.4108 -18.4108 -18.3506 -18.3506 -18.3502 -18.3502 -18.3034 -18.3034 -18.3021 -18.3021 -18.2955 -18.2955 -18.2943 -18.2943 -0.4184 -0.4184 -0.4184 -0.4184 -0.4178 -0.4178 -0.4178 -0.4178 -0.1214 -0.1214 -0.1214 -0.1214 8.3479 8.3479 8.3479 8.3479 8.3501 8.3501 8.3502 8.3502 8.6841 8.6841 8.6964 8.6964 8.7075 8.7075 8.7200 8.7200 9.3517 9.3517 9.3556 9.3556 9.3562 9.3562 9.3598 9.3598 9.8067 9.8067 9.8073 9.8073 9.8442 9.8442 9.8528 9.8528 9.8568 9.8568 9.8650 9.8650 12.1562 12.1562 12.1706 12.1706 12.6095 12.6095 12.6099 12.6099 13.1201 13.1201 13.1309 13.1309 13.4830 13.4830 13.4938 13.4938 14.3876 14.3876 14.3998 14.3998 15.4753 15.4753 15.5097 15.5097 15.6586 15.6586 15.6670 15.6670 15.8845 15.8845 15.8908 15.8908 16.2278 16.2278 16.2671 16.2671 16.2733 16.2733 16.3711 16.3711 16.4717 16.4717 16.4835 16.4835 16.7708 16.7708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8046 ev ! total energy = -1057.59547515 Ry Harris-Foulkes estimate = -1057.59547515 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -712.25186855 Ry hartree contribution = 416.99469460 Ry xc contribution = -155.22540644 Ry ewald contribution = -607.11271521 Ry smearing contrib. (-TS) = -0.00017956 Ry convergence has been achieved in 15 iterations Writing output data file Ti4AlN3.save init_run : 19.37s CPU 10.33s WALL ( 1 calls) electrons : 746.34s CPU 531.45s WALL ( 1 calls) Called by init_run: wfcinit : 18.14s CPU 9.63s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 622.24s CPU 466.87s WALL ( 15 calls) sum_band : 115.24s CPU 59.64s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.21s CPU 0.11s WALL ( 16 calls) newd : 8.47s CPU 4.67s WALL ( 16 calls) mix_rho : 0.29s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.53s CPU 1.36s WALL ( 744 calls) cegterg : 589.50s CPU 449.71s WALL ( 360 calls) Called by sum_band: sum_band:bec : 4.24s CPU 2.16s WALL ( 360 calls) addusdens : 2.01s CPU 1.28s WALL ( 15 calls) Called by *egterg: h_psi : 384.22s CPU 242.90s WALL ( 2223 calls) s_psi : 22.98s CPU 20.33s WALL ( 2223 calls) g_psi : 0.66s CPU 0.59s WALL ( 1839 calls) cdiaghg : 113.80s CPU 115.21s WALL ( 2199 calls) cegterg:over : 26.65s CPU 26.55s WALL ( 1839 calls) cegterg:upda : 24.11s CPU 24.12s WALL ( 1839 calls) cegterg:last : 11.10s CPU 11.19s WALL ( 420 calls) cdiaghg:chol : 7.46s CPU 7.49s WALL ( 2199 calls) cdiaghg:inve : 5.40s CPU 5.62s WALL ( 2199 calls) cdiaghg:para : 10.48s CPU 10.42s WALL ( 4398 calls) Called by h_psi: h_psi:vloc : 311.27s CPU 183.17s WALL ( 2223 calls) h_psi:vnl : 71.14s CPU 58.25s WALL ( 2223 calls) add_vuspsi : 34.52s CPU 28.85s WALL ( 2223 calls) General routines calbec : 60.89s CPU 41.79s WALL ( 2583 calls) fft : 0.97s CPU 0.50s WALL ( 480 calls) ffts : 0.21s CPU 0.09s WALL ( 124 calls) fftw : 372.35s CPU 211.40s WALL ( 808080 calls) interpolate : 0.31s CPU 0.16s WALL ( 124 calls) Parallel routines fft_scatter : 132.23s CPU 83.84s WALL ( 808684 calls) PWSCF : 12m55.26s CPU 9m18.83s WALL This run was terminated on: 18:25: 1 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=