Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:48:12 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 19 5 808 495 79 Max 27 20 6 812 519 84 Sum 955 685 199 29165 18231 2919 bravais-lattice index = 14 lattice parameter (alat) = 7.5457 a.u. unit-cell volume = 463.3874 (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 = 44.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.545676 celldm(2)= 1.000000 celldm(3)= 1.245430 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 1.245430 ) 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 0.802936 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 ) ( 0.6227148 ) 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 0.1605872), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3211743), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1605872), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3211743), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1605872), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3211743), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1605872), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3211743), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1605872), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3211743), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1605872), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3211743), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1605872), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3211743), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1605872), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3211743), 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: 29165 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 18231 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 134, 80) NL pseudopotentials 0.21 Mb ( 67, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 812) G-vector shells 0.00 Mb ( 403) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 134, 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 65.99358, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 6.1 secs total energy = -743.78103309 Ry Harris-Foulkes estimate = -744.52976712 Ry estimated scf accuracy < 0.87839603 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.2 total cpu time spent up to now is 10.6 secs total energy = -743.16009417 Ry Harris-Foulkes estimate = -745.80119541 Ry estimated scf accuracy < 9.74535017 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.1 total cpu time spent up to now is 14.2 secs total energy = -744.26755180 Ry Harris-Foulkes estimate = -744.52515007 Ry estimated scf accuracy < 1.83703231 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.2 total cpu time spent up to now is 16.5 secs total energy = -744.39591670 Ry Harris-Foulkes estimate = -744.40352454 Ry estimated scf accuracy < 0.02795059 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 3.6 total cpu time spent up to now is 20.3 secs total energy = -744.40323336 Ry Harris-Foulkes estimate = -744.40380678 Ry estimated scf accuracy < 0.00099795 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 3.2 total cpu time spent up to now is 24.0 secs total energy = -744.40346437 Ry Harris-Foulkes estimate = -744.40351143 Ry estimated scf accuracy < 0.00030275 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 1.1 total cpu time spent up to now is 26.2 secs total energy = -744.40348880 Ry Harris-Foulkes estimate = -744.40348935 Ry estimated scf accuracy < 0.00000351 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.8 total cpu time spent up to now is 30.3 secs total energy = -744.40349043 Ry Harris-Foulkes estimate = -744.40349066 Ry estimated scf accuracy < 0.00000147 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 32.6 secs total energy = -744.40349053 Ry Harris-Foulkes estimate = -744.40349053 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.1 total cpu time spent up to now is 35.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2257 PWs) bands (ev): -0.4311 -0.4311 -0.4079 -0.4079 -0.3976 -0.3976 -0.3880 -0.3880 0.0200 0.0200 0.0276 0.0276 0.0492 0.0492 0.0502 0.0502 0.0536 0.0536 0.1274 0.1274 3.1572 3.1572 7.9701 7.9701 9.3020 9.3020 10.4298 10.4298 10.4453 10.4453 11.2423 11.2423 11.4381 11.4381 11.4964 11.4964 11.5054 11.5054 11.5266 11.5266 11.7563 11.7563 11.8056 11.8056 12.8025 12.8025 12.9063 12.9063 13.0707 13.0707 13.4303 13.4303 13.4410 13.4410 13.4776 13.4776 13.5365 13.5365 13.9770 13.9770 14.0391 14.0391 14.0692 14.0692 14.9388 14.9388 18.2861 18.2861 18.2868 18.2868 18.3511 18.3511 18.3765 18.3765 18.5462 18.5462 20.1399 20.1399 20.5466 20.5466 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 0.1606 ( 2264 PWs) bands (ev): -0.4242 -0.4242 -0.4067 -0.4067 -0.3966 -0.3966 -0.3906 -0.3906 0.0178 0.0178 0.0316 0.0316 0.0386 0.0386 0.0589 0.0589 0.0714 0.0714 0.1192 0.1192 3.4091 3.4091 6.8431 6.8431 10.1256 10.1256 10.4743 10.4743 10.4912 10.4912 11.1557 11.1557 11.1942 11.1942 11.3345 11.3345 11.6842 11.6842 11.7269 11.7269 11.7472 11.7472 11.7815 11.7815 12.9616 12.9616 12.9749 12.9749 13.0304 13.0304 13.4353 13.4353 13.4391 13.4391 13.4769 13.4769 13.5308 13.5308 13.7477 13.7477 13.9638 13.9638 13.9838 13.9838 15.7987 15.7987 18.4167 18.4167 18.4305 18.4305 18.5977 18.5977 18.6411 18.6411 18.6803 18.6803 19.4087 19.4087 20.3166 20.3166 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 0.3212 ( 2270 PWs) bands (ev): -0.4096 -0.4096 -0.4028 -0.4028 -0.3986 -0.3986 -0.3967 -0.3967 0.0161 0.0161 0.0194 0.0194 0.0659 0.0659 0.0746 0.0746 0.0804 0.0804 0.0965 0.0965 4.1550 4.1550 5.3470 5.3470 10.6118 10.6118 10.6326 10.6326 10.8470 10.8470 10.8755 10.8755 10.9424 10.9424 11.3676 11.3676 11.7512 11.7512 11.7622 11.7622 11.7740 11.7740 11.7884 11.7884 12.9136 12.9136 13.2144 13.2144 13.2708 13.2708 13.3360 13.3360 13.3964 13.3964 13.4431 13.4431 13.5507 13.5507 13.5663 13.5663 13.7519 13.7519 13.7626 13.7626 17.6842 17.6842 18.6542 18.6542 18.8199 18.8199 18.8703 18.8703 19.0671 19.0671 19.4799 19.4799 19.5021 19.5021 19.5460 19.5460 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 ( 2270 PWs) bands (ev): -0.4282 -0.4282 -0.4074 -0.4074 -0.3979 -0.3979 -0.3910 -0.3910 0.0207 0.0207 0.0268 0.0268 0.0453 0.0453 0.0493 0.0493 0.0633 0.0633 0.1219 0.1219 3.4202 3.4202 7.9828 7.9828 9.4924 9.4924 10.4464 10.4464 10.5649 10.5649 10.8136 10.8136 11.5001 11.5001 11.5590 11.5590 11.5687 11.5687 11.6000 11.6000 11.7407 11.7407 11.7896 11.7896 12.7763 12.7763 12.9108 12.9108 13.0157 13.0157 13.3256 13.3256 13.4126 13.4126 13.4243 13.4243 13.4492 13.4492 13.9655 13.9655 14.0317 14.0317 14.0554 14.0554 14.8630 14.8630 15.9111 15.9111 16.4413 16.4413 18.2314 18.2314 19.6568 19.6568 19.9127 19.9127 20.1958 20.1958 20.5084 20.5084 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 0.1606 ( 2267 PWs) bands (ev): -0.4220 -0.4220 -0.4060 -0.4060 -0.3986 -0.3986 -0.3908 -0.3908 0.0191 0.0191 0.0301 0.0301 0.0408 0.0408 0.0583 0.0583 0.0735 0.0735 0.1143 0.1143 3.6707 3.6707 7.0204 7.0204 9.8410 9.8410 10.6051 10.6051 10.7436 10.7436 10.8329 10.8329 11.2614 11.2614 11.3352 11.3352 11.6754 11.6754 11.7575 11.7575 11.7815 11.7815 11.8900 11.8900 12.8625 12.8625 12.9101 12.9101 12.9641 12.9641 13.3329 13.3329 13.3950 13.3950 13.4353 13.4353 13.4556 13.4556 13.7988 13.7988 13.8824 13.8824 13.9562 13.9562 15.7918 15.7918 16.0901 16.0901 16.6968 16.6968 18.0813 18.0813 18.6580 18.6580 19.7351 19.7351 20.1466 20.1466 20.7753 20.7753 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 0.3212 ( 2275 PWs) bands (ev): -0.4103 -0.4103 -0.4032 -0.4032 -0.3999 -0.3999 -0.3927 -0.3927 0.0185 0.0185 0.0219 0.0219 0.0623 0.0623 0.0738 0.0738 0.0798 0.0798 0.0938 0.0938 4.4104 4.4104 5.5844 5.5844 10.2360 10.2360 10.6096 10.6096 10.7345 10.7345 10.9599 10.9599 11.1363 11.1363 11.2839 11.2839 11.7799 11.7799 11.8086 11.8086 11.8216 11.8216 11.9248 11.9248 12.8654 12.8654 13.0300 13.0300 13.1560 13.1560 13.2884 13.2884 13.3143 13.3143 13.3477 13.3477 13.5355 13.5355 13.5650 13.5650 13.6739 13.6739 13.7598 13.7598 16.5071 16.5071 17.1325 17.1325 17.4203 17.4203 17.9489 17.9489 18.5115 18.5115 18.8690 18.8690 19.3820 19.3820 20.8979 20.8979 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 ( 2282 PWs) bands (ev): -0.4222 -0.4222 -0.4065 -0.4065 -0.4008 -0.4008 -0.3967 -0.3967 0.0204 0.0204 0.0246 0.0246 0.0444 0.0444 0.0501 0.0501 0.0742 0.0742 0.1135 0.1135 4.1930 4.1930 7.8455 7.8455 9.6662 9.6662 10.0009 10.0009 10.6909 10.6909 10.9114 10.9114 11.4821 11.4821 11.5356 11.5356 11.7405 11.7405 11.7584 11.7584 11.8776 11.8776 11.9630 11.9630 12.6359 12.6359 12.8460 12.8460 12.9394 12.9394 13.0310 13.0310 13.2633 13.2633 13.3610 13.3610 13.4006 13.4006 13.8326 13.8326 13.9980 13.9980 14.0456 14.0456 14.3003 14.3003 14.6757 14.6757 14.8756 14.8756 17.6442 17.6442 18.4262 18.4262 18.6100 18.6100 20.0364 20.0364 21.8252 21.8253 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 0.9913 0.9913 0.0000 0.0000 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 0.1606 ( 2282 PWs) bands (ev): -0.4176 -0.4176 -0.4061 -0.4061 -0.4009 -0.4009 -0.3931 -0.3931 0.0190 0.0190 0.0320 0.0320 0.0442 0.0442 0.0550 0.0550 0.0763 0.0763 0.1074 0.1074 4.4371 4.4371 7.4145 7.4145 9.2328 9.2328 10.1221 10.1221 10.9433 10.9433 11.1615 11.1615 11.2254 11.2254 11.4977 11.4977 11.5978 11.5978 11.7834 11.7834 11.9614 11.9614 12.1492 12.1492 12.6628 12.6628 12.7387 12.7387 12.8629 12.8629 13.0428 13.0428 13.1963 13.1963 13.3793 13.3793 13.4066 13.4066 13.6430 13.6430 13.8285 13.8285 13.8734 13.8734 14.4607 14.4607 15.2626 15.2626 15.3994 15.3994 17.0488 17.0488 18.3158 18.3158 19.0370 19.0370 19.7743 19.7743 20.9300 20.9300 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 0.0009 0.0009 0.0000 0.0000 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 0.3212 ( 2279 PWs) bands (ev): -0.4105 -0.4105 -0.4066 -0.4066 -0.3962 -0.3962 -0.3907 -0.3907 0.0230 0.0230 0.0293 0.0293 0.0553 0.0553 0.0675 0.0675 0.0773 0.0773 0.0925 0.0925 5.1519 5.1519 6.2530 6.2530 9.4366 9.4366 9.9343 9.9343 11.0415 11.0415 11.1216 11.1216 11.2276 11.2276 11.3027 11.3027 11.8216 11.8216 11.8316 11.8316 11.9367 11.9367 12.1393 12.1393 12.6605 12.6605 12.7636 12.7636 12.9286 12.9286 13.0420 13.0420 13.0920 13.0920 13.2637 13.2637 13.4439 13.4439 13.5210 13.5210 13.5738 13.5738 13.6516 13.6516 14.8088 14.8088 15.2576 15.2576 16.2013 16.2013 17.5152 17.5152 18.0921 18.0921 18.6310 18.6310 19.5597 19.5597 22.0820 22.0820 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 ( 2294 PWs) bands (ev): -0.4166 -0.4166 -0.4100 -0.4100 -0.4065 -0.4065 -0.3968 -0.3968 0.0214 0.0214 0.0220 0.0220 0.0413 0.0413 0.0511 0.0511 0.0822 0.0822 0.1103 0.1103 5.3793 5.3793 6.9706 6.9706 8.9312 8.9312 10.5740 10.5740 10.9345 10.9345 11.3085 11.3085 11.4194 11.4194 11.6217 11.6217 11.8549 11.8549 12.0112 12.0112 12.0967 12.0967 12.1028 12.1028 12.4131 12.4131 12.6689 12.6689 12.7257 12.7257 12.8022 12.8022 13.1287 13.1287 13.3350 13.3350 13.4396 13.4396 13.6173 13.6173 13.7196 13.7196 13.9111 13.9111 13.9852 13.9852 14.0117 14.0117 14.3555 14.3555 16.7340 16.7340 17.4046 17.4046 18.3035 18.3035 19.7938 19.7938 21.6575 21.6576 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 0.6629 0.6629 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 0.1606 ( 2281 PWs) bands (ev): -0.4149 -0.4149 -0.4080 -0.4080 -0.4016 -0.4016 -0.3952 -0.3952 0.0174 0.0174 0.0380 0.0380 0.0443 0.0443 0.0504 0.0504 0.0765 0.0765 0.1070 0.1070 5.6040 5.6040 7.1189 7.1189 8.6416 8.6416 9.9509 9.9509 10.8995 10.8995 11.3495 11.3495 11.4829 11.4829 11.6631 11.6631 11.7420 11.7420 11.8016 11.8016 12.2366 12.2366 12.2735 12.2735 12.4073 12.4073 12.5317 12.5317 12.7246 12.7246 12.7746 12.7746 13.0367 13.0367 13.3146 13.3146 13.4441 13.4441 13.5020 13.5020 13.5673 13.5673 13.7288 13.7288 13.9766 13.9766 14.3901 14.3901 14.5342 14.5342 17.3458 17.3458 18.2305 18.2305 18.6639 18.6639 18.8724 18.8724 20.3127 20.3127 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 0.1346 0.1346 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 0.3212 ( 2286 PWs) bands (ev): -0.4107 -0.4107 -0.4069 -0.4069 -0.3943 -0.3943 -0.3919 -0.3919 0.0264 0.0264 0.0382 0.0382 0.0482 0.0482 0.0581 0.0581 0.0755 0.0755 0.0952 0.0952 6.2424 6.2424 7.0537 7.0537 8.3374 8.3374 9.0620 9.0620 10.9377 10.9377 11.3350 11.3350 11.4269 11.4269 11.5290 11.5290 11.7932 11.7932 11.8264 11.8264 12.0705 12.0705 12.1193 12.1193 12.4676 12.4676 12.5799 12.5799 12.7097 12.7097 12.8429 12.8429 13.0552 13.0552 13.2846 13.2846 13.3148 13.3148 13.4009 13.4009 13.4953 13.4953 13.5602 13.5602 14.0500 14.0500 14.2138 14.2138 15.6066 15.6066 17.0298 17.0298 18.1721 18.1721 18.5999 18.5999 20.3483 20.3483 21.8769 21.8769 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 = 0.1429 0.2474-0.0000 ( 2278 PWs) bands (ev): -0.4241 -0.4241 -0.4061 -0.4061 -0.3994 -0.3994 -0.3957 -0.3957 0.0185 0.0185 0.0273 0.0273 0.0464 0.0464 0.0475 0.0475 0.0719 0.0719 0.1153 0.1153 3.9389 3.9389 7.9383 7.9383 9.8449 9.8449 10.2429 10.2429 10.3703 10.3703 10.7600 10.7600 11.5003 11.5003 11.5085 11.5085 11.6827 11.6827 11.7326 11.7326 11.8041 11.8041 11.8992 11.8992 12.7011 12.7011 12.8716 12.8716 12.9309 12.9309 13.1828 13.1828 13.2801 13.2801 13.3949 13.3949 13.4049 13.4049 13.8304 13.8304 14.0052 14.0052 14.0832 14.0832 14.7645 14.7645 14.8025 14.8025 14.8955 14.8955 18.7346 18.7346 18.8091 18.8091 18.8698 18.8698 20.0574 20.0574 20.2551 20.2551 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 0.1606 ( 2287 PWs) bands (ev): -0.4189 -0.4189 -0.4049 -0.4049 -0.4015 -0.4015 -0.3920 -0.3920 0.0199 0.0199 0.0291 0.0291 0.0450 0.0450 0.0554 0.0554 0.0765 0.0765 0.1082 0.1082 4.1855 4.1855 7.3159 7.3159 9.5273 9.5273 10.3019 10.3019 10.7772 10.7772 10.9949 10.9949 11.2927 11.2927 11.3730 11.3730 11.6273 11.6273 11.7904 11.7904 11.8765 11.8765 12.0873 12.0873 12.6875 12.6875 12.8065 12.8065 12.9058 12.9058 13.1512 13.1512 13.2565 13.2565 13.3681 13.3681 13.4507 13.4507 13.7044 13.7044 13.8026 13.8026 13.9191 13.9191 15.0237 15.0237 15.1041 15.1041 15.7487 15.7487 17.2640 17.2640 18.1927 18.1927 19.8422 19.8422 20.1793 20.1793 20.7465 20.7465 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 0.3212 ( 2282 PWs) bands (ev): -0.4105 -0.4105 -0.4059 -0.4059 -0.3973 -0.3973 -0.3906 -0.3906 0.0222 0.0222 0.0263 0.0263 0.0580 0.0580 0.0701 0.0701 0.0780 0.0780 0.0912 0.0912 4.9098 4.9098 6.0392 6.0392 9.7666 9.7666 10.1916 10.1916 10.8623 10.8623 11.0724 11.0724 11.1960 11.1960 11.2709 11.2709 11.8165 11.8165 11.8358 11.8358 11.8922 11.8922 12.0905 12.0905 12.7197 12.7197 12.8031 12.8031 13.0214 13.0214 13.1484 13.1484 13.1810 13.1810 13.2489 13.2489 13.4895 13.4895 13.5097 13.5097 13.5599 13.5599 13.7235 13.7235 15.5762 15.5762 15.6153 15.6153 16.2555 16.2555 16.3625 16.3625 18.6362 18.6362 20.3513 20.3513 20.3850 20.3850 20.6732 20.6732 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 ( 2287 PWs) bands (ev): -0.4201 -0.4201 -0.4075 -0.4075 -0.4029 -0.4029 -0.3981 -0.3981 0.0162 0.0162 0.0256 0.0256 0.0405 0.0405 0.0546 0.0546 0.0793 0.0793 0.1109 0.1109 4.9298 4.9298 7.5405 7.5405 9.2485 9.2485 10.3703 10.3703 10.4258 10.4258 10.9459 10.9459 11.4679 11.4679 11.7901 11.7901 11.8418 11.8418 11.8693 11.8693 11.9914 11.9914 12.0946 12.0946 12.5648 12.5648 12.6181 12.6181 12.7951 12.7951 12.9751 12.9751 13.1680 13.1680 13.3149 13.3149 13.4320 13.4320 13.6602 13.6602 13.7541 13.7541 13.8476 13.8476 14.0794 14.0794 14.1004 14.1004 14.7097 14.7097 17.3337 17.3337 17.5978 17.5978 18.5750 18.5750 19.5602 19.5602 20.6003 20.6003 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 = 0.1429 0.4124 0.1606 ( 2289 PWs) bands (ev): -0.4162 -0.4162 -0.4074 -0.4074 -0.4007 -0.4007 -0.3946 -0.3946 0.0187 0.0187 0.0304 0.0304 0.0464 0.0464 0.0542 0.0542 0.0778 0.0778 0.1047 0.1047 5.1644 5.1644 7.4946 7.4946 9.0059 9.0059 9.7740 9.7740 10.7852 10.7852 11.0609 11.0609 11.3115 11.3115 11.6167 11.6167 11.7902 11.7902 11.8515 11.8515 12.1090 12.1090 12.2370 12.2370 12.4540 12.4540 12.6157 12.6157 12.7840 12.7840 12.9373 12.9373 13.0790 13.0790 13.3233 13.3233 13.4095 13.4095 13.5171 13.5171 13.6491 13.6491 13.8086 13.8086 14.0417 14.0417 14.4041 14.4041 15.0877 15.0877 16.6475 16.6475 17.7790 17.7790 19.4588 19.4588 19.9604 19.9604 21.6108 21.6108 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 0.0523 0.0523 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 0.3212 ( 2286 PWs) bands (ev): -0.4115 -0.4115 -0.4057 -0.4057 -0.3950 -0.3950 -0.3907 -0.3907 0.0267 0.0267 0.0331 0.0331 0.0526 0.0526 0.0635 0.0635 0.0734 0.0734 0.0914 0.0914 5.8423 5.8423 6.8217 6.8217 8.9660 8.9660 9.5053 9.5053 10.6966 10.6966 11.0639 11.0639 11.2892 11.2892 11.3862 11.3862 11.8417 11.8417 11.8936 11.8936 12.0184 12.0184 12.1528 12.1528 12.4879 12.4879 12.5643 12.5643 12.8757 12.8757 12.9720 12.9720 13.0713 13.0713 13.2506 13.2506 13.3420 13.3420 13.3981 13.3981 13.5199 13.5199 13.5875 13.5875 14.3548 14.3548 14.7366 14.7366 15.0750 15.0750 15.8880 15.8880 19.2397 19.2397 20.2561 20.2561 20.5950 20.5950 22.4493 22.4493 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 0.6747 0.6747 0.0000 0.0000 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 ( 2288 PWs) bands (ev): -0.4186 -0.4186 -0.4106 -0.4106 -0.4052 -0.4052 -0.3965 -0.3965 0.0157 0.0157 0.0249 0.0249 0.0367 0.0367 0.0580 0.0580 0.0821 0.0821 0.1103 0.1103 5.9994 5.9994 6.6297 6.6297 8.8260 8.8260 10.5488 10.5488 10.8232 10.8232 10.9224 10.9224 11.3921 11.3921 11.8339 11.8339 11.9123 11.9123 11.9531 11.9531 12.2352 12.2352 12.2940 12.2940 12.4201 12.4201 12.5858 12.5858 12.6818 12.6818 12.7612 12.7612 13.0952 13.0952 13.2543 13.2543 13.4044 13.4044 13.4866 13.4866 13.5316 13.5316 13.7108 13.7108 13.9059 13.9059 14.1353 14.1353 14.7014 14.7014 16.6870 16.6870 16.9647 16.9647 18.4650 18.4650 19.4115 19.4115 20.3895 20.3895 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 = 0.1429 0.5774 0.1606 ( 2293 PWs) bands (ev): -0.4160 -0.4160 -0.4077 -0.4077 -0.4017 -0.4017 -0.3947 -0.3947 0.0177 0.0177 0.0326 0.0326 0.0421 0.0421 0.0576 0.0576 0.0765 0.0765 0.1050 0.1050 6.2006 6.2006 6.8278 6.8278 8.7149 8.7149 10.0557 10.0557 10.3328 10.3328 11.1788 11.1788 11.4169 11.4169 11.6650 11.6650 11.8491 11.8491 11.9198 11.9198 12.2849 12.2849 12.3327 12.3327 12.3896 12.3896 12.4924 12.4924 12.6793 12.6793 12.7660 12.7660 13.0333 13.0333 13.2729 13.2729 13.4016 13.4016 13.4955 13.4955 13.5230 13.5230 13.6426 13.6426 13.9586 13.9586 14.0971 14.0971 14.5217 14.5217 16.7362 16.7362 17.8568 17.8568 18.9291 18.9291 19.6249 19.6249 21.4030 21.4030 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 = 0.1429 0.5774 0.3212 ( 2293 PWs) bands (ev): -0.4125 -0.4125 -0.4038 -0.4038 -0.3946 -0.3946 -0.3918 -0.3918 0.0293 0.0293 0.0360 0.0360 0.0510 0.0510 0.0580 0.0580 0.0716 0.0716 0.0924 0.0924 6.7472 6.7472 7.1774 7.1774 8.3516 8.3516 8.9517 8.9517 10.4560 10.4560 10.9995 10.9995 11.4287 11.4287 11.4398 11.4398 11.8561 11.8561 11.9430 11.9430 12.0896 12.0896 12.1848 12.1848 12.3752 12.3752 12.4597 12.4597 12.7780 12.7780 12.8221 12.8221 13.1719 13.1719 13.2623 13.2623 13.2773 13.2773 13.4295 13.4295 13.4890 13.4890 13.5421 13.5421 14.0079 14.0079 14.0523 14.0523 14.9257 14.9257 15.7748 15.7748 19.4545 19.4545 20.3070 20.3070 21.0452 21.0452 21.5648 21.5648 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 ( 2278 PWs) bands (ev): -0.4214 -0.4214 -0.4104 -0.4104 -0.4026 -0.4026 -0.3968 -0.3968 0.0131 0.0131 0.0247 0.0247 0.0336 0.0336 0.0661 0.0661 0.0782 0.0782 0.1108 0.1108 6.0110 6.0110 7.0485 7.0485 8.6192 8.6192 10.1524 10.1524 10.6020 10.6020 10.9925 10.9925 11.4419 11.4419 11.6462 11.6462 11.9324 11.9324 12.0612 12.0612 12.1280 12.1280 12.3989 12.3989 12.5348 12.5348 12.5644 12.5644 12.6843 12.6843 13.0032 13.0032 13.0243 13.0243 13.1524 13.1524 13.3606 13.3606 13.4044 13.4044 13.5301 13.5301 13.6362 13.6362 13.9488 13.9488 14.1266 14.1266 15.2350 15.2350 16.4787 16.4787 17.0558 17.0558 17.2862 17.2862 19.8375 19.8375 21.9704 21.9704 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 0.1606 ( 2295 PWs) bands (ev): -0.4172 -0.4172 -0.4084 -0.4084 -0.4000 -0.4000 -0.3943 -0.3943 0.0184 0.0184 0.0300 0.0300 0.0378 0.0378 0.0652 0.0652 0.0758 0.0759 0.1024 0.1024 6.2197 6.2197 7.1849 7.1849 8.8213 8.8213 9.6038 9.6038 10.2656 10.2656 10.9881 10.9881 11.3833 11.3833 11.5042 11.5042 11.9257 11.9257 12.0776 12.0776 12.1194 12.1194 12.2892 12.2892 12.4435 12.4435 12.5608 12.5608 12.6848 12.6848 12.9970 12.9970 13.0461 13.0461 13.1764 13.1764 13.4101 13.4101 13.4746 13.4746 13.5321 13.5321 13.6271 13.6271 13.7215 13.7215 14.1514 14.1514 14.9996 14.9996 15.5243 15.5243 18.0946 18.0946 19.0231 19.0231 20.9312 20.9312 22.2058 22.2061 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 0.3212 ( 2299 PWs) bands (ev): -0.4137 -0.4137 -0.4012 -0.4012 -0.3949 -0.3949 -0.3917 -0.3917 0.0310 0.0310 0.0353 0.0353 0.0501 0.0501 0.0632 0.0632 0.0676 0.0676 0.0880 0.0880 6.7866 6.7866 7.3131 7.3131 8.9127 8.9127 9.1182 9.1182 9.7932 9.7932 10.4448 10.4448 11.4079 11.4079 11.4337 11.4337 11.9487 11.9487 12.0084 12.0084 12.0483 12.0483 12.1143 12.1143 12.3600 12.3600 12.4476 12.4476 12.7767 12.7767 12.9656 12.9656 13.1640 13.1640 13.2824 13.2824 13.3416 13.3416 13.4288 13.4288 13.5129 13.5129 13.5649 13.5649 13.9513 13.9513 14.1535 14.1535 14.6695 14.6695 14.8742 14.8742 20.4564 20.4564 21.5029 21.5029 22.7451 22.7451 22.8411 22.8411 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 14.3647 ev ! total energy = -744.40349053 Ry Harris-Foulkes estimate = -744.40349053 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -181.11693193 Ry hartree contribution = 186.79574037 Ry xc contribution = -254.59240170 Ry ewald contribution = -495.48966030 Ry smearing contrib. (-TS) = -0.00023698 Ry convergence has been achieved in 10 iterations Writing output data file GaNi2.save init_run : 1.16s CPU 1.24s WALL ( 1 calls) electrons : 32.21s CPU 32.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 27.12s CPU 27.52s WALL ( 10 calls) sum_band : 4.33s CPU 4.41s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.77s CPU 0.79s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 504 calls) cegterg : 26.09s CPU 26.42s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.62s WALL ( 240 calls) addusdens : 0.22s CPU 0.23s WALL ( 10 calls) Called by *egterg: h_psi : 13.76s CPU 14.01s WALL ( 891 calls) s_psi : 1.82s CPU 1.76s WALL ( 891 calls) g_psi : 0.03s CPU 0.03s WALL ( 627 calls) cdiaghg : 9.04s CPU 9.13s WALL ( 867 calls) cegterg:over : 0.97s CPU 0.93s WALL ( 627 calls) cegterg:upda : 0.57s CPU 0.56s WALL ( 627 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 240 calls) cdiaghg:chol : 0.50s CPU 0.53s WALL ( 867 calls) cdiaghg:inve : 0.32s CPU 0.36s WALL ( 867 calls) cdiaghg:para : 0.63s CPU 0.66s WALL ( 1734 calls) Called by h_psi: h_psi:vloc : 9.90s CPU 10.15s WALL ( 891 calls) h_psi:vnl : 3.84s CPU 3.83s WALL ( 891 calls) add_vuspsi : 2.15s CPU 2.17s WALL ( 891 calls) General routines calbec : 2.20s CPU 2.17s WALL ( 1131 calls) fft : 0.04s CPU 0.05s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 10.69s CPU 11.15s WALL ( 249528 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 5.20s CPU 5.59s WALL ( 249937 calls) PWSCF : 36.24s CPU 37.86s WALL This run was terminated on: 18:48:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=