Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:33:49 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 Ni.rel-pbe-n-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 20 5 931 552 83 Max 32 21 6 934 567 90 Sum 1057 745 211 33563 20165 3135 bravais-lattice index = 14 lattice parameter (alat) = 8.0597 a.u. unit-cell volume = 548.8673 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 8.059681 celldm(2)= 1.000000 celldm(3)= 1.210551 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 1.210551 ) 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 0.826070 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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 ) ( -0.6052755 ) 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 ) ( 0.6052755 ) 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 ) ( -0.6052755 ) 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 ) ( -0.6052755 ) 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 ) ( 0.6052755 ) 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 ) ( 0.6052755 ) 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 ) ( 0.6052755 ) 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 ) ( -0.6052755 ) 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 ) ( 0.6052755 ) 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 ) ( 0.6052755 ) 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 ) ( -0.6052755 ) 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 ) ( -0.6052755 ) 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 0.1652140), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3304280), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1652140), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3304280), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1652140), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3304280), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1652140), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3304280), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1652140), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3304280), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1652140), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3304280), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1652140), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3304280), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1652140), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3304280), 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: 33563 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 20165 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 156, 80) NL pseudopotentials 0.24 Mb ( 78, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 933) G-vector shells 0.00 Mb ( 424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 156, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.50 Mb ( 204, 2, 80) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 65.99314, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.7 secs total energy = -681.33452842 Ry Harris-Foulkes estimate = -682.82735144 Ry estimated scf accuracy < 1.74333000 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 3.5 total cpu time spent up to now is 12.0 secs total energy = -679.87724260 Ry Harris-Foulkes estimate = -685.71507978 Ry estimated scf accuracy < 22.44168644 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 3.2 total cpu time spent up to now is 17.1 secs total energy = -682.57256128 Ry Harris-Foulkes estimate = -682.57766142 Ry estimated scf accuracy < 0.00783401 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.2 total cpu time spent up to now is 22.8 secs total energy = -682.56757783 Ry Harris-Foulkes estimate = -682.58325261 Ry estimated scf accuracy < 0.09965675 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.5 total cpu time spent up to now is 26.3 secs total energy = -682.57612208 Ry Harris-Foulkes estimate = -682.57992122 Ry estimated scf accuracy < 0.03164368 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.5 total cpu time spent up to now is 29.0 secs total energy = -682.57785754 Ry Harris-Foulkes estimate = -682.57787382 Ry estimated scf accuracy < 0.00005338 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-08, avg # of iterations = 3.7 total cpu time spent up to now is 34.1 secs total energy = -682.57790508 Ry Harris-Foulkes estimate = -682.57790759 Ry estimated scf accuracy < 0.00000600 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 2.2 total cpu time spent up to now is 37.2 secs total energy = -682.57790579 Ry Harris-Foulkes estimate = -682.57790589 Ry estimated scf accuracy < 0.00000111 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40.0 secs total energy = -682.57790588 Ry Harris-Foulkes estimate = -682.57790589 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.8 total cpu time spent up to now is 45.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2535 PWs) bands (ev): -0.5712 -0.5712 -0.5305 -0.5305 -0.5201 -0.5201 -0.4977 -0.4977 0.2599 0.2599 0.2659 0.2659 0.3052 0.3052 0.3142 0.3142 0.3148 0.3148 0.4654 0.4654 3.9268 3.9268 8.9018 8.9018 9.7210 9.7210 10.9079 10.9079 10.9448 10.9448 11.5965 11.5965 11.7514 11.7514 11.8146 11.8146 11.8913 11.8913 11.8938 11.8938 11.9533 11.9533 12.0107 12.0107 12.7721 12.7721 12.8738 12.8738 13.0799 13.0799 13.3341 13.3341 13.3805 13.3805 13.3959 13.3959 13.4129 13.4129 13.8039 13.8039 13.8189 13.8189 13.9380 13.9380 14.6710 14.6710 17.5998 17.5998 17.7051 17.7051 17.7561 17.7561 17.7903 17.7903 18.2666 18.2666 19.2638 19.2638 19.8500 19.8500 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 k = 0.0000 0.0000 0.1652 ( 2522 PWs) bands (ev): -0.5591 -0.5591 -0.5294 -0.5294 -0.5157 -0.5157 -0.5025 -0.5025 0.2493 0.2493 0.2698 0.2698 0.2883 0.2883 0.3311 0.3311 0.3587 0.3587 0.4497 0.4497 4.1712 4.1712 7.6158 7.6158 10.6395 10.6395 10.9426 10.9426 10.9752 10.9752 11.5474 11.5474 11.5606 11.5606 11.6904 11.6904 11.9544 11.9544 11.9955 11.9955 11.9998 11.9998 12.0316 12.0316 12.9111 12.9111 12.9591 12.9591 12.9726 12.9726 13.3521 13.3521 13.3685 13.3685 13.3705 13.3705 13.4111 13.4111 13.6341 13.6341 13.7449 13.7449 13.7544 13.7544 15.6705 15.6705 17.7659 17.7659 17.8889 17.8889 18.0335 18.0335 18.0819 18.0819 18.3279 18.3279 19.1443 19.1443 19.6911 19.6911 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 k = 0.0000 0.0000 0.3304 ( 2498 PWs) bands (ev): -0.5333 -0.5333 -0.5242 -0.5242 -0.5155 -0.5155 -0.5137 -0.5137 0.2412 0.2412 0.2450 0.2450 0.3436 0.3436 0.3674 0.3674 0.3798 0.3798 0.4052 0.4052 4.9029 4.9029 6.0909 6.0909 11.0486 11.0486 11.0806 11.0806 11.2658 11.2658 11.2800 11.2800 11.3751 11.3751 11.7484 11.7484 11.9870 11.9870 12.0138 12.0138 12.0301 12.0301 12.0579 12.0579 12.8511 12.8511 13.1202 13.1202 13.1611 13.1611 13.2320 13.2320 13.2898 13.2898 13.3426 13.3426 13.4353 13.4353 13.4554 13.4554 13.5852 13.5852 13.5944 13.5944 17.8170 17.8170 18.2800 18.2800 18.4343 18.4343 18.6284 18.6284 18.6757 18.6757 18.8432 18.8432 18.8919 18.8919 19.1012 19.1012 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 k = 0.0000 0.1650-0.0000 ( 2517 PWs) bands (ev): -0.5672 -0.5672 -0.5295 -0.5295 -0.5199 -0.5199 -0.5012 -0.5012 0.2559 0.2559 0.2638 0.2638 0.3034 0.3034 0.3106 0.3106 0.3374 0.3374 0.4561 0.4561 4.1682 4.1682 8.8986 8.8986 9.9216 9.9216 10.8765 10.8765 11.0310 11.0310 11.2172 11.2172 11.8357 11.8357 11.8571 11.8571 11.8889 11.8889 11.9434 11.9434 11.9774 11.9774 11.9992 11.9992 12.7653 12.7653 12.8877 12.8877 13.0436 13.0436 13.2275 13.2275 13.3118 13.3118 13.3662 13.3662 13.3772 13.3772 13.7516 13.7516 13.7991 13.7991 14.0200 14.0200 14.6044 14.6044 15.4849 15.4849 15.9900 15.9900 17.6900 17.6900 19.2645 19.2645 19.6899 19.6899 19.7313 19.7313 19.8365 19.8365 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 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 0.1652 ( 2532 PWs) bands (ev): -0.5561 -0.5561 -0.5273 -0.5273 -0.5189 -0.5189 -0.5014 -0.5014 0.2505 0.2505 0.2679 0.2679 0.2928 0.2928 0.3316 0.3316 0.3625 0.3625 0.4410 0.4410 4.4125 4.4125 7.8014 7.8014 10.3359 10.3359 11.0526 11.0526 11.1613 11.1613 11.2612 11.2612 11.6159 11.6159 11.7085 11.7085 11.9240 11.9240 11.9777 11.9777 12.0557 12.0557 12.1572 12.1572 12.8436 12.8436 12.9038 12.9038 12.9345 12.9345 13.2350 13.2350 13.2990 13.2990 13.3567 13.3567 13.3737 13.3737 13.6703 13.6703 13.6947 13.6947 13.7398 13.7398 15.6433 15.6433 15.6997 15.6997 16.2513 16.2513 17.7309 17.7309 18.1211 18.1211 19.4015 19.4015 19.6825 19.6825 19.9763 19.9764 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 k = 0.0000 0.1650 0.3304 ( 2548 PWs) bands (ev): -0.5358 -0.5358 -0.5241 -0.5241 -0.5175 -0.5175 -0.5043 -0.5043 0.2462 0.2462 0.2510 0.2510 0.3371 0.3371 0.3657 0.3657 0.3772 0.3772 0.4004 0.4004 5.1423 5.1423 6.3204 6.3204 10.7082 10.7082 11.0510 11.0510 11.1530 11.1530 11.3463 11.3463 11.5197 11.5197 11.6481 11.6481 12.0045 12.0045 12.0559 12.0559 12.0734 12.0734 12.1827 12.1827 12.8170 12.8170 12.9652 12.9652 13.0927 13.0927 13.2021 13.2021 13.2325 13.2325 13.2590 13.2590 13.4177 13.4177 13.4508 13.4508 13.5174 13.5174 13.5911 13.5911 16.1205 16.1205 16.8044 16.8044 16.9904 16.9904 17.9008 17.9008 18.0993 18.0993 18.2875 18.2875 18.8939 18.8939 20.4703 20.4703 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 k = 0.0000 0.3299-0.0000 ( 2512 PWs) bands (ev): -0.5585 -0.5585 -0.5273 -0.5273 -0.5227 -0.5227 -0.5087 -0.5087 0.2494 0.2494 0.2594 0.2594 0.3057 0.3057 0.3173 0.3173 0.3603 0.3603 0.4418 0.4418 4.8851 4.8851 8.6647 8.6647 10.0948 10.0948 10.4610 10.4610 11.1384 11.1384 11.3106 11.3106 11.8398 11.8398 11.8612 11.8612 11.9571 11.9571 12.0199 12.0199 12.0849 12.0849 12.1452 12.1452 12.6800 12.6800 12.9071 12.9071 12.9278 12.9278 13.0295 13.0295 13.1673 13.1673 13.3191 13.3191 13.3407 13.3407 13.6565 13.6565 13.7809 13.7809 14.0415 14.0415 14.0916 14.0916 14.4379 14.4379 14.5934 14.5934 17.3813 17.3813 17.9046 17.9046 18.0674 18.0674 19.7932 19.7932 20.7746 20.7746 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 0.9976 0.9976 0.9128 0.9128 0.0000 0.0000 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 0.1652 ( 2526 PWs) bands (ev): -0.5497 -0.5497 -0.5277 -0.5277 -0.5192 -0.5192 -0.5032 -0.5032 0.2473 0.2473 0.2742 0.2742 0.3028 0.3028 0.3268 0.3268 0.3668 0.3668 0.4291 0.4291 5.1267 5.1267 8.2313 8.2313 9.6094 9.6094 10.6229 10.6229 11.3260 11.3260 11.5537 11.5537 11.5992 11.5992 11.7874 11.7874 11.8954 11.8954 11.9610 11.9610 12.1868 12.1868 12.3317 12.3317 12.7172 12.7172 12.7741 12.7741 12.8688 12.8688 13.0281 13.0281 13.1221 13.1221 13.3103 13.3103 13.3410 13.3410 13.5086 13.5086 13.6796 13.6796 13.7109 13.7109 14.2009 14.2009 14.9432 14.9432 15.2604 15.2604 16.8594 16.8594 17.5622 17.5622 18.6651 18.6651 19.2264 19.2264 20.4708 20.4708 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 0.0034 0.0034 0.0000 0.0000 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 0.3304 ( 2533 PWs) bands (ev): -0.5363 -0.5363 -0.5291 -0.5291 -0.5084 -0.5084 -0.4985 -0.4985 0.2557 0.2557 0.2688 0.2688 0.3249 0.3249 0.3514 0.3514 0.3692 0.3692 0.3990 0.3990 5.8435 5.8435 6.9762 6.9762 9.8888 9.8888 10.4343 10.4343 11.3919 11.3919 11.4724 11.4724 11.5428 11.5428 11.6402 11.6402 12.0196 12.0196 12.0937 12.0937 12.1494 12.1494 12.3542 12.3542 12.6693 12.6693 12.7393 12.7393 12.9378 12.9378 13.0158 13.0158 13.0678 13.0678 13.2152 13.2152 13.3587 13.3587 13.3899 13.3899 13.4350 13.4350 13.5201 13.5201 14.5119 14.5119 14.9563 14.9563 15.8417 15.8417 17.1301 17.1301 17.6921 17.6921 18.0696 18.0696 19.1597 19.1597 21.9766 21.9766 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 k = 0.0000 0.4949-0.0000 ( 2522 PWs) bands (ev): -0.5496 -0.5496 -0.5344 -0.5344 -0.5262 -0.5262 -0.5097 -0.5097 0.2499 0.2499 0.2541 0.2541 0.3044 0.3044 0.3212 0.3212 0.3748 0.3748 0.4373 0.4373 6.0129 6.0129 7.5741 7.5741 9.5944 9.5944 11.0772 11.0772 11.3512 11.3512 11.6182 11.6182 11.7672 11.7672 11.8987 11.8987 12.0372 12.0372 12.2071 12.2071 12.2201 12.2201 12.2870 12.2870 12.5152 12.5152 12.7301 12.7301 12.7486 12.7486 12.8547 12.8547 13.1148 13.1148 13.2987 13.2987 13.3969 13.3969 13.4815 13.4815 13.5978 13.5978 13.7838 13.7838 13.7947 13.7947 14.0357 14.0357 14.1620 14.1620 16.6642 16.6642 16.9541 16.9541 17.4437 17.4437 19.4811 19.4811 20.4688 20.4688 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 0.9984 0.9984 0.0556 0.0556 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 0.1652 ( 2523 PWs) bands (ev): -0.5448 -0.5448 -0.5311 -0.5311 -0.5173 -0.5173 -0.5062 -0.5062 0.2434 0.2434 0.2874 0.2874 0.3079 0.3079 0.3179 0.3179 0.3644 0.3644 0.4289 0.4289 6.2410 6.2410 7.7691 7.7691 9.2124 9.2124 10.4635 10.4635 11.2922 11.2922 11.6544 11.6544 11.7981 11.7981 11.9392 11.9392 11.9597 11.9597 11.9785 11.9785 12.3462 12.3462 12.4168 12.4168 12.5169 12.5169 12.6235 12.6235 12.7867 12.7867 12.8454 12.8454 13.0231 13.0231 13.2702 13.2702 13.3506 13.3506 13.4044 13.4044 13.4806 13.4806 13.6428 13.6428 13.7828 13.7828 14.1964 14.1964 14.2624 14.2624 17.2268 17.2268 17.5474 17.5474 18.2592 18.2592 18.4481 18.4481 19.5945 19.5945 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 0.0047 0.0047 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 0.3304 ( 2520 PWs) bands (ev): -0.5357 -0.5357 -0.5289 -0.5289 -0.5033 -0.5033 -0.4987 -0.4987 0.2630 0.2630 0.2903 0.2903 0.3142 0.3142 0.3303 0.3303 0.3628 0.3628 0.4031 0.4031 6.9064 6.9064 7.8294 7.8294 8.7079 8.7079 9.5434 9.5434 11.3042 11.3042 11.6591 11.6591 11.6887 11.6887 11.7561 11.7561 12.0059 12.0059 12.0629 12.0629 12.2294 12.2294 12.3058 12.3058 12.5168 12.5168 12.6336 12.6336 12.7847 12.7847 12.8935 12.8935 13.0320 13.0320 13.2547 13.2547 13.2741 13.2741 13.3315 13.3315 13.3699 13.3699 13.4182 13.4182 13.8416 13.8416 13.9892 13.9892 15.2597 15.2597 16.6451 16.6451 17.5825 17.5825 17.9692 17.9692 20.1046 20.1046 21.5895 21.5895 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2527 PWs) bands (ev): -0.5612 -0.5612 -0.5265 -0.5265 -0.5216 -0.5216 -0.5074 -0.5074 0.2480 0.2480 0.2629 0.2629 0.3080 0.3080 0.3119 0.3119 0.3559 0.3559 0.4446 0.4446 4.6482 4.6482 8.8101 8.8101 10.2875 10.2875 10.6329 10.6329 10.7667 10.7667 11.2012 11.2012 11.8197 11.8197 11.8818 11.8818 11.9741 11.9741 11.9754 11.9754 12.0284 12.0284 12.1010 12.1010 12.7206 12.7206 12.9059 12.9059 12.9477 12.9477 13.1225 13.1225 13.1981 13.1981 13.3314 13.3314 13.3532 13.3532 13.6521 13.6521 13.7960 13.7960 14.0752 14.0752 14.4858 14.4858 14.5197 14.5197 14.5917 14.5917 18.3755 18.3755 18.6615 18.6615 18.7335 18.7335 19.2006 19.2006 19.2767 19.2767 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 0.9720 0.9720 0.0000 0.0000 0.0000 0.0000 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 0.1652 ( 2519 PWs) bands (ev): -0.5516 -0.5516 -0.5250 -0.5250 -0.5215 -0.5215 -0.5022 -0.5022 0.2501 0.2501 0.2678 0.2678 0.3026 0.3026 0.3275 0.3275 0.3681 0.3681 0.4302 0.4302 4.8911 4.8911 8.1199 8.1199 9.9690 9.9690 10.7034 10.7034 11.1994 11.1994 11.3938 11.3938 11.6711 11.6711 11.7023 11.7023 11.9184 11.9184 11.9744 11.9744 12.1323 12.1323 12.2949 12.2949 12.7401 12.7401 12.8040 12.8040 12.9036 12.9036 13.0992 13.0992 13.1722 13.1722 13.3143 13.3143 13.3632 13.3632 13.5523 13.5523 13.6832 13.6832 13.7268 13.7268 14.7033 14.7033 14.7750 14.7750 15.6372 15.6372 16.9608 16.9608 17.8961 17.8961 19.0683 19.0683 19.2653 19.2653 20.4786 20.4786 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 k = 0.1429 0.2474 0.3304 ( 2525 PWs) bands (ev): -0.5364 -0.5364 -0.5281 -0.5281 -0.5106 -0.5106 -0.4992 -0.4992 0.2542 0.2542 0.2621 0.2621 0.3291 0.3291 0.3567 0.3567 0.3725 0.3725 0.3961 0.3961 5.6135 5.6135 6.7643 6.7643 10.2477 10.2477 10.6633 10.6633 11.2188 11.2188 11.4183 11.4183 11.5609 11.5609 11.6172 11.6172 12.0197 12.0197 12.0970 12.0970 12.1181 12.1181 12.3193 12.3193 12.7173 12.7173 12.7767 12.7767 12.9819 12.9819 13.1021 13.1021 13.1318 13.1318 13.2008 13.2008 13.3792 13.3792 13.4034 13.4034 13.4323 13.4323 13.5640 13.5640 15.2347 15.2347 15.2438 15.2438 15.9089 15.9089 16.0048 16.0048 18.6810 18.6810 19.6146 19.6146 19.6805 19.6805 20.2576 20.2576 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 k = 0.1429 0.4124-0.0000 ( 2508 PWs) bands (ev): -0.5547 -0.5547 -0.5280 -0.5280 -0.5230 -0.5230 -0.5128 -0.5128 0.2433 0.2433 0.2579 0.2579 0.3027 0.3027 0.3260 0.3260 0.3713 0.3713 0.4371 0.4371 5.5807 5.5807 8.2609 8.2609 9.7304 9.7304 10.7673 10.7673 10.9031 10.9031 11.3206 11.3206 11.8385 11.8385 12.0037 12.0037 12.0631 12.0631 12.1471 12.1471 12.1691 12.1691 12.2374 12.2374 12.6251 12.6251 12.7360 12.7360 12.8142 12.8142 12.9834 12.9834 13.1220 13.1220 13.2563 13.2563 13.3969 13.3969 13.5410 13.5410 13.6386 13.6386 13.7414 13.7414 13.8621 13.8621 14.0763 14.0763 14.4578 14.4578 17.1582 17.1582 17.2849 17.2849 18.3925 18.3925 18.6449 18.6449 19.6203 19.6203 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 0.9698 0.9698 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 0.1652 ( 2513 PWs) bands (ev): -0.5471 -0.5471 -0.5285 -0.5285 -0.5168 -0.5168 -0.5061 -0.5061 0.2469 0.2469 0.2729 0.2729 0.3116 0.3116 0.3225 0.3225 0.3695 0.3695 0.4238 0.4238 5.8164 5.8164 8.2846 8.2846 9.4057 9.4057 10.2204 10.2204 11.1543 11.1543 11.4567 11.4567 11.6597 11.6597 11.9102 11.9102 11.9983 11.9983 12.0624 12.0624 12.2834 12.2834 12.3620 12.3620 12.5794 12.5794 12.6754 12.6754 12.8315 12.8315 12.9522 12.9522 13.0509 13.0509 13.2408 13.2408 13.3607 13.3607 13.4240 13.4240 13.5485 13.5485 13.6788 13.6788 13.8424 13.8424 14.1429 14.1429 14.8833 14.8833 16.3394 16.3394 17.5954 17.5954 18.7399 18.7399 19.5754 19.5754 20.7456 20.7456 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 0.1937 0.1937 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 0.3304 ( 2522 PWs) bands (ev): -0.5370 -0.5370 -0.5270 -0.5270 -0.5045 -0.5045 -0.4978 -0.4978 0.2643 0.2643 0.2796 0.2796 0.3202 0.3202 0.3405 0.3405 0.3616 0.3616 0.3957 0.3957 6.5094 6.5094 7.5583 7.5583 9.3835 9.3835 10.0035 10.0035 11.0000 11.0000 11.3773 11.3773 11.6295 11.6295 11.7103 11.7103 12.0418 12.0418 12.1155 12.1155 12.1927 12.1927 12.3427 12.3427 12.5414 12.5414 12.6125 12.6125 12.8844 12.8844 12.9649 12.9649 13.0755 13.0755 13.2155 13.2155 13.2754 13.2754 13.3224 13.3224 13.3933 13.3933 13.4611 13.4611 14.1053 14.1053 14.4652 14.4652 14.7315 14.7315 15.5123 15.5123 19.0292 19.0292 19.6427 19.6427 19.9725 19.9725 21.9857 21.9857 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 0.7916 0.7916 0.0000 0.0000 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 ( 2530 PWs) bands (ev): -0.5518 -0.5518 -0.5321 -0.5321 -0.5257 -0.5257 -0.5109 -0.5109 0.2431 0.2431 0.2552 0.2552 0.2977 0.2977 0.3336 0.3336 0.3763 0.3763 0.4362 0.4362 6.6368 6.6368 7.2087 7.2087 9.4257 9.4257 10.9218 10.9218 11.2969 11.2969 11.3269 11.3269 11.7311 11.7311 12.0134 12.0134 12.0941 12.0941 12.2062 12.2062 12.3738 12.3738 12.4357 12.4357 12.5114 12.5114 12.6503 12.6503 12.7215 12.7215 12.8498 12.8498 13.1046 13.1046 13.2065 13.2065 13.3544 13.3544 13.3830 13.3830 13.4585 13.4585 13.6080 13.6080 13.9131 13.9131 14.0145 14.0145 14.4618 14.4618 16.5385 16.5385 16.6100 16.6100 18.2525 18.2525 18.5138 18.5138 19.4318 19.4318 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1652 ( 2527 PWs) bands (ev): -0.5461 -0.5461 -0.5278 -0.5278 -0.5184 -0.5184 -0.5063 -0.5063 0.2451 0.2451 0.2786 0.2786 0.3032 0.3032 0.3315 0.3315 0.3655 0.3655 0.4242 0.4242 6.8442 6.8442 7.4345 7.4345 9.3021 9.3021 10.5337 10.5337 10.6729 10.6729 11.5436 11.5436 11.7236 11.7236 11.9292 11.9292 12.0741 12.0741 12.0981 12.0981 12.3630 12.3630 12.4491 12.4491 12.5083 12.5083 12.5979 12.5979 12.7677 12.7677 12.8461 12.8461 13.0346 13.0346 13.2052 13.2052 13.3346 13.3346 13.3890 13.3890 13.4697 13.4697 13.5912 13.5912 13.8048 13.8048 13.8890 13.8890 14.2249 14.2249 16.3595 16.3595 17.8738 17.8738 18.6434 18.6434 18.6978 18.6978 20.5311 20.5311 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 0.0006 0.0006 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 0.3304 ( 2517 PWs) bands (ev): -0.5378 -0.5378 -0.5235 -0.5235 -0.5038 -0.5038 -0.4981 -0.4981 0.2690 0.2690 0.2909 0.2909 0.3176 0.3176 0.3280 0.3280 0.3559 0.3559 0.3968 0.3968 7.4365 7.4365 7.9397 7.9397 8.7319 8.7319 9.3807 9.3807 10.7795 10.7795 11.3195 11.3195 11.7283 11.7283 11.7457 11.7457 12.0472 12.0472 12.1568 12.1568 12.2198 12.2198 12.3455 12.3455 12.4484 12.4484 12.5492 12.5492 12.8315 12.8315 12.8842 12.8842 13.1397 13.1397 13.2126 13.2126 13.2492 13.2492 13.3294 13.3294 13.3812 13.3812 13.4258 13.4258 13.8048 13.8048 13.8619 13.8619 14.5796 14.5796 15.3866 15.3866 18.9458 18.9458 19.6871 19.6871 20.6957 20.6957 21.2362 21.2362 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 k = 0.2857 0.4949-0.0000 ( 2538 PWs) bands (ev): -0.5557 -0.5557 -0.5269 -0.5269 -0.5242 -0.5242 -0.5134 -0.5134 0.2389 0.2389 0.2538 0.2538 0.2928 0.2928 0.3483 0.3483 0.3713 0.3713 0.4356 0.4356 6.6366 6.6366 7.7220 7.7220 8.9747 8.9747 10.6294 10.6294 11.0237 11.0237 11.4397 11.4397 11.8069 11.8069 11.9929 11.9929 12.0807 12.0807 12.1525 12.1525 12.2406 12.2406 12.5657 12.5657 12.6067 12.6067 12.7066 12.7066 12.7511 12.7511 13.0061 13.0061 13.0350 13.0350 13.1190 13.1190 13.3229 13.3229 13.3474 13.3474 13.4678 13.4678 13.5672 13.5672 13.9018 13.9018 14.0103 14.0103 14.9488 14.9488 16.1432 16.1432 16.9234 16.9234 17.1715 17.1715 18.9017 18.9017 20.9479 20.9479 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 0.9998 0.9998 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 0.1652 ( 2522 PWs) bands (ev): -0.5477 -0.5477 -0.5246 -0.5246 -0.5183 -0.5183 -0.5066 -0.5066 0.2487 0.2487 0.2694 0.2694 0.2979 0.2979 0.3453 0.3453 0.3665 0.3665 0.4177 0.4177 6.8535 6.8535 7.8875 7.8875 9.1853 9.1853 10.0460 10.0460 10.6956 10.6956 11.4155 11.4155 11.7139 11.7139 11.8212 11.8212 12.0865 12.0865 12.2244 12.2244 12.2397 12.2397 12.4423 12.4423 12.5421 12.5421 12.6645 12.6645 12.7822 12.7822 13.0010 13.0010 13.0523 13.0523 13.1303 13.1303 13.3284 13.3284 13.3825 13.3825 13.4768 13.4768 13.5610 13.5610 13.6241 13.6241 13.9296 13.9296 14.7055 14.7055 15.1736 15.1736 18.0303 18.0303 18.9534 18.9534 20.0759 20.0759 21.1450 21.1452 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 k = 0.2857 0.4949 0.3304 ( 2517 PWs) bands (ev): -0.5391 -0.5391 -0.5179 -0.5179 -0.5064 -0.5064 -0.4969 -0.4969 0.2740 0.2740 0.2909 0.2909 0.3136 0.3136 0.3373 0.3373 0.3502 0.3502 0.3873 0.3873 7.4683 7.4683 8.1036 8.1036 9.2396 9.2396 9.5530 9.5530 10.1126 10.1126 10.8026 10.8026 11.7277 11.7277 11.7517 11.7517 12.1150 12.1150 12.1668 12.1668 12.2257 12.2257 12.2978 12.2978 12.4441 12.4441 12.5224 12.5224 12.8450 12.8450 12.9914 12.9914 13.1217 13.1217 13.2126 13.2126 13.2726 13.2726 13.3229 13.3229 13.4008 13.4008 13.4847 13.4847 13.7945 13.7945 13.9572 13.9572 14.3269 14.3269 14.5195 14.5195 20.5265 20.5265 21.3923 21.3923 21.7048 21.7048 21.7744 21.7744 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 the Fermi energy is 14.1235 ev ! total energy = -682.57790589 Ry Harris-Foulkes estimate = -682.57790589 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.11969514 Ry hartree contribution = 131.96238035 Ry xc contribution = -259.93948348 Ry ewald contribution = -468.48085893 Ry smearing contrib. (-TS) = -0.00024869 Ry convergence has been achieved in 10 iterations Writing output data file InNi2.save init_run : 1.40s CPU 1.49s WALL ( 1 calls) electrons : 40.95s CPU 41.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.20s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 35.10s CPU 35.79s WALL ( 10 calls) sum_band : 5.05s CPU 5.14s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.78s CPU 0.82s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 504 calls) cegterg : 33.93s CPU 34.56s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.62s WALL ( 240 calls) addusdens : 0.26s CPU 0.26s WALL ( 10 calls) Called by *egterg: h_psi : 19.09s CPU 19.45s WALL ( 975 calls) s_psi : 1.86s CPU 1.97s WALL ( 975 calls) g_psi : 0.04s CPU 0.03s WALL ( 711 calls) cdiaghg : 11.04s CPU 11.28s WALL ( 951 calls) cegterg:over : 1.18s CPU 1.15s WALL ( 711 calls) cegterg:upda : 0.71s CPU 0.73s WALL ( 711 calls) cegterg:last : 0.29s CPU 0.28s WALL ( 240 calls) cdiaghg:chol : 0.54s CPU 0.66s WALL ( 951 calls) cdiaghg:inve : 0.50s CPU 0.47s WALL ( 951 calls) cdiaghg:para : 0.80s CPU 0.86s WALL ( 1902 calls) Called by h_psi: h_psi:vloc : 14.69s CPU 15.18s WALL ( 975 calls) h_psi:vnl : 4.34s CPU 4.23s WALL ( 975 calls) add_vuspsi : 2.49s CPU 2.42s WALL ( 975 calls) General routines calbec : 2.36s CPU 2.35s WALL ( 1215 calls) fft : 0.06s CPU 0.06s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 16.28s CPU 16.69s WALL ( 263680 calls) interpolate : 0.04s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 6.48s CPU 6.56s WALL ( 264089 calls) PWSCF : 45.36s CPU 47.21s WALL This run was terminated on: 19:34:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=