Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:10:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 1372 1372 203 Max 38 38 11 1377 1377 209 Sum 1333 1333 379 49483 49483 7355 bravais-lattice index = 14 lattice parameter (alat) = 7.7649 a.u. unit-cell volume = 511.1274 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.764884 celldm(2)= 1.000000 celldm(3)= 1.260647 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 1.260647 ) 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 0.793243 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 ) ( -0.6303237 ) 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1586486), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3172973), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1586486), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3172973), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1586486), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3172973), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1586486), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3172973), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1586486), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3172973), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1586486), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3172973), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1586486), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3172973), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1586486), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3172973), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 49483 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 358, 116) NL pseudopotentials 0.56 Mb ( 179, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1377) G-vector shells 0.01 Mb ( 669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 358, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.72 Mb ( 204, 2, 116) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 95.99665, renormalised to 96.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 13.6 secs total energy = -1449.28723140 Ry Harris-Foulkes estimate = -1450.26449915 Ry estimated scf accuracy < 1.25899985 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.1 total cpu time spent up to now is 23.0 secs total energy = -1448.40461559 Ry Harris-Foulkes estimate = -1451.79322035 Ry estimated scf accuracy < 14.52178393 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.3 total cpu time spent up to now is 30.8 secs total energy = -1449.38693412 Ry Harris-Foulkes estimate = -1450.30664174 Ry estimated scf accuracy < 5.15047586 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 37.4 secs total energy = -1449.82453913 Ry Harris-Foulkes estimate = -1449.91883808 Ry estimated scf accuracy < 0.63188405 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 1.1 total cpu time spent up to now is 43.0 secs total energy = -1449.87195724 Ry Harris-Foulkes estimate = -1449.87493374 Ry estimated scf accuracy < 0.01130855 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.8 total cpu time spent up to now is 50.1 secs total energy = -1449.87262639 Ry Harris-Foulkes estimate = -1449.87391563 Ry estimated scf accuracy < 0.00886775 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 55.7 secs total energy = -1449.87315495 Ry Harris-Foulkes estimate = -1449.87366438 Ry estimated scf accuracy < 0.00382009 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 1.4 total cpu time spent up to now is 61.5 secs total energy = -1449.87342329 Ry Harris-Foulkes estimate = -1449.87349389 Ry estimated scf accuracy < 0.00058058 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 67.0 secs total energy = -1449.87346024 Ry Harris-Foulkes estimate = -1449.87346573 Ry estimated scf accuracy < 0.00005102 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.6 secs total energy = -1449.87346328 Ry Harris-Foulkes estimate = -1449.87346361 Ry estimated scf accuracy < 0.00000353 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 78.1 secs total energy = -1449.87346342 Ry Harris-Foulkes estimate = -1449.87346343 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.5 total cpu time spent up to now is 84.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6171 PWs) bands (ev): -72.0608 -72.0608 -72.0477 -72.0477 -71.9790 -71.9790 -71.9784 -71.9784 -37.7682 -37.7682 -37.7508 -37.7508 -37.7041 -37.7041 -37.6803 -37.6803 -36.0985 -36.0985 -36.0340 -36.0340 -36.0120 -36.0120 -35.9889 -35.9889 -35.9670 -35.9670 -35.9658 -35.9658 -35.9576 -35.9576 -35.9227 -35.9227 -2.3097 -2.3097 -2.2755 -2.2755 -2.2577 -2.2577 -2.2515 -2.2515 -1.2935 -1.2935 -1.2797 -1.2797 -1.2540 -1.2540 -1.2488 -1.2488 -1.2472 -1.2472 -1.1718 -1.1718 7.6242 7.6242 12.0875 12.0875 13.7860 13.7860 15.2936 15.2936 15.4168 15.4168 16.5457 16.5457 16.6026 16.6026 16.6329 16.6329 16.8185 16.8185 16.8203 16.8203 17.0918 17.0918 17.1120 17.1120 18.2452 18.2452 18.3234 18.3234 18.5915 18.5915 18.9062 18.9062 18.9335 18.9335 19.0341 19.0341 19.0965 19.0965 19.3313 19.3313 19.6115 19.6115 19.6400 19.6400 20.3120 20.3120 23.1846 23.1846 23.2949 23.2949 23.2999 23.2999 23.3457 23.3457 23.3867 23.3867 23.9423 23.9423 25.1186 25.1186 25.3367 25.3367 25.3991 25.3991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1586 ( 6130 PWs) bands (ev): -72.0585 -72.0585 -72.0481 -72.0481 -71.9780 -71.9780 -71.9779 -71.9779 -37.7657 -37.7657 -37.7517 -37.7517 -37.7020 -37.7020 -37.6824 -37.6824 -36.0918 -36.0918 -36.0391 -36.0391 -36.0091 -36.0091 -35.9877 -35.9877 -35.9764 -35.9764 -35.9702 -35.9702 -35.9474 -35.9474 -35.9238 -35.9238 -2.3023 -2.3023 -2.2734 -2.2734 -2.2599 -2.2599 -2.2540 -2.2540 -1.2929 -1.2929 -1.2704 -1.2704 -1.2687 -1.2687 -1.2406 -1.2406 -1.2328 -1.2328 -1.1814 -1.1814 7.8635 7.8635 11.0866 11.0866 14.6463 14.6463 15.3550 15.3550 15.4696 15.4696 16.2270 16.2270 16.2998 16.2998 16.6796 16.6796 17.0168 17.0168 17.0222 17.0222 17.0924 17.0924 17.1090 17.1090 18.4061 18.4061 18.4258 18.4258 18.4650 18.4650 18.9225 18.9225 18.9348 18.9348 19.0419 19.0419 19.0827 19.0827 19.1692 19.1692 19.5222 19.5222 19.5383 19.5383 20.8892 20.8892 23.2810 23.2810 23.3841 23.3841 23.4070 23.4070 23.4156 23.4156 23.6607 23.6607 23.6908 23.6908 24.7442 24.7442 25.0346 25.0346 25.7413 25.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3173 ( 6154 PWs) bands (ev): -72.0562 -72.0562 -72.0511 -72.0511 -71.9787 -71.9787 -71.9780 -71.9780 -37.7602 -37.7602 -37.7554 -37.7554 -37.6968 -37.6968 -37.6893 -37.6893 -36.0743 -36.0743 -36.0543 -36.0543 -36.0015 -36.0015 -35.9897 -35.9897 -35.9840 -35.9840 -35.9776 -35.9776 -35.9370 -35.9370 -35.9290 -35.9290 -2.2851 -2.2851 -2.2687 -2.2687 -2.2678 -2.2678 -2.2604 -2.2604 -1.2902 -1.2902 -1.2834 -1.2834 -1.2405 -1.2405 -1.2283 -1.2283 -1.2238 -1.2238 -1.2072 -1.2072 8.5685 8.5685 9.6906 9.6906 15.4911 15.4911 15.6343 15.6343 15.7713 15.7713 15.8182 15.8182 15.9212 15.9212 16.5035 16.5035 17.1082 17.1082 17.1168 17.1168 17.1224 17.1224 17.1300 17.1300 18.3172 18.3172 18.6763 18.6763 18.7610 18.7610 18.7861 18.7861 18.9136 18.9136 18.9473 18.9473 19.0819 19.0819 19.0922 19.0922 19.2625 19.2625 19.2823 19.2823 22.2441 22.2441 22.9776 22.9776 23.5861 23.5861 23.7655 23.7655 23.8370 23.8370 24.0634 24.0634 24.3379 24.3379 24.4087 24.4087 24.4491 24.4491 25.5352 25.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1650-0.0000 ( 6147 PWs) bands (ev): -72.0608 -72.0608 -72.0466 -72.0466 -71.9787 -71.9787 -71.9781 -71.9781 -37.7680 -37.7680 -37.7481 -37.7481 -37.7042 -37.7042 -37.6829 -37.6829 -36.0990 -36.0990 -36.0329 -36.0329 -36.0105 -36.0105 -35.9896 -35.9896 -35.9720 -35.9720 -35.9614 -35.9614 -35.9542 -35.9542 -35.9260 -35.9260 -2.3064 -2.3064 -2.2751 -2.2751 -2.2594 -2.2594 -2.2544 -2.2544 -1.2917 -1.2917 -1.2799 -1.2799 -1.2587 -1.2587 -1.2485 -1.2485 -1.2400 -1.2400 -1.1769 -1.1769 7.8762 7.8762 12.0832 12.0832 13.9932 13.9932 15.2802 15.2802 15.5064 15.5064 15.9408 15.9408 16.6342 16.6342 16.7778 16.7778 16.8955 16.8955 16.9263 16.9263 17.0670 17.0670 17.0959 17.0959 18.2080 18.2080 18.3050 18.3050 18.5272 18.5272 18.8693 18.8693 18.8865 18.8865 18.9295 18.9295 18.9514 18.9514 19.4040 19.4040 19.5288 19.5288 19.6022 19.6022 20.2218 20.2218 21.1494 21.1494 21.5393 21.5393 23.1865 23.1865 23.6373 23.6373 24.4451 24.4451 24.7660 24.7660 25.2316 25.2316 25.6711 25.6711 27.0401 27.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6149 0.6149 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1586 ( 6167 PWs) bands (ev): -72.0593 -72.0593 -72.0487 -72.0487 -71.9788 -71.9788 -71.9787 -71.9787 -37.7656 -37.7656 -37.7495 -37.7495 -37.7027 -37.7027 -37.6854 -37.6854 -36.0924 -36.0924 -36.0386 -36.0386 -36.0079 -36.0079 -35.9890 -35.9890 -35.9770 -35.9770 -35.9679 -35.9679 -35.9468 -35.9468 -35.9272 -35.9272 -2.2998 -2.2998 -2.2729 -2.2729 -2.2632 -2.2632 -2.2544 -2.2544 -1.2915 -1.2915 -1.2735 -1.2735 -1.2644 -1.2644 -1.2422 -1.2422 -1.2307 -1.2307 -1.1856 -1.1856 8.1132 8.1132 11.2362 11.2362 14.4334 14.4334 15.4953 15.4953 15.6254 15.6254 15.8654 15.8654 16.3431 16.3431 16.5871 16.5871 17.0171 17.0171 17.0662 17.0662 17.1115 17.1115 17.2414 17.2414 18.2798 18.2798 18.3502 18.3502 18.3863 18.3863 18.8660 18.8660 18.9083 18.9083 18.9168 18.9168 18.9578 18.9578 19.2471 19.2471 19.4191 19.4191 19.5089 19.5089 20.8509 20.8509 21.2896 21.2896 21.7518 21.7518 22.7102 22.7102 23.4682 23.4682 24.2487 24.2487 24.7461 24.7461 25.3381 25.3381 25.6338 25.6338 26.5768 26.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3452 0.3452 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.3173 ( 6168 PWs) bands (ev): -72.0559 -72.0559 -72.0520 -72.0520 -71.9788 -71.9788 -71.9785 -71.9785 -37.7596 -37.7596 -37.7534 -37.7534 -37.6982 -37.6982 -37.6914 -37.6914 -36.0749 -36.0749 -36.0541 -36.0541 -36.0005 -36.0005 -35.9915 -35.9915 -35.9816 -35.9816 -35.9762 -35.9762 -35.9378 -35.9378 -35.9312 -35.9312 -2.2853 -2.2853 -2.2722 -2.2722 -2.2663 -2.2663 -2.2585 -2.2585 -1.2884 -1.2884 -1.2818 -1.2818 -1.2429 -1.2429 -1.2299 -1.2299 -1.2242 -1.2242 -1.2081 -1.2081 8.8106 8.8106 9.9105 9.9105 14.9908 14.9908 15.5039 15.5039 15.6872 15.6872 15.9702 15.9702 16.0948 16.0948 16.4244 16.4244 17.1288 17.1288 17.1626 17.1626 17.1686 17.1686 17.2838 17.2838 18.2787 18.2787 18.4440 18.4440 18.6213 18.6213 18.7667 18.7667 18.8084 18.8084 18.8278 18.8278 19.0499 19.0499 19.0720 19.0720 19.1892 19.1892 19.2867 19.2867 21.5722 21.5722 21.9571 21.9571 22.3532 22.3532 22.6013 22.6013 23.2586 23.2586 23.6294 23.6294 24.1538 24.1538 25.3687 25.3687 26.0651 26.0651 26.2740 26.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3299-0.0000 ( 6173 PWs) bands (ev): -72.0603 -72.0603 -72.0473 -72.0473 -71.9796 -71.9796 -71.9787 -71.9787 -37.7685 -37.7685 -37.7419 -37.7419 -37.7042 -37.7042 -37.6902 -37.6902 -36.1007 -36.1007 -36.0310 -36.0310 -36.0086 -36.0086 -35.9863 -35.9863 -35.9787 -35.9787 -35.9579 -35.9579 -35.9496 -35.9496 -35.9331 -35.9331 -2.2986 -2.2986 -2.2741 -2.2741 -2.2643 -2.2643 -2.2609 -2.2609 -1.2902 -1.2902 -1.2809 -1.2809 -1.2590 -1.2590 -1.2504 -1.2504 -1.2300 -1.2300 -1.1867 -1.1867 8.6072 8.6072 11.9171 11.9171 14.4777 14.4777 14.6102 14.6102 15.6848 15.6848 15.8679 15.8679 16.5897 16.5897 16.7905 16.7905 16.8389 16.8389 17.0928 17.0928 17.1020 17.1020 17.3412 17.3412 18.0559 18.0559 18.2561 18.2561 18.3272 18.3272 18.5334 18.5334 18.7624 18.7624 18.8082 18.8082 18.8842 18.8842 19.3109 19.3109 19.3798 19.3798 19.5630 19.5630 19.7006 19.7006 20.0001 20.0001 20.1051 20.1051 22.4896 22.4896 22.9158 22.9158 23.6829 23.6829 24.5253 24.5253 26.3701 26.3701 26.5192 26.5192 27.4091 27.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9046 0.9046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1586 ( 6179 PWs) bands (ev): -72.0596 -72.0596 -72.0483 -72.0483 -71.9794 -71.9794 -71.9790 -71.9790 -37.7652 -37.7652 -37.7439 -37.7439 -37.7034 -37.7034 -37.6921 -37.6921 -36.0937 -36.0937 -36.0371 -36.0371 -36.0068 -36.0068 -35.9876 -35.9876 -35.9797 -35.9797 -35.9624 -35.9624 -35.9458 -35.9458 -35.9338 -35.9338 -2.2942 -2.2942 -2.2714 -2.2714 -2.2694 -2.2694 -2.2573 -2.2573 -1.2906 -1.2906 -1.2729 -1.2729 -1.2596 -1.2596 -1.2469 -1.2469 -1.2276 -1.2276 -1.1929 -1.1929 8.8362 8.8362 11.5286 11.5286 13.9097 13.9097 14.9960 14.9960 15.8580 15.8580 16.0374 16.0374 16.3624 16.3624 16.5471 16.5471 16.9345 16.9345 17.0806 17.0806 17.2709 17.2709 17.5414 17.5414 18.0504 18.0504 18.1564 18.1564 18.2445 18.2445 18.5336 18.5336 18.6539 18.6539 18.8613 18.8613 18.8822 18.8822 19.1420 19.1420 19.2889 19.2889 19.4051 19.4051 19.8568 19.8568 20.4076 20.4076 20.4531 20.4531 21.9538 21.9538 23.3741 23.3741 23.6814 23.6814 24.3718 24.3718 25.5451 25.5451 27.6368 27.6368 27.8104 27.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5961 0.5961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.3173 ( 6175 PWs) bands (ev): -72.0561 -72.0561 -72.0516 -72.0516 -71.9793 -71.9793 -71.9790 -71.9790 -37.7575 -37.7575 -37.7494 -37.7494 -37.7007 -37.7007 -37.6963 -37.6963 -36.0756 -36.0756 -36.0539 -36.0539 -36.0016 -36.0016 -35.9941 -35.9941 -35.9765 -35.9765 -35.9700 -35.9700 -35.9402 -35.9402 -35.9360 -35.9360 -2.2852 -2.2852 -2.2768 -2.2768 -2.2638 -2.2638 -2.2574 -2.2574 -1.2849 -1.2849 -1.2764 -1.2764 -1.2481 -1.2481 -1.2378 -1.2378 -1.2241 -1.2241 -1.2081 -1.2081 9.5029 9.5029 10.5110 10.5110 14.0781 14.0781 14.6643 14.6643 15.9835 15.9835 16.1596 16.1596 16.2315 16.2315 16.3589 16.3589 17.1673 17.1673 17.1880 17.1880 17.2894 17.2894 17.5281 17.5281 18.0528 18.0528 18.1469 18.1469 18.3620 18.3620 18.4856 18.4856 18.5449 18.5449 18.7195 18.7195 18.9457 18.9457 19.0387 19.0387 19.0784 19.0784 19.1649 19.1649 20.1454 20.1454 20.4417 20.4417 21.2314 21.2314 22.3637 22.3637 22.8926 22.8926 23.5036 23.5036 24.3414 24.3414 26.3723 26.3723 27.4576 27.4576 28.1036 28.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4949-0.0000 ( 6172 PWs) bands (ev): -72.0601 -72.0601 -72.0469 -72.0469 -71.9794 -71.9794 -71.9792 -71.9792 -37.7686 -37.7686 -37.7353 -37.7353 -37.7034 -37.7034 -37.6982 -37.6982 -36.1019 -36.1019 -36.0298 -36.0298 -36.0067 -36.0067 -35.9847 -35.9847 -35.9761 -35.9761 -35.9615 -35.9615 -35.9493 -35.9493 -35.9356 -35.9356 -2.2909 -2.2909 -2.2757 -2.2757 -2.2686 -2.2686 -2.2653 -2.2653 -1.2895 -1.2895 -1.2832 -1.2832 -1.2592 -1.2592 -1.2504 -1.2504 -1.2232 -1.2232 -1.1927 -1.1927 9.6811 9.6811 11.2014 11.2014 13.7127 13.7127 15.3670 15.3670 16.0439 16.0439 16.1915 16.1915 16.3717 16.3717 16.6403 16.6403 16.7779 16.7779 17.1829 17.1829 17.3728 17.3728 17.5174 17.5174 17.8226 17.8226 18.0606 18.0606 18.1320 18.1320 18.2268 18.2268 18.6053 18.6053 18.8174 18.8174 18.8664 18.8664 19.0776 19.0776 19.1467 19.1467 19.1619 19.1619 19.3090 19.3090 19.5590 19.5590 19.7122 19.7122 21.7362 21.7362 22.2571 22.2571 23.5597 23.5597 24.3377 24.3377 26.1344 26.1344 26.6904 26.6904 27.1724 27.1724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1586 ( 6173 PWs) bands (ev): -72.0590 -72.0590 -72.0481 -72.0481 -71.9795 -71.9795 -71.9791 -71.9791 -37.7650 -37.7650 -37.7379 -37.7379 -37.7032 -37.7032 -37.6991 -37.6991 -36.0948 -36.0948 -36.0357 -36.0357 -36.0064 -36.0064 -35.9894 -35.9894 -35.9731 -35.9731 -35.9618 -35.9618 -35.9484 -35.9484 -35.9369 -35.9369 -2.2893 -2.2893 -2.2737 -2.2737 -2.2706 -2.2706 -2.2606 -2.2606 -1.2919 -1.2919 -1.2681 -1.2681 -1.2575 -1.2575 -1.2518 -1.2518 -1.2278 -1.2278 -1.1953 -1.1953 9.8871 9.8871 11.2825 11.2825 13.3724 13.3724 14.7299 14.7299 15.8525 15.8525 16.3390 16.3390 16.5165 16.5165 16.6606 16.6606 16.8475 16.8475 17.0764 17.0764 17.5520 17.5520 17.6486 17.6486 17.7893 17.7893 17.8913 17.8913 18.1590 18.1590 18.2053 18.2053 18.4848 18.4848 18.7938 18.7938 18.8766 18.8766 18.9838 18.9838 19.0581 19.0581 19.1236 19.1236 19.4283 19.4283 19.6806 19.6806 19.8971 19.8971 22.2334 22.2334 23.1137 23.1137 23.4062 23.4062 23.8295 23.8295 25.1043 25.1043 28.3195 28.3195 28.5398 28.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2108 0.2108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.3173 ( 6181 PWs) bands (ev): -72.0557 -72.0557 -72.0518 -72.0518 -71.9796 -71.9796 -71.9793 -71.9793 -37.7559 -37.7559 -37.7454 -37.7454 -37.7025 -37.7025 -37.7011 -37.7011 -36.0763 -36.0763 -36.0533 -36.0533 -36.0033 -36.0033 -35.9970 -35.9970 -35.9686 -35.9686 -35.9643 -35.9643 -35.9449 -35.9449 -35.9404 -35.9404 -2.2847 -2.2847 -2.2790 -2.2790 -2.2623 -2.2623 -2.2580 -2.2580 -1.2823 -1.2823 -1.2678 -1.2678 -1.2535 -1.2535 -1.2481 -1.2481 -1.2249 -1.2249 -1.2061 -1.2061 10.4589 10.4589 11.1346 11.1346 13.0982 13.0982 13.7535 13.7535 15.9671 15.9671 16.3374 16.3374 16.4141 16.4141 16.4744 16.4744 17.1316 17.1316 17.1814 17.1814 17.4307 17.4307 17.4998 17.4998 17.8458 17.8458 17.9652 17.9652 18.1114 18.1114 18.2757 18.2757 18.5118 18.5118 18.7623 18.7623 18.7740 18.7740 18.8978 18.8978 19.0005 19.0005 19.0544 19.0544 19.4719 19.4719 19.5953 19.5953 20.7365 20.7365 21.9506 21.9506 23.1873 23.1873 23.5272 23.5272 24.9757 24.9757 26.3428 26.3428 27.6300 27.6300 29.1276 29.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6167 PWs) bands (ev): -72.0606 -72.0606 -72.0471 -72.0471 -71.9792 -71.9792 -71.9788 -71.9788 -37.7684 -37.7684 -37.7438 -37.7438 -37.7043 -37.7043 -37.6880 -37.6880 -36.1002 -36.1002 -36.0315 -36.0315 -36.0093 -36.0093 -35.9880 -35.9880 -35.9768 -35.9768 -35.9582 -35.9582 -35.9504 -35.9504 -35.9315 -35.9315 -2.3009 -2.3009 -2.2743 -2.2743 -2.2629 -2.2629 -2.2590 -2.2590 -1.2913 -1.2913 -1.2796 -1.2796 -1.2574 -1.2574 -1.2526 -1.2526 -1.2316 -1.2316 -1.1844 -1.1844 8.3685 8.3685 12.0107 12.0107 14.3843 14.3843 15.1637 15.1637 15.2058 15.2058 15.7477 15.7477 16.6428 16.6428 16.7037 16.7037 17.0095 17.0095 17.0191 17.0191 17.0656 17.0656 17.2624 17.2624 18.1228 18.1228 18.2591 18.2591 18.3612 18.3612 18.7114 18.7114 18.7850 18.7850 18.8570 18.8570 18.8840 18.8840 19.3486 19.3486 19.3872 19.3872 19.5809 19.5809 20.0957 20.0957 20.1344 20.1344 20.2257 20.2257 23.0353 23.0353 23.4514 23.4514 23.5462 23.5462 24.8778 24.8778 25.1812 25.1812 26.0626 26.0626 27.4556 27.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.8461 0.8461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1586 ( 6175 PWs) bands (ev): -72.0594 -72.0594 -72.0485 -72.0485 -71.9791 -71.9791 -71.9790 -71.9790 -37.7654 -37.7654 -37.7455 -37.7455 -37.7033 -37.7033 -37.6900 -37.6900 -36.0934 -36.0934 -36.0375 -36.0375 -36.0071 -36.0071 -35.9880 -35.9880 -35.9793 -35.9793 -35.9636 -35.9636 -35.9458 -35.9458 -35.9321 -35.9321 -2.2958 -2.2958 -2.2720 -2.2720 -2.2675 -2.2675 -2.2563 -2.2563 -1.2902 -1.2902 -1.2751 -1.2751 -1.2591 -1.2591 -1.2465 -1.2465 -1.2273 -1.2273 -1.1916 -1.1916 8.6005 8.6005 11.4663 11.4663 14.1570 14.1570 15.2052 15.2052 15.6930 15.6930 15.8480 15.8480 16.4134 16.4134 16.4767 16.4767 16.9980 16.9980 17.0939 17.0939 17.2001 17.2001 17.4729 17.4729 18.0989 18.0989 18.1736 18.1736 18.3309 18.3309 18.6493 18.6493 18.7453 18.7453 18.8497 18.8497 18.9467 18.9467 19.2074 19.2074 19.2569 19.2569 19.4557 19.4557 20.3158 20.3158 20.4098 20.4098 20.7498 20.7498 22.0098 22.0098 22.9763 22.9763 24.7408 24.7408 24.8509 24.8509 25.2544 25.2544 26.4716 26.4716 27.5846 27.5846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3173 ( 6181 PWs) bands (ev): -72.0561 -72.0561 -72.0520 -72.0520 -71.9792 -71.9792 -71.9790 -71.9790 -37.7581 -37.7581 -37.7506 -37.7506 -37.7001 -37.7001 -37.6949 -37.6949 -36.0755 -36.0755 -36.0539 -36.0539 -36.0018 -36.0018 -35.9923 -35.9923 -35.9787 -35.9787 -35.9718 -35.9718 -35.9400 -35.9400 -35.9342 -35.9342 -2.2853 -2.2853 -2.2755 -2.2755 -2.2645 -2.2645 -2.2575 -2.2575 -1.2855 -1.2855 -1.2788 -1.2788 -1.2460 -1.2460 -1.2349 -1.2349 -1.2244 -1.2244 -1.2088 -1.2088 9.2790 9.2790 10.3232 10.3232 14.4266 14.4266 14.9604 14.9604 15.7761 15.7761 16.0530 16.0530 16.2706 16.2706 16.3258 16.3258 17.1631 17.1631 17.1924 17.1924 17.2514 17.2514 17.4717 17.4717 18.1305 18.1305 18.1856 18.1856 18.4557 18.4557 18.6021 18.6021 18.6457 18.6457 18.7089 18.7089 19.0088 19.0088 19.0237 19.0237 19.0563 19.0563 19.2450 19.2450 20.7786 20.7786 20.8182 20.8182 21.2992 21.2992 21.3455 21.3455 23.2154 23.2154 24.8353 24.8353 25.1663 25.1663 25.4211 25.4211 26.0750 26.0750 26.9002 26.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.4124-0.0000 ( 6173 PWs) bands (ev): -72.0600 -72.0600 -72.0473 -72.0473 -71.9793 -71.9793 -71.9792 -71.9792 -37.7687 -37.7687 -37.7368 -37.7368 -37.7041 -37.7041 -37.6958 -37.6958 -36.1016 -36.1016 -36.0296 -36.0296 -36.0088 -36.0088 -35.9829 -35.9829 -35.9796 -35.9796 -35.9570 -35.9570 -35.9498 -35.9498 -35.9365 -35.9365 -2.2938 -2.2938 -2.2743 -2.2743 -2.2685 -2.2685 -2.2632 -2.2632 -1.2926 -1.2926 -1.2807 -1.2807 -1.2595 -1.2595 -1.2487 -1.2487 -1.2248 -1.2248 -1.1920 -1.1920 9.2878 9.2878 11.6299 11.6299 14.0985 14.0985 15.0743 15.0743 15.2905 15.2905 15.9161 15.9161 16.4488 16.4488 16.9609 16.9609 17.0638 17.0638 17.1498 17.1498 17.2163 17.2163 17.4375 17.4375 17.9577 17.9577 18.0793 18.0793 18.1188 18.1188 18.4563 18.4563 18.6441 18.6441 18.7833 18.7833 18.8861 18.8861 19.1087 19.1087 19.1760 19.1760 19.2476 19.2476 19.3856 19.3856 19.6057 19.6057 20.0138 20.0138 22.1604 22.1604 22.3089 22.3089 23.2877 23.2877 24.6155 24.6155 25.3805 25.3805 27.1869 27.1869 28.1839 28.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8602 0.8602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1586 ( 6182 PWs) bands (ev): -72.0591 -72.0591 -72.0485 -72.0485 -71.9794 -71.9794 -71.9794 -71.9794 -37.7651 -37.7651 -37.7393 -37.7393 -37.7037 -37.7037 -37.6971 -37.6971 -36.0945 -36.0945 -36.0358 -36.0358 -36.0081 -36.0081 -35.9868 -35.9868 -35.9768 -35.9768 -35.9597 -35.9597 -35.9483 -35.9483 -35.9368 -35.9368 -2.2909 -2.2909 -2.2735 -2.2735 -2.2697 -2.2697 -2.2596 -2.2596 -1.2905 -1.2905 -1.2741 -1.2741 -1.2557 -1.2557 -1.2493 -1.2493 -1.2257 -1.2257 -1.1969 -1.1969 9.5054 9.5054 11.5493 11.5493 13.7642 13.7642 14.5784 14.5784 15.6489 15.6489 16.0314 16.0314 16.3404 16.3404 16.6472 16.6472 17.0977 17.0977 17.1461 17.1461 17.4049 17.4049 17.6261 17.6261 17.8720 17.8720 17.9434 17.9434 18.1941 18.1941 18.3980 18.3980 18.5239 18.5239 18.8235 18.8235 18.8727 18.8727 18.9906 18.9906 19.1122 19.1122 19.2577 19.2577 19.4817 19.4817 19.7912 19.7912 20.2160 20.2160 21.5908 21.5908 22.6216 22.6216 24.1641 24.1641 24.7949 24.7949 26.1551 26.1551 27.0446 27.0446 27.7482 27.7482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3173 ( 6178 PWs) bands (ev): -72.0558 -72.0558 -72.0517 -72.0517 -71.9795 -71.9795 -71.9792 -71.9792 -37.7563 -37.7563 -37.7464 -37.7464 -37.7022 -37.7022 -37.6998 -37.6998 -36.0761 -36.0761 -36.0534 -36.0534 -36.0060 -36.0060 -35.9918 -35.9918 -35.9725 -35.9725 -35.9647 -35.9647 -35.9460 -35.9460 -35.9374 -35.9374 -2.2858 -2.2858 -2.2769 -2.2769 -2.2631 -2.2631 -2.2579 -2.2579 -1.2818 -1.2818 -1.2726 -1.2726 -1.2499 -1.2499 -1.2432 -1.2432 -1.2266 -1.2266 -1.2083 -1.2083 10.1255 10.1255 10.9806 10.9806 13.6322 13.6322 14.1787 14.1787 15.5752 15.5752 16.0175 16.0175 16.3473 16.3473 16.4281 16.4281 17.2091 17.2091 17.2411 17.2411 17.3791 17.3791 17.5489 17.5489 17.8786 17.8786 17.9266 17.9266 18.2960 18.2960 18.4098 18.4098 18.5054 18.5054 18.7128 18.7128 18.8480 18.8480 18.8969 18.8969 19.0224 19.0224 19.0794 19.0794 19.7409 19.7409 20.0131 20.0131 20.3784 20.3784 21.0268 21.0268 23.8417 23.8417 24.9896 24.9896 25.3071 25.3071 26.8726 26.8726 27.2539 27.2539 27.6371 27.6371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.5774-0.0000 ( 6177 PWs) bands (ev): -72.0602 -72.0602 -72.0470 -72.0470 -71.9796 -71.9796 -71.9793 -71.9793 -37.7687 -37.7687 -37.7329 -37.7329 -37.7026 -37.7026 -37.7017 -37.7017 -36.1021 -36.1021 -36.0288 -36.0288 -36.0087 -36.0087 -35.9856 -35.9856 -35.9704 -35.9704 -35.9628 -35.9628 -35.9506 -35.9506 -35.9367 -35.9367 -2.2898 -2.2898 -2.2762 -2.2762 -2.2715 -2.2715 -2.2638 -2.2638 -1.2931 -1.2931 -1.2818 -1.2818 -1.2625 -1.2625 -1.2440 -1.2440 -1.2227 -1.2227 -1.1946 -1.1946 10.1853 10.1853 10.9369 10.9369 13.6185 13.6185 15.4985 15.4985 15.7879 15.7879 15.8517 15.8517 16.0227 16.0227 17.0585 17.0585 17.1063 17.1063 17.1831 17.1831 17.3547 17.3547 17.5938 17.5938 17.8217 17.8217 18.0183 18.0183 18.0729 18.0729 18.2090 18.2090 18.5781 18.5781 18.7284 18.7284 18.9004 18.9004 18.9593 18.9593 19.0010 19.0010 19.0202 19.0202 19.1267 19.1267 19.6335 19.6335 19.9505 19.9505 21.6980 21.6980 21.8593 21.8593 23.2090 23.2090 24.5154 24.5154 25.2079 25.2079 28.2466 28.2466 28.7336 28.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.5774 0.1586 ( 6169 PWs) bands (ev): -72.0590 -72.0590 -72.0478 -72.0478 -71.9796 -71.9796 -71.9790 -71.9790 -37.7648 -37.7648 -37.7359 -37.7359 -37.7026 -37.7026 -37.7020 -37.7020 -36.0949 -36.0949 -36.0350 -36.0350 -36.0089 -36.0089 -35.9880 -35.9880 -35.9691 -35.9691 -35.9620 -35.9620 -35.9509 -35.9509 -35.9375 -35.9375 -2.2887 -2.2887 -2.2743 -2.2743 -2.2707 -2.2707 -2.2609 -2.2609 -1.2913 -1.2913 -1.2718 -1.2718 -1.2603 -1.2603 -1.2445 -1.2445 -1.2276 -1.2276 -1.1978 -1.1978 10.3694 10.3694 11.0777 11.0777 13.4519 13.4519 14.7948 14.7948 15.1943 15.1943 16.2544 16.2544 16.2906 16.2906 16.7386 16.7386 17.1124 17.1124 17.1651 17.1651 17.6207 17.6207 17.6490 17.6490 17.7657 17.7657 17.8475 17.8475 18.1168 18.1168 18.2158 18.2158 18.4976 18.4976 18.7683 18.7683 18.8831 18.8831 18.9162 18.9162 18.9848 18.9848 19.0291 19.0291 19.3289 19.3289 19.5427 19.5427 19.9193 19.9193 21.6839 21.6839 22.6223 22.6223 23.6567 23.6567 24.6806 24.6806 25.9647 25.9647 27.2927 27.2927 30.0981 30.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3173 ( 6184 PWs) bands (ev): -72.0558 -72.0558 -72.0516 -72.0516 -71.9796 -71.9796 -71.9795 -71.9795 -37.7554 -37.7554 -37.7443 -37.7443 -37.7030 -37.7030 -37.7025 -37.7025 -36.0763 -36.0763 -36.0531 -36.0531 -36.0083 -36.0083 -35.9917 -35.9917 -35.9670 -35.9670 -35.9617 -35.9617 -35.9507 -35.9507 -35.9392 -35.9392 -2.2864 -2.2864 -2.2761 -2.2761 -2.2633 -2.2633 -2.2583 -2.2583 -1.2802 -1.2802 -1.2673 -1.2673 -1.2531 -1.2531 -1.2484 -1.2484 -1.2278 -1.2278 -1.2076 -1.2076 10.8506 10.8506 11.2369 11.2369 13.1377 13.1377 13.6760 13.6760 15.3502 15.3502 15.9450 15.9450 16.4286 16.4286 16.5105 16.5105 17.2314 17.2314 17.2784 17.2784 17.4516 17.4516 17.5683 17.5683 17.7594 17.7594 17.8108 17.8108 18.2006 18.2006 18.2548 18.2548 18.6306 18.6306 18.7482 18.7482 18.7550 18.7550 18.9100 18.9100 18.9675 18.9675 19.0138 19.0138 19.4259 19.4259 19.4503 19.4503 20.2652 20.2652 20.9534 20.9534 24.1981 24.1981 24.9751 24.9751 25.6910 25.6910 26.0899 26.0899 28.2564 28.2564 28.7344 28.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2426 0.2426 0.0506 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6181 PWs) bands (ev): -72.0604 -72.0604 -72.0468 -72.0468 -71.9799 -71.9799 -71.9792 -71.9792 -37.7687 -37.7687 -37.7317 -37.7317 -37.7041 -37.7041 -37.7017 -37.7017 -36.1021 -36.1021 -36.0275 -36.0275 -36.0115 -36.0115 -35.9855 -35.9855 -35.9695 -35.9695 -35.9580 -35.9580 -35.9543 -35.9543 -35.9376 -35.9376 -2.2904 -2.2904 -2.2754 -2.2754 -2.2734 -2.2734 -2.2623 -2.2623 -1.2958 -1.2958 -1.2812 -1.2812 -1.2647 -1.2647 -1.2367 -1.2367 -1.2251 -1.2251 -1.1957 -1.1957 10.2436 10.2436 11.1556 11.1556 13.5501 13.5501 15.0292 15.0292 15.5252 15.5252 15.8152 15.8152 16.2983 16.2983 16.8044 16.8044 17.1990 17.1990 17.4034 17.4034 17.4535 17.4535 17.5850 17.5850 17.9322 17.9322 18.0016 18.0016 18.0758 18.0758 18.4234 18.4234 18.5129 18.5129 18.6263 18.6263 18.8101 18.8101 18.8649 18.8649 18.9682 18.9682 19.0020 19.0020 19.0856 19.0856 19.6180 19.6180 20.3971 20.3971 21.3585 21.3585 22.0006 22.0006 22.2010 22.2010 24.8012 24.8012 26.7874 26.7874 26.9957 26.9957 29.8219 29.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.4949 0.1586 ( 6185 PWs) bands (ev): -72.0592 -72.0592 -72.0482 -72.0482 -71.9796 -71.9796 -71.9796 -71.9796 -37.7649 -37.7649 -37.7349 -37.7349 -37.7039 -37.7039 -37.7021 -37.7021 -36.0950 -36.0950 -36.0344 -36.0344 -36.0115 -36.0115 -35.9862 -35.9862 -35.9688 -35.9688 -35.9583 -35.9583 -35.9548 -35.9548 -35.9378 -35.9378 -2.2891 -2.2891 -2.2742 -2.2742 -2.2710 -2.2710 -2.2605 -2.2605 -1.2904 -1.2904 -1.2748 -1.2748 -1.2629 -1.2629 -1.2380 -1.2380 -1.2269 -1.2269 -1.2011 -1.2011 10.4303 10.4303 11.2576 11.2576 13.7281 13.7281 14.3292 14.3292 15.0240 15.0240 16.0423 16.0423 16.3897 16.3897 16.4771 16.4771 17.2208 17.2208 17.4202 17.4202 17.4593 17.4593 17.5969 17.5969 17.8538 17.8538 17.9246 17.9246 18.1167 18.1167 18.3985 18.3985 18.5092 18.5092 18.6579 18.6579 18.8562 18.8562 18.9090 18.9090 18.9568 18.9568 19.0447 19.0447 19.1641 19.1641 19.5657 19.5657 20.2470 20.2470 20.7143 20.7143 22.8508 22.8508 23.6316 23.6316 25.6725 25.6725 26.9858 26.9858 27.1298 27.1298 29.2452 29.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.4949 0.3173 ( 6189 PWs) bands (ev): -72.0557 -72.0557 -72.0518 -72.0518 -71.9797 -71.9797 -71.9796 -71.9796 -37.7552 -37.7552 -37.7436 -37.7436 -37.7036 -37.7036 -37.7028 -37.7028 -36.0763 -36.0763 -36.0530 -36.0530 -36.0113 -36.0113 -35.9873 -35.9873 -35.9672 -35.9672 -35.9595 -35.9595 -35.9552 -35.9552 -35.9383 -35.9383 -2.2877 -2.2876 -2.2725 -2.2725 -2.2656 -2.2656 -2.2582 -2.2582 -1.2786 -1.2786 -1.2672 -1.2672 -1.2549 -1.2549 -1.2439 -1.2439 -1.2309 -1.2309 -1.2100 -1.2100 10.9153 10.9153 11.3245 11.3245 13.6328 13.6328 13.8387 13.8387 14.6397 14.6397 15.3844 15.3844 16.4585 16.4585 16.5008 16.5008 17.3052 17.3052 17.3807 17.3807 17.4261 17.4261 17.4775 17.4775 17.7597 17.7597 17.8216 17.8216 18.2170 18.2170 18.3686 18.3686 18.6448 18.6448 18.7682 18.7682 18.8020 18.8020 18.9140 18.9140 18.9789 18.9789 19.0155 19.0155 19.3657 19.3657 19.5195 19.5195 20.0750 20.0750 20.2525 20.2525 24.9120 24.9120 25.8928 25.8928 27.2870 27.2870 27.4842 27.4842 27.5762 27.5762 27.6930 27.6930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9639 0.9639 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 the Fermi energy is 19.4104 ev ! total energy = -1449.87346343 Ry Harris-Foulkes estimate = -1449.87346344 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -602.42776450 Ry hartree contribution = 376.62264642 Ry xc contribution = -213.19187663 Ry ewald contribution = -1010.87605763 Ry smearing contrib. (-TS) = -0.00041110 Ry convergence has been achieved in 12 iterations Writing output data file Co2Sn.save init_run : 2.15s CPU 2.40s WALL ( 1 calls) electrons : 79.94s CPU 81.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 2.06s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 68.75s CPU 69.92s WALL ( 12 calls) sum_band : 10.29s CPU 10.43s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.89s CPU 0.90s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 600 calls) cegterg : 65.56s CPU 66.20s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.73s WALL ( 288 calls) addusdens : 0.24s CPU 0.24s WALL ( 12 calls) Called by *egterg: h_psi : 42.32s CPU 42.85s WALL ( 869 calls) s_psi : 2.13s CPU 2.32s WALL ( 869 calls) g_psi : 0.08s CPU 0.10s WALL ( 557 calls) cdiaghg : 13.74s CPU 13.86s WALL ( 845 calls) cegterg:over : 2.85s CPU 2.84s WALL ( 557 calls) cegterg:upda : 1.92s CPU 1.92s WALL ( 557 calls) cegterg:last : 1.12s CPU 1.12s WALL ( 288 calls) cdiaghg:chol : 0.83s CPU 0.85s WALL ( 845 calls) cdiaghg:inve : 0.70s CPU 0.62s WALL ( 845 calls) cdiaghg:para : 0.90s CPU 1.10s WALL ( 1690 calls) Called by h_psi: h_psi:vloc : 34.56s CPU 34.92s WALL ( 869 calls) h_psi:vnl : 7.65s CPU 7.78s WALL ( 869 calls) add_vuspsi : 4.25s CPU 4.26s WALL ( 869 calls) General routines calbec : 4.87s CPU 5.01s WALL ( 1157 calls) fft : 0.06s CPU 0.05s WALL ( 243 calls) fftw : 39.74s CPU 40.19s WALL ( 380372 calls) Parallel routines fft_scatter : 13.70s CPU 13.70s WALL ( 380615 calls) PWSCF : 1m25.96s CPU 1m30.93s WALL This run was terminated on: 17:12: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=