Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:59:53 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 44 44 12 1756 1756 256 Max 45 45 13 1761 1761 261 Sum 1615 1615 439 63281 63281 9253 bravais-lattice index = 14 lattice parameter (alat) = 8.5227 a.u. unit-cell volume = 653.7970 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 8.522664 celldm(2)= 1.000000 celldm(3)= 1.219512 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 1.219512 ) 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 0.820000 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 ) ( -0.6097561 ) 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 0.1640000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3280000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1640000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3280000), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1640000), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3280000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1640000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3280000), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1640000), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3280000), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1640000), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3280000), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1640000), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3280000), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1640000), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3280000), 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: 63281 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 440, 88) NL pseudopotentials 0.68 Mb ( 220, 204) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1759) G-vector shells 0.01 Mb ( 859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 440, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.55 Mb ( 204, 2, 88) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 73.54683, renormalised to 74.00000 Starting wfc are 36 randomized atomic wfcs + 52 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 5.8 total cpu time spent up to now is 25.6 secs total energy = -803.54971128 Ry Harris-Foulkes estimate = -803.83989766 Ry estimated scf accuracy < 0.39306272 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 5.8 total cpu time spent up to now is 36.2 secs total energy = -803.49648545 Ry Harris-Foulkes estimate = -803.80838134 Ry estimated scf accuracy < 0.68884031 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 6.5 total cpu time spent up to now is 46.7 secs total energy = -803.52278209 Ry Harris-Foulkes estimate = -803.92295854 Ry estimated scf accuracy < 2.27603478 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 6.2 total cpu time spent up to now is 55.6 secs total energy = -803.70646232 Ry Harris-Foulkes estimate = -803.71364915 Ry estimated scf accuracy < 0.01671169 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 4.7 total cpu time spent up to now is 63.1 secs total energy = -803.71006706 Ry Harris-Foulkes estimate = -803.71048967 Ry estimated scf accuracy < 0.00103295 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 5.6 total cpu time spent up to now is 71.4 secs total energy = -803.71032454 Ry Harris-Foulkes estimate = -803.71033430 Ry estimated scf accuracy < 0.00006092 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-08, avg # of iterations = 4.8 total cpu time spent up to now is 78.2 secs total energy = -803.71033044 Ry Harris-Foulkes estimate = -803.71033420 Ry estimated scf accuracy < 0.00001646 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 4.7 total cpu time spent up to now is 85.0 secs total energy = -803.71033297 Ry Harris-Foulkes estimate = -803.71033302 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 5.7 total cpu time spent up to now is 94.8 secs total energy = -803.71033311 Ry Harris-Foulkes estimate = -803.71033313 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.9 total cpu time spent up to now is 101.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7877 PWs) bands (ev): -43.2039 -43.2039 -43.1739 -43.1739 -43.0697 -43.0697 -43.0192 -43.0192 -19.9505 -19.9505 -19.9088 -19.9088 -19.8722 -19.8722 -19.6679 -19.6679 -19.3343 -19.3343 -19.2837 -19.2837 -19.2623 -19.2623 -19.2552 -19.2552 -19.2201 -19.2201 -19.0783 -19.0783 -19.0183 -19.0183 -18.8734 -18.8734 -0.8803 -0.8803 -0.8594 -0.8594 -0.8516 -0.8516 -0.8453 -0.8453 -0.4280 -0.4280 -0.4126 -0.4126 -0.4025 -0.4025 -0.3993 -0.3993 -0.3941 -0.3941 -0.3659 -0.3659 4.7142 4.7142 7.8681 7.8681 10.2885 10.2885 10.9323 10.9323 10.9719 10.9719 12.2504 12.2504 12.3577 12.3577 12.4002 12.4002 12.5922 12.5922 12.5938 12.5938 12.9207 12.9207 12.9338 12.9338 14.8839 14.8839 14.9086 14.9086 15.2308 15.2308 15.9748 15.9763 15.9932 15.9971 15.9989 16.0004 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 k = 0.0000 0.0000 0.1640 ( 7889 PWs) bands (ev): -43.2003 -43.2003 -43.1761 -43.1761 -43.0656 -43.0656 -43.0247 -43.0247 -19.9479 -19.9479 -19.9209 -19.9209 -19.8324 -19.8324 -19.6760 -19.6760 -19.3250 -19.3250 -19.2969 -19.2969 -19.2682 -19.2682 -19.2341 -19.2341 -19.2178 -19.2178 -19.0695 -19.0695 -19.0224 -19.0224 -18.9183 -18.9183 -0.8750 -0.8750 -0.8580 -0.8580 -0.8517 -0.8517 -0.8466 -0.8466 -0.4234 -0.4234 -0.4076 -0.4076 -0.4063 -0.4063 -0.3945 -0.3945 -0.3935 -0.3935 -0.3698 -0.3698 4.9254 4.9254 7.3824 7.3824 10.6422 10.6422 10.9928 10.9928 11.0321 11.0321 11.9432 11.9432 11.9789 11.9789 12.3790 12.3790 12.9188 12.9188 12.9261 12.9262 12.9528 12.9528 12.9631 12.9631 14.7850 14.7850 15.0612 15.0612 15.0850 15.0850 15.8458 15.8458 15.9547 15.9547 15.9600 15.9600 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 k = 0.0000 0.0000 0.3280 ( 7866 PWs) bands (ev): -43.1916 -43.1916 -43.1824 -43.1824 -43.0543 -43.0543 -43.0386 -43.0386 -19.9410 -19.9410 -19.9321 -19.9321 -19.7617 -19.7617 -19.7049 -19.7049 -19.2998 -19.2998 -19.2974 -19.2974 -19.2832 -19.2832 -19.2658 -19.2658 -19.1388 -19.1388 -19.0514 -19.0514 -19.0341 -19.0341 -19.0262 -19.0262 -0.8637 -0.8637 -0.8547 -0.8547 -0.8543 -0.8543 -0.8500 -0.8500 -0.4151 -0.4151 -0.4099 -0.4099 -0.3949 -0.3949 -0.3916 -0.3916 -0.3908 -0.3908 -0.3805 -0.3805 5.5304 5.5304 6.4277 6.4277 11.1727 11.1727 11.2165 11.2165 11.4243 11.4243 11.4953 11.4953 11.5353 11.5353 12.2416 12.2416 13.0430 13.0430 13.0481 13.0481 13.0916 13.0916 13.0947 13.0947 14.4627 14.4627 15.1674 15.1674 15.4985 15.4985 15.5121 15.5121 15.8582 15.8582 15.8631 15.8631 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 k = 0.0000 0.1650-0.0000 ( 7877 PWs) bands (ev): -43.2002 -43.2002 -43.1741 -43.1741 -43.0732 -43.0732 -43.0191 -43.0191 -19.9438 -19.9438 -19.9158 -19.9158 -19.8756 -19.8756 -19.6808 -19.6808 -19.3353 -19.3353 -19.2757 -19.2757 -19.2658 -19.2658 -19.2623 -19.2623 -19.1982 -19.1982 -19.0721 -19.0721 -19.0279 -19.0279 -18.8749 -18.8749 -0.8782 -0.8782 -0.8599 -0.8599 -0.8527 -0.8527 -0.8479 -0.8479 -0.4262 -0.4262 -0.4121 -0.4121 -0.4048 -0.4048 -0.3972 -0.3972 -0.3969 -0.3969 -0.3685 -0.3685 4.9226 4.9226 7.7997 7.7997 10.4257 10.4257 11.0627 11.0627 11.1111 11.1111 11.5569 11.5569 12.4536 12.4536 12.5427 12.5427 12.6799 12.6799 12.6902 12.6902 12.8969 12.8969 12.9341 12.9341 14.7945 14.7945 14.8513 14.8513 15.1040 15.1040 15.6841 15.6841 15.7180 15.7180 15.8746 15.8746 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 k = 0.0000 0.1650 0.1640 ( 7888 PWs) bands (ev): -43.1969 -43.1969 -43.1759 -43.1759 -43.0689 -43.0689 -43.0250 -43.0250 -19.9419 -19.9419 -19.9239 -19.9239 -19.8393 -19.8393 -19.6886 -19.6886 -19.3278 -19.3278 -19.2937 -19.2937 -19.2669 -19.2669 -19.2388 -19.2388 -19.1973 -19.1973 -19.0645 -19.0645 -19.0318 -19.0318 -18.9182 -18.9182 -0.8734 -0.8734 -0.8586 -0.8586 -0.8529 -0.8529 -0.8484 -0.8484 -0.4219 -0.4219 -0.4087 -0.4087 -0.4057 -0.4057 -0.3961 -0.3961 -0.3939 -0.3939 -0.3719 -0.3719 5.1294 5.1294 7.4274 7.4274 10.3680 10.3680 11.1544 11.1544 11.3983 11.3983 11.5075 11.5075 12.0571 12.0571 12.3079 12.3079 12.8255 12.8255 12.9486 12.9486 13.0242 13.0242 13.1845 13.1845 14.7006 14.7006 14.8831 14.8831 14.9524 14.9524 15.6425 15.6425 15.7218 15.7218 15.9004 15.9006 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 k = 0.0000 0.1650 0.3280 ( 7891 PWs) bands (ev): -43.1893 -43.1893 -43.1813 -43.1813 -43.0566 -43.0566 -43.0397 -43.0397 -19.9371 -19.9371 -19.9313 -19.9313 -19.7712 -19.7712 -19.7162 -19.7162 -19.3115 -19.3115 -19.2998 -19.2998 -19.2706 -19.2706 -19.2513 -19.2513 -19.1383 -19.1383 -19.0533 -19.0533 -19.0464 -19.0464 -19.0129 -19.0129 -0.8635 -0.8635 -0.8567 -0.8567 -0.8541 -0.8541 -0.8504 -0.8504 -0.4146 -0.4146 -0.4103 -0.4103 -0.3961 -0.3961 -0.3934 -0.3934 -0.3906 -0.3906 -0.3813 -0.3813 5.7186 5.7186 6.5760 6.5760 10.6399 10.6399 11.1298 11.1298 11.3259 11.3259 11.6284 11.6284 11.8537 11.8537 12.1955 12.1955 13.0663 13.0663 13.0738 13.0738 13.1576 13.1576 13.2661 13.2661 14.5460 14.5460 14.9536 14.9536 15.3005 15.3005 15.4399 15.4399 15.5923 15.5923 15.6271 15.6271 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 k = 0.0000 0.3299-0.0000 ( 7893 PWs) bands (ev): -43.1907 -43.1907 -43.1745 -43.1745 -43.0822 -43.0822 -43.0191 -43.0191 -19.9367 -19.9367 -19.9194 -19.9194 -19.8837 -19.8837 -19.7128 -19.7128 -19.3414 -19.3414 -19.2723 -19.2723 -19.2634 -19.2634 -19.2479 -19.2479 -19.1698 -19.1698 -19.0672 -19.0672 -19.0439 -19.0439 -18.8773 -18.8773 -0.8734 -0.8734 -0.8610 -0.8610 -0.8561 -0.8561 -0.8533 -0.8533 -0.4225 -0.4225 -0.4139 -0.4139 -0.4061 -0.4061 -0.4020 -0.4020 -0.3946 -0.3946 -0.3740 -0.3740 5.5074 5.5074 7.5991 7.5991 10.4468 10.4468 10.8103 10.8103 11.4467 11.4467 11.5174 11.5174 12.3711 12.3711 12.5682 12.5682 12.6002 12.6002 12.9581 12.9581 12.9808 12.9808 13.2794 13.2794 14.5294 14.5294 14.6773 14.6773 14.7225 14.7225 15.0882 15.0882 15.4742 15.4742 15.6791 15.6791 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 k = 0.0000 0.3299 0.1640 ( 7914 PWs) bands (ev): -43.1885 -43.1885 -43.1756 -43.1756 -43.0768 -43.0768 -43.0256 -43.0256 -19.9349 -19.9349 -19.9213 -19.9213 -19.8545 -19.8545 -19.7190 -19.7190 -19.3342 -19.3342 -19.2866 -19.2866 -19.2648 -19.2648 -19.2302 -19.2302 -19.1671 -19.1671 -19.0622 -19.0622 -19.0472 -19.0472 -18.9181 -18.9181 -0.8698 -0.8698 -0.8598 -0.8598 -0.8566 -0.8566 -0.8520 -0.8520 -0.4192 -0.4192 -0.4109 -0.4109 -0.4051 -0.4051 -0.4013 -0.4013 -0.3928 -0.3928 -0.3764 -0.3764 5.6998 5.6998 7.4699 7.4699 10.0824 10.0824 10.7138 10.7138 11.5501 11.5501 11.9148 11.9148 12.0869 12.0869 12.2879 12.2879 12.7187 12.7187 12.9651 12.9651 13.2669 13.2669 13.5723 13.5723 14.3619 14.3619 14.6232 14.6232 14.6422 14.6422 15.1319 15.1319 15.2354 15.2354 15.7808 15.7820 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 0.0024 0.0024 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 0.3280 ( 7908 PWs) bands (ev): -43.1836 -43.1836 -43.1787 -43.1787 -43.0620 -43.0620 -43.0423 -43.0423 -19.9304 -19.9304 -19.9253 -19.9253 -19.7928 -19.7928 -19.7428 -19.7428 -19.3182 -19.3182 -19.3025 -19.3025 -19.2556 -19.2556 -19.2340 -19.2340 -19.1273 -19.1273 -19.0669 -19.0669 -19.0464 -19.0464 -19.0051 -19.0051 -0.8633 -0.8633 -0.8596 -0.8596 -0.8549 -0.8549 -0.8515 -0.8515 -0.4137 -0.4137 -0.4105 -0.4105 -0.3999 -0.3999 -0.3968 -0.3968 -0.3902 -0.3902 -0.3828 -0.3828 6.2360 6.2360 6.9501 6.9501 9.9953 9.9953 10.4097 10.4097 11.6725 11.6725 11.9122 11.9122 11.9804 11.9804 12.1807 12.1807 13.0468 13.0468 13.1374 13.1374 13.3329 13.3329 13.5471 13.5471 14.3773 14.3773 14.5564 14.5564 14.8911 14.8911 15.0785 15.0785 15.1911 15.1911 15.4751 15.4751 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 0.0153 0.0153 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 ( 7931 PWs) bands (ev): -43.1810 -43.1810 -43.1757 -43.1757 -43.0906 -43.0906 -43.0190 -43.0190 -19.9461 -19.9461 -19.9002 -19.9002 -19.8910 -19.8910 -19.7436 -19.7436 -19.3463 -19.3463 -19.2716 -19.2716 -19.2649 -19.2649 -19.2181 -19.2181 -19.1567 -19.1567 -19.0863 -19.0863 -19.0384 -19.0384 -18.8785 -18.8785 -0.8689 -0.8689 -0.8643 -0.8643 -0.8580 -0.8580 -0.8571 -0.8571 -0.4200 -0.4200 -0.4160 -0.4160 -0.4106 -0.4106 -0.4037 -0.4037 -0.3900 -0.3900 -0.3787 -0.3787 6.3018 6.3018 7.2065 7.2065 9.6167 9.6167 11.3117 11.3117 11.8315 11.8315 12.0627 12.0627 12.0766 12.0766 12.4438 12.4438 12.5175 12.5175 13.1366 13.1366 13.2877 13.2877 13.5510 13.5510 14.1998 14.1998 14.3831 14.3831 14.4632 14.4632 14.5451 14.5451 15.2002 15.2002 15.6012 15.6012 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 0.0115 0.0115 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 0.1640 ( 7902 PWs) bands (ev): -43.1802 -43.1802 -43.1759 -43.1759 -43.0841 -43.0841 -43.0261 -43.0261 -19.9395 -19.9395 -19.9043 -19.9043 -19.8667 -19.8667 -19.7475 -19.7475 -19.3382 -19.3382 -19.2848 -19.2848 -19.2608 -19.2608 -19.2156 -19.2156 -19.1462 -19.1462 -19.0810 -19.0810 -19.0437 -19.0437 -18.9179 -18.9179 -0.8670 -0.8670 -0.8619 -0.8619 -0.8588 -0.8588 -0.8547 -0.8547 -0.4182 -0.4182 -0.4103 -0.4103 -0.4089 -0.4089 -0.4042 -0.4042 -0.3905 -0.3905 -0.3796 -0.3796 6.4637 6.4637 7.2729 7.2729 9.5408 9.5408 10.6584 10.6584 11.6846 11.6846 12.0603 12.0603 12.3538 12.3538 12.3909 12.3909 12.6818 12.6818 12.9947 12.9947 13.6426 13.6426 13.7360 13.7360 13.9706 13.9706 14.1684 14.1684 14.4982 14.4982 14.6591 14.6591 15.0749 15.0749 15.6163 15.6163 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 k = 0.0000 0.4949 0.3280 ( 7900 PWs) bands (ev): -43.1784 -43.1784 -43.1769 -43.1769 -43.0667 -43.0667 -43.0445 -43.0445 -19.9274 -19.9274 -19.9147 -19.9147 -19.8108 -19.8108 -19.7661 -19.7661 -19.3194 -19.3194 -19.3020 -19.3020 -19.2495 -19.2495 -19.2269 -19.2269 -19.1077 -19.1077 -19.0708 -19.0708 -19.0536 -19.0536 -19.0042 -19.0042 -0.8639 -0.8639 -0.8615 -0.8615 -0.8551 -0.8551 -0.8527 -0.8527 -0.4132 -0.4132 -0.4092 -0.4092 -0.4041 -0.4041 -0.4004 -0.4004 -0.3898 -0.3898 -0.3833 -0.3833 6.8787 6.8787 7.2569 7.2569 9.4459 9.4459 9.8716 9.8716 11.7520 11.7520 12.0682 12.0682 12.1739 12.1739 12.2520 12.2520 13.0030 13.0030 13.1769 13.1769 13.5414 13.5414 13.5447 13.5447 14.0916 14.0916 14.3013 14.3013 14.4874 14.4874 14.8805 14.8805 15.1556 15.1556 15.3632 15.3632 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 0.0231 0.0231 0.0181 0.0181 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 ( 7872 PWs) bands (ev): -43.1935 -43.1935 -43.1743 -43.1743 -43.0796 -43.0796 -43.0191 -43.0191 -19.9323 -19.9323 -19.9257 -19.9257 -19.8813 -19.8813 -19.7034 -19.7034 -19.3399 -19.3399 -19.2759 -19.2759 -19.2590 -19.2590 -19.2559 -19.2559 -19.1761 -19.1761 -19.0659 -19.0659 -19.0416 -19.0416 -18.8769 -18.8769 -0.8749 -0.8749 -0.8605 -0.8605 -0.8551 -0.8551 -0.8519 -0.8519 -0.4238 -0.4238 -0.4130 -0.4130 -0.4043 -0.4043 -0.4021 -0.4021 -0.3953 -0.3953 -0.3725 -0.3725 5.3196 5.3196 7.6730 7.6730 10.6900 10.6900 10.9126 10.9126 11.1555 11.1555 11.3391 11.3391 12.4104 12.4104 12.4566 12.4566 12.8381 12.8381 12.8561 12.8561 12.8920 12.8920 13.1749 13.1749 14.6589 14.6589 14.6921 14.6921 14.7841 14.7841 15.4143 15.4143 15.5026 15.5026 15.7455 15.7456 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 k = 0.1429 0.2474 0.1640 ( 7887 PWs) bands (ev): -43.1910 -43.1910 -43.1756 -43.1756 -43.0745 -43.0745 -43.0254 -43.0254 -19.9317 -19.9317 -19.9278 -19.9278 -19.8503 -19.8503 -19.7100 -19.7100 -19.3336 -19.3336 -19.2850 -19.2850 -19.2685 -19.2685 -19.2333 -19.2333 -19.1743 -19.1743 -19.0617 -19.0617 -19.0436 -19.0436 -18.9182 -18.9182 -0.8708 -0.8708 -0.8595 -0.8595 -0.8555 -0.8555 -0.8511 -0.8511 -0.4199 -0.4199 -0.4108 -0.4108 -0.4039 -0.4039 -0.4006 -0.4006 -0.3932 -0.3932 -0.3752 -0.3752 5.5171 5.5171 7.4743 7.4743 10.2140 10.2140 10.9234 10.9234 11.3601 11.3601 11.7297 11.7297 12.1561 12.1561 12.1888 12.1888 12.8001 12.8001 12.9715 12.9715 13.1625 13.1625 13.4859 13.4859 14.4294 14.4294 14.6159 14.6159 14.8513 14.8513 15.2898 15.2898 15.4328 15.4328 15.7868 15.7868 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 0.5829 0.5829 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 0.3280 ( 7896 PWs) bands (ev): -43.1852 -43.1852 -43.1794 -43.1794 -43.0604 -43.0604 -43.0416 -43.0416 -19.9305 -19.9305 -19.9292 -19.9292 -19.7869 -19.7869 -19.7348 -19.7348 -19.3215 -19.3215 -19.2949 -19.2949 -19.2611 -19.2611 -19.2385 -19.2385 -19.1313 -19.1313 -19.0660 -19.0660 -19.0443 -19.0443 -19.0062 -19.0062 -0.8633 -0.8633 -0.8589 -0.8589 -0.8547 -0.8547 -0.8512 -0.8512 -0.4138 -0.4138 -0.4108 -0.4108 -0.3983 -0.3983 -0.3960 -0.3960 -0.3904 -0.3904 -0.3826 -0.3826 6.0724 6.0724 6.8394 6.8394 10.2034 10.2034 10.6428 10.6428 11.4894 11.4894 11.7542 11.7542 12.0903 12.0903 12.1038 12.1038 13.0749 13.0749 13.1278 13.1278 13.2714 13.2714 13.4829 13.4829 14.4424 14.4424 14.6452 14.6452 15.0232 15.0232 15.2777 15.2777 15.3087 15.3087 15.4207 15.4207 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 0.6351 0.6351 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 ( 7901 PWs) bands (ev): -43.1838 -43.1838 -43.1749 -43.1749 -43.0886 -43.0886 -43.0190 -43.0190 -19.9375 -19.9375 -19.9137 -19.9137 -19.8879 -19.8879 -19.7355 -19.7355 -19.3451 -19.3451 -19.2866 -19.2866 -19.2519 -19.2519 -19.2248 -19.2248 -19.1571 -19.1571 -19.0810 -19.0810 -19.0404 -19.0404 -18.8789 -18.8789 -0.8711 -0.8711 -0.8622 -0.8622 -0.8587 -0.8587 -0.8554 -0.8554 -0.4225 -0.4225 -0.4143 -0.4143 -0.4089 -0.4089 -0.4027 -0.4027 -0.3923 -0.3923 -0.3770 -0.3770 6.0186 6.0186 7.4164 7.4164 10.0440 10.0440 11.1631 11.1631 11.1866 11.1866 11.5893 11.5893 12.2600 12.2600 12.8043 12.8043 12.8574 12.8574 12.9982 12.9982 13.1544 13.1544 13.4318 13.4318 14.3399 14.3399 14.3510 14.3510 14.5276 14.5276 14.9616 14.9616 15.2648 15.2648 15.5879 15.5879 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 0.9867 0.9867 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 0.1640 ( 7910 PWs) bands (ev): -43.1825 -43.1825 -43.1755 -43.1755 -43.0824 -43.0824 -43.0260 -43.0260 -19.9334 -19.9334 -19.9148 -19.9148 -19.8635 -19.8635 -19.7399 -19.7399 -19.3388 -19.3388 -19.2841 -19.2841 -19.2631 -19.2631 -19.2176 -19.2176 -19.1498 -19.1498 -19.0801 -19.0801 -19.0410 -19.0410 -18.9186 -18.9186 -0.8682 -0.8682 -0.8613 -0.8613 -0.8581 -0.8581 -0.8539 -0.8539 -0.4187 -0.4187 -0.4122 -0.4122 -0.4068 -0.4068 -0.4026 -0.4026 -0.3915 -0.3915 -0.3790 -0.3790 6.1947 6.1947 7.4167 7.4167 9.9597 9.9597 10.4860 10.4860 11.4466 11.4466 11.8272 11.8272 12.0903 12.0903 12.4768 12.4768 12.9467 12.9467 13.0581 13.0581 13.4285 13.4285 13.7035 13.7035 14.0934 14.0934 14.2457 14.2457 14.6353 14.6353 14.9349 14.9349 15.0785 15.0785 15.5740 15.5740 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 0.9896 0.9896 0.0000 0.0000 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 0.3280 ( 7907 PWs) bands (ev): -43.1798 -43.1798 -43.1771 -43.1771 -43.0656 -43.0656 -43.0440 -43.0440 -19.9269 -19.9269 -19.9196 -19.9196 -19.8077 -19.8077 -19.7585 -19.7585 -19.3279 -19.3279 -19.2854 -19.2854 -19.2578 -19.2578 -19.2280 -19.2280 -19.1144 -19.1144 -19.0789 -19.0789 -19.0425 -19.0425 -19.0042 -19.0042 -0.8640 -0.8640 -0.8608 -0.8608 -0.8550 -0.8550 -0.8524 -0.8524 -0.4129 -0.4129 -0.4106 -0.4106 -0.4023 -0.4023 -0.3989 -0.3989 -0.3905 -0.3905 -0.3837 -0.3837 6.6666 6.6666 7.2005 7.2005 9.7729 9.7729 10.0941 10.0941 11.4414 11.4414 11.7896 11.7896 12.0972 12.0972 12.2472 12.2472 13.1483 13.1483 13.1992 13.1992 13.4646 13.4646 13.6109 13.6109 14.1255 14.1255 14.2512 14.2512 14.8001 14.8001 14.9891 14.9891 15.1169 15.1169 15.4089 15.4089 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 0.8700 0.8700 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 k = 0.1429 0.5774-0.0000 ( 7914 PWs) bands (ev): -43.1776 -43.1776 -43.1764 -43.1764 -43.0933 -43.0933 -43.0190 -43.0190 -19.9421 -19.9421 -19.9048 -19.9048 -19.8891 -19.8891 -19.7524 -19.7524 -19.3463 -19.3463 -19.2918 -19.2918 -19.2486 -19.2486 -19.2059 -19.2059 -19.1523 -19.1523 -19.0943 -19.0943 -19.0357 -19.0357 -18.8797 -18.8797 -0.8695 -0.8695 -0.8642 -0.8642 -0.8598 -0.8598 -0.8562 -0.8562 -0.4225 -0.4225 -0.4146 -0.4146 -0.4120 -0.4120 -0.4029 -0.4029 -0.3894 -0.3894 -0.3793 -0.3793 6.6317 6.6317 7.0573 7.0573 9.5838 9.5838 11.3489 11.3489 11.5782 11.5782 11.5992 11.5992 11.9956 11.9956 12.8347 12.8347 13.0071 13.0071 13.0336 13.0336 13.3077 13.3077 13.6241 13.6241 14.2030 14.2030 14.3472 14.3472 14.4288 14.4288 14.5307 14.5307 15.1791 15.1791 15.4397 15.4397 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 0.0001 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 k = 0.1429 0.5774 0.1640 ( 7893 PWs) bands (ev): -43.1773 -43.1773 -43.1764 -43.1764 -43.0864 -43.0864 -43.0262 -43.0262 -19.9354 -19.9354 -19.9056 -19.9056 -19.8694 -19.8694 -19.7550 -19.7550 -19.3399 -19.3399 -19.2890 -19.2890 -19.2560 -19.2560 -19.2085 -19.2085 -19.1388 -19.1388 -19.0933 -19.0933 -19.0378 -19.0378 -18.9189 -18.9189 -0.8675 -0.8675 -0.8625 -0.8625 -0.8588 -0.8588 -0.8549 -0.8549 -0.4186 -0.4186 -0.4124 -0.4124 -0.4090 -0.4090 -0.4031 -0.4031 -0.3900 -0.3900 -0.3805 -0.3805 6.7727 6.7727 7.1619 7.1619 9.5746 9.5746 10.7600 10.7600 11.1431 11.1431 11.9583 11.9583 12.1216 12.1216 12.6039 12.6039 12.9096 12.9096 13.1399 13.1399 13.7048 13.7048 13.7127 13.7127 14.0342 14.0342 14.0806 14.0806 14.5083 14.5083 14.6006 14.6006 15.1463 15.1463 15.4504 15.4504 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 k = 0.1429 0.5774 0.3280 ( 7906 PWs) bands (ev): -43.1768 -43.1768 -43.1765 -43.1765 -43.0681 -43.0681 -43.0451 -43.0451 -19.9255 -19.9255 -19.9137 -19.9137 -19.8178 -19.8178 -19.7692 -19.7692 -19.3291 -19.3291 -19.2829 -19.2829 -19.2569 -19.2569 -19.2233 -19.2233 -19.1053 -19.1053 -19.0839 -19.0839 -19.0420 -19.0420 -19.0053 -19.0053 -0.8647 -0.8647 -0.8612 -0.8612 -0.8551 -0.8551 -0.8531 -0.8531 -0.4125 -0.4125 -0.4098 -0.4098 -0.4045 -0.4045 -0.4007 -0.4007 -0.3907 -0.3907 -0.3839 -0.3839 7.1064 7.1064 7.2996 7.2996 9.5103 9.5103 9.8978 9.8978 11.2542 11.2542 11.7466 11.7466 12.2039 12.2039 12.2985 12.2985 13.1946 13.1946 13.2554 13.2554 13.5737 13.5737 13.6549 13.6549 13.9971 13.9971 14.0557 14.0557 14.6754 14.6754 14.7538 14.7538 15.2730 15.2730 15.3232 15.3232 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 0.0022 0.0022 0.0000 0.0000 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 ( 7914 PWs) bands (ev): -43.1773 -43.1773 -43.1754 -43.1754 -43.0945 -43.0945 -43.0190 -43.0190 -19.9318 -19.9318 -19.9168 -19.9168 -19.8875 -19.8875 -19.7558 -19.7558 -19.3443 -19.3443 -19.3049 -19.3049 -19.2406 -19.2406 -19.2002 -19.2002 -19.1477 -19.1477 -19.0991 -19.0991 -19.0346 -19.0346 -18.8809 -18.8809 -0.8708 -0.8708 -0.8638 -0.8638 -0.8603 -0.8603 -0.8555 -0.8555 -0.4244 -0.4244 -0.4140 -0.4140 -0.4127 -0.4127 -0.4016 -0.4016 -0.3902 -0.3902 -0.3789 -0.3789 6.6567 6.6567 7.1586 7.1586 9.7465 9.7465 10.8776 10.8776 11.2399 11.2399 11.7326 11.7326 12.1636 12.1636 12.5807 12.5807 13.0490 13.0490 13.4422 13.4422 13.4480 13.4480 13.5352 13.5352 14.2615 14.2615 14.3272 14.3272 14.4713 14.4713 14.8280 14.8280 15.0586 15.0586 15.3637 15.3640 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 0.9720 0.9720 0.9577 0.9577 0.0359 0.0359 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 0.1640 ( 7900 PWs) bands (ev): -43.1770 -43.1770 -43.1755 -43.1755 -43.0874 -43.0874 -43.0263 -43.0263 -19.9264 -19.9264 -19.9148 -19.9148 -19.8699 -19.8699 -19.7575 -19.7575 -19.3401 -19.3401 -19.2959 -19.2959 -19.2491 -19.2491 -19.2050 -19.2050 -19.1338 -19.1338 -19.1023 -19.1023 -19.0334 -19.0334 -18.9201 -18.9201 -0.8682 -0.8682 -0.8632 -0.8632 -0.8581 -0.8581 -0.8549 -0.8549 -0.4194 -0.4194 -0.4129 -0.4129 -0.4100 -0.4100 -0.4013 -0.4013 -0.3901 -0.3901 -0.3809 -0.3809 6.8009 6.8009 7.2476 7.2476 9.9021 9.9021 10.4361 10.4361 10.9171 10.9171 11.8004 11.8004 12.1943 12.1943 12.3118 12.3118 13.1110 13.1110 13.4374 13.4374 13.5280 13.5280 13.6602 13.6602 14.1791 14.1791 14.1980 14.1980 14.4715 14.4715 14.8200 14.8200 15.0443 15.0443 15.3791 15.3791 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 0.9801 0.9801 0.0595 0.0595 0.0000 0.0000 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 0.3280 ( 7903 PWs) bands (ev): -43.1764 -43.1764 -43.1759 -43.1759 -43.0688 -43.0688 -43.0454 -43.0454 -19.9235 -19.9235 -19.9153 -19.9153 -19.8219 -19.8219 -19.7684 -19.7684 -19.3334 -19.3334 -19.2703 -19.2703 -19.2606 -19.2606 -19.2226 -19.2226 -19.1128 -19.1128 -19.0869 -19.0869 -19.0326 -19.0326 -19.0071 -19.0071 -0.8653 -0.8653 -0.8609 -0.8609 -0.8548 -0.8548 -0.8535 -0.8535 -0.4122 -0.4122 -0.4100 -0.4100 -0.4052 -0.4052 -0.3998 -0.3998 -0.3916 -0.3916 -0.3845 -0.3845 7.1418 7.1418 7.3512 7.3512 9.9136 9.9136 9.9800 9.9800 10.7308 10.7308 11.3141 11.3141 12.2506 12.2506 12.2671 12.2671 13.3011 13.3011 13.4243 13.4243 13.5243 13.5243 13.5822 13.5822 14.0430 14.0430 14.0585 14.0585 14.6441 14.6441 14.8201 14.8201 15.2370 15.2370 15.5055 15.5055 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 0.9923 0.9923 0.0766 0.0766 0.0012 0.0012 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 13.4904 ev ! total energy = -803.71033311 Ry Harris-Foulkes estimate = -803.71033312 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.68288941 Ry hartree contribution = 203.83879744 Ry xc contribution = -144.54896989 Ry ewald contribution = -551.31692653 Ry smearing contrib. (-TS) = -0.00034472 Ry convergence has been achieved in 10 iterations Writing output data file Ti2Ga.save init_run : 1.82s CPU 1.92s WALL ( 1 calls) electrons : 96.94s CPU 98.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.70s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 87.43s CPU 88.42s WALL ( 11 calls) sum_band : 8.69s CPU 8.79s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.80s CPU 0.82s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.24s WALL ( 552 calls) cegterg : 83.84s CPU 84.84s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.69s WALL ( 264 calls) addusdens : 0.26s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 45.74s CPU 46.45s WALL ( 1781 calls) s_psi : 2.49s CPU 2.44s WALL ( 1781 calls) g_psi : 0.21s CPU 0.13s WALL ( 1493 calls) cdiaghg : 25.81s CPU 25.72s WALL ( 1733 calls) cegterg:over : 3.93s CPU 3.97s WALL ( 1493 calls) cegterg:upda : 3.50s CPU 3.79s WALL ( 1493 calls) cegterg:last : 1.13s CPU 1.22s WALL ( 288 calls) cdiaghg:chol : 1.61s CPU 1.52s WALL ( 1733 calls) cdiaghg:inve : 1.12s CPU 1.09s WALL ( 1733 calls) cdiaghg:para : 1.98s CPU 1.98s WALL ( 3466 calls) Called by h_psi: h_psi:vloc : 37.86s CPU 38.57s WALL ( 1781 calls) h_psi:vnl : 7.70s CPU 7.65s WALL ( 1781 calls) add_vuspsi : 4.05s CPU 4.16s WALL ( 1781 calls) General routines calbec : 4.86s CPU 4.57s WALL ( 2045 calls) fft : 0.08s CPU 0.06s WALL ( 211 calls) fftw : 41.70s CPU 42.51s WALL ( 334876 calls) Parallel routines fft_scatter : 12.96s CPU 13.34s WALL ( 335087 calls) PWSCF : 1m42.41s CPU 1m45.00s WALL This run was terminated on: 19: 1:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=