Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56: 0 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 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 51 51 15 1157 1131 177 Max 52 52 16 1160 1143 179 Sum 1861 1837 545 41685 40901 6395 bravais-lattice index = 14 lattice parameter (alat) = 8.4885 a.u. unit-cell volume = 423.0016 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.488460 celldm(2)= 1.000000 celldm(3)= 0.691600 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.691600 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.445922 ) 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ru 16.00 101.07000 Ru( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3458002 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3458002 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3458002 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3458002 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3458002 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3458002 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3458002 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3458002 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1606580), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3213159), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.4819739), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.6426318), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1606580), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.3213159), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.4819739), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.6426318), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1606580), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.3213159), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.4819739), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.6426318), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1606580), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.3213159), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.4819739), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.6426318), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1666667 0.1666667 0.1606580), wk = 0.0246914 k( 23) = ( 0.1666667 0.1666667 0.3213159), wk = 0.0246914 k( 24) = ( 0.1666667 0.1666667 0.4819739), wk = 0.0246914 k( 25) = ( 0.1666667 0.1666667 0.6426318), wk = 0.0246914 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3333333 0.1606580), wk = 0.0493827 k( 28) = ( 0.1666667 0.3333333 0.3213159), wk = 0.0493827 k( 29) = ( 0.1666667 0.3333333 0.4819739), wk = 0.0493827 k( 30) = ( 0.1666667 0.3333333 0.6426318), wk = 0.0493827 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1606580), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.3213159), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.4819739), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.6426318), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0123457 k( 37) = ( 0.3333333 0.3333333 0.1606580), wk = 0.0246914 k( 38) = ( 0.3333333 0.3333333 0.3213159), wk = 0.0246914 k( 39) = ( 0.3333333 0.3333333 0.4819739), wk = 0.0246914 k( 40) = ( 0.3333333 0.3333333 0.6426318), wk = 0.0246914 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1606580), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.3213159), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.4819739), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.6426318), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1606580), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.3213159), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.4819739), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.6426318), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0246914 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0246914 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0246914 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0246914 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0493827 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0493827 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0493827 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0493827 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1111111), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.2222222), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.4444444), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0123457 k( 37) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0246914 k( 38) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0246914 k( 39) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0246914 k( 40) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0246914 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1111111), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.2222222), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.4444444), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0061728 Dense grid: 41685 G-vectors FFT dimensions: ( 50, 50, 36) Smooth grid: 40901 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 296, 68) NL pseudopotentials 0.28 Mb ( 148, 124) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.00 Mb ( 555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 296, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.26 Mb ( 124, 2, 68) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 55.99845, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 7.8 secs total energy = -503.96894398 Ry Harris-Foulkes estimate = -506.95342536 Ry estimated scf accuracy < 3.65866057 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.6 secs total energy = -502.93599146 Ry Harris-Foulkes estimate = -509.81117859 Ry estimated scf accuracy < 19.99512578 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 3.3 total cpu time spent up to now is 22.7 secs total energy = -506.15555468 Ry Harris-Foulkes estimate = -506.19177015 Ry estimated scf accuracy < 0.17290896 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 28.7 secs total energy = -506.14796030 Ry Harris-Foulkes estimate = -506.18134129 Ry estimated scf accuracy < 0.07434769 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs total energy = -506.16670380 Ry Harris-Foulkes estimate = -506.16853647 Ry estimated scf accuracy < 0.00674476 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 2.6 total cpu time spent up to now is 39.9 secs total energy = -506.16726265 Ry Harris-Foulkes estimate = -506.16759138 Ry estimated scf accuracy < 0.00081937 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 3.2 total cpu time spent up to now is 47.2 secs total energy = -506.16750502 Ry Harris-Foulkes estimate = -506.16750850 Ry estimated scf accuracy < 0.00000822 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 55.5 secs total energy = -506.16750755 Ry Harris-Foulkes estimate = -506.16750854 Ry estimated scf accuracy < 0.00000407 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-09, avg # of iterations = 1.1 total cpu time spent up to now is 60.3 secs total energy = -506.16750749 Ry Harris-Foulkes estimate = -506.16750777 Ry estimated scf accuracy < 0.00000080 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.6 total cpu time spent up to now is 66.6 secs total energy = -506.16750770 Ry Harris-Foulkes estimate = -506.16750770 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 72.7 secs total energy = -506.16750769 Ry Harris-Foulkes estimate = -506.16750770 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 77.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5089 PWs) bands (ev): -59.1606 -59.1606 -59.1528 -59.1528 -31.7620 -31.7620 -31.7100 -31.7100 -28.7133 -28.7133 -28.6513 -28.6513 -28.4064 -28.4064 -28.3896 -28.3896 -6.9991 -6.9991 -6.0035 -6.0035 -5.0208 -5.0208 -4.9408 -4.9408 4.6872 4.6872 4.8932 4.8932 5.9502 5.9502 6.3274 6.3274 6.3539 6.3539 9.0054 9.0054 9.0055 9.0055 9.0583 9.0583 10.4452 10.4452 10.8647 10.8647 10.9000 10.9000 11.4003 11.4003 11.6243 11.6243 11.7185 11.7185 11.8001 11.8001 11.8849 11.8849 12.3703 12.3703 14.7925 14.7925 14.9922 14.9922 17.7859 17.7859 17.8697 17.8697 19.2938 19.2969 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 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 0.1607 ( 5089 PWs) bands (ev): -59.1590 -59.1590 -59.1516 -59.1516 -31.7647 -31.7647 -31.7159 -31.7159 -28.7124 -28.7124 -28.6582 -28.6582 -28.4149 -28.4149 -28.4030 -28.4030 -6.8887 -6.8887 -5.9406 -5.9406 -5.0867 -5.0867 -5.0132 -5.0132 4.8137 4.8137 5.0629 5.0629 6.0797 6.0797 6.3829 6.3829 6.4000 6.4000 8.6311 8.6311 9.1305 9.1305 9.1802 9.1802 9.8359 9.8359 10.3574 10.3574 10.3701 10.3701 11.2549 11.2549 11.7588 11.7588 12.0605 12.0605 12.2329 12.2329 12.3769 12.3769 12.4712 12.4712 14.8776 14.8776 15.0581 15.0581 17.5215 17.5215 17.6010 17.6010 19.0546 19.0546 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 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 0.3213 ( 5061 PWs) bands (ev): -59.1549 -59.1549 -59.1488 -59.1488 -31.7710 -31.7710 -31.7316 -31.7316 -28.7128 -28.7128 -28.6780 -28.6780 -28.4336 -28.4336 -28.4334 -28.4334 -6.5921 -6.5921 -5.7923 -5.7923 -5.2487 -5.2487 -5.1924 -5.1924 5.1465 5.1465 5.5139 5.5139 6.4621 6.4621 6.5492 6.5492 6.5497 6.5497 7.8585 7.8585 8.8768 8.8768 9.3319 9.3319 9.3455 9.3455 9.6911 9.6911 9.7606 9.7606 10.6737 10.6737 11.9756 11.9756 12.3680 12.3680 12.5705 12.5705 13.0753 13.0753 13.0968 13.0968 14.5526 14.5526 15.6328 15.6328 17.0004 17.0004 17.0719 17.0719 18.3268 18.3268 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 0.9999 0.9999 0.9993 0.9993 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 0.4820 ( 5105 PWs) bands (ev): -59.1499 -59.1499 -59.1459 -59.1459 -31.7772 -31.7772 -31.7518 -31.7518 -28.7194 -28.7194 -28.7045 -28.7045 -28.4594 -28.4594 -28.4516 -28.4516 -6.2047 -6.2047 -5.6627 -5.6627 -5.4228 -5.4228 -5.3907 -5.3907 5.5431 5.5431 5.9925 5.9925 6.7956 6.7956 6.8045 6.8045 7.0766 7.0766 7.2666 7.2666 8.0941 8.0941 8.8439 8.8439 8.8665 8.8665 9.7939 9.7939 9.8013 9.8013 9.8653 9.8653 12.3397 12.3397 12.3826 12.3826 12.8063 12.8063 13.6804 13.6804 13.6917 13.6917 14.0751 14.0751 16.1380 16.1380 16.5788 16.5788 16.6389 16.6389 17.4349 17.4349 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 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 0.6426 ( 5100 PWs) bands (ev): -59.1460 -59.1460 -59.1446 -59.1446 -31.7777 -31.7777 -31.7690 -31.7690 -28.7274 -28.7274 -28.7240 -28.7240 -28.4683 -28.4683 -28.4638 -28.4638 -5.8566 -5.8566 -5.6656 -5.6656 -5.5284 -5.5284 -5.5206 -5.5206 5.8325 5.8325 6.0240 6.0240 7.0398 7.0398 7.0455 7.0455 7.3182 7.3182 7.6263 7.6263 7.8859 7.8859 8.4201 8.4201 8.4276 8.4276 8.8267 8.8267 9.9523 9.9523 9.9790 9.9790 12.4367 12.4367 12.6907 12.6907 12.8988 12.8988 13.4794 13.4794 14.0478 14.0478 14.0631 14.0631 16.3729 16.3729 16.3824 16.3824 16.4919 16.4919 16.7875 16.7875 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 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 0.1667-0.0000 ( 5112 PWs) bands (ev): -59.1601 -59.1601 -59.1533 -59.1533 -31.7587 -31.7587 -31.7136 -31.7136 -28.7086 -28.7086 -28.6547 -28.6547 -28.4064 -28.4064 -28.3916 -28.3916 -6.8955 -6.8955 -5.9740 -5.9740 -5.1287 -5.1287 -5.0321 -5.0321 4.8950 4.8950 5.1255 5.1255 6.1425 6.1425 6.3576 6.3576 6.3844 6.3844 8.6433 8.6433 8.7810 8.7810 8.9158 8.9158 10.0310 10.0310 10.1988 10.1988 10.5405 10.5405 11.2841 11.2841 11.9338 11.9338 12.0481 12.0481 12.1731 12.1731 12.2430 12.2430 12.6670 12.6670 14.7885 14.7885 15.1876 15.1876 17.6595 17.6595 17.7417 17.7417 19.0818 19.0818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1607 ( 5107 PWs) bands (ev): -59.1585 -59.1585 -59.1521 -59.1521 -31.7616 -31.7616 -31.7193 -31.7193 -28.7087 -28.7087 -28.6608 -28.6608 -28.4157 -28.4157 -28.4042 -28.4042 -6.7895 -6.7895 -5.9086 -5.9086 -5.1900 -5.1900 -5.0977 -5.0977 5.0165 5.0165 5.2741 5.2741 6.1859 6.1859 6.4047 6.4047 6.5274 6.5274 8.4624 8.4624 8.7132 8.7132 8.9597 8.9597 9.4987 9.4987 10.1423 10.1423 10.2530 10.2530 11.1773 11.1773 11.8490 11.8490 12.2937 12.2937 12.3535 12.3535 12.6378 12.6378 12.7618 12.7618 14.6895 14.6895 15.4070 15.4070 17.3440 17.3440 17.4623 17.4623 18.9173 18.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3213 ( 5108 PWs) bands (ev): -59.1545 -59.1545 -59.1492 -59.1492 -31.7687 -31.7687 -31.7343 -31.7343 -28.7125 -28.7125 -28.6776 -28.6776 -28.4393 -28.4393 -28.4293 -28.4293 -6.5090 -6.5090 -5.7611 -5.7611 -5.3328 -5.3328 -5.2554 -5.2554 5.3275 5.3275 5.6504 5.6504 6.3687 6.3687 6.5470 6.5470 6.9228 6.9228 7.6927 7.6927 8.3053 8.3053 9.2453 9.2453 9.3634 9.3634 9.6452 9.6452 9.6639 9.6639 10.8242 10.8242 11.7788 11.7788 12.6345 12.6345 12.7454 12.7454 12.9857 12.9857 13.2476 13.2476 14.4185 14.4185 15.8876 15.8876 16.7042 16.7042 16.9656 16.9656 18.4385 18.4385 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 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.4820 ( 5091 PWs) bands (ev): -59.1496 -59.1496 -59.1462 -59.1462 -31.7761 -31.7761 -31.7531 -31.7531 -28.7258 -28.7258 -28.6978 -28.6978 -28.4639 -28.4639 -28.4476 -28.4476 -6.1623 -6.1623 -5.6922 -5.6922 -5.4375 -5.4375 -5.3948 -5.3948 5.6630 5.6630 6.0378 6.0378 6.4788 6.4788 6.7578 6.7578 7.2948 7.2948 7.6015 7.6015 7.7016 7.7016 8.9137 8.9137 9.0812 9.0812 9.5903 9.5903 9.6561 9.6561 10.0856 10.0856 12.1030 12.1030 12.5350 12.5350 12.8728 12.8728 13.3244 13.3244 13.7991 13.7991 14.1488 14.1488 16.0568 16.0568 16.1171 16.1171 16.8611 16.8611 17.8812 17.8812 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.6426 ( 5099 PWs) bands (ev): -59.1459 -59.1459 -59.1447 -59.1447 -31.7788 -31.7788 -31.7680 -31.7680 -28.7402 -28.7402 -28.7113 -28.7113 -28.4750 -28.4750 -28.4572 -28.4572 -5.9043 -5.9043 -5.7774 -5.7774 -5.4698 -5.4698 -5.4074 -5.4074 5.8519 5.8519 6.0095 6.0095 6.5524 6.5524 6.7665 6.7665 7.6642 7.6642 7.7173 7.7173 8.3212 8.3212 8.4274 8.4274 8.5885 8.5885 9.1690 9.1690 9.7844 9.7844 9.8074 9.8074 12.4824 12.4824 12.5986 12.5986 12.6962 12.6962 13.0944 13.0944 14.1120 14.1120 14.2055 14.2055 15.8005 15.8005 15.8682 15.8682 17.1603 17.1603 17.4757 17.4757 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 0.9994 0.9994 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 0.3333-0.0000 ( 5126 PWs) bands (ev): -59.1586 -59.1586 -59.1547 -59.1547 -31.7494 -31.7494 -31.7233 -31.7233 -28.6962 -28.6962 -28.6647 -28.6647 -28.4054 -28.4054 -28.3965 -28.3965 -6.6074 -6.6074 -5.9591 -5.9591 -5.3789 -5.3789 -5.2130 -5.2130 5.4435 5.4435 5.6654 5.6654 6.4208 6.4208 6.4495 6.4495 6.7417 6.7417 7.9167 7.9167 8.0317 8.0317 8.8101 8.8101 8.9955 8.9955 9.4010 9.4010 10.3948 10.3948 10.9749 10.9749 12.3899 12.3899 12.5489 12.5489 12.7578 12.7578 12.7861 12.7861 12.9503 12.9503 14.2769 14.2769 16.1901 16.1901 17.3901 17.3901 17.4695 17.4695 18.4007 18.4007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1607 ( 5115 PWs) bands (ev): -59.1572 -59.1572 -59.1535 -59.1535 -31.7531 -31.7531 -31.7282 -31.7282 -28.6991 -28.6991 -28.6679 -28.6679 -28.4168 -28.4168 -28.4067 -28.4067 -6.5129 -6.5129 -5.8772 -5.8772 -5.4400 -5.4400 -5.2659 -5.2659 5.5608 5.5608 5.7815 5.7815 6.3707 6.3707 6.4206 6.4206 6.9743 6.9743 7.9999 7.9999 8.2007 8.2007 8.3346 8.3346 8.7048 8.7048 9.4017 9.4017 10.4092 10.4092 10.9379 10.9379 12.3137 12.3137 12.5148 12.5148 12.7349 12.7349 13.0496 13.0496 13.1925 13.1925 14.2046 14.2046 16.2629 16.2629 16.9912 16.9912 17.2226 17.2226 18.3792 18.3792 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 0.5638 0.5638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3213 ( 5129 PWs) bands (ev): -59.1533 -59.1533 -59.1503 -59.1503 -31.7625 -31.7625 -31.7410 -31.7410 -28.7116 -28.7116 -28.6767 -28.6767 -28.4443 -28.4443 -28.4272 -28.4272 -6.2773 -6.2773 -5.6809 -5.6809 -5.5845 -5.5845 -5.3804 -5.3804 5.8100 5.8100 5.9865 5.9865 6.4698 6.4698 6.5427 6.5427 7.2698 7.2698 7.5682 7.5682 7.7231 7.7231 8.5591 8.5591 8.7383 8.7383 9.4378 9.4378 10.1140 10.1140 10.7297 10.7297 11.9681 11.9681 12.7007 12.7007 13.0143 13.0143 13.1204 13.1204 13.5600 13.5600 14.0860 14.0860 16.1615 16.1615 16.2279 16.2279 17.0963 17.0963 18.3043 18.3043 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 0.9961 0.9961 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 0.3333 0.4820 ( 5112 PWs) bands (ev): -59.1489 -59.1489 -59.1469 -59.1469 -31.7735 -31.7735 -31.7562 -31.7562 -28.7333 -28.7333 -28.6896 -28.6896 -28.4694 -28.4694 -28.4435 -28.4435 -6.0500 -6.0500 -5.7773 -5.7773 -5.4630 -5.4630 -5.4080 -5.4080 5.9266 5.9266 6.1549 6.1549 6.2432 6.2432 6.6464 6.6464 7.2786 7.2786 7.5564 7.5564 8.0450 8.0450 8.8474 8.8474 9.0337 9.0337 9.2598 9.2598 9.7394 9.7394 10.5009 10.5009 11.7016 11.7016 12.6388 12.6388 12.8698 12.8698 13.0134 13.0134 13.9762 13.9762 14.1515 14.1515 15.5800 15.5800 15.7694 15.7694 17.4861 17.4861 18.2279 18.2279 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 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 0.3333 0.6426 ( 5114 PWs) bands (ev): -59.1456 -59.1456 -59.1449 -59.1449 -31.7807 -31.7807 -31.7666 -31.7666 -28.7508 -28.7508 -28.7010 -28.7010 -28.4812 -28.4812 -28.4512 -28.4512 -5.9655 -5.9655 -5.9048 -5.9048 -5.3672 -5.3672 -5.2966 -5.2966 5.8045 5.8045 5.8455 5.8455 6.3743 6.3743 6.5085 6.5085 7.7361 7.7361 8.1014 8.1014 8.2755 8.2755 8.8156 8.8156 9.1879 9.1879 9.2732 9.2732 9.6021 9.6021 10.0049 10.0049 11.8901 11.8901 12.2844 12.2844 12.6152 12.6152 12.7192 12.7192 14.2235 14.2235 14.3281 14.3281 15.3481 15.3481 15.4712 15.4712 17.8851 17.8851 18.1280 18.1280 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 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 = 0.0000-0.5000 0.0000 ( 5144 PWs) bands (ev): -59.1567 -59.1567 -59.1567 -59.1567 -31.7365 -31.7365 -31.7365 -31.7365 -28.6799 -28.6799 -28.6799 -28.6799 -28.4019 -28.4019 -28.4019 -28.4019 -6.2175 -6.2175 -6.2175 -6.2175 -5.3928 -5.3928 -5.3928 -5.3928 5.9527 5.9527 5.9527 5.9527 6.4703 6.4703 6.4703 6.4703 7.4746 7.4746 7.4746 7.4746 7.7574 7.7574 7.7574 7.7574 8.9513 8.9513 8.9513 8.9513 10.6147 10.6147 10.6147 10.6147 12.7205 12.7205 12.7205 12.7205 12.8950 12.8950 12.8950 12.8950 13.6116 13.6116 13.6116 13.6116 17.2723 17.2723 17.2723 17.2723 17.3846 17.3846 17.3846 17.3846 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 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 = 0.0000-0.5000 0.1607 ( 5134 PWs) bands (ev): -59.1553 -59.1553 -59.1553 -59.1553 -31.7434 -31.7434 -31.7381 -31.7381 -28.6914 -28.6914 -28.6745 -28.6745 -28.4171 -28.4171 -28.4083 -28.4083 -6.1375 -6.1375 -6.1281 -6.1281 -5.4480 -5.4480 -5.4362 -5.4362 6.1148 6.1148 6.1327 6.1327 6.3456 6.3456 6.3578 6.3578 7.5138 7.5138 7.5235 7.5235 7.9253 7.9253 7.9325 7.9325 8.6147 8.6147 8.6425 8.6425 10.6777 10.6777 10.6816 10.6816 12.5457 12.5457 12.5631 12.5631 13.1125 13.1125 13.1552 13.1552 13.5895 13.5895 13.6735 13.6735 16.7703 16.7703 16.8268 16.8268 17.5375 17.5375 17.5560 17.5560 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 0.9978 0.9978 0.9526 0.9526 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 = 0.0000-0.5000 0.3213 ( 5108 PWs) bands (ev): -59.1518 -59.1518 -59.1518 -59.1518 -31.7568 -31.7568 -31.7468 -31.7468 -28.7110 -28.7110 -28.6763 -28.6763 -28.4462 -28.4462 -28.4266 -28.4266 -5.9517 -5.9517 -5.9449 -5.9449 -5.5460 -5.5460 -5.5125 -5.5125 6.2210 6.2210 6.2330 6.2330 6.5579 6.5579 6.5875 6.5875 7.0917 7.0917 7.0987 7.0987 8.2234 8.2234 8.2456 8.2456 8.6851 8.6851 8.6881 8.6881 10.4866 10.4866 10.4889 10.4889 12.3843 12.3843 12.4280 12.4280 13.1990 13.1990 13.2466 13.2466 13.7394 13.7394 13.8648 13.8648 16.0277 16.0277 16.0742 16.0742 17.7564 17.7564 17.7670 17.7670 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 0.4440 0.4440 0.0236 0.0236 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 = 0.0000-0.5000 0.4820 ( 5100 PWs) bands (ev): -59.1479 -59.1479 -59.1479 -59.1479 -31.7717 -31.7717 -31.7582 -31.7582 -28.7361 -28.7361 -28.6864 -28.6864 -28.4715 -28.4715 -28.4420 -28.4420 -5.9084 -5.9084 -5.9047 -5.9047 -5.4747 -5.4747 -5.4162 -5.4162 6.0810 6.0810 6.1123 6.1123 6.3937 6.3937 6.4308 6.4308 7.3512 7.3512 7.4423 7.4423 8.4418 8.4418 8.4686 8.4686 9.0602 9.0602 9.0785 9.0785 10.2374 10.2374 10.2417 10.2417 11.9776 11.9776 12.0180 12.0180 13.0048 13.0048 13.0555 13.0555 14.0399 14.0399 14.1564 14.1564 15.4767 15.4767 15.4970 15.4970 18.0429 18.0429 18.0718 18.0718 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 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 = 0.0000-0.5000 0.6426 ( 5094 PWs) bands (ev): -59.1453 -59.1453 -59.1453 -59.1453 -31.7814 -31.7814 -31.7660 -31.7660 -28.7546 -28.7546 -28.6971 -28.6971 -28.4834 -28.4834 -28.4489 -28.4489 -5.9717 -5.9717 -5.9711 -5.9711 -5.3212 -5.3212 -5.2576 -5.2576 5.7253 5.7253 5.7418 5.7418 6.4161 6.4161 6.4384 6.4384 7.9025 7.9025 8.0398 8.0398 8.6836 8.6836 8.6855 8.6855 9.0429 9.0429 9.0517 9.0517 10.3020 10.3020 10.3106 10.3106 11.5459 11.5459 11.5821 11.5821 12.6583 12.6583 12.7113 12.7113 14.2651 14.2651 14.3687 14.3687 15.2587 15.2587 15.2617 15.2617 18.2690 18.2690 18.3065 18.3065 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 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 = 0.1667 0.1667-0.0000 ( 5117 PWs) bands (ev): -59.1596 -59.1596 -59.1537 -59.1537 -31.7557 -31.7557 -31.7168 -31.7168 -28.7048 -28.7048 -28.6580 -28.6580 -28.4062 -28.4062 -28.3929 -28.3929 -6.8133 -6.8133 -5.9524 -5.9524 -5.2866 -5.2866 -5.0146 -5.0146 4.7765 4.7765 5.5989 5.5989 6.3132 6.3132 6.3243 6.3243 6.4505 6.4505 8.0131 8.0131 8.8360 8.8360 8.9259 8.9259 9.9698 9.9698 9.9783 9.9783 10.3979 10.3979 11.1658 11.1658 11.7570 11.7570 11.8878 11.8878 12.5131 12.5131 12.6699 12.6699 12.8292 12.8292 14.6641 14.6641 15.4256 15.4256 17.4275 17.4275 17.8259 17.8259 18.8464 18.8464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1607 ( 5111 PWs) bands (ev): -59.1581 -59.1581 -59.1525 -59.1525 -31.7589 -31.7589 -31.7222 -31.7222 -28.7056 -28.7056 -28.6633 -28.6633 -28.4160 -28.4160 -28.4049 -28.4049 -6.7103 -6.7103 -5.8817 -5.8817 -5.3424 -5.3424 -5.0827 -5.0827 4.9196 4.9196 5.7060 5.7060 6.2001 6.2001 6.4969 6.4969 6.6098 6.6098 8.1313 8.1313 8.3841 8.3841 9.0346 9.0346 9.3407 9.3407 10.1775 10.1775 10.2325 10.2325 10.9891 10.9891 11.8502 11.8502 12.0187 12.0187 12.6669 12.6669 12.7818 12.7818 13.0512 13.0512 14.5611 14.5611 15.6242 15.6242 17.0689 17.0689 17.5654 17.5654 18.7331 18.7331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3213 ( 5114 PWs) bands (ev): -59.1541 -59.1541 -59.1496 -59.1496 -31.7667 -31.7667 -31.7366 -31.7366 -28.7118 -28.7118 -28.6779 -28.6779 -28.4409 -28.4409 -28.4286 -28.4286 -6.4408 -6.4408 -5.7273 -5.7273 -5.4575 -5.4575 -5.2505 -5.2505 5.2989 5.2989 5.9219 5.9219 6.2522 6.2522 6.7436 6.7436 7.0637 7.0637 7.4135 7.4135 8.4296 8.4296 8.6650 8.6650 9.1890 9.1890 9.6936 9.6936 10.0007 10.0007 10.8628 10.8628 11.6966 11.6966 12.3929 12.3929 12.8997 12.8997 13.1799 13.1799 13.3526 13.3526 14.3109 14.3109 15.9665 15.9665 16.5095 16.5095 17.0409 17.0409 18.4011 18.4011 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 0.7654 0.7654 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 = 0.1667 0.1667 0.4820 ( 5110 PWs) bands (ev): -59.1494 -59.1494 -59.1464 -59.1464 -31.7751 -31.7751 -31.7543 -31.7543 -28.7280 -28.7280 -28.6955 -28.6955 -28.4656 -28.4656 -28.4465 -28.4465 -6.1222 -6.1222 -5.7113 -5.7113 -5.4531 -5.4531 -5.4023 -5.4023 5.7269 5.7269 6.1141 6.1141 6.4336 6.4336 6.4860 6.4860 7.4830 7.4830 7.6752 7.6752 7.7661 7.7661 8.7992 8.7992 8.9328 8.9328 9.6161 9.6161 9.7286 9.7286 10.2814 10.2814 11.9312 11.9312 12.5365 12.5365 12.9514 12.9514 13.4133 13.4133 13.5054 13.5054 14.2498 14.2498 15.6194 15.6194 16.5745 16.5745 16.7276 16.7276 18.0408 18.0408 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 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 = 0.1667 0.1667 0.6426 ( 5101 PWs) bands (ev): -59.1458 -59.1458 -59.1448 -59.1448 -31.7793 -31.7793 -31.7678 -31.7678 -28.7435 -28.7435 -28.7081 -28.7081 -28.4769 -28.4769 -28.4554 -28.4554 -5.9572 -5.9572 -5.7166 -5.7166 -5.5574 -5.5574 -5.3192 -5.3192 5.8054 5.8054 6.1076 6.1076 6.4510 6.4510 6.6258 6.6258 7.2060 7.2060 8.2979 8.2979 8.3707 8.3707 8.4503 8.4503 8.8464 8.8464 9.4050 9.4050 9.4292 9.4292 9.9237 9.9237 12.3145 12.3145 12.5388 12.5388 12.6984 12.6984 13.1601 13.1601 13.6991 13.6991 14.4530 14.4530 15.3214 15.3214 16.3833 16.3833 16.8645 16.8645 17.8980 17.8980 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 0.9332 0.9332 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 = 0.1667 0.3333-0.0000 ( 5125 PWs) bands (ev): -59.1584 -59.1584 -59.1550 -59.1550 -31.7478 -31.7478 -31.7252 -31.7252 -28.6946 -28.6946 -28.6673 -28.6673 -28.4046 -28.4046 -28.3965 -28.3965 -6.5855 -6.5855 -5.9995 -5.9995 -5.4297 -5.4297 -5.1257 -5.1257 4.9986 4.9986 6.0033 6.0033 6.3343 6.3343 6.4717 6.4717 6.8700 6.8700 7.5390 7.5390 8.4648 8.4648 8.8437 8.8437 9.4104 9.4104 9.6068 9.6068 10.0532 10.0532 10.8074 10.8074 12.0979 12.0979 12.1920 12.1920 12.8084 12.8084 12.9055 12.9055 13.1454 13.1454 14.2817 14.2817 16.1921 16.1921 17.2822 17.2822 17.6933 17.6933 18.1831 18.1831 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 0.9762 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1607 ( 5120 PWs) bands (ev): -59.1569 -59.1569 -59.1537 -59.1537 -31.7515 -31.7515 -31.7300 -31.7300 -28.6976 -28.6976 -28.6703 -28.6703 -28.4161 -28.4161 -28.4068 -28.4068 -6.4910 -6.4910 -5.9153 -5.9153 -5.4867 -5.4867 -5.1869 -5.1869 5.1356 5.1356 6.1714 6.1714 6.2672 6.2672 6.3576 6.3576 7.0844 7.0844 7.8123 7.8123 8.1537 8.1537 8.6021 8.6021 9.1807 9.1807 9.5892 9.5892 10.1518 10.1518 10.6838 10.6838 12.1660 12.1660 12.2768 12.2768 12.7670 12.7670 13.1358 13.1358 13.2635 13.2635 14.1896 14.1896 16.2862 16.2862 16.9050 16.9050 17.4299 17.4299 18.1914 18.1914 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 0.9881 0.9881 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3213 ( 5112 PWs) bands (ev): -59.1531 -59.1531 -59.1505 -59.1505 -31.7612 -31.7612 -31.7424 -31.7424 -28.7101 -28.7101 -28.6787 -28.6787 -28.4434 -28.4434 -28.4277 -28.4277 -6.2525 -6.2525 -5.7155 -5.7155 -5.6119 -5.6119 -5.3321 -5.3321 5.4900 5.4900 6.2127 6.2127 6.2670 6.2670 6.6452 6.6452 7.1678 7.1678 7.6004 7.6004 8.0812 8.0812 8.3963 8.3963 9.1244 9.1244 9.4515 9.4515 10.0158 10.0158 10.6041 10.6041 11.9941 11.9941 12.5126 12.5126 12.8851 12.8851 13.3017 13.3017 13.5406 13.5406 14.0232 14.0232 16.0009 16.0009 16.5641 16.5641 17.0852 17.0852 18.1595 18.1595 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 0.0004 0.0004 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 = 0.1667 0.3333 0.4820 ( 5107 PWs) bands (ev): -59.1487 -59.1487 -59.1470 -59.1470 -31.7726 -31.7726 -31.7572 -31.7572 -28.7315 -28.7315 -28.6917 -28.6917 -28.4683 -28.4683 -28.4447 -28.4447 -6.0170 -6.0170 -5.7749 -5.7749 -5.4789 -5.4789 -5.4225 -5.4225 5.8613 5.8613 6.1354 6.1354 6.3564 6.3564 6.4179 6.4179 7.2297 7.2297 7.7254 7.7254 8.1396 8.1396 8.7413 8.7413 8.9736 8.9736 9.3834 9.3834 9.8518 9.8518 10.5590 10.5590 11.7371 11.7371 12.6312 12.6312 12.8383 12.8383 13.0766 13.0766 13.7236 13.7236 14.1793 14.1793 15.4394 15.4394 16.1836 16.1836 17.3168 17.3168 18.1484 18.1484 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.6426 ( 5110 PWs) bands (ev): -59.1456 -59.1456 -59.1450 -59.1450 -31.7801 -31.7801 -31.7673 -31.7673 -28.7487 -28.7487 -28.7032 -28.7032 -28.4800 -28.4800 -28.4526 -28.4526 -5.9797 -5.9797 -5.8104 -5.8104 -5.4645 -5.4645 -5.2788 -5.2788 5.7483 5.7483 6.0368 6.0368 6.3694 6.3694 6.4591 6.4591 7.2502 7.2502 8.2248 8.2248 8.4464 8.4464 8.7812 8.7812 8.8616 8.8616 9.5450 9.5450 9.7612 9.7612 10.1868 10.1868 11.8403 11.8403 12.5089 12.5089 12.6234 12.6234 12.7241 12.7241 13.8419 13.8419 14.4169 14.4169 15.1939 15.1939 15.9242 15.9242 17.5081 17.5081 18.2028 18.2028 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 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 = 0.1667-0.5000 0.0000 ( 5118 PWs) bands (ev): -59.1567 -59.1567 -59.1567 -59.1567 -31.7366 -31.7366 -31.7366 -31.7366 -28.6807 -28.6807 -28.6807 -28.6807 -28.4010 -28.4010 -28.4010 -28.4010 -6.2706 -6.2706 -6.2706 -6.2706 -5.3180 -5.3180 -5.3180 -5.3180 5.5478 5.5478 5.5478 5.5478 6.4082 6.4082 6.4082 6.4082 7.5802 7.5802 7.5802 7.5802 8.3592 8.3592 8.3592 8.3592 9.1310 9.1310 9.1310 9.1310 10.3434 10.3434 10.3434 10.3434 12.5630 12.5630 12.5630 12.5630 12.6773 12.6773 12.6773 12.6773 13.7403 13.7403 13.7403 13.7403 17.2064 17.2064 17.2064 17.2064 17.4412 17.4412 17.4412 17.4412 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 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 = 0.1667-0.5000 0.1607 ( 5126 PWs) bands (ev): -59.1553 -59.1553 -59.1553 -59.1553 -31.7432 -31.7432 -31.7386 -31.7386 -28.6910 -28.6910 -28.6764 -28.6764 -28.4158 -28.4158 -28.4082 -28.4082 -6.1897 -6.1897 -6.1817 -6.1817 -5.3753 -5.3753 -5.3648 -5.3648 5.6663 5.6663 5.6830 5.6830 6.3538 6.3538 6.3582 6.3582 7.6854 7.6854 7.6889 7.6889 8.4316 8.4316 8.4437 8.4437 8.7678 8.7678 8.7985 8.7985 10.3998 10.3998 10.4022 10.4022 12.4458 12.4458 12.4514 12.4514 12.9467 12.9467 12.9714 12.9714 13.6698 13.6698 13.7199 13.7199 16.8838 16.8838 16.9493 16.9493 17.4451 17.4451 17.4811 17.4811 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 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 = 0.1667-0.5000 0.3213 ( 5108 PWs) bands (ev): -59.1518 -59.1518 -59.1518 -59.1518 -31.7562 -31.7562 -31.7476 -31.7476 -28.7092 -28.7092 -28.6792 -28.6792 -28.4445 -28.4445 -28.4275 -28.4275 -5.9924 -5.9924 -5.9853 -5.9853 -5.4902 -5.4902 -5.4623 -5.4623 5.9097 5.9097 5.9300 5.9300 6.4042 6.4042 6.4205 6.4205 7.4244 7.4244 7.4269 7.4269 8.4601 8.4601 8.4820 8.4820 8.8776 8.8776 8.8838 8.8838 10.2627 10.2627 10.2633 10.2633 12.4247 12.4247 12.4605 12.4605 13.0623 13.0623 13.1000 13.1000 13.6795 13.6795 13.7796 13.7796 16.2365 16.2365 16.2808 16.2808 17.6364 17.6364 17.6376 17.6376 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 0.9999 0.9999 0.9991 0.9991 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 = 0.1667-0.5000 0.4820 ( 5102 PWs) bands (ev): -59.1479 -59.1479 -59.1479 -59.1479 -31.7708 -31.7708 -31.7591 -31.7591 -28.7331 -28.7331 -28.6900 -28.6900 -28.4694 -28.4694 -28.4439 -28.4439 -5.8890 -5.8890 -5.8826 -5.8826 -5.4889 -5.4889 -5.4350 -5.4350 5.9774 5.9774 5.9962 5.9962 6.4370 6.4370 6.4426 6.4426 7.2948 7.2948 7.3364 7.3364 8.6426 8.6426 8.6882 8.6882 9.0515 9.0515 9.0637 9.0637 10.2425 10.2425 10.2457 10.2457 12.1216 12.1216 12.1618 12.1618 12.9077 12.9077 12.9536 12.9536 13.9131 13.9131 14.0212 14.0212 15.6914 15.6914 15.7117 15.7117 17.8754 17.8754 17.8978 17.8978 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 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 = 0.1667-0.5000 0.6426 ( 5092 PWs) bands (ev): -59.1453 -59.1453 -59.1453 -59.1453 -31.7804 -31.7804 -31.7671 -31.7671 -28.7509 -28.7509 -28.7011 -28.7011 -28.4813 -28.4813 -28.4514 -28.4514 -5.9289 -5.9289 -5.9239 -5.9239 -5.3657 -5.3657 -5.3061 -5.3061 5.7954 5.7954 5.8104 5.8104 6.4072 6.4072 6.4218 6.4218 7.6718 7.6718 7.7396 7.7396 8.5738 8.5738 8.6193 8.6193 9.2302 9.2302 9.2337 9.2337 10.3807 10.3807 10.3908 10.3908 11.7709 11.7709 11.8092 11.8092 12.6501 12.6501 12.6992 12.6992 14.1179 14.1179 14.2221 14.2221 15.4339 15.4339 15.4369 15.4369 18.0590 18.0590 18.0906 18.0906 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 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 0.3333-0.0000 ( 5097 PWs) bands (ev): -59.1576 -59.1576 -59.1557 -59.1557 -31.7433 -31.7433 -31.7302 -31.7302 -28.6898 -28.6898 -28.6739 -28.6739 -28.4024 -28.4024 -28.3971 -28.3971 -6.5066 -6.5066 -6.1605 -6.1605 -5.3476 -5.3476 -5.0908 -5.0908 4.7942 4.7942 5.5618 5.5618 6.2729 6.2729 6.3953 6.3953 7.3150 7.3150 8.1003 8.1003 8.7238 8.7238 9.0996 9.0996 9.4095 9.4095 9.7469 9.7469 9.7994 9.7994 10.5863 10.5863 11.7556 11.7556 11.9070 11.9070 12.5920 12.5920 12.6805 12.6805 13.5832 13.5832 14.1989 14.1989 16.4122 16.4122 17.4297 17.4297 17.5927 17.5927 17.8389 17.8389 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 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 0.3333 0.1607 ( 5124 PWs) bands (ev): -59.1562 -59.1562 -59.1544 -59.1544 -31.7474 -31.7474 -31.7347 -31.7347 -28.6935 -28.6935 -28.6762 -28.6762 -28.4142 -28.4142 -28.4075 -28.4075 -6.4140 -6.4140 -6.0779 -6.0779 -5.4007 -5.4007 -5.1560 -5.1560 4.9406 4.9406 5.6894 5.6894 6.2063 6.2063 6.3468 6.3468 7.5240 7.5240 8.3241 8.3241 8.4349 8.4349 8.8135 8.8135 9.2580 9.2580 9.7858 9.7858 9.8908 9.8908 10.2057 10.2057 11.9469 11.9469 12.1379 12.1379 12.6276 12.6276 12.9290 12.9290 13.5377 13.5377 14.0790 14.0790 16.5115 16.5115 17.0395 17.0395 17.5470 17.5470 17.7348 17.7348 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 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 0.3333 0.3213 ( 5129 PWs) bands (ev): -59.1526 -59.1526 -59.1511 -59.1511 -31.7579 -31.7579 -31.7463 -31.7463 -28.7065 -28.7065 -28.6836 -28.6836 -28.4414 -28.4414 -28.4293 -28.4293 -6.1771 -6.1771 -5.8861 -5.8861 -5.5098 -5.5098 -5.3172 -5.3172 5.3381 5.3381 5.9294 5.9294 6.1501 6.1501 6.4058 6.4058 7.5447 7.5447 7.9775 7.9775 8.3350 8.3350 8.8757 8.8757 9.0105 9.0105 9.5850 9.5850 9.7590 9.7590 10.2528 10.2528 12.2464 12.2464 12.3217 12.3217 12.8433 12.8433 13.1204 13.1204 13.5336 13.5336 13.8296 13.8296 16.2296 16.2296 16.8793 16.8793 17.0500 17.0500 17.7898 17.7898 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 0.9962 0.9962 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 0.3333 0.4820 ( 5106 PWs) bands (ev): -59.1483 -59.1483 -59.1474 -59.1474 -31.7703 -31.7703 -31.7598 -31.7598 -28.7273 -28.7273 -28.6967 -28.6967 -28.4656 -28.4656 -28.4474 -28.4474 -5.9331 -5.9331 -5.7835 -5.7835 -5.5088 -5.5088 -5.4578 -5.4578 5.8438 5.8438 5.9951 5.9951 6.1944 6.1944 6.4534 6.4534 7.1876 7.1876 7.7073 7.7073 8.4386 8.4386 8.8298 8.8298 8.9305 8.9305 9.4715 9.4715 9.9374 9.9374 10.5578 10.5578 12.0254 12.0254 12.5607 12.5607 12.8883 12.8883 13.1935 13.1935 13.2330 13.2330 14.0048 14.0048 15.6744 15.6744 16.5767 16.5767 17.0720 17.0720 17.8864 17.8864 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 0.5454 0.5454 0.0617 0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6426 ( 5104 PWs) bands (ev): -59.1454 -59.1454 -59.1451 -59.1451 -31.7786 -31.7786 -31.7689 -31.7689 -28.7438 -28.7438 -28.7085 -28.7085 -28.4772 -28.4772 -28.4559 -28.4559 -5.9279 -5.9279 -5.6619 -5.6619 -5.6123 -5.6123 -5.3293 -5.3293 5.7998 5.7998 6.2351 6.2351 6.3268 6.3268 6.4024 6.4024 6.9037 6.9037 7.8843 7.8843 8.4066 8.4066 8.5779 8.5779 9.1320 9.1320 9.6380 9.6380 10.1625 10.1625 10.5424 10.5424 11.8995 11.8995 12.6090 12.6090 12.6690 12.6690 12.8883 12.8883 13.3680 13.3680 14.2245 14.2245 15.3913 15.3913 16.3675 16.3675 17.0894 17.0894 18.0107 18.0107 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 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 = 0.3333-0.5000 0.0000 ( 5116 PWs) bands (ev): -59.1567 -59.1567 -59.1567 -59.1567 -31.7369 -31.7369 -31.7369 -31.7369 -28.6824 -28.6824 -28.6824 -28.6824 -28.3994 -28.3994 -28.3994 -28.3994 -6.3579 -6.3579 -6.3579 -6.3579 -5.1865 -5.1865 -5.1865 -5.1865 5.0095 5.0095 5.0095 5.0095 6.2995 6.2995 6.2995 6.2995 7.9998 7.9998 7.9998 7.9998 9.0652 9.0652 9.0652 9.0652 9.5312 9.5312 9.5312 9.5312 9.9936 9.9936 9.9936 9.9936 12.0905 12.0905 12.0905 12.0905 12.2240 12.2240 12.2240 12.2240 13.9580 13.9580 13.9580 13.9580 16.9404 16.9404 16.9404 16.9404 17.6994 17.6994 17.6994 17.6994 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 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 = 0.3333-0.5000 0.1607 ( 5124 PWs) bands (ev): -59.1553 -59.1553 -59.1553 -59.1553 -31.7425 -31.7425 -31.7398 -31.7398 -28.6894 -28.6894 -28.6811 -28.6811 -28.4127 -28.4127 -28.4084 -28.4084 -6.2727 -6.2727 -6.2683 -6.2683 -5.2495 -5.2495 -5.2430 -5.2430 5.1435 5.1435 5.1530 5.1530 6.2472 6.2472 6.2484 6.2484 8.1456 8.1456 8.1472 8.1472 9.0008 9.0008 9.0108 9.0108 9.2685 9.2685 9.2881 9.2881 9.8808 9.8808 9.9043 9.9043 12.1683 12.1683 12.2159 12.2159 12.4655 12.4655 12.5168 12.5168 13.8376 13.8376 13.8568 13.8568 16.9399 16.9399 16.9834 16.9834 17.4639 17.4639 17.4934 17.4934 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 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 = 0.3333-0.5000 0.3213 ( 5122 PWs) bands (ev): -59.1518 -59.1518 -59.1518 -59.1518 -31.7547 -31.7547 -31.7497 -31.7497 -28.7039 -28.7039 -28.6867 -28.6867 -28.4400 -28.4400 -28.4303 -28.4303 -6.0539 -6.0539 -6.0493 -6.0493 -5.3960 -5.3960 -5.3803 -5.3803 5.5006 5.5006 5.5160 5.5160 6.2026 6.2026 6.2078 6.2078 8.0036 8.0036 8.0110 8.0110 8.6890 8.6890 8.6959 8.6959 9.3514 9.3514 9.3773 9.3773 9.7972 9.7972 9.8036 9.8036 12.4802 12.4802 12.5096 12.5096 12.7255 12.7255 12.7943 12.7943 13.5927 13.5927 13.6483 13.6483 16.6460 16.6460 16.6877 16.6877 17.3481 17.3481 17.3668 17.3668 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 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 = 0.3333-0.5000 0.4820 ( 5114 PWs) bands (ev): -59.1479 -59.1479 -59.1479 -59.1479 -31.7685 -31.7685 -31.7617 -31.7617 -28.7246 -28.7246 -28.6998 -28.6998 -28.4639 -28.4639 -28.4492 -28.4492 -5.8433 -5.8433 -5.8342 -5.8342 -5.5187 -5.5187 -5.4819 -5.4819 5.8754 5.8754 5.8862 5.8862 6.2606 6.2606 6.2735 6.2735 7.4372 7.4372 7.4427 7.4427 8.7259 8.7259 8.7563 8.7563 9.1816 9.1816 9.1901 9.1901 10.2736 10.2736 10.2797 10.2797 12.5224 12.5224 12.5348 12.5348 12.7196 12.7196 12.7816 12.7816 13.5750 13.5750 13.6632 13.6632 16.1771 16.1771 16.1940 16.1940 17.4574 17.4574 17.4650 17.4650 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 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 = 0.3333-0.5000 0.6426 ( 5106 PWs) bands (ev): -59.1453 -59.1453 -59.1453 -59.1453 -31.7777 -31.7777 -31.7700 -31.7700 -28.7407 -28.7407 -28.7119 -28.7119 -28.4754 -28.4754 -28.4580 -28.4580 -5.8119 -5.8119 -5.7951 -5.7951 -5.4860 -5.4860 -5.4376 -5.4376 5.9851 5.9851 5.9905 5.9905 6.3698 6.3698 6.3777 6.3777 7.2625 7.2625 7.2670 7.2670 8.4545 8.4545 8.4967 8.4967 9.4297 9.4297 9.4344 9.4344 10.5600 10.5600 10.5674 10.5674 12.2994 12.2994 12.3344 12.3344 12.6355 12.6355 12.6799 12.6799 13.7215 13.7215 13.8133 13.8133 15.9113 15.9113 15.9171 15.9171 17.5221 17.5221 17.5394 17.5394 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 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 =-0.5000-0.5000 0.0000 ( 5100 PWs) bands (ev): -59.1567 -59.1567 -59.1567 -59.1567 -31.7370 -31.7370 -31.7370 -31.7370 -28.6832 -28.6832 -28.6832 -28.6832 -28.3985 -28.3985 -28.3985 -28.3985 -6.3953 -6.3953 -6.3953 -6.3953 -5.1265 -5.1265 -5.1265 -5.1265 4.7989 4.7989 4.7989 4.7989 6.2506 6.2506 6.2506 6.2506 8.6142 8.6142 8.6142 8.6142 8.6311 8.6311 8.6311 8.6311 9.7717 9.7717 9.7717 9.7717 10.3269 10.3269 10.3269 10.3269 11.7195 11.7195 11.7195 11.7195 11.9240 11.9240 11.9240 11.9240 14.0475 14.0475 14.0475 14.0475 16.8231 16.8231 16.8231 16.8231 17.8214 17.8214 17.8214 17.8214 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 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 =-0.5000-0.5000 0.1607 ( 5096 PWs) bands (ev): -59.1553 -59.1553 -59.1553 -59.1553 -31.7412 -31.7412 -31.7412 -31.7412 -28.6859 -28.6859 -28.6859 -28.6859 -28.4098 -28.4098 -28.4098 -28.4098 -6.3064 -6.3064 -6.3064 -6.3064 -5.1906 -5.1906 -5.1906 -5.1906 4.9455 4.9455 4.9455 4.9455 6.1955 6.1955 6.1955 6.1955 8.7123 8.7123 8.7123 8.7123 8.8365 8.8365 8.8365 8.8365 9.2928 9.2928 9.2928 9.2928 10.0545 10.0545 10.0545 10.0545 12.0039 12.0039 12.0039 12.0039 12.2066 12.2066 12.2066 12.2066 13.9124 13.9124 13.9124 13.9124 16.9033 16.9033 16.9033 16.9033 17.5683 17.5683 17.5683 17.5683 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 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 =-0.5000-0.5000 0.3213 ( 5116 PWs) bands (ev): -59.1518 -59.1518 -59.1518 -59.1518 -31.7522 -31.7522 -31.7522 -31.7522 -28.6959 -28.6959 -28.6959 -28.6959 -28.4348 -28.4348 -28.4348 -28.4348 -6.0776 -6.0776 -6.0776 -6.0776 -5.3493 -5.3493 -5.3493 -5.3493 5.3442 5.3442 5.3442 5.3442 6.1279 6.1279 6.1279 6.1279 8.3874 8.3874 8.3874 8.3874 8.9400 8.9400 8.9400 8.9400 9.0440 9.0440 9.0440 9.0440 9.8837 9.8837 9.8837 9.8837 12.3907 12.3907 12.3907 12.3907 12.7103 12.7103 12.7103 12.7103 13.5535 13.5535 13.5535 13.5535 16.9662 16.9662 16.9662 16.9662 17.1115 17.1115 17.1115 17.1115 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 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 =-0.5000-0.5000 0.4820 ( 5144 PWs) bands (ev): -59.1478 -59.1478 -59.1478 -59.1478 -31.7652 -31.7652 -31.7652 -31.7652 -28.7126 -28.7126 -28.7126 -28.7126 -28.4566 -28.4566 -28.4566 -28.4566 -5.8110 -5.8110 -5.8110 -5.8110 -5.5237 -5.5237 -5.5237 -5.5237 5.8615 5.8615 5.8615 5.8615 6.1368 6.1368 6.1368 6.1368 7.5643 7.5643 7.5643 7.5643 8.7008 8.7008 8.7008 8.7008 9.2494 9.2494 9.2494 9.2494 10.3276 10.3276 10.3276 10.3276 12.5835 12.5835 12.5835 12.5835 13.0617 13.0617 13.0617 13.0617 13.1885 13.1885 13.1885 13.1885 16.5687 16.5687 16.5687 16.5687 17.0961 17.0961 17.0961 17.0961 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 0.9999 0.9999 0.9999 0.9999 0.6342 0.6342 0.6342 0.6342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.6426 ( 5120 PWs) bands (ev): -59.1453 -59.1453 -59.1453 -59.1453 -31.7739 -31.7739 -31.7739 -31.7739 -28.7265 -28.7265 -28.7265 -28.7265 -28.4669 -28.4669 -28.4669 -28.4669 -5.6570 -5.6570 -5.6570 -5.6570 -5.6097 -5.6097 -5.6097 -5.6097 6.1571 6.1571 6.1571 6.1571 6.3034 6.3034 6.3034 6.3034 7.0467 7.0467 7.0467 7.0467 8.4274 8.4274 8.4274 8.4274 9.4917 9.4917 9.4917 9.4917 10.6653 10.6653 10.6653 10.6653 12.6130 12.6130 12.6130 12.6130 12.7620 12.7620 12.7620 12.7620 13.4089 13.4089 13.4089 13.4089 16.3569 16.3569 16.3569 16.3569 17.0562 17.0562 17.0562 17.0562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1960 ev ! total energy = -506.16750770 Ry Harris-Foulkes estimate = -506.16750770 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -163.15311570 Ry hartree contribution = 113.41886011 Ry xc contribution = -69.85107071 Ry ewald contribution = -386.58199702 Ry smearing contrib. (-TS) = -0.00018438 Ry convergence has been achieved in 12 iterations Writing output data file RuO2.save init_run : 1.78s CPU 1.86s WALL ( 1 calls) electrons : 74.08s CPU 75.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 65.31s CPU 66.64s WALL ( 12 calls) sum_band : 8.40s CPU 8.51s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.28s CPU 0.29s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 1250 calls) cegterg : 61.79s CPU 62.85s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.25s WALL ( 600 calls) addusdens : 0.05s CPU 0.03s WALL ( 12 calls) Called by *egterg: h_psi : 39.41s CPU 40.36s WALL ( 2207 calls) s_psi : 1.16s CPU 1.27s WALL ( 2207 calls) g_psi : 0.12s CPU 0.11s WALL ( 1557 calls) cdiaghg : 15.33s CPU 15.47s WALL ( 2157 calls) cegterg:over : 2.58s CPU 2.50s WALL ( 1557 calls) cegterg:upda : 1.92s CPU 1.95s WALL ( 1557 calls) cegterg:last : 0.74s CPU 0.79s WALL ( 600 calls) cdiaghg:chol : 0.95s CPU 0.91s WALL ( 2157 calls) cdiaghg:inve : 0.52s CPU 0.56s WALL ( 2157 calls) cdiaghg:para : 0.88s CPU 0.96s WALL ( 4314 calls) Called by h_psi: h_psi:vloc : 34.17s CPU 34.93s WALL ( 2207 calls) h_psi:vnl : 5.10s CPU 5.26s WALL ( 2207 calls) add_vuspsi : 2.39s CPU 2.55s WALL ( 2207 calls) General routines calbec : 3.58s CPU 3.58s WALL ( 2807 calls) fft : 0.06s CPU 0.07s WALL ( 387 calls) ffts : 0.00s CPU 0.02s WALL ( 100 calls) fftw : 39.12s CPU 40.04s WALL ( 498280 calls) interpolate : 0.01s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 16.17s CPU 16.77s WALL ( 498767 calls) PWSCF : 1m19.50s CPU 1m23.14s WALL This run was terminated on: 20:57:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=