Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:33:36 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 30 14 4 3120 1024 166 Max 32 15 5 3133 1059 183 Sum 1099 517 163 112431 37379 6221 bravais-lattice index = 14 lattice parameter (alat) = 6.1361 a.u. unit-cell volume = 762.7513 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 424.0000 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)= 6.136129 celldm(2)= 1.000000 celldm(3)= 3.812140 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 3.812140 ) 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 0.262320 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 O 6.00 15.99940 O( 1.00) Sc 11.00 44.95590 Sc( 1.00) Au 11.00 196.96660 Au( 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 ) ( -1.9060700 ) 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 ) ( 1.9060700 ) 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 ) ( -1.9060700 ) 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 ) ( -1.9060700 ) 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 ) ( 1.9060700 ) 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 ) ( 1.9060700 ) 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 ) ( 1.9060700 ) 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 ) ( -1.9060700 ) 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 ) ( 1.9060700 ) 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 ) ( 1.9060700 ) 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 ) ( -1.9060700 ) 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 ) ( -1.9060700 ) 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 = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0874399), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0874399), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0874399), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0874399), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0874399), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0874399), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0874399), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0874399), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0874399), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0874399), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0874399), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0874399), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 112431 G-vectors FFT dimensions: ( 45, 45, 160) Smooth grid: 37379 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 276, 82) NL pseudopotentials 0.40 Mb ( 138, 192) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.02 Mb ( 3121) G-vector shells 0.01 Mb ( 1440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 276, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.24 Mb ( 10125, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 67.99465, renormalised to 68.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.9 secs total energy = -494.48165402 Ry Harris-Foulkes estimate = -496.90269899 Ry estimated scf accuracy < 3.00387402 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 5.0 total cpu time spent up to now is 15.4 secs total energy = -494.11791778 Ry Harris-Foulkes estimate = -498.41632628 Ry estimated scf accuracy < 11.18943963 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 4.9 total cpu time spent up to now is 22.0 secs total energy = -496.30568286 Ry Harris-Foulkes estimate = -496.33592047 Ry estimated scf accuracy < 0.11308316 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 4.5 total cpu time spent up to now is 27.5 secs total energy = -496.30918052 Ry Harris-Foulkes estimate = -496.32508439 Ry estimated scf accuracy < 0.03870256 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 5.8 total cpu time spent up to now is 33.8 secs total energy = -496.31844858 Ry Harris-Foulkes estimate = -496.31889055 Ry estimated scf accuracy < 0.00132726 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.95E-06, avg # of iterations = 9.5 total cpu time spent up to now is 43.7 secs total energy = -496.31948318 Ry Harris-Foulkes estimate = -496.31983490 Ry estimated scf accuracy < 0.00074474 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.6 total cpu time spent up to now is 48.4 secs total energy = -496.31952716 Ry Harris-Foulkes estimate = -496.31960222 Ry estimated scf accuracy < 0.00018336 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 5.2 total cpu time spent up to now is 55.7 secs total energy = -496.31957855 Ry Harris-Foulkes estimate = -496.31964938 Ry estimated scf accuracy < 0.00012309 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 4.5 total cpu time spent up to now is 60.3 secs total energy = -496.31960436 Ry Harris-Foulkes estimate = -496.31960456 Ry estimated scf accuracy < 0.00000086 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 5.8 total cpu time spent up to now is 68.6 secs total energy = -496.31961831 Ry Harris-Foulkes estimate = -496.31962409 Ry estimated scf accuracy < 0.00002380 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 5.0 total cpu time spent up to now is 76.5 secs total energy = -496.31961704 Ry Harris-Foulkes estimate = -496.31961948 Ry estimated scf accuracy < 0.00000521 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 4.8 total cpu time spent up to now is 84.3 secs total energy = -496.31961821 Ry Harris-Foulkes estimate = -496.31961826 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 total cpu time spent up to now is 87.6 secs total energy = -496.31961821 Ry Harris-Foulkes estimate = -496.31961822 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 4.5 total cpu time spent up to now is 94.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4631 PWs) bands (ev): -39.2284 -39.2284 -39.2284 -39.2284 -18.1705 -18.1705 -18.1691 -18.1691 -17.6677 -17.6677 -17.6668 -17.6668 -17.4911 -17.4911 -17.4911 -17.4911 -8.9843 -8.9843 -8.8002 -8.8002 -7.9242 -7.9242 -7.6802 -7.6802 2.7175 2.7175 4.1722 4.1722 4.3807 4.3807 4.7066 4.7066 4.7983 4.7983 5.0898 5.0898 5.1513 5.1513 5.4253 5.4253 5.4458 5.4458 5.9281 5.9281 6.1707 6.1707 6.2705 6.2705 6.4513 6.4513 6.8125 6.8125 7.5154 7.5154 7.5394 7.5394 7.5423 7.5423 7.5539 7.5539 7.5899 7.5899 8.2562 8.2562 8.6271 8.6271 9.0505 9.0505 11.3682 11.3682 12.9673 12.9673 12.9681 12.9681 12.9694 12.9694 12.9725 12.9725 12.9750 12.9750 13.2640 13.2640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0874 ( 4613 PWs) bands (ev): -39.2284 -39.2284 -39.2284 -39.2284 -18.1701 -18.1701 -18.1695 -18.1695 -17.6674 -17.6674 -17.6670 -17.6670 -17.4911 -17.4911 -17.4911 -17.4911 -8.9449 -8.9449 -8.8543 -8.8543 -7.8553 -7.8553 -7.7348 -7.7348 2.9121 2.9121 3.4596 3.4596 4.7307 4.7307 4.7753 4.7753 5.1525 5.1525 5.1935 5.1935 5.1995 5.1995 5.3171 5.3171 5.3450 5.3450 6.0364 6.0364 6.0700 6.0700 6.1415 6.1415 6.4996 6.4996 6.9414 6.9414 6.9796 6.9796 7.2953 7.2953 7.5432 7.5432 7.5451 7.5451 8.0728 8.0728 8.4763 8.4763 8.5490 8.5490 8.9087 8.9087 11.7225 11.7225 12.4822 12.4822 12.9697 12.9697 12.9710 12.9710 12.9723 12.9723 12.9735 12.9735 13.3886 13.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4638 PWs) bands (ev): -39.2219 -39.2219 -39.2219 -39.2219 -18.1740 -18.1740 -18.1729 -18.1729 -17.6916 -17.6916 -17.6908 -17.6908 -17.5298 -17.5298 -17.5298 -17.5298 -8.8706 -8.8706 -8.6841 -8.6841 -7.9715 -7.9715 -7.7329 -7.7329 2.8287 2.8287 3.9803 3.9803 4.5000 4.5000 4.7622 4.7622 4.9378 4.9378 4.9943 4.9943 5.2308 5.2308 5.5134 5.5134 5.7807 5.7807 5.8663 5.8663 6.1381 6.1381 6.1763 6.1763 6.6763 6.6763 6.6992 6.6992 7.1894 7.1894 7.4270 7.4270 7.5625 7.5625 7.5904 7.5904 7.6368 7.6368 8.2298 8.2298 8.4980 8.4980 8.9459 8.9459 11.4995 11.4995 12.5495 12.5495 12.9455 12.9455 13.1279 13.1279 13.1403 13.1403 13.2550 13.2550 13.4421 13.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0874 ( 4653 PWs) bands (ev): -39.2219 -39.2219 -39.2219 -39.2219 -18.1737 -18.1737 -18.1732 -18.1732 -17.6914 -17.6914 -17.6910 -17.6910 -17.5299 -17.5299 -17.5298 -17.5298 -8.8317 -8.8317 -8.7404 -8.7404 -7.9023 -7.9023 -7.7849 -7.7849 3.0060 3.0060 3.4903 3.4903 4.7878 4.7878 4.8004 4.8004 5.0071 5.0071 5.0296 5.0296 5.2734 5.2734 5.3995 5.3995 5.7343 5.7343 6.0756 6.0756 6.1027 6.1027 6.3596 6.3596 6.4302 6.4302 6.8003 6.8003 6.9041 6.9041 7.1304 7.1304 7.5902 7.5902 7.5952 7.5952 7.9657 7.9657 8.3414 8.3414 8.4813 8.4813 8.8102 8.8102 11.7968 11.7968 12.3401 12.3401 12.9699 12.9699 13.0859 13.0859 13.1321 13.1321 13.1377 13.1377 13.5324 13.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4680 PWs) bands (ev): -39.2055 -39.2055 -39.2055 -39.2055 -18.2047 -18.2047 -18.2043 -18.2043 -17.7608 -17.7608 -17.7604 -17.7604 -17.5901 -17.5901 -17.5900 -17.5900 -8.6001 -8.6001 -8.4070 -8.4070 -8.0772 -8.0772 -7.8509 -7.8509 3.0944 3.0944 3.7438 3.7438 4.5317 4.5317 4.8068 4.8068 5.1093 5.1093 5.1682 5.1682 5.4536 5.4536 5.5385 5.5385 5.7099 5.7099 5.9933 5.9933 6.1235 6.1235 6.3605 6.3605 6.5083 6.5083 6.7880 6.7880 6.9994 6.9994 7.1724 7.1724 7.6669 7.6669 7.8121 7.8121 7.8621 7.8621 8.1822 8.1822 8.3132 8.3132 8.7522 8.7522 11.7995 11.7995 12.1405 12.1405 12.8651 12.8651 13.2825 13.2825 13.4867 13.4867 13.5107 13.5107 13.6046 13.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0874 ( 4664 PWs) bands (ev): -39.2055 -39.2055 -39.2055 -39.2055 -18.2046 -18.2046 -18.2044 -18.2044 -17.7607 -17.7607 -17.7605 -17.7605 -17.5901 -17.5901 -17.5900 -17.5900 -8.5641 -8.5641 -8.4731 -8.4731 -8.0028 -8.0028 -7.8952 -7.8952 3.2188 3.2188 3.5270 3.5270 4.6147 4.6147 4.7763 4.7763 5.1773 5.1773 5.2086 5.2086 5.4354 5.4354 5.5154 5.5154 5.6825 5.6825 5.9157 5.9157 6.2116 6.2116 6.4000 6.4000 6.5347 6.5347 6.8676 6.8676 6.9091 6.9091 7.0610 7.0610 7.7696 7.7696 7.8115 7.8115 7.8870 7.8870 8.0870 8.0870 8.4023 8.4023 8.6408 8.6408 11.9271 11.9271 12.0947 12.0947 12.9405 12.9405 13.1465 13.1465 13.4931 13.4931 13.5049 13.5049 13.6718 13.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4698 PWs) bands (ev): -39.1868 -39.1868 -39.1868 -39.1868 -18.2862 -18.2862 -18.2857 -18.2857 -17.8216 -17.8216 -17.8213 -17.8213 -17.6193 -17.6193 -17.6192 -17.6192 -8.4175 -8.4175 -8.2173 -8.2173 -8.0757 -8.0757 -7.8604 -7.8604 3.3296 3.3296 3.6851 3.6851 4.2672 4.2672 4.7029 4.7029 5.2229 5.2229 5.3069 5.3069 5.3558 5.3558 5.5398 5.5398 5.8232 5.8232 5.9262 5.9262 6.0516 6.0516 6.1726 6.1726 6.3206 6.3206 6.9228 6.9228 7.4392 7.4392 7.5313 7.5313 7.7977 7.7977 8.0584 8.0584 8.3264 8.3264 8.4488 8.4488 8.5234 8.5234 8.6716 8.6716 11.6802 11.6802 12.3316 12.3316 12.7747 12.7747 13.1985 13.1985 13.6173 13.6173 13.6545 13.6545 13.8207 13.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0874 ( 4698 PWs) bands (ev): -39.1868 -39.1868 -39.1868 -39.1868 -18.2861 -18.2861 -18.2858 -18.2858 -17.8215 -17.8215 -17.8213 -17.8213 -17.6193 -17.6193 -17.6193 -17.6193 -8.3845 -8.3845 -8.2966 -8.2966 -7.9926 -7.9926 -7.8972 -7.8972 3.3907 3.3907 3.5537 3.5537 4.4788 4.4788 4.8191 4.8191 4.9428 4.9428 5.1962 5.1962 5.3130 5.3130 5.4361 5.4361 5.8487 5.8487 5.8779 5.8779 6.2841 6.2841 6.3683 6.3683 6.4555 6.4555 6.7317 6.7317 7.4083 7.4083 7.4647 7.4647 7.8853 7.8853 7.9998 7.9998 8.3514 8.3514 8.4384 8.4384 8.5374 8.5374 8.6179 8.6179 11.8222 11.8222 12.1263 12.1263 12.9389 12.9389 13.1306 13.1306 13.6253 13.6253 13.6430 13.6430 13.8263 13.8271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4692 PWs) bands (ev): -39.1745 -39.1745 -39.1745 -39.1745 -18.3623 -18.3623 -18.3613 -18.3613 -17.8447 -17.8447 -17.8443 -17.8443 -17.6265 -17.6265 -17.6264 -17.6264 -8.4478 -8.4478 -8.2491 -8.2491 -7.9257 -7.9257 -7.7097 -7.7097 3.3814 3.3814 3.7722 3.7722 3.9417 3.9417 4.6873 4.6873 5.0257 5.0257 5.2734 5.2734 5.4694 5.4694 5.5940 5.5940 5.8122 5.8122 5.9919 5.9919 6.0421 6.0421 6.0724 6.0724 6.1742 6.1742 6.8110 6.8110 7.4026 7.4026 7.8779 7.8779 7.9436 7.9436 8.1610 8.1610 8.5327 8.5327 8.7185 8.7185 9.3691 9.3691 9.6407 9.6407 11.7131 11.7131 12.4036 12.4036 12.6934 12.6934 13.1983 13.1983 13.6123 13.6124 13.7190 13.7190 13.9964 13.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0874 ( 4698 PWs) bands (ev): -39.1745 -39.1745 -39.1745 -39.1745 -18.3621 -18.3621 -18.3616 -18.3616 -17.8446 -17.8446 -17.8444 -17.8444 -17.6265 -17.6265 -17.6265 -17.6265 -8.4105 -8.4105 -8.3167 -8.3167 -7.8538 -7.8538 -7.7514 -7.7514 3.4257 3.4257 3.5717 3.5717 4.2556 4.2556 4.6520 4.6520 4.9422 4.9422 5.2489 5.2489 5.3219 5.3219 5.4118 5.4118 5.8233 5.8233 5.8828 5.8828 6.2444 6.2444 6.3272 6.3272 6.3773 6.3773 6.6556 6.6556 7.4392 7.4392 7.6951 7.6951 8.0112 8.0112 8.1182 8.1182 8.5615 8.5615 8.6463 8.6463 9.4724 9.4724 9.5989 9.5989 11.8512 11.8512 12.1636 12.1636 12.8859 12.8859 13.1031 13.1031 13.6423 13.6423 13.6951 13.6951 13.9987 13.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4673 PWs) bands (ev): -39.2105 -39.2105 -39.2105 -39.2105 -18.1906 -18.1906 -18.1901 -18.1901 -17.7372 -17.7372 -17.7367 -17.7367 -17.5806 -17.5806 -17.5806 -17.5806 -8.6751 -8.6751 -8.4840 -8.4840 -8.0515 -8.0515 -7.8217 -7.8217 3.0196 3.0196 3.7929 3.7929 4.6225 4.6225 4.7107 4.7107 5.0596 5.0596 5.1499 5.1499 5.4262 5.4262 5.6056 5.6056 5.6461 5.6461 6.0063 6.0063 6.1602 6.1602 6.3596 6.3596 6.5559 6.5559 6.6738 6.6738 6.9203 6.9203 7.2035 7.2035 7.6396 7.6396 7.7352 7.7352 7.7910 7.7910 8.2114 8.2114 8.3399 8.3399 8.7907 8.7907 11.7199 11.7199 12.2629 12.2629 13.0141 13.0141 13.2271 13.2271 13.2923 13.2923 13.3739 13.3739 13.6424 13.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0874 ( 4668 PWs) bands (ev): -39.2105 -39.2105 -39.2105 -39.2105 -18.1905 -18.1905 -18.1902 -18.1902 -17.7370 -17.7370 -17.7368 -17.7368 -17.5806 -17.5806 -17.5806 -17.5806 -8.6380 -8.6380 -8.5464 -8.5464 -7.9795 -7.9795 -7.8685 -7.8685 3.1611 3.1611 3.5217 3.5217 4.6712 4.6712 4.7550 4.7550 5.1192 5.1192 5.1987 5.1987 5.4236 5.4236 5.5315 5.5315 5.6797 5.6797 6.0080 6.0080 6.1938 6.1938 6.4034 6.4034 6.5652 6.5652 6.6693 6.6693 6.9260 6.9260 6.9801 6.9801 7.7016 7.7016 7.7327 7.7327 7.8977 7.8977 8.1600 8.1600 8.4083 8.4083 8.6717 8.6717 11.9039 11.9039 12.1763 12.1763 13.0570 13.0570 13.1938 13.1938 13.2871 13.2871 13.2923 13.2923 13.6993 13.6993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4697 PWs) bands (ev): -39.1929 -39.1929 -39.1929 -39.1929 -18.2463 -18.2463 -18.2460 -18.2460 -17.7983 -17.7983 -17.7981 -17.7981 -17.6293 -17.6293 -17.6292 -17.6292 -8.4101 -8.4101 -8.2118 -8.2118 -8.1417 -8.1417 -7.9241 -7.9241 3.2909 3.2909 3.6719 3.6719 4.4634 4.4634 4.7705 4.7705 5.1411 5.1411 5.2621 5.2621 5.4358 5.4358 5.5363 5.5363 5.8311 5.8311 5.9671 5.9671 6.0715 6.0715 6.3432 6.3432 6.4041 6.4041 6.8531 6.8531 7.0995 7.0995 7.1509 7.1509 7.7660 7.7660 7.9316 7.9316 8.1250 8.1250 8.3460 8.3460 8.4593 8.4593 8.6556 8.6556 11.8872 11.8872 12.1345 12.1345 12.9902 12.9902 13.2955 13.2955 13.4022 13.4022 13.5707 13.5707 13.8158 13.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0874 ( 4693 PWs) bands (ev): -39.1929 -39.1929 -39.1929 -39.1929 -18.2463 -18.2463 -18.2461 -18.2461 -17.7983 -17.7983 -17.7981 -17.7981 -17.6293 -17.6293 -17.6292 -17.6292 -8.3805 -8.3805 -8.2993 -8.2993 -8.0494 -8.0494 -7.9585 -7.9585 3.3671 3.3671 3.5506 3.5506 4.5865 4.5865 4.8815 4.8815 4.9585 4.9585 5.2458 5.2458 5.3301 5.3301 5.4773 5.4773 5.8623 5.8623 5.9635 5.9635 6.2220 6.2220 6.4023 6.4023 6.4673 6.4673 6.7093 6.7093 7.1671 7.1671 7.1855 7.1855 7.7540 7.7540 7.8541 7.8541 8.1903 8.1903 8.3048 8.3048 8.4807 8.4807 8.5894 8.5894 11.9639 11.9639 12.0887 12.0887 13.0695 13.0695 13.2180 13.2180 13.4530 13.4530 13.5307 13.5307 13.8177 13.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4707 PWs) bands (ev): -39.1774 -39.1774 -39.1774 -39.1774 -18.3241 -18.3241 -18.3233 -18.3233 -17.8377 -17.8377 -17.8373 -17.8373 -17.6511 -17.6511 -17.6510 -17.6510 -8.3699 -8.3699 -8.1681 -8.1681 -8.0295 -8.0295 -7.8167 -7.8167 3.4440 3.4440 3.7152 3.7152 4.1764 4.1764 4.6429 4.6429 5.1695 5.1695 5.2595 5.2595 5.4776 5.4776 5.5507 5.5507 5.7408 5.7408 5.8971 5.8971 6.0104 6.0104 6.2480 6.2480 6.3554 6.3554 6.7168 6.7168 7.4445 7.4445 7.6193 7.6193 7.8585 7.8585 8.0110 8.0110 8.3290 8.3290 8.5642 8.5642 9.0822 9.0822 9.2966 9.2966 11.8160 11.8160 12.5299 12.5299 12.8659 12.8659 13.1663 13.1663 13.5381 13.5381 13.6085 13.6085 13.9239 13.9239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0874 ( 4700 PWs) bands (ev): -39.1774 -39.1774 -39.1774 -39.1774 -18.3239 -18.3239 -18.3235 -18.3235 -17.8376 -17.8376 -17.8373 -17.8373 -17.6511 -17.6511 -17.6510 -17.6510 -8.3367 -8.3367 -8.2481 -8.2481 -7.9468 -7.9468 -7.8527 -7.8527 3.4807 3.4807 3.5987 3.5987 4.4096 4.4096 4.7198 4.7198 4.9537 4.9537 5.1692 5.1692 5.3126 5.3126 5.4190 5.4190 5.8779 5.8779 5.9190 5.9190 6.2098 6.2098 6.3728 6.3728 6.4642 6.4642 6.5954 6.5954 7.4335 7.4335 7.5590 7.5590 7.8681 7.8681 7.9591 7.9591 8.3523 8.3523 8.5009 8.5009 9.1583 9.1583 9.2595 9.2595 11.9632 11.9632 12.2914 12.2914 13.0136 13.0136 13.1362 13.1362 13.5521 13.5521 13.5897 13.5897 13.9389 13.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4697 PWs) bands (ev): -39.1713 -39.1713 -39.1713 -39.1713 -18.3602 -18.3602 -18.3593 -18.3593 -17.8506 -17.8506 -17.8501 -17.8501 -17.6551 -17.6551 -17.6550 -17.6550 -8.4021 -8.4021 -8.2025 -8.2025 -7.9368 -7.9368 -7.7220 -7.7220 3.4567 3.4567 3.7856 3.7856 4.0033 4.0033 4.6802 4.6802 5.0300 5.0300 5.2945 5.2945 5.4160 5.4160 5.6549 5.6549 5.7155 5.7155 5.8839 5.8839 5.9672 5.9672 6.1425 6.1425 6.4639 6.4639 6.6315 6.6315 7.3861 7.3861 7.7860 7.7860 8.0015 8.0015 8.0497 8.0497 8.4395 8.4395 8.6414 8.6414 9.6065 9.6065 9.7906 9.7906 12.0416 12.0416 12.7996 12.7996 12.8699 12.8699 13.1625 13.1625 13.5814 13.5814 13.7840 13.7840 13.9591 13.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0874 ( 4695 PWs) bands (ev): -39.1713 -39.1713 -39.1713 -39.1713 -18.3600 -18.3600 -18.3595 -18.3595 -17.8505 -17.8505 -17.8502 -17.8502 -17.6551 -17.6551 -17.6550 -17.6550 -8.3658 -8.3658 -8.2729 -8.2729 -7.8626 -7.8626 -7.7622 -7.7622 3.4940 3.4940 3.6209 3.6209 4.2791 4.2791 4.6459 4.6459 4.9482 4.9482 5.2432 5.2432 5.3290 5.3290 5.3936 5.3936 5.8428 5.8428 5.8898 5.8898 6.2019 6.2019 6.3003 6.3003 6.4538 6.4538 6.5477 6.5477 7.4383 7.4383 7.6927 7.6927 7.9883 7.9883 8.0300 8.0300 8.4555 8.4555 8.5828 8.5828 9.6793 9.6793 9.7660 9.7660 12.1578 12.1578 12.4571 12.4571 13.1144 13.1144 13.1677 13.1677 13.6687 13.6687 13.8383 13.8383 13.8921 13.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3849-0.0000 ( 4729 PWs) bands (ev): -39.1785 -39.1785 -39.1785 -39.1785 -18.2972 -18.2972 -18.2967 -18.2967 -17.8304 -17.8304 -17.8300 -17.8300 -17.6792 -17.6792 -17.6790 -17.6790 -8.2205 -8.2205 -8.1880 -8.1880 -8.0107 -8.0107 -7.9832 -7.9832 3.5290 3.5290 3.6523 3.6523 4.4865 4.4865 4.5231 4.5231 5.1876 5.1876 5.2818 5.2818 5.4016 5.4016 5.5213 5.5213 5.8256 5.8256 5.8887 5.8887 6.0280 6.0280 6.3328 6.3328 6.4328 6.4328 6.6967 6.6967 7.2480 7.2480 7.4269 7.4269 7.6930 7.6930 7.9087 7.9087 8.2410 8.2410 8.4848 8.4848 9.0514 9.0514 9.2176 9.2176 12.0020 12.0020 12.4864 12.4864 13.0793 13.0793 13.1315 13.1315 13.3439 13.3439 13.7131 13.7131 13.8849 13.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0874 ( 4708 PWs) bands (ev): -39.1785 -39.1785 -39.1785 -39.1785 -18.2971 -18.2971 -18.2967 -18.2967 -17.8303 -17.8303 -17.8299 -17.8299 -17.6791 -17.6791 -17.6790 -17.6790 -8.2141 -8.2141 -8.1958 -8.1958 -8.0043 -8.0043 -7.9880 -7.9880 3.5439 3.5439 3.6025 3.6025 4.6390 4.6390 4.6659 4.6659 5.0550 5.0550 5.0855 5.0855 5.2531 5.2531 5.3925 5.3925 5.9267 5.9267 6.0068 6.0068 6.2006 6.2006 6.3768 6.3768 6.4907 6.4907 6.6306 6.6306 7.2704 7.2704 7.3846 7.3846 7.6806 7.6806 7.8675 7.8675 8.2410 8.2410 8.4342 8.4342 9.1088 9.1088 9.1883 9.1883 12.1162 12.1162 12.3547 12.3547 13.0862 13.0862 13.1163 13.1163 13.4591 13.4591 13.6316 13.6316 13.9210 13.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4704 PWs) bands (ev): -39.1691 -39.1691 -39.1691 -39.1691 -18.3284 -18.3284 -18.3278 -18.3278 -17.8621 -17.8621 -17.8615 -17.8615 -17.7016 -17.7016 -17.7014 -17.7014 -8.2637 -8.2637 -8.0602 -8.0602 -8.0496 -8.0496 -7.8401 -7.8401 3.6202 3.6202 3.7423 3.7423 4.3206 4.3206 4.6264 4.6264 5.0922 5.0922 5.1808 5.1808 5.3331 5.3331 5.5634 5.5634 5.7729 5.7729 5.8402 5.8402 5.9602 5.9602 6.2500 6.2500 6.4719 6.4719 6.7669 6.7669 7.4352 7.4352 7.6074 7.6074 7.7636 7.7636 7.8940 7.8940 8.2391 8.2391 8.5577 8.5577 9.5402 9.5402 9.6231 9.6231 12.5428 12.5428 12.9335 12.9335 13.0124 13.0124 13.3070 13.3070 13.5385 13.5385 13.8179 13.8179 13.8777 13.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0874 ( 4710 PWs) bands (ev): -39.1691 -39.1691 -39.1691 -39.1691 -18.3283 -18.3283 -18.3278 -18.3278 -17.8621 -17.8621 -17.8615 -17.8615 -17.7016 -17.7016 -17.7015 -17.7015 -8.2363 -8.2363 -8.1598 -8.1598 -7.9485 -7.9485 -7.8690 -7.8690 3.6317 3.6317 3.6870 3.6870 4.4858 4.4858 4.6989 4.6989 4.9753 4.9753 5.1132 5.1132 5.2163 5.2163 5.3413 5.3413 5.8699 5.8699 5.9510 5.9510 6.1643 6.1643 6.2956 6.2956 6.4996 6.4996 6.6467 6.6467 7.4015 7.4015 7.6175 7.6175 7.7683 7.7683 7.9134 7.9134 8.2246 8.2246 8.5063 8.5063 9.5750 9.5750 9.6151 9.6151 12.6128 12.6128 12.7820 12.7820 13.1204 13.1204 13.2378 13.2378 13.6085 13.6085 13.7260 13.7260 14.0212 14.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4671 PWs) bands (ev): -39.1659 -39.1659 -39.1659 -39.1659 -18.3196 -18.3196 -18.3190 -18.3190 -17.8844 -17.8844 -17.8835 -17.8835 -17.7203 -17.7203 -17.7200 -17.7200 -8.1474 -8.1474 -8.1315 -8.1315 -7.9410 -7.9410 -7.9247 -7.9247 3.7325 3.7325 3.7360 3.7360 4.5903 4.5903 4.6674 4.6674 4.7209 4.7209 5.2614 5.2614 5.4246 5.4246 5.4520 5.4520 5.5432 5.5432 5.8952 5.8952 5.9141 5.9141 6.3258 6.3258 6.5617 6.5617 6.8711 6.8711 7.4533 7.4533 7.6921 7.6921 7.6962 7.6962 7.7567 7.7567 8.1621 8.1621 8.5825 8.5825 9.5825 9.5825 9.6036 9.6036 12.6925 12.6925 13.0367 13.0367 13.4221 13.4221 13.4385 13.4385 13.6676 13.6676 13.6878 13.6878 14.7508 14.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0874 ( 4719 PWs) bands (ev): -39.1659 -39.1659 -39.1659 -39.1659 -18.3196 -18.3196 -18.3191 -18.3191 -17.8844 -17.8844 -17.8836 -17.8836 -17.7204 -17.7204 -17.7202 -17.7202 -8.1475 -8.1475 -8.1316 -8.1316 -7.9411 -7.9411 -7.9248 -7.9248 3.7236 3.7236 3.7249 3.7249 4.6899 4.6899 4.7406 4.7406 4.8229 4.8229 5.0164 5.0164 5.2163 5.2163 5.2380 5.2380 5.8108 5.8108 6.0211 6.0211 6.1059 6.1059 6.2612 6.2612 6.5852 6.5852 6.7243 6.7243 7.3984 7.3984 7.6955 7.6955 7.6970 7.6970 7.8915 7.8915 8.1283 8.1283 8.5318 8.5318 9.5884 9.5884 9.6086 9.6086 12.7701 12.7701 12.9404 12.9404 13.4207 13.4207 13.4386 13.4386 13.6683 13.6683 13.6871 13.6871 14.8001 14.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6020 ev ! total energy = -496.31961823 Ry Harris-Foulkes estimate = -496.31961823 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.37173443 Ry hartree contribution = 106.18572153 Ry xc contribution = -128.46487136 Ry ewald contribution = -353.66873396 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file ScAuO2.save init_run : 1.82s CPU 1.94s WALL ( 1 calls) electrons : 88.80s CPU 90.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.50s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 77.92s CPU 79.10s WALL ( 14 calls) sum_band : 9.16s CPU 9.23s WALL ( 14 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.09s WALL ( 15 calls) newd : 1.61s CPU 1.65s WALL ( 15 calls) mix_rho : 0.05s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.20s WALL ( 696 calls) cegterg : 75.69s CPU 76.78s WALL ( 338 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.68s WALL ( 336 calls) addusdens : 1.31s CPU 1.32s WALL ( 14 calls) Called by *egterg: h_psi : 35.08s CPU 35.52s WALL ( 1974 calls) s_psi : 5.66s CPU 5.64s WALL ( 1974 calls) g_psi : 0.08s CPU 0.10s WALL ( 1612 calls) cdiaghg : 26.61s CPU 26.88s WALL ( 1950 calls) cegterg:over : 3.44s CPU 3.53s WALL ( 1612 calls) cegterg:upda : 2.67s CPU 2.84s WALL ( 1612 calls) cegterg:last : 1.03s CPU 1.07s WALL ( 383 calls) cdiaghg:chol : 1.60s CPU 1.61s WALL ( 1950 calls) cdiaghg:inve : 1.12s CPU 1.15s WALL ( 1950 calls) cdiaghg:para : 2.09s CPU 2.08s WALL ( 3900 calls) Called by h_psi: h_psi:vloc : 27.68s CPU 28.22s WALL ( 1974 calls) h_psi:vnl : 7.23s CPU 7.15s WALL ( 1974 calls) add_vuspsi : 3.79s CPU 3.67s WALL ( 1974 calls) General routines calbec : 4.52s CPU 4.53s WALL ( 2310 calls) fft : 0.21s CPU 0.19s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 28.93s CPU 29.50s WALL ( 416272 calls) interpolate : 0.06s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 11.47s CPU 11.76s WALL ( 416837 calls) PWSCF : 1m34.44s CPU 1m37.09s WALL This run was terminated on: 13:35:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=