Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:29:58 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-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 29 23 6 961 655 100 Max 30 24 7 968 674 105 Sum 1069 847 241 34729 23857 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.1151 a.u. unit-cell volume = 563.9571 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 8.115050 celldm(2)= 1.000000 celldm(3)= 1.218546 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 1.218546 ) 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 0.820651 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 In 13.00 114.81800 In( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 ) ( 0.6092728 ) 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 0.1641301), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3282602), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1641301), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3282602), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1641301), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3282602), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1641301), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3282602), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1641301), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3282602), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1641301), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3282602), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1641301), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3282602), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1641301), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3282602), 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: 34729 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 23857 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 198, 84) NL pseudopotentials 0.31 Mb ( 99, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 963) G-vector shells 0.00 Mb ( 426) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 198, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 69.99322, renormalised to 70.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 29.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 3.5 total cpu time spent up to now is 11.9 secs total energy = -771.12546794 Ry Harris-Foulkes estimate = -771.25470903 Ry estimated scf accuracy < 0.17688035 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.4 total cpu time spent up to now is 16.2 secs total energy = -771.10771049 Ry Harris-Foulkes estimate = -771.31482643 Ry estimated scf accuracy < 0.50605488 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.1 secs total energy = -771.20213279 Ry Harris-Foulkes estimate = -771.21330146 Ry estimated scf accuracy < 0.02645334 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 2.5 total cpu time spent up to now is 24.1 secs total energy = -771.20546359 Ry Harris-Foulkes estimate = -771.21032931 Ry estimated scf accuracy < 0.01399725 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 2.3 total cpu time spent up to now is 27.8 secs total energy = -771.20805458 Ry Harris-Foulkes estimate = -771.20866879 Ry estimated scf accuracy < 0.00202972 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 2.5 total cpu time spent up to now is 31.3 secs total energy = -771.20832047 Ry Harris-Foulkes estimate = -771.20832151 Ry estimated scf accuracy < 0.00000613 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-09, avg # of iterations = 4.0 total cpu time spent up to now is 37.6 secs total energy = -771.20833228 Ry Harris-Foulkes estimate = -771.20833297 Ry estimated scf accuracy < 0.00000217 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 1.8 total cpu time spent up to now is 40.8 secs total energy = -771.20833231 Ry Harris-Foulkes estimate = -771.20833242 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3039 PWs) bands (ev): -0.8450 -0.8450 -0.8208 -0.8208 -0.8057 -0.8057 -0.7938 -0.7938 -0.0127 -0.0127 -0.0101 -0.0101 0.0089 0.0089 0.0194 0.0194 0.0266 0.0266 0.1720 0.1720 3.4862 3.4862 8.2071 8.2071 9.1022 9.1022 9.7883 9.7883 9.8145 9.8145 10.2841 10.2841 10.3188 10.3188 10.4256 10.4256 10.4343 10.4343 10.4483 10.4483 10.6530 10.6530 10.7696 10.7696 10.9940 10.9940 11.1269 11.1269 11.2807 11.2807 11.5753 11.5753 11.6385 11.6385 11.7000 11.7000 11.7222 11.7222 12.0085 12.0085 12.0125 12.0125 12.2513 12.2513 12.9339 12.9339 16.3334 16.3334 16.4695 16.4695 16.6166 16.6166 16.6781 16.6781 17.0866 17.0866 17.8367 17.8367 19.1111 19.1111 19.7481 19.7481 19.9291 19.9291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1641 ( 2979 PWs) bands (ev): -0.8349 -0.8349 -0.8199 -0.8199 -0.8011 -0.8011 -0.7974 -0.7974 -0.0304 -0.0304 -0.0180 -0.0180 0.0103 0.0103 0.0398 0.0398 0.0646 0.0646 0.1578 0.1578 3.7234 3.7234 7.0609 7.0609 9.6954 9.6954 9.8083 9.8083 9.8361 9.8361 10.1718 10.1718 10.2390 10.2390 10.3894 10.3894 10.5059 10.5059 10.5423 10.5423 10.6069 10.6069 10.6540 10.6540 11.2048 11.2048 11.2212 11.2212 11.2400 11.2400 11.5960 11.5960 11.6345 11.6345 11.6687 11.6687 11.7052 11.7052 11.9536 11.9536 11.9579 11.9579 11.9632 11.9632 14.1224 14.1224 16.5231 16.5231 16.6760 16.6760 16.8884 16.8884 16.9633 16.9633 17.1863 17.1863 17.9182 17.9182 18.6893 18.6893 19.1635 19.1635 19.3175 19.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3283 ( 2932 PWs) bands (ev): -0.8155 -0.8155 -0.8135 -0.8135 -0.8067 -0.8067 -0.7996 -0.7996 -0.0419 -0.0419 -0.0402 -0.0402 0.0605 0.0605 0.0745 0.0745 0.0850 0.0850 0.1169 0.1169 4.4342 4.4342 5.5891 5.5891 9.8755 9.8755 9.9082 9.9082 10.0032 10.0032 10.0477 10.0477 10.1289 10.1289 10.3879 10.3879 10.5466 10.5466 10.5640 10.5640 10.5789 10.5789 10.5878 10.5878 11.2407 11.2407 11.4327 11.4327 11.4664 11.4664 11.5572 11.5572 11.5725 11.5725 11.6634 11.6634 11.6840 11.6840 11.7199 11.7199 11.8056 11.8056 11.8235 11.8235 16.5199 16.5199 17.0934 17.0934 17.2797 17.2797 17.5555 17.5555 17.5769 17.5769 17.7566 17.7566 17.8365 17.8365 18.0745 18.0745 18.2342 18.2342 18.4959 18.4959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 2967 PWs) bands (ev): -0.8412 -0.8412 -0.8195 -0.8195 -0.8045 -0.8045 -0.7960 -0.7960 -0.0202 -0.0202 -0.0136 -0.0136 0.0128 0.0128 0.0178 0.0178 0.0481 0.0481 0.1636 0.1636 3.7235 3.7235 8.2201 8.2201 9.2663 9.2663 9.8281 9.8281 9.8921 9.8921 9.9952 9.9952 10.3972 10.3972 10.4403 10.4403 10.4771 10.4771 10.5636 10.5636 10.6149 10.6149 10.7464 10.7464 11.0108 11.0108 11.1710 11.1710 11.2511 11.2511 11.4915 11.4915 11.5619 11.5619 11.6728 11.6728 11.7129 11.7129 11.9669 11.9669 12.0033 12.0033 12.3304 12.3304 12.9013 12.9013 14.0629 14.0629 14.7693 14.7693 16.3104 16.3104 18.3445 18.3445 18.5529 18.5529 18.6795 18.6795 18.7084 18.7084 19.4223 19.4223 20.1319 20.1319 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 0.0729 0.0729 0.0000 0.0000 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 0.1641 ( 2966 PWs) bands (ev): -0.8326 -0.8326 -0.8174 -0.8174 -0.8061 -0.8061 -0.7934 -0.7934 -0.0294 -0.0294 -0.0177 -0.0177 0.0111 0.0111 0.0413 0.0413 0.0697 0.0697 0.1496 0.1496 3.9607 3.9607 7.2433 7.2433 9.4360 9.4360 9.9067 9.9067 9.9895 9.9895 10.0658 10.0658 10.2657 10.2657 10.3610 10.3610 10.5455 10.5455 10.6027 10.6027 10.6616 10.6616 10.6824 10.6824 11.1461 11.1461 11.1889 11.1889 11.2201 11.2201 11.5073 11.5073 11.5523 11.5523 11.6530 11.6530 11.7005 11.7005 11.9022 11.9022 11.9476 11.9476 11.9936 11.9936 14.1774 14.1774 14.2796 14.2796 15.0441 15.0441 16.4026 16.4026 17.0158 17.0158 18.3011 18.3011 18.6437 18.6437 18.8563 18.8563 18.9800 18.9800 20.1075 20.1075 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 0.0000 0.0000 0.0000 0.0000 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 0.3283 ( 2973 PWs) bands (ev): -0.8204 -0.8204 -0.8128 -0.8128 -0.8049 -0.8049 -0.7928 -0.7928 -0.0374 -0.0374 -0.0343 -0.0343 0.0523 0.0523 0.0738 0.0738 0.0841 0.0841 0.1117 0.1117 4.6698 4.6698 5.8153 5.8153 9.6677 9.6677 9.8934 9.8934 9.9688 9.9688 10.0913 10.0913 10.2198 10.2198 10.3133 10.3133 10.5730 10.5730 10.5886 10.5886 10.6451 10.6451 10.6825 10.6825 11.2171 11.2171 11.3246 11.3246 11.4061 11.4061 11.4870 11.4870 11.5391 11.5391 11.5808 11.5808 11.6850 11.6850 11.7354 11.7354 11.7624 11.7624 11.8244 11.8244 14.7823 14.7823 15.5974 15.5974 15.8180 15.8180 16.6311 16.6311 16.9504 16.9504 17.0370 17.0370 17.6590 17.6590 19.2948 19.2948 19.4842 19.4842 19.7485 19.7485 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 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 2957 PWs) bands (ev): -0.8345 -0.8345 -0.8167 -0.8167 -0.8073 -0.8073 -0.8006 -0.8006 -0.0276 -0.0276 -0.0220 -0.0220 0.0178 0.0178 0.0250 0.0250 0.0728 0.0728 0.1500 0.1500 4.4304 4.4304 8.0764 8.0764 9.2217 9.2217 9.6635 9.6635 9.9910 9.9910 10.1250 10.1250 10.4688 10.4688 10.4911 10.4911 10.5145 10.5145 10.5813 10.5813 10.7259 10.7259 10.8869 10.8869 10.9809 10.9809 11.1541 11.1541 11.2908 11.2908 11.3607 11.3607 11.4407 11.4407 11.6262 11.6262 11.6838 11.6838 11.8971 11.8971 11.9905 11.9905 12.3788 12.3788 12.4981 12.4981 12.8406 12.8406 13.3260 13.3260 15.8840 15.8840 16.6128 16.6128 16.9439 16.9439 18.6762 18.6762 19.5131 19.5131 20.3503 20.3503 20.8159 20.8160 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 0.0000 0.0000 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 0.1641 ( 2970 PWs) bands (ev): -0.8286 -0.8286 -0.8161 -0.8161 -0.8070 -0.8070 -0.7928 -0.7928 -0.0331 -0.0331 -0.0095 -0.0095 0.0161 0.0161 0.0376 0.0376 0.0773 0.0773 0.1381 0.1381 4.6651 4.6651 7.6781 7.6781 8.8882 8.8882 9.5948 9.5948 10.1384 10.1384 10.2887 10.2887 10.3397 10.3397 10.4058 10.4058 10.5461 10.5461 10.5935 10.5935 10.7539 10.7539 10.8466 10.8466 11.0747 11.0747 11.1257 11.1257 11.2123 11.2123 11.3250 11.3250 11.4008 11.4008 11.6070 11.6070 11.6753 11.6753 11.7882 11.7882 11.9100 11.9100 12.0057 12.0057 12.5487 12.5487 13.6862 13.6862 14.0069 14.0069 15.4163 15.4163 16.0884 16.0884 17.5212 17.5212 18.0545 18.0545 19.2138 19.2138 20.9210 20.9210 21.1760 21.1760 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 0.0000 0.0000 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 0.3283 ( 2975 PWs) bands (ev): -0.8216 -0.8216 -0.8171 -0.8171 -0.7956 -0.7956 -0.7868 -0.7868 -0.0282 -0.0282 -0.0170 -0.0170 0.0385 0.0385 0.0615 0.0615 0.0800 0.0801 0.1092 0.1092 5.3620 5.3620 6.4646 6.4646 9.1058 9.1058 9.4980 9.4980 10.1688 10.1688 10.2057 10.2057 10.2687 10.2687 10.3199 10.3199 10.5978 10.5978 10.6476 10.6476 10.7187 10.7187 10.8190 10.8190 11.0791 11.0791 11.1559 11.1559 11.2913 11.2913 11.3207 11.3207 11.3609 11.3609 11.5520 11.5520 11.6419 11.6419 11.6978 11.6978 11.7216 11.7216 11.7846 11.7846 12.9095 12.9095 13.5053 13.5053 14.6284 14.6284 15.9537 15.9537 16.2968 16.2968 16.8201 16.8201 17.7735 17.7735 20.7264 20.7264 21.4363 21.4364 21.5036 21.5036 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 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 k = 0.0000 0.4949-0.0000 ( 2982 PWs) bands (ev): -0.8282 -0.8282 -0.8215 -0.8215 -0.8108 -0.8108 -0.8004 -0.8004 -0.0291 -0.0291 -0.0255 -0.0255 0.0163 0.0163 0.0277 0.0277 0.0882 0.0882 0.1455 0.1455 5.5525 5.5525 7.0730 7.0730 8.7395 8.7395 9.9949 9.9949 10.1482 10.1482 10.3602 10.3602 10.5154 10.5154 10.5899 10.5899 10.6142 10.6142 10.7270 10.7270 10.7928 10.7928 10.8949 10.8949 10.9450 10.9450 11.1228 11.1228 11.2315 11.2315 11.3510 11.3510 11.3971 11.3971 11.6425 11.6425 11.7167 11.7167 11.7959 11.7959 11.9893 11.9893 12.0514 12.0514 12.1989 12.1989 12.6688 12.6688 12.8062 12.8062 15.1058 15.1058 15.5962 15.5962 15.8763 15.8763 18.3087 18.3087 19.1647 19.1647 20.2029 20.2029 20.6695 20.6695 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 0.0000 0.0000 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 0.1641 ( 2975 PWs) bands (ev): -0.8267 -0.8267 -0.8185 -0.8185 -0.8026 -0.8026 -0.7956 -0.7956 -0.0368 -0.0368 0.0051 0.0051 0.0202 0.0202 0.0257 0.0257 0.0781 0.0781 0.1377 0.1377 5.7745 5.7745 7.2662 7.2662 8.4792 8.4792 9.5481 9.5481 10.1583 10.1583 10.3968 10.3968 10.4622 10.4622 10.5072 10.5072 10.5777 10.5777 10.6459 10.6459 10.8805 10.8805 10.9104 10.9104 10.9656 10.9656 11.0950 11.0950 11.1900 11.1900 11.2606 11.2606 11.2903 11.2903 11.6065 11.6065 11.6706 11.6706 11.7271 11.7271 11.7935 11.7935 11.9910 11.9910 12.0370 12.0370 12.7307 12.7307 12.8663 12.8663 15.7380 15.7380 16.1092 16.1092 17.0624 17.0624 17.2383 17.2383 18.1512 18.1512 21.9650 21.9650 22.1795 22.1795 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 0.0000 0.0000 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 0.3283 ( 2976 PWs) bands (ev): -0.8216 -0.8216 -0.8168 -0.8168 -0.7901 -0.7901 -0.7866 -0.7866 -0.0207 -0.0207 0.0027 0.0027 0.0266 0.0266 0.0434 0.0434 0.0757 0.0757 0.1134 0.1134 6.4230 6.4230 7.3412 7.3412 8.0560 8.0560 8.8267 8.8267 10.1038 10.1038 10.3132 10.3132 10.4354 10.4354 10.4490 10.4490 10.5859 10.5859 10.6384 10.6384 10.7605 10.7605 10.8346 10.8346 10.9785 10.9785 11.0205 11.0205 11.1411 11.1411 11.2087 11.2087 11.3395 11.3395 11.5827 11.5827 11.5935 11.5935 11.6401 11.6401 11.6975 11.6975 11.7385 11.7385 12.1036 12.1036 12.3027 12.3027 13.9837 13.9837 15.4268 15.4268 16.1126 16.1126 16.6417 16.6417 18.7712 18.7712 20.2758 20.2758 21.9533 21.9533 23.3077 23.3077 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 0.0000 0.0000 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 ( 2959 PWs) bands (ev): -0.8364 -0.8364 -0.8163 -0.8163 -0.8061 -0.8061 -0.8001 -0.8001 -0.0287 -0.0287 -0.0187 -0.0187 0.0189 0.0189 0.0220 0.0220 0.0672 0.0672 0.1527 0.1527 4.1964 4.1964 8.1787 8.1787 9.5417 9.5417 9.6348 9.6348 9.8170 9.8170 10.0202 10.0202 10.4611 10.4611 10.4885 10.4885 10.5271 10.5271 10.5457 10.5457 10.6626 10.6626 10.7812 10.7812 11.0017 11.0017 11.1721 11.1721 11.2872 11.2872 11.3984 11.3984 11.4640 11.4640 11.6228 11.6228 11.6965 11.6965 11.9010 11.9010 11.9998 11.9998 12.4386 12.4386 12.8638 12.8638 13.0078 13.0078 13.0628 13.0628 17.3267 17.3267 17.5121 17.5121 17.6087 17.6087 17.8926 17.8926 18.0133 18.0133 18.9907 18.9907 21.4305 21.4305 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 0.0000 0.0000 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 0.1641 ( 2977 PWs) bands (ev): -0.8297 -0.8297 -0.8142 -0.8142 -0.8092 -0.8092 -0.7923 -0.7923 -0.0300 -0.0300 -0.0166 -0.0166 0.0167 0.0167 0.0387 0.0387 0.0770 0.0770 0.1392 0.1392 4.4324 4.4324 7.5604 7.5604 9.1733 9.1733 9.6822 9.6822 10.0322 10.0322 10.2272 10.2272 10.3390 10.3390 10.3803 10.3803 10.5500 10.5500 10.6115 10.6115 10.6620 10.6620 10.8113 10.8113 11.0795 11.0795 11.1313 11.1313 11.2130 11.2130 11.3907 11.3907 11.4453 11.4453 11.6123 11.6123 11.6845 11.6845 11.8188 11.8188 11.9256 11.9256 12.0056 12.0056 13.2293 13.2293 13.2522 13.2522 14.3033 14.3033 15.7866 15.7866 16.5559 16.5559 17.8573 17.8573 17.9450 17.9450 19.4760 19.4760 20.0765 20.0765 21.2208 21.2209 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 0.0000 0.0000 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 0.3283 ( 2971 PWs) bands (ev): -0.8215 -0.8215 -0.8162 -0.8162 -0.7979 -0.7979 -0.7877 -0.7877 -0.0298 -0.0298 -0.0232 -0.0232 0.0427 0.0427 0.0668 0.0668 0.0817 0.0817 0.1070 0.1070 5.1345 5.1345 6.2542 6.2542 9.3592 9.3592 9.6550 9.6550 10.0753 10.0753 10.1785 10.1785 10.2568 10.2568 10.2952 10.2952 10.5901 10.5901 10.6256 10.6256 10.6978 10.6978 10.7927 10.7927 11.1275 11.1275 11.1776 11.1776 11.3110 11.3110 11.3997 11.3997 11.4216 11.4216 11.5461 11.5461 11.6562 11.6562 11.6952 11.6952 11.7266 11.7266 11.8137 11.8137 13.7578 13.7578 13.8445 13.8445 14.5597 14.5597 14.7383 14.7383 17.3759 17.3759 18.4180 18.4180 18.4491 18.4491 19.1682 19.1682 19.2885 19.2885 20.5862 20.5862 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 0.4345 0.4345 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 ( 2980 PWs) bands (ev): -0.8319 -0.8319 -0.8156 -0.8156 -0.8091 -0.8091 -0.8032 -0.8032 -0.0335 -0.0335 -0.0254 -0.0254 0.0130 0.0130 0.0371 0.0371 0.0834 0.0834 0.1450 0.1450 5.1201 5.1201 7.7409 7.7409 8.9118 8.9118 9.7992 9.7992 9.9374 9.9374 10.1536 10.1536 10.4913 10.4913 10.5672 10.5672 10.6184 10.6184 10.7273 10.7273 10.7713 10.7713 10.9183 10.9183 10.9730 10.9730 11.0353 11.0353 11.2612 11.2612 11.3089 11.3089 11.3935 11.3935 11.5571 11.5571 11.7502 11.7502 11.8269 11.8269 11.9449 11.9449 12.0402 12.0402 12.1845 12.1845 12.6487 12.6487 12.9641 12.9641 15.8191 15.8191 16.0842 16.0842 17.1238 17.1238 17.2725 17.2725 18.1782 18.1782 20.1163 20.1163 21.8508 21.8508 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 0.0000 0.0000 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 0.1641 ( 2970 PWs) bands (ev): -0.8272 -0.8272 -0.8164 -0.8164 -0.8036 -0.8036 -0.7952 -0.7952 -0.0329 -0.0329 -0.0110 -0.0110 0.0199 0.0199 0.0374 0.0374 0.0810 0.0810 0.1329 0.1329 5.3491 5.3491 7.7703 7.7703 8.6827 8.6827 9.3568 9.3568 10.1086 10.1086 10.2452 10.2452 10.3571 10.3571 10.5093 10.5093 10.5900 10.5900 10.6635 10.6635 10.8040 10.8040 10.8837 10.8837 10.9774 10.9774 11.1086 11.1086 11.2186 11.2186 11.2450 11.2450 11.3316 11.3316 11.5355 11.5355 11.6880 11.6880 11.7339 11.7339 11.8422 11.8422 11.9933 11.9933 12.1328 12.1328 12.5396 12.5396 13.5870 13.5870 15.0534 15.0534 16.1390 16.1390 17.3931 17.3931 18.3655 18.3655 19.4586 19.4586 20.2922 20.2922 20.9242 20.9242 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 0.0000 0.0000 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 0.3283 ( 2963 PWs) bands (ev): -0.8226 -0.8226 -0.8147 -0.8147 -0.7914 -0.7914 -0.7860 -0.7860 -0.0195 -0.0195 -0.0061 -0.0061 0.0308 0.0308 0.0538 0.0538 0.0738 0.0738 0.1067 0.1067 6.0237 6.0237 7.0496 7.0496 8.6940 8.6940 9.1954 9.1954 10.0175 10.0175 10.2372 10.2372 10.3114 10.3114 10.3661 10.3661 10.5985 10.5985 10.6414 10.6414 10.7228 10.7228 10.7883 10.7883 11.0093 11.0093 11.0358 11.0358 11.1988 11.1988 11.2768 11.2768 11.3807 11.3807 11.5252 11.5252 11.6035 11.6035 11.6400 11.6400 11.6884 11.6884 11.7720 11.7720 12.4235 12.4235 12.8995 12.8995 13.1970 13.1970 14.1021 14.1021 17.7854 17.7854 18.3478 18.3478 18.7245 18.7245 20.8148 20.8148 20.8950 20.8950 21.5514 21.5514 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 k = 0.1429 0.5774-0.0000 ( 2980 PWs) bands (ev): -0.8296 -0.8296 -0.8199 -0.8199 -0.8102 -0.8102 -0.8013 -0.8013 -0.0343 -0.0343 -0.0270 -0.0270 0.0078 0.0078 0.0437 0.0437 0.0892 0.0892 0.1440 0.1440 6.1925 6.1925 6.6990 6.6990 8.6422 8.6422 9.9274 9.9274 10.1198 10.1198 10.1579 10.1579 10.5259 10.5259 10.5514 10.5514 10.6667 10.6667 10.7621 10.7621 10.8988 10.8988 10.9253 10.9253 11.0186 11.0186 11.1345 11.1345 11.1862 11.1862 11.2353 11.2353 11.3799 11.3799 11.5203 11.5203 11.5818 11.5818 11.6961 11.6961 11.7951 11.7951 11.9404 11.9404 12.1201 12.1201 12.8305 12.8305 13.1691 13.1691 15.0025 15.0025 15.2415 15.2415 16.9511 16.9511 17.1118 17.1118 17.9704 17.9704 21.8495 21.8495 22.2377 22.2377 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 0.0000 0.0000 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 0.1641 ( 2976 PWs) bands (ev): -0.8275 -0.8275 -0.8158 -0.8158 -0.8026 -0.8026 -0.7963 -0.7963 -0.0346 -0.0346 -0.0046 -0.0046 0.0123 0.0123 0.0432 0.0432 0.0788 0.0788 0.1332 0.1332 6.3934 6.3934 6.9211 6.9211 8.5633 8.5633 9.6449 9.6449 9.8000 9.8000 10.2935 10.2935 10.4426 10.4426 10.4928 10.4928 10.6242 10.6242 10.6902 10.6902 10.8733 10.8733 10.9485 10.9485 11.0012 11.0012 11.0712 11.0712 11.1485 11.1485 11.1999 11.1999 11.3136 11.3136 11.5242 11.5242 11.5898 11.5898 11.7033 11.7033 11.8230 11.8230 11.9769 11.9769 12.2122 12.2122 12.2574 12.2574 12.5931 12.5931 15.0967 15.0967 16.5250 16.5250 17.2455 17.2455 17.3099 17.3099 19.2441 19.2441 20.7780 20.7780 23.1348 23.1348 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 0.0000 0.0000 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 0.3283 ( 2969 PWs) bands (ev): -0.8236 -0.8236 -0.8116 -0.8116 -0.7903 -0.7903 -0.7862 -0.7862 -0.0140 -0.0140 0.0037 0.0037 0.0257 0.0257 0.0432 0.0432 0.0699 0.0699 0.1080 0.1080 6.9695 6.9695 7.4564 7.4564 8.0694 8.0694 8.6878 8.6878 9.8421 9.8421 10.2116 10.2116 10.3878 10.3878 10.4000 10.4000 10.5756 10.5756 10.6442 10.6442 10.7481 10.7481 10.8366 10.8366 10.9276 10.9276 10.9900 10.9900 11.1565 11.1565 11.1953 11.1953 11.4414 11.4414 11.5293 11.5293 11.5727 11.5727 11.6299 11.6299 11.7026 11.7026 11.7850 11.7850 12.0607 12.0607 12.1589 12.1589 12.9999 12.9999 13.9348 13.9348 17.6611 17.6611 18.4898 18.4898 19.4151 19.4151 19.8685 19.8685 22.5690 22.5690 22.8382 22.8382 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 k = 0.2857 0.4949-0.0000 ( 2967 PWs) bands (ev): -0.8327 -0.8327 -0.8149 -0.8149 -0.8086 -0.8086 -0.8042 -0.8042 -0.0367 -0.0367 -0.0307 -0.0307 0.0029 0.0029 0.0607 0.0607 0.0831 0.0831 0.1432 0.1432 6.1767 6.1767 7.2525 7.2525 8.2997 8.2997 9.6299 9.6299 9.9371 9.9371 10.2367 10.2367 10.4930 10.4930 10.5787 10.5787 10.6762 10.6762 10.7533 10.7533 10.7980 10.7980 10.9489 10.9489 11.0165 11.0165 11.0845 11.0845 11.1855 11.1855 11.2924 11.2924 11.3404 11.3404 11.3808 11.3808 11.5551 11.5551 11.6742 11.6742 11.7993 11.7993 11.9180 11.9180 12.1156 12.1156 12.9857 12.9857 13.6328 13.6328 14.9826 14.9826 15.4414 15.4414 15.7101 15.7101 17.2756 17.2756 19.7300 19.7300 19.7706 19.7706 22.7900 22.7900 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 0.0000 0.0000 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 0.1641 ( 2972 PWs) bands (ev): -0.8283 -0.8283 -0.8133 -0.8133 -0.8017 -0.8017 -0.7975 -0.7975 -0.0290 -0.0290 -0.0161 -0.0161 0.0073 0.0073 0.0583 0.0583 0.0784 0.0784 0.1270 0.1270 6.3878 6.3878 7.4136 7.4136 8.4948 8.4948 9.2455 9.2455 9.7714 9.7714 10.2006 10.2006 10.3770 10.3770 10.4701 10.4701 10.6919 10.6919 10.7359 10.7359 10.7656 10.7656 10.8795 10.8795 10.9726 10.9726 11.0795 11.0795 11.1337 11.1337 11.3171 11.3171 11.3626 11.3626 11.4209 11.4209 11.5824 11.5824 11.6817 11.6817 11.8602 11.8602 11.9521 11.9521 11.9758 11.9758 12.3003 12.3003 13.3035 13.3035 13.6890 13.6890 16.6514 16.6514 17.7146 17.7146 18.5982 18.5982 19.9230 19.9230 19.9512 19.9512 22.7857 22.7858 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 k = 0.2857 0.4949 0.3283 ( 2969 PWs) bands (ev): -0.8247 -0.8247 -0.8067 -0.8067 -0.7925 -0.7925 -0.7851 -0.7851 -0.0070 -0.0070 0.0025 0.0025 0.0211 0.0211 0.0514 0.0514 0.0638 0.0638 0.1000 0.1000 6.9892 6.9892 7.6332 7.6332 8.5556 8.5556 8.8391 8.8391 9.3578 9.3578 9.8799 9.8799 10.3435 10.3435 10.3640 10.3640 10.6369 10.6369 10.6906 10.6906 10.7150 10.7150 10.7715 10.7715 10.8997 10.8997 10.9527 10.9527 11.1645 11.1645 11.3288 11.3288 11.4471 11.4471 11.5277 11.5277 11.5622 11.5622 11.6114 11.6114 11.7068 11.7068 11.8311 11.8311 12.1125 12.1125 12.2970 12.2970 12.6310 12.6310 12.8368 12.8368 19.2940 19.2940 20.2392 20.2392 20.4596 20.4596 20.5512 20.5512 20.7920 20.7920 21.8367 21.8367 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 the Fermi energy is 14.7347 ev ! total energy = -771.20833235 Ry Harris-Foulkes estimate = -771.20833235 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.34684349 Ry hartree contribution = 171.99202312 Ry xc contribution = -271.30299524 Ry ewald contribution = -519.55042354 Ry smearing contrib. (-TS) = -0.00009320 Ry convergence has been achieved in 9 iterations Writing output data file InCu2.save init_run : 1.53s CPU 1.73s WALL ( 1 calls) electrons : 38.94s CPU 40.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.36s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 32.74s CPU 33.93s WALL ( 10 calls) sum_band : 5.48s CPU 5.56s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.73s CPU 0.75s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 504 calls) cegterg : 31.38s CPU 31.82s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.65s WALL ( 240 calls) addusdens : 0.26s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 18.64s CPU 18.97s WALL ( 886 calls) s_psi : 2.00s CPU 2.02s WALL ( 886 calls) g_psi : 0.03s CPU 0.04s WALL ( 622 calls) cdiaghg : 9.02s CPU 9.10s WALL ( 838 calls) cegterg:over : 1.06s CPU 1.08s WALL ( 622 calls) cegterg:upda : 0.69s CPU 0.72s WALL ( 622 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 240 calls) cdiaghg:chol : 0.54s CPU 0.54s WALL ( 838 calls) cdiaghg:inve : 0.30s CPU 0.35s WALL ( 838 calls) cdiaghg:para : 0.66s CPU 0.65s WALL ( 1676 calls) Called by h_psi: h_psi:vloc : 14.26s CPU 14.69s WALL ( 886 calls) h_psi:vnl : 4.31s CPU 4.23s WALL ( 886 calls) add_vuspsi : 2.47s CPU 2.45s WALL ( 886 calls) General routines calbec : 2.42s CPU 2.40s WALL ( 1126 calls) fft : 0.05s CPU 0.05s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 15.97s CPU 16.52s WALL ( 253220 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 6.12s CPU 6.25s WALL ( 253604 calls) PWSCF : 43.58s CPU 48.19s WALL This run was terminated on: 17:30:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=