Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:50 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 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 33 33 9 1199 1199 179 Max 34 34 10 1206 1206 184 Sum 1201 1201 349 43265 43265 6521 bravais-lattice index = 14 lattice parameter (alat) = 7.3964 a.u. unit-cell volume = 448.0083 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 7.396388 celldm(2)= 1.000000 celldm(3)= 1.278487 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 1.278487 ) 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 0.782174 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ge 4.00 72.64000 Ge( 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 ) ( 0.6392437 ) 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 0.1564349), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3128697), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1564349), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3128697), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1564349), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3128697), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1564349), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3128697), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1564349), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3128697), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1564349), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3128697), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1564349), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3128697), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1564349), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3128697), 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: 43265 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 316, 92) NL pseudopotentials 0.40 Mb ( 158, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1201) G-vector shells 0.00 Mb ( 547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 316, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.46 Mb ( 164, 2, 92) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 75.99744, renormalised to 76.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 29.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 9.0 secs total energy = -1147.07259627 Ry Harris-Foulkes estimate = -1148.11905653 Ry estimated scf accuracy < 1.34008098 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.5 secs total energy = -1146.37235213 Ry Harris-Foulkes estimate = -1149.17510442 Ry estimated scf accuracy < 9.74944546 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.9 total cpu time spent up to now is 21.1 secs total energy = -1147.04484704 Ry Harris-Foulkes estimate = -1148.32339876 Ry estimated scf accuracy < 8.03194311 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 25.7 secs total energy = -1147.64504638 Ry Harris-Foulkes estimate = -1147.77575179 Ry estimated scf accuracy < 0.99881103 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 29.6 secs total energy = -1147.71600399 Ry Harris-Foulkes estimate = -1147.71910638 Ry estimated scf accuracy < 0.02006192 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 2.2 total cpu time spent up to now is 34.2 secs total energy = -1147.71682094 Ry Harris-Foulkes estimate = -1147.71765872 Ry estimated scf accuracy < 0.00638973 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-06, avg # of iterations = 1.2 total cpu time spent up to now is 38.2 secs total energy = -1147.71716665 Ry Harris-Foulkes estimate = -1147.71719763 Ry estimated scf accuracy < 0.00008936 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.5 total cpu time spent up to now is 43.2 secs total energy = -1147.71717698 Ry Harris-Foulkes estimate = -1147.71718605 Ry estimated scf accuracy < 0.00008670 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.2 total cpu time spent up to now is 47.2 secs total energy = -1147.71717919 Ry Harris-Foulkes estimate = -1147.71718000 Ry estimated scf accuracy < 0.00000529 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5403 PWs) bands (ev): -74.1715 -74.1715 -74.1527 -74.1527 -74.1296 -74.1296 -74.1254 -74.1254 -39.8960 -39.8960 -39.8723 -39.8723 -39.8647 -39.8647 -39.7782 -39.7782 -38.2122 -38.2122 -38.1726 -38.1726 -38.1687 -38.1687 -38.1477 -38.1477 -38.1404 -38.1404 -38.0684 -38.0684 -38.0211 -38.0211 -38.0054 -38.0054 4.7445 4.7445 8.7404 8.7404 11.4318 11.4318 12.7318 12.7318 12.7630 12.7630 14.1210 14.1210 14.1283 14.1283 14.1678 14.1678 14.3837 14.3837 14.3955 14.3955 14.8657 14.8657 14.8732 14.8732 16.2597 16.2597 16.3405 16.3405 16.5069 16.5069 16.9121 16.9121 16.9488 16.9488 17.0809 17.0809 17.1459 17.1459 17.3784 17.3784 17.8004 17.8004 17.8355 17.8355 18.4766 18.4766 20.8742 20.8742 21.1451 21.1451 21.5087 21.5087 21.5128 21.5128 21.6242 21.6242 21.6349 21.6349 22.8921 22.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1564 ( 5433 PWs) bands (ev): -74.1699 -74.1699 -74.1550 -74.1550 -74.1306 -74.1306 -74.1263 -74.1263 -39.8958 -39.8958 -39.8821 -39.8821 -39.8488 -39.8488 -39.7845 -39.7845 -38.2057 -38.2057 -38.1713 -38.1713 -38.1699 -38.1699 -38.1438 -38.1438 -38.1434 -38.1434 -38.0786 -38.0786 -38.0194 -38.0194 -38.0069 -38.0069 4.9820 4.9820 7.9957 7.9957 12.0679 12.0679 12.7962 12.7962 12.8261 12.8261 13.7610 13.7610 13.7672 13.7672 14.2057 14.2057 14.6432 14.6432 14.6612 14.6612 14.8596 14.8596 14.8653 14.8653 16.3302 16.3302 16.4300 16.4300 16.4950 16.4950 16.9325 16.9325 16.9537 16.9537 17.0790 17.0790 17.1261 17.1261 17.2505 17.2505 17.6829 17.6829 17.7032 17.7032 18.8957 18.8957 20.6438 20.6438 21.0184 21.0184 21.5667 21.5667 21.5815 21.5815 21.8318 21.8318 21.8717 21.8717 22.6938 22.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3129 ( 5451 PWs) bands (ev): -74.1655 -74.1655 -74.1598 -74.1598 -74.1294 -74.1294 -74.1288 -74.1288 -39.8937 -39.8937 -39.8898 -39.8898 -39.8251 -39.8251 -39.8015 -39.8015 -38.1910 -38.1910 -38.1782 -38.1782 -38.1623 -38.1623 -38.1525 -38.1525 -38.1285 -38.1285 -38.1033 -38.1033 -38.0153 -38.0153 -38.0104 -38.0104 5.6737 5.6737 6.7449 6.7449 12.9881 12.9881 13.0186 13.0186 13.1186 13.1186 13.3226 13.3226 13.3418 13.3418 13.9633 13.9633 14.8203 14.8203 14.8346 14.8346 14.8582 14.8582 14.8650 14.8650 16.2377 16.2377 16.6951 16.6951 16.8400 16.8400 16.8447 16.8447 16.9672 16.9672 16.9925 16.9925 17.0979 17.0979 17.1116 17.1116 17.3530 17.3530 17.3733 17.3733 19.7097 19.7097 20.1147 20.1147 21.7521 21.7521 21.8000 21.8000 22.0282 22.0282 22.0297 22.0297 22.1166 22.1167 22.8375 22.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1650-0.0000 ( 5416 PWs) bands (ev): -74.1699 -74.1699 -74.1533 -74.1533 -74.1312 -74.1312 -74.1260 -74.1260 -39.8926 -39.8926 -39.8732 -39.8732 -39.8649 -39.8649 -39.7824 -39.7824 -38.2157 -38.2157 -38.1713 -38.1713 -38.1670 -38.1670 -38.1481 -38.1481 -38.1371 -38.1371 -38.0699 -38.0699 -38.0193 -38.0193 -38.0088 -38.0088 5.0017 5.0017 8.7390 8.7390 11.6239 11.6239 12.7533 12.7533 12.9018 12.9018 13.4250 13.4250 14.2177 14.2177 14.3341 14.3341 14.4754 14.4754 14.5869 14.5869 14.6996 14.6996 14.8712 14.8712 16.1929 16.1929 16.2994 16.2994 16.4196 16.4196 16.8886 16.8886 16.9050 16.9050 16.9542 16.9542 16.9997 16.9997 17.4011 17.4011 17.6943 17.6943 17.7808 17.7808 18.3786 18.3786 19.3408 19.3408 19.7652 19.7652 20.9482 20.9482 21.1417 21.1417 22.1474 22.1474 22.3608 22.3608 23.4376 23.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1564 ( 5436 PWs) bands (ev): -74.1681 -74.1681 -74.1546 -74.1546 -74.1318 -74.1318 -74.1275 -74.1275 -39.8924 -39.8924 -39.8815 -39.8815 -39.8503 -39.8503 -39.7883 -39.7883 -38.2091 -38.2091 -38.1735 -38.1735 -38.1649 -38.1649 -38.1442 -38.1442 -38.1398 -38.1398 -38.0800 -38.0800 -38.0181 -38.0181 -38.0095 -38.0095 5.2353 5.2353 8.1118 8.1118 11.8810 11.8810 12.9561 12.9561 13.0432 13.0432 13.3280 13.3280 13.8669 13.8669 14.1254 14.1254 14.7228 14.7228 14.7315 14.7315 14.8724 14.8724 14.8848 14.8848 16.2107 16.2107 16.3158 16.3158 16.3750 16.3750 16.8919 16.8919 16.9461 16.9461 16.9569 16.9569 16.9792 16.9792 17.3048 17.3048 17.5578 17.5578 17.6620 17.6620 18.8437 18.8437 19.4868 19.4868 19.9616 19.9616 20.2790 20.2790 21.3250 21.3250 22.0665 22.0665 22.5575 22.5575 23.2781 23.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3129 ( 5428 PWs) bands (ev): -74.1637 -74.1637 -74.1587 -74.1587 -74.1306 -74.1306 -74.1285 -74.1285 -39.8909 -39.8909 -39.8875 -39.8875 -39.8276 -39.8276 -39.8049 -39.8049 -38.1938 -38.1938 -38.1808 -38.1808 -38.1577 -38.1577 -38.1484 -38.1484 -38.1289 -38.1289 -38.1044 -38.1044 -38.0150 -38.0150 -38.0118 -38.0118 5.9131 5.9131 6.9493 6.9493 12.3833 12.3833 12.9279 12.9279 13.1410 13.1410 13.4521 13.4521 13.5523 13.5523 13.9375 13.9375 14.8784 14.8784 14.8855 14.8855 14.8981 14.8981 14.9762 14.9762 16.2137 16.2137 16.4650 16.4650 16.6279 16.6279 16.7760 16.7760 16.8229 16.8229 16.8593 16.8593 17.0910 17.0910 17.1180 17.1180 17.2743 17.2743 17.3838 17.3838 19.4747 19.4747 19.7476 19.7476 20.4141 20.4141 20.5176 20.5176 21.2999 21.2999 21.3819 21.3819 22.4631 22.4631 23.4199 23.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3299-0.0000 ( 5430 PWs) bands (ev): -74.1646 -74.1646 -74.1537 -74.1537 -74.1365 -74.1365 -74.1267 -74.1267 -39.8844 -39.8844 -39.8742 -39.8742 -39.8654 -39.8654 -39.7928 -39.7928 -38.2234 -38.2234 -38.1705 -38.1705 -38.1590 -38.1590 -38.1461 -38.1461 -38.1337 -38.1337 -38.0736 -38.0736 -38.0217 -38.0217 -38.0100 -38.0100 5.7348 5.7348 8.6228 8.6228 12.0342 12.0342 12.1633 12.1633 13.1343 13.1343 13.3312 13.3312 14.1384 14.1384 14.4499 14.4499 14.4659 14.4659 14.7215 14.7215 14.8697 14.8697 15.0366 15.0366 15.9797 15.9797 16.1525 16.1525 16.2408 16.2408 16.4824 16.4824 16.7757 16.7757 16.8146 16.8146 16.9050 16.9050 17.2384 17.2384 17.4848 17.4848 17.7259 17.7259 17.7831 17.7831 18.1499 18.1499 18.2125 18.2125 20.1101 20.1101 20.8136 20.8136 22.1393 22.1393 22.2535 22.2535 24.3196 24.3196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8394 0.8394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1564 ( 5412 PWs) bands (ev): -74.1630 -74.1630 -74.1535 -74.1535 -74.1358 -74.1358 -74.1278 -74.1278 -39.8843 -39.8843 -39.8788 -39.8788 -39.8540 -39.8540 -39.7983 -39.7983 -38.2160 -38.2160 -38.1727 -38.1727 -38.1586 -38.1586 -38.1422 -38.1422 -38.1351 -38.1351 -38.0829 -38.0829 -38.0202 -38.0202 -38.0108 -38.0108 5.9548 5.9548 8.3163 8.3163 11.5004 11.5004 12.4047 12.4047 13.3712 13.3712 13.5242 13.5242 13.8975 13.8975 14.1331 14.1331 14.5855 14.5855 14.8642 14.8642 14.9808 14.9808 15.2543 15.2543 15.9081 15.9081 16.0799 16.0799 16.1940 16.1940 16.4723 16.4723 16.6593 16.6593 16.8865 16.8865 16.9032 16.9032 17.1764 17.1764 17.3694 17.3694 17.5123 17.5123 17.9735 17.9735 18.4598 18.4598 18.5929 18.5929 19.7459 19.7459 21.3966 21.3966 21.6434 21.6434 22.5452 22.5452 23.5266 23.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4102 0.4102 0.0000 0.0000 0.0000 0.0000 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 0.3129 ( 5407 PWs) bands (ev): -74.1595 -74.1595 -74.1557 -74.1557 -74.1340 -74.1340 -74.1308 -74.1308 -39.8837 -39.8837 -39.8823 -39.8823 -39.8341 -39.8341 -39.8136 -39.8136 -38.1988 -38.1988 -38.1822 -38.1822 -38.1534 -38.1534 -38.1453 -38.1453 -38.1257 -38.1257 -38.1048 -38.1048 -38.0169 -38.0169 -38.0133 -38.0133 6.5818 6.5818 7.4845 7.4845 11.5509 11.5509 12.0613 12.0613 13.5097 13.5097 13.7322 13.7322 13.7669 13.7669 13.8949 13.8949 14.8555 14.8555 14.9595 14.9595 15.0590 15.0590 15.2316 15.2316 15.9633 15.9633 16.1260 16.1260 16.2900 16.2900 16.4401 16.4401 16.4963 16.4963 16.6947 16.6947 16.9607 16.9607 17.1103 17.1103 17.1594 17.1594 17.2175 17.2175 18.2754 18.2754 18.5344 18.5344 19.3970 19.3970 20.4808 20.4808 20.5331 20.5331 21.3415 21.3415 22.7521 22.7521 24.3006 24.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4949-0.0000 ( 5392 PWs) bands (ev): -74.1580 -74.1580 -74.1527 -74.1527 -74.1412 -74.1412 -74.1265 -74.1265 -39.8793 -39.8793 -39.8706 -39.8706 -39.8658 -39.8658 -39.8029 -39.8029 -38.2291 -38.2291 -38.1703 -38.1703 -38.1477 -38.1477 -38.1404 -38.1404 -38.1373 -38.1373 -38.0775 -38.0775 -38.0282 -38.0282 -38.0061 -38.0061 6.7615 6.7615 8.1150 8.1150 11.0846 11.0846 12.8814 12.8814 13.5777 13.5777 13.7417 13.7417 13.9334 13.9334 14.2426 14.2426 14.4485 14.4485 14.9544 14.9544 15.0318 15.0318 15.3254 15.3254 15.7065 15.7065 15.9397 15.9397 16.0221 16.0221 16.1559 16.1559 16.4990 16.4990 16.8064 16.8064 16.8513 16.8513 16.8826 16.8826 17.1544 17.1544 17.2343 17.2343 17.3979 17.3979 17.7249 17.7249 17.8581 17.8581 19.4187 19.4187 20.4047 20.4047 22.1281 22.1281 22.1682 22.1682 24.5250 24.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1564 ( 5419 PWs) bands (ev): -74.1575 -74.1575 -74.1536 -74.1536 -74.1410 -74.1410 -74.1286 -74.1286 -39.8789 -39.8789 -39.8733 -39.8733 -39.8578 -39.8578 -39.8083 -39.8083 -38.2213 -38.2213 -38.1714 -38.1714 -38.1522 -38.1522 -38.1425 -38.1425 -38.1318 -38.1318 -38.0851 -38.0851 -38.0263 -38.0263 -38.0083 -38.0083 6.9478 6.9478 8.1403 8.1403 10.8852 10.8852 12.1879 12.1879 13.4260 13.4260 13.9313 13.9313 14.0559 14.0559 14.3020 14.3020 14.4663 14.4663 14.8406 14.8406 15.3197 15.3197 15.4693 15.4693 15.6256 15.6256 15.7540 15.7540 16.0216 16.0216 16.0914 16.0914 16.4188 16.4188 16.7761 16.7761 16.8316 16.8316 17.0137 17.0137 17.0513 17.0513 17.1759 17.1759 17.5254 17.5254 17.7850 17.7850 18.0772 18.0772 19.9181 19.9181 21.1155 21.1155 21.4095 21.4095 22.3871 22.3871 23.2570 23.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2093 0.2093 0.0000 0.0000 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 0.3129 ( 5402 PWs) bands (ev): -74.1553 -74.1553 -74.1538 -74.1538 -74.1376 -74.1376 -74.1327 -74.1327 -39.8774 -39.8774 -39.8755 -39.8755 -39.8410 -39.8410 -39.8224 -39.8224 -38.2016 -38.2016 -38.1811 -38.1811 -38.1531 -38.1531 -38.1479 -38.1479 -38.1197 -38.1197 -38.1025 -38.1025 -38.0206 -38.0206 -38.0137 -38.0137 7.4419 7.4419 7.9733 7.9733 10.7342 10.7342 11.2723 11.2723 13.5295 13.5295 13.9552 13.9552 13.9811 13.9811 14.0777 14.0777 14.7887 14.7887 14.9763 14.9763 15.2357 15.2357 15.2612 15.2612 15.7302 15.7302 15.8581 15.8581 15.9665 15.9665 16.1590 16.1590 16.4676 16.4676 16.7175 16.7175 16.7377 16.7377 16.8536 16.8536 17.1008 17.1008 17.1485 17.1485 17.5680 17.5680 17.6918 17.6918 18.9390 18.9390 20.1149 20.1149 20.9615 20.9615 21.5215 21.5215 23.2624 23.2624 24.2437 24.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0114 0.0114 0.0000 0.0000 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 ( 5421 PWs) bands (ev): -74.1659 -74.1659 -74.1531 -74.1531 -74.1353 -74.1353 -74.1264 -74.1264 -39.8867 -39.8867 -39.8741 -39.8741 -39.8652 -39.8652 -39.7896 -39.7896 -38.2209 -38.2209 -38.1725 -38.1725 -38.1602 -38.1602 -38.1471 -38.1471 -38.1340 -38.1340 -38.0721 -38.0721 -38.0199 -38.0199 -38.0108 -38.0108 5.4976 5.4976 8.6876 8.6876 11.9909 11.9909 12.6970 12.6970 12.7138 12.7138 13.1587 13.1587 14.2305 14.2305 14.2536 14.2536 14.6104 14.6104 14.6716 14.6716 14.8180 14.8180 14.9606 14.9606 16.0740 16.0740 16.1997 16.1997 16.2339 16.2339 16.6840 16.6840 16.8368 16.8368 16.8681 16.8681 16.8960 16.8960 17.3169 17.3169 17.4952 17.4952 17.7372 17.7372 18.2596 18.2596 18.2708 18.2708 18.3473 18.3473 20.8737 20.8737 21.0132 21.0132 21.1158 21.1158 23.2147 23.2147 23.7960 23.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7098 0.7098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1564 ( 5423 PWs) bands (ev): -74.1646 -74.1646 -74.1540 -74.1540 -74.1348 -74.1348 -74.1277 -74.1277 -39.8866 -39.8866 -39.8798 -39.8798 -39.8529 -39.8529 -39.7954 -39.7954 -38.2139 -38.2139 -38.1743 -38.1743 -38.1594 -38.1594 -38.1435 -38.1435 -38.1357 -38.1357 -38.0820 -38.0820 -38.0191 -38.0191 -38.0110 -38.0110 5.7225 5.7225 8.2780 8.2780 11.6838 11.6838 12.6825 12.6825 13.1704 13.1704 13.3205 13.3205 13.9826 13.9826 13.9960 13.9960 14.6500 14.6500 14.8769 14.8769 14.8865 14.8865 15.1646 15.1646 15.9567 15.9567 16.1482 16.1482 16.2748 16.2748 16.6183 16.6183 16.7969 16.7969 16.8484 16.8484 16.9817 16.9817 17.2787 17.2787 17.3145 17.3145 17.5784 17.5784 18.4687 18.4687 18.5392 18.5392 18.7950 18.7950 19.8577 19.8577 20.7540 20.7540 22.3972 22.3972 23.1173 23.1173 23.6722 23.6722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 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 k = 0.1429 0.2474 0.3129 ( 5418 PWs) bands (ev): -74.1606 -74.1606 -74.1567 -74.1567 -74.1330 -74.1330 -74.1305 -74.1305 -39.8858 -39.8858 -39.8840 -39.8840 -39.8322 -39.8322 -39.8110 -39.8110 -38.1975 -38.1975 -38.1822 -38.1822 -38.1539 -38.1539 -38.1458 -38.1458 -38.1271 -38.1271 -38.1048 -38.1048 -38.0177 -38.0177 -38.0116 -38.0116 6.3685 6.3685 7.3222 7.3222 11.8470 11.8470 12.3595 12.3595 13.3025 13.3025 13.5828 13.5828 13.7949 13.7949 13.8588 13.8588 14.8749 14.8749 14.9485 14.9485 14.9982 14.9982 15.1690 15.1690 16.0406 16.0406 16.1757 16.1757 16.4546 16.4546 16.5439 16.5439 16.6252 16.6252 16.6994 16.6994 17.0466 17.0466 17.0591 17.0591 17.1279 17.1279 17.3274 17.3274 18.9068 18.9068 18.9549 18.9549 19.2964 19.2964 19.4681 19.4681 20.8450 20.8450 22.2806 22.2806 23.5416 23.5416 23.7523 23.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.4124-0.0000 ( 5413 PWs) bands (ev): -74.1600 -74.1600 -74.1531 -74.1531 -74.1406 -74.1406 -74.1266 -74.1266 -39.8787 -39.8787 -39.8739 -39.8739 -39.8654 -39.8654 -39.8005 -39.8005 -38.2269 -38.2269 -38.1719 -38.1719 -38.1544 -38.1544 -38.1422 -38.1422 -38.1325 -38.1325 -38.0751 -38.0751 -38.0272 -38.0272 -38.0074 -38.0074 6.3950 6.3950 8.4141 8.4141 11.5911 11.5911 12.6457 12.6457 12.8133 12.8133 13.4106 13.4106 13.9937 13.9937 14.5783 14.5783 14.7610 14.7610 14.7773 14.7773 14.9669 14.9669 15.2221 15.2221 15.8590 15.8590 15.8774 15.8774 16.0745 16.0745 16.3797 16.3797 16.6165 16.6165 16.7697 16.7697 16.8730 16.8730 16.9701 16.9701 17.2341 17.2341 17.3086 17.3086 17.4245 17.4245 17.7624 17.7624 18.1819 18.1819 19.8815 19.8815 20.3302 20.3302 21.0196 21.0196 23.1943 23.1943 24.2093 24.2093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 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 0.1564 ( 5422 PWs) bands (ev): -74.1594 -74.1594 -74.1535 -74.1535 -74.1396 -74.1396 -74.1284 -74.1284 -39.8788 -39.8788 -39.8761 -39.8761 -39.8569 -39.8569 -39.8059 -39.8059 -38.2192 -38.2192 -38.1732 -38.1732 -38.1559 -38.1559 -38.1423 -38.1423 -38.1303 -38.1303 -38.0836 -38.0836 -38.0261 -38.0261 -38.0084 -38.0084 6.5973 6.5973 8.3230 8.3230 11.3624 11.3624 12.0547 12.0547 13.2182 13.2182 13.5443 13.5443 13.8720 13.8720 14.2420 14.2420 14.7981 14.7981 14.8913 14.8913 15.1363 15.1363 15.4342 15.4342 15.6576 15.6576 15.8567 15.8567 16.0914 16.0914 16.3061 16.3061 16.4806 16.4806 16.8359 16.8359 16.8614 16.8614 17.0102 17.0102 17.1161 17.1161 17.3126 17.3126 17.5881 17.5881 17.9313 17.9313 18.3268 18.3268 19.5952 19.5952 20.3897 20.3897 21.9314 21.9314 23.3380 23.3380 24.4850 24.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 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 0.3129 ( 5405 PWs) bands (ev): -74.1563 -74.1563 -74.1543 -74.1543 -74.1366 -74.1366 -74.1324 -74.1324 -39.8785 -39.8785 -39.8777 -39.8777 -39.8394 -39.8394 -39.8201 -39.8201 -38.2005 -38.2005 -38.1819 -38.1819 -38.1554 -38.1554 -38.1457 -38.1457 -38.1203 -38.1203 -38.1025 -38.1025 -38.0238 -38.0238 -38.0103 -38.0103 7.1559 7.1559 7.8690 7.8690 11.1952 11.1952 11.6233 11.6233 13.2041 13.2041 13.6142 13.6142 13.8863 13.8863 13.9660 13.9660 14.9139 14.9139 15.0059 15.0059 15.1833 15.1833 15.2875 15.2875 15.7641 15.7641 15.8372 15.8372 16.2265 16.2265 16.3138 16.3138 16.4170 16.4170 16.6700 16.6700 16.8450 16.8450 16.9044 16.9044 17.0958 17.0958 17.1494 17.1494 17.8658 17.8658 18.1256 18.1256 18.5645 18.5645 19.1684 19.1684 21.4010 21.4010 22.7802 22.7802 23.6945 23.6945 24.7995 24.7995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.5774-0.0000 ( 5410 PWs) bands (ev): -74.1560 -74.1560 -74.1527 -74.1527 -74.1446 -74.1446 -74.1266 -74.1266 -39.8775 -39.8775 -39.8703 -39.8703 -39.8655 -39.8655 -39.8063 -39.8063 -38.2293 -38.2293 -38.1707 -38.1707 -38.1520 -38.1520 -38.1422 -38.1422 -38.1294 -38.1294 -38.0771 -38.0771 -38.0312 -38.0312 -38.0054 -38.0054 7.2059 7.2059 7.9058 7.9058 11.0371 11.0371 13.1083 13.1083 13.2582 13.2582 13.3417 13.3417 13.6052 13.6052 14.7243 14.7243 14.7772 14.7772 14.8180 14.8180 15.1237 15.1237 15.4480 15.4480 15.7199 15.7199 15.8982 15.8982 16.0057 16.0057 16.0227 16.0227 16.4513 16.4513 16.6986 16.6986 16.7346 16.7346 16.9266 16.9266 16.9700 16.9700 17.0918 17.0918 17.1722 17.1722 17.7931 17.7931 18.1113 18.1113 19.4196 19.4196 20.0095 20.0095 21.0007 21.0007 23.0925 23.0925 24.0171 24.0171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.5774 0.1564 ( 5398 PWs) bands (ev): -74.1549 -74.1549 -74.1531 -74.1531 -74.1426 -74.1426 -74.1284 -74.1284 -39.8764 -39.8764 -39.8717 -39.8717 -39.8589 -39.8589 -39.8113 -39.8113 -38.2213 -38.2213 -38.1714 -38.1714 -38.1554 -38.1554 -38.1432 -38.1432 -38.1259 -38.1259 -38.0842 -38.0842 -38.0298 -38.0298 -38.0069 -38.0069 7.3670 7.3670 7.9945 7.9945 10.9406 10.9406 12.2908 12.2908 12.8224 12.8224 13.7878 13.7878 13.8578 13.8578 14.3537 14.3537 14.7701 14.7701 14.9333 14.9333 15.4041 15.4041 15.5006 15.5006 15.6620 15.6620 15.6868 15.6868 15.9589 15.9589 16.0533 16.0533 16.4226 16.4226 16.7432 16.7432 16.7856 16.7856 16.9020 16.9020 17.0403 17.0403 17.0620 17.0620 17.4067 17.4067 17.6740 17.6740 18.0982 18.0982 19.7904 19.7904 20.2415 20.2415 21.5388 21.5388 23.2977 23.2977 24.3460 24.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.5774 0.3129 ( 5395 PWs) bands (ev): -74.1536 -74.1536 -74.1533 -74.1533 -74.1386 -74.1386 -74.1331 -74.1331 -39.8749 -39.8749 -39.8733 -39.8733 -39.8434 -39.8434 -39.8252 -39.8252 -38.2014 -38.2014 -38.1808 -38.1808 -38.1591 -38.1591 -38.1450 -38.1450 -38.1162 -38.1162 -38.1008 -38.1008 -38.0269 -38.0269 -38.0098 -38.0098 7.7613 7.7613 8.0573 8.0573 10.7911 10.7911 11.2630 11.2630 12.9747 12.9747 13.5507 13.5507 13.9978 13.9978 14.0575 14.0575 14.9529 14.9529 15.0182 15.0182 15.3167 15.3167 15.3674 15.3674 15.6436 15.6436 15.6691 15.6691 16.0554 16.0554 16.0895 16.0895 16.5784 16.5784 16.6780 16.6780 16.7417 16.7417 16.9128 16.9128 17.0577 17.0577 17.1001 17.1001 17.5131 17.5131 17.5290 17.5290 18.4741 18.4741 19.1263 19.1263 21.8024 21.8024 22.8526 22.8526 23.9148 23.9148 24.2460 24.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3959 0.3959 0.1692 0.1692 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 ( 5440 PWs) bands (ev): -74.1553 -74.1553 -74.1536 -74.1536 -74.1464 -74.1464 -74.1271 -74.1271 -39.8747 -39.8747 -39.8728 -39.8728 -39.8652 -39.8652 -39.8080 -39.8080 -38.2286 -38.2286 -38.1697 -38.1697 -38.1593 -38.1593 -38.1420 -38.1420 -38.1245 -38.1245 -38.0755 -38.0755 -38.0334 -38.0334 -38.0054 -38.0054 7.2676 7.2676 8.0353 8.0353 11.1783 11.1783 12.5085 12.5085 12.9977 12.9977 13.3514 13.3514 13.8547 13.8547 14.3591 14.3591 14.8968 14.8968 15.1832 15.1832 15.3061 15.3061 15.3995 15.3995 15.7626 15.7626 15.8632 15.8632 15.9975 15.9975 16.2380 16.2380 16.3729 16.3729 16.6037 16.6037 16.6484 16.6484 16.8375 16.8375 16.9731 16.9731 17.0119 17.0119 17.1125 17.1125 17.7785 17.7785 18.5710 18.5710 19.5017 19.5017 19.7413 19.7413 19.9495 19.9495 23.6480 23.6480 25.3771 25.3771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.4949 0.1564 ( 5398 PWs) bands (ev): -74.1540 -74.1540 -74.1527 -74.1527 -74.1439 -74.1439 -74.1283 -74.1283 -39.8739 -39.8739 -39.8725 -39.8725 -39.8595 -39.8595 -39.8128 -39.8128 -38.2205 -38.2205 -38.1707 -38.1707 -38.1615 -38.1615 -38.1421 -38.1421 -38.1219 -38.1219 -38.0829 -38.0829 -38.0325 -38.0325 -38.0061 -38.0061 7.4295 7.4295 8.1040 8.1040 11.3406 11.3406 11.8983 11.8983 12.5465 12.5465 13.5557 13.5557 13.9510 13.9510 14.0536 14.0536 14.9304 14.9304 15.1724 15.1724 15.3418 15.3418 15.4167 15.4167 15.7365 15.7365 15.7788 15.7788 15.9610 15.9610 16.2070 16.2070 16.3981 16.3981 16.6402 16.6402 16.7911 16.7911 16.9460 16.9460 17.0009 17.0009 17.0491 17.0491 17.2103 17.2103 17.7007 17.7007 18.4072 18.4072 18.8455 18.8455 20.5444 20.5444 21.3297 21.3297 24.3908 24.3908 25.6252 25.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.4949 0.3129 ( 5398 PWs) bands (ev): -74.1533 -74.1533 -74.1527 -74.1527 -74.1396 -74.1396 -74.1332 -74.1332 -39.8733 -39.8733 -39.8727 -39.8727 -39.8445 -39.8445 -39.8266 -39.8266 -38.2008 -38.2008 -38.1805 -38.1805 -38.1639 -38.1639 -38.1425 -38.1425 -38.1140 -38.1140 -38.0996 -38.0996 -38.0312 -38.0312 -38.0076 -38.0076 7.8239 7.8239 8.1285 8.1285 11.2922 11.2922 11.4019 11.4019 12.2958 12.2958 12.9928 12.9928 14.0127 14.0127 14.0322 14.0322 15.0255 15.0255 15.1237 15.1237 15.2821 15.2821 15.3284 15.3284 15.6549 15.6549 15.7136 15.7136 16.0324 16.0324 16.1705 16.1705 16.6024 16.6024 16.7845 16.7845 16.7997 16.7997 16.9345 16.9345 17.0210 17.0210 17.0776 17.0776 17.4283 17.4283 17.6002 17.6002 18.2767 18.2767 18.4378 18.4378 22.4224 22.4224 23.4252 23.4252 24.9221 24.9221 25.5746 25.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0011 0.0011 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 17.5073 ev ! total energy = -1147.71717964 Ry Harris-Foulkes estimate = -1147.71717964 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -641.56146134 Ry hartree contribution = 367.88502566 Ry xc contribution = -130.04287557 Ry ewald contribution = -743.99756099 Ry smearing contrib. (-TS) = -0.00030741 Ry convergence has been achieved in 10 iterations Writing output data file Co2Ge.save init_run : 1.58s CPU 1.65s WALL ( 1 calls) electrons : 47.85s CPU 49.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.42s CPU 1.46s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.53s CPU 42.88s WALL ( 10 calls) sum_band : 5.87s CPU 5.94s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.40s CPU 0.42s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 504 calls) cegterg : 39.82s CPU 40.28s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.09s WALL ( 240 calls) addusdens : 0.04s CPU 0.03s WALL ( 10 calls) Called by *egterg: h_psi : 27.12s CPU 27.40s WALL ( 777 calls) s_psi : 0.85s CPU 0.83s WALL ( 777 calls) g_psi : 0.04s CPU 0.06s WALL ( 513 calls) cdiaghg : 8.51s CPU 8.57s WALL ( 753 calls) cegterg:over : 1.62s CPU 1.66s WALL ( 513 calls) cegterg:upda : 1.03s CPU 1.06s WALL ( 513 calls) cegterg:last : 0.55s CPU 0.54s WALL ( 240 calls) cdiaghg:chol : 0.51s CPU 0.51s WALL ( 753 calls) cdiaghg:inve : 0.37s CPU 0.37s WALL ( 753 calls) cdiaghg:para : 0.62s CPU 0.61s WALL ( 1506 calls) Called by h_psi: h_psi:vloc : 23.17s CPU 23.44s WALL ( 777 calls) h_psi:vnl : 3.85s CPU 3.85s WALL ( 777 calls) add_vuspsi : 2.03s CPU 2.04s WALL ( 777 calls) General routines calbec : 2.51s CPU 2.52s WALL ( 1017 calls) fft : 0.04s CPU 0.05s WALL ( 205 calls) fftw : 26.50s CPU 26.76s WALL ( 261196 calls) Parallel routines fft_scatter : 8.68s CPU 8.76s WALL ( 261401 calls) PWSCF : 51.98s CPU 56.77s WALL This run was terminated on: 17: 9:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=