Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 2: 1 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 8 2 1319 682 102 Max 14 9 3 1342 717 127 Sum 955 637 187 95615 50209 8123 bravais-lattice index = 14 lattice parameter (alat) = 7.3556 a.u. unit-cell volume = 1366.4929 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.355551 celldm(2)= 1.000000 celldm(3)= 3.964890 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 3.964890 ) 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 0.252214 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 P 5.00 30.97380 P( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 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 ) ( -1.9824452 ) 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 ) ( 1.9824452 ) 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 ) ( -1.9824452 ) 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 ) ( -1.9824452 ) 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 ) ( 1.9824452 ) 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 ) ( 1.9824452 ) 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 ) ( 1.9824452 ) 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 ) ( -1.9824452 ) 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 ) ( 1.9824452 ) 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 ) ( 1.9824452 ) 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 ) ( -1.9824452 ) 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 ) ( -1.9824452 ) 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 0.0840713), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0840713), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0840713), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0840713), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0840713), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0840713), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0840713), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0840713), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0840713), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0840713), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0840713), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0840713), 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: 95615 G-vectors FFT dimensions: ( 40, 40, 150) Smooth grid: 50209 G-vectors FFT dimensions: ( 32, 32, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 168, 124) NL pseudopotentials 0.52 Mb ( 84, 408) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1323) G-vector shells 0.01 Mb ( 668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 168, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.98209, renormalised to 104.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.3 secs total energy = -789.53068517 Ry Harris-Foulkes estimate = -792.01784360 Ry estimated scf accuracy < 3.04510771 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 6.4 total cpu time spent up to now is 37.0 secs total energy = -781.45239191 Ry Harris-Foulkes estimate = -806.59916354 Ry estimated scf accuracy < 185.62103240 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.4 total cpu time spent up to now is 52.8 secs total energy = -791.56804740 Ry Harris-Foulkes estimate = -791.89012992 Ry estimated scf accuracy < 0.82163909 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-04, avg # of iterations = 2.7 total cpu time spent up to now is 62.9 secs total energy = -791.33488467 Ry Harris-Foulkes estimate = -792.04416091 Ry estimated scf accuracy < 9.35036732 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-04, avg # of iterations = 2.3 total cpu time spent up to now is 72.0 secs total energy = -791.70100674 Ry Harris-Foulkes estimate = -791.73202967 Ry estimated scf accuracy < 0.25448464 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 1.7 total cpu time spent up to now is 79.9 secs total energy = -791.69756558 Ry Harris-Foulkes estimate = -791.71758476 Ry estimated scf accuracy < 0.11215392 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.1 total cpu time spent up to now is 87.3 secs total energy = -791.70540098 Ry Harris-Foulkes estimate = -791.70618206 Ry estimated scf accuracy < 0.00403524 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 5.4 total cpu time spent up to now is 104.3 secs total energy = -791.70783323 Ry Harris-Foulkes estimate = -791.70813726 Ry estimated scf accuracy < 0.00186995 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 1.0 total cpu time spent up to now is 111.7 secs total energy = -791.70787255 Ry Harris-Foulkes estimate = -791.70792708 Ry estimated scf accuracy < 0.00022422 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 122.0 secs total energy = -791.70791331 Ry Harris-Foulkes estimate = -791.70792378 Ry estimated scf accuracy < 0.00006834 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 1.3 total cpu time spent up to now is 129.6 secs total energy = -791.70791844 Ry Harris-Foulkes estimate = -791.70791869 Ry estimated scf accuracy < 0.00000061 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 144.9 secs total energy = -791.70791925 Ry Harris-Foulkes estimate = -791.70791941 Ry estimated scf accuracy < 0.00000104 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 1.1 total cpu time spent up to now is 152.4 secs total energy = -791.70791928 Ry Harris-Foulkes estimate = -791.70791929 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.9 total cpu time spent up to now is 161.3 secs total energy = -791.70791929 Ry Harris-Foulkes estimate = -791.70791929 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 3.5 total cpu time spent up to now is 172.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6283 PWs) bands (ev): -29.4303 -29.4303 -29.4270 -29.4270 -29.4264 -29.4264 -29.4232 -29.4232 -10.7566 -10.7566 -10.7459 -10.7459 -10.7345 -10.7345 -10.7246 -10.7246 -9.4817 -9.4817 -9.4763 -9.4763 -9.4716 -9.4716 -9.4663 -9.4663 -9.2873 -9.2873 -9.2344 -9.2344 -9.2183 -9.2183 -9.1626 -9.1626 0.5093 0.5093 0.6569 0.6569 0.9262 0.9262 1.0932 1.0932 6.8927 6.8927 7.4098 7.4098 7.8546 7.8546 7.8802 7.8802 7.8944 7.8944 7.9208 7.9208 8.0195 8.0195 8.2041 8.2041 8.2314 8.2314 8.2554 8.2554 8.2848 8.2848 9.1363 9.1363 10.1548 10.1548 10.2289 10.2289 10.2501 10.2501 10.3152 10.3152 10.4520 10.4520 10.6663 10.6663 10.7969 10.7969 10.8294 10.8294 10.8428 10.8428 10.8433 10.8433 10.9020 10.9020 10.9750 10.9750 10.9933 10.9933 11.0079 11.0079 11.2029 11.2029 11.2897 11.2897 11.3137 11.3137 11.3313 11.3313 11.3751 11.3751 11.6957 11.6957 11.7606 11.7606 12.6009 12.6009 13.8530 13.8530 15.0252 15.0252 15.0605 15.0605 15.2272 15.2272 15.2490 15.2490 15.2614 15.2614 15.2741 15.2741 15.3320 15.3320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0841 ( 6312 PWs) bands (ev): -29.4298 -29.4298 -29.4285 -29.4285 -29.4250 -29.4250 -29.4236 -29.4236 -10.7547 -10.7547 -10.7497 -10.7497 -10.7309 -10.7309 -10.7263 -10.7263 -9.4807 -9.4807 -9.4783 -9.4783 -9.4696 -9.4696 -9.4672 -9.4672 -9.2795 -9.2795 -9.2579 -9.2579 -9.1940 -9.1940 -9.1712 -9.1712 0.5374 0.5374 0.6074 0.6074 0.9804 0.9804 1.0602 1.0602 6.9782 6.9782 7.2091 7.2091 7.8635 7.8635 7.8832 7.8832 7.8893 7.8893 7.9095 7.9095 8.2158 8.2158 8.2432 8.2432 8.2459 8.2459 8.2724 8.2724 8.3287 8.3287 8.8389 8.8389 10.1720 10.1720 10.2091 10.2091 10.2652 10.2652 10.2962 10.2962 10.5133 10.5133 10.6009 10.6009 10.8273 10.8273 10.8453 10.8453 10.8879 10.8879 10.9085 10.9085 10.9536 10.9536 10.9551 10.9551 11.0235 11.0235 11.0527 11.0527 11.1572 11.1572 11.1618 11.1618 11.3990 11.3990 11.4868 11.4868 11.5443 11.5443 11.6416 11.6416 11.7000 11.7000 12.0921 12.0921 14.3508 14.3508 14.9833 14.9833 15.0789 15.0789 15.1013 15.1013 15.1688 15.1688 15.1911 15.1911 15.3361 15.3361 15.3563 15.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 6305 PWs) bands (ev): -29.4265 -29.4265 -29.4233 -29.4233 -29.4229 -29.4229 -29.4197 -29.4197 -10.7814 -10.7814 -10.7729 -10.7729 -10.7593 -10.7593 -10.7515 -10.7515 -9.5258 -9.5258 -9.5204 -9.5204 -9.5173 -9.5173 -9.5120 -9.5120 -9.2890 -9.2890 -9.2384 -9.2384 -9.2219 -9.2219 -9.1690 -9.1690 0.7137 0.7137 0.8530 0.8530 1.1156 1.1156 1.2728 1.2728 6.9202 6.9202 7.4192 7.4192 7.5638 7.5638 7.8064 7.8064 7.9438 7.9438 8.0453 8.0453 8.0642 8.0642 8.0926 8.0926 8.2551 8.2551 8.4165 8.4165 8.4719 8.4719 9.2850 9.2850 9.8606 9.8606 10.1866 10.1866 10.2808 10.2808 10.3022 10.3022 10.5120 10.5120 10.7060 10.7060 10.7778 10.7778 10.8357 10.8357 10.8706 10.8706 10.9284 10.9284 10.9705 10.9705 10.9746 10.9746 11.0643 11.0643 11.1024 11.1024 11.2261 11.2261 11.2603 11.2603 11.3293 11.3293 11.3371 11.3371 11.3605 11.3605 11.5710 11.5710 11.7371 11.7371 12.7400 12.7400 13.9020 13.9020 14.5207 14.5207 14.6559 14.6559 14.8983 14.8983 15.0436 15.0436 15.1954 15.1954 15.2348 15.2348 15.5470 15.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0841 ( 6319 PWs) bands (ev): -29.4260 -29.4260 -29.4248 -29.4248 -29.4214 -29.4214 -29.4201 -29.4201 -10.7797 -10.7797 -10.7757 -10.7757 -10.7567 -10.7567 -10.7530 -10.7530 -9.5249 -9.5249 -9.5226 -9.5226 -9.5152 -9.5152 -9.5129 -9.5129 -9.2814 -9.2814 -9.2607 -9.2607 -9.1990 -9.1990 -9.1771 -9.1771 0.7404 0.7404 0.8066 0.8066 1.1664 1.1664 1.2416 1.2416 6.9979 6.9979 7.2078 7.2078 7.6965 7.6965 7.7789 7.7789 7.9635 7.9635 8.0082 8.0082 8.0616 8.0616 8.0813 8.0813 8.4303 8.4303 8.4583 8.4583 8.4859 8.4859 8.9444 8.9444 10.0643 10.0643 10.1774 10.1774 10.2808 10.2808 10.2917 10.2917 10.5597 10.5597 10.6606 10.6606 10.7902 10.7902 10.8226 10.8226 10.8776 10.8776 10.9082 10.9082 10.9694 10.9694 10.9993 10.9993 11.0398 11.0398 11.0937 11.0937 11.1298 11.1298 11.1664 11.1664 11.3924 11.3924 11.4969 11.4969 11.5168 11.5168 11.6597 11.6597 11.6961 11.6961 12.2823 12.2823 14.3254 14.3254 14.5904 14.5904 14.6984 14.6984 14.7661 14.7661 14.9085 14.9085 15.2712 15.2712 15.3273 15.3273 15.4846 15.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 6315 PWs) bands (ev): -29.4168 -29.4168 -29.4139 -29.4139 -29.4136 -29.4136 -29.4107 -29.4107 -10.8479 -10.8479 -10.8434 -10.8434 -10.8280 -10.8280 -10.8240 -10.8240 -9.6333 -9.6333 -9.6305 -9.6305 -9.6239 -9.6239 -9.6211 -9.6211 -9.2864 -9.2864 -9.2410 -9.2410 -9.2272 -9.2272 -9.1802 -9.1802 1.2376 1.2376 1.3543 1.3543 1.5868 1.5868 1.7161 1.7161 6.9554 6.9554 7.2651 7.2651 7.2827 7.2827 7.4642 7.4642 7.7559 7.7559 7.9861 7.9861 8.3431 8.3431 8.5617 8.5617 8.6007 8.6007 8.9742 8.9742 9.0368 9.0368 9.3189 9.3189 9.6567 9.6567 10.2965 10.2965 10.3657 10.3657 10.3802 10.3802 10.4376 10.4376 10.5051 10.5051 10.8111 10.8111 10.8414 10.8414 10.8881 10.8881 10.9724 10.9724 10.9956 10.9956 11.0365 11.0365 11.1060 11.1060 11.1603 11.1603 11.2328 11.2328 11.3032 11.3032 11.3437 11.3437 11.3913 11.3913 11.4713 11.4713 11.6878 11.6878 11.7537 11.7537 12.6530 12.6530 13.7396 13.7396 13.9005 13.9005 14.2155 14.2155 14.3371 14.3371 14.3662 14.3662 14.5138 14.5138 14.7996 14.7996 15.5875 15.5875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0841 ( 6302 PWs) bands (ev): -29.4164 -29.4164 -29.4153 -29.4153 -29.4122 -29.4122 -29.4111 -29.4111 -10.8469 -10.8469 -10.8447 -10.8447 -10.8268 -10.8268 -10.8249 -10.8249 -9.6327 -9.6327 -9.6314 -9.6314 -9.6230 -9.6230 -9.6217 -9.6217 -9.2796 -9.2796 -9.2611 -9.2611 -9.2067 -9.2067 -9.1874 -9.1874 1.2602 1.2602 1.3159 1.3159 1.6283 1.6283 1.6903 1.6903 7.0079 7.0079 7.1372 7.1372 7.3724 7.3724 7.4407 7.4407 7.7884 7.7884 7.8865 7.8865 8.5565 8.5565 8.5802 8.5802 8.5906 8.5906 8.9800 8.9800 8.9917 8.9917 9.0219 9.0219 9.9522 9.9522 10.2262 10.2262 10.3575 10.3575 10.3623 10.3623 10.4564 10.4564 10.4853 10.4853 10.8164 10.8164 10.8518 10.8518 10.8782 10.8782 10.9449 10.9449 11.0321 11.0321 11.0548 11.0548 11.1107 11.1107 11.1648 11.1648 11.1804 11.1804 11.2727 11.2727 11.3287 11.3287 11.3446 11.3446 11.5131 11.5131 11.6765 11.6765 11.9840 11.9840 12.4222 12.4222 13.8062 13.8062 13.8541 13.8541 14.0248 14.0248 14.1263 14.1263 14.6557 14.6557 14.8013 14.8013 15.0728 15.0728 15.4286 15.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6293 PWs) bands (ev): -29.4056 -29.4056 -29.4036 -29.4036 -29.4026 -29.4026 -29.4006 -29.4006 -10.9293 -10.9293 -10.9275 -10.9275 -10.9156 -10.9156 -10.9141 -10.9141 -9.7430 -9.7430 -9.7415 -9.7415 -9.7339 -9.7339 -9.7326 -9.7326 -9.2769 -9.2769 -9.2420 -9.2420 -9.2252 -9.2252 -9.1894 -9.1894 1.8429 1.8429 1.9323 1.9323 2.0892 2.0892 2.1840 2.1840 6.8331 6.8331 7.0285 7.0285 7.3283 7.3283 7.3882 7.3882 7.9209 7.9209 8.2078 8.2078 8.2460 8.2460 8.8971 8.8971 9.2512 9.2512 9.2766 9.2766 9.7484 9.7484 9.8023 9.8023 10.0826 10.0826 10.3574 10.3574 10.4140 10.4140 10.4561 10.4561 10.4657 10.4657 10.6130 10.6130 10.7941 10.7941 10.8450 10.8450 10.8842 10.8842 10.9859 10.9859 11.0599 11.0599 11.1211 11.1211 11.1383 11.1383 11.1886 11.1886 11.2703 11.2703 11.2979 11.2979 11.3839 11.3839 11.5346 11.5346 11.5884 11.5884 11.6798 11.6798 11.7978 11.7978 12.2988 12.2988 13.0918 13.0918 13.1746 13.1746 13.5748 13.5748 13.9378 13.9378 13.9758 13.9758 14.0881 14.0881 14.3210 14.3210 14.5112 14.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8434 0.8434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0841 ( 6282 PWs) bands (ev): -29.4053 -29.4053 -29.4044 -29.4044 -29.4018 -29.4018 -29.4009 -29.4009 -10.9289 -10.9289 -10.9280 -10.9280 -10.9152 -10.9152 -10.9144 -10.9144 -9.7426 -9.7426 -9.7419 -9.7419 -9.7336 -9.7336 -9.7329 -9.7329 -9.2714 -9.2714 -9.2566 -9.2566 -9.2105 -9.2105 -9.1952 -9.1952 1.8601 1.8601 1.9025 1.9025 2.1204 2.1204 2.1655 2.1655 6.8737 6.8737 6.9687 6.9687 7.3561 7.3561 7.3892 7.3892 7.9363 7.9363 8.0264 8.0264 8.5036 8.5036 8.7724 8.7724 9.2572 9.2572 9.2699 9.2699 9.7616 9.7616 9.7884 9.7884 10.1692 10.1692 10.3063 10.3063 10.4279 10.4279 10.4498 10.4498 10.4914 10.4914 10.5635 10.5635 10.8084 10.8084 10.8418 10.8418 10.8892 10.8892 10.9635 10.9635 11.0380 11.0380 11.0976 11.0976 11.1720 11.1720 11.2243 11.2243 11.2628 11.2628 11.3036 11.3036 11.3870 11.3870 11.4216 11.4216 11.5861 11.5861 11.7184 11.7184 11.9599 11.9599 12.2285 12.2285 13.1742 13.1742 13.2398 13.2398 13.4777 13.4777 13.5988 13.5988 13.8432 13.8432 14.0521 14.0521 14.7260 14.7260 14.8370 14.8370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 6254 PWs) bands (ev): -29.3982 -29.3982 -29.3971 -29.3971 -29.3952 -29.3952 -29.3941 -29.3941 -10.9839 -10.9839 -10.9833 -10.9833 -10.9789 -10.9789 -10.9781 -10.9781 -9.8059 -9.8059 -9.8048 -9.8048 -9.8001 -9.8001 -9.7992 -9.7992 -9.2667 -9.2667 -9.2456 -9.2456 -9.2179 -9.2179 -9.1962 -9.1962 2.2424 2.2424 2.3160 2.3160 2.3750 2.3750 2.4491 2.4491 6.7671 6.7671 6.9163 6.9163 7.4926 7.4926 7.6755 7.6755 8.0864 8.0864 8.1830 8.1830 8.4701 8.4701 8.7583 8.7583 9.7772 9.7772 9.7862 9.7862 10.1501 10.1501 10.3208 10.3208 10.3477 10.3477 10.3835 10.3835 10.5364 10.5364 10.5953 10.5953 10.6534 10.6534 10.7251 10.7251 10.8610 10.8610 10.8758 10.8758 10.9018 10.9018 10.9331 10.9331 11.0528 11.0528 11.1032 11.1032 11.1833 11.1833 11.2624 11.2624 11.3904 11.3904 11.4230 11.4230 11.4581 11.4581 11.5676 11.5676 11.5782 11.5782 11.8370 11.8370 11.9049 11.9049 12.2068 12.2068 12.2530 12.2530 12.8141 12.8141 13.1258 13.1258 13.3063 13.3063 13.5647 13.5647 13.7548 13.7548 13.9000 13.9000 14.0711 14.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2318 0.2318 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0841 ( 6266 PWs) bands (ev): -29.3980 -29.3980 -29.3974 -29.3974 -29.3949 -29.3949 -29.3943 -29.3943 -10.9838 -10.9838 -10.9835 -10.9835 -10.9787 -10.9787 -10.9783 -10.9783 -9.8057 -9.8057 -9.8051 -9.8051 -9.7999 -9.7999 -9.7994 -9.7994 -9.2628 -9.2628 -9.2530 -9.2530 -9.2104 -9.2104 -9.2002 -9.2002 2.2551 2.2551 2.2881 2.2881 2.4030 2.4030 2.4363 2.4363 6.8002 6.8002 6.8741 6.8741 7.5392 7.5392 7.6328 7.6328 8.0956 8.0956 8.1553 8.1553 8.5506 8.5506 8.6924 8.6924 9.7794 9.7794 9.7841 9.7841 10.1941 10.1941 10.2782 10.2782 10.3563 10.3563 10.3742 10.3742 10.5531 10.5531 10.5837 10.5837 10.6973 10.6973 10.7394 10.7394 10.8467 10.8467 10.8595 10.8595 10.9107 10.9107 10.9283 10.9283 11.0624 11.0624 11.1313 11.1313 11.1549 11.1549 11.2309 11.2309 11.3104 11.3104 11.3799 11.3799 11.4410 11.4410 11.4477 11.4477 11.8414 11.8414 11.8731 11.8731 11.9222 11.9222 12.1536 12.1536 12.4078 12.4078 12.8705 12.8705 12.9647 12.9647 13.3289 13.3289 13.3660 13.3660 13.4574 13.4574 14.0246 14.0246 14.0688 14.0688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1794 0.1794 0.0207 0.0207 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 6311 PWs) bands (ev): -29.4197 -29.4197 -29.4166 -29.4166 -29.4166 -29.4166 -29.4135 -29.4135 -10.8305 -10.8305 -10.8243 -10.8243 -10.8030 -10.8030 -10.7971 -10.7971 -9.6140 -9.6140 -9.6085 -9.6085 -9.5824 -9.5824 -9.5768 -9.5768 -9.2890 -9.2890 -9.2417 -9.2417 -9.2266 -9.2266 -9.1776 -9.1776 1.0793 1.0793 1.2031 1.2031 1.4481 1.4481 1.5864 1.5864 6.9711 6.9711 7.3085 7.3085 7.3720 7.3720 7.5635 7.5635 7.7340 7.7340 7.9127 7.9127 8.3424 8.3424 8.4417 8.4417 8.4477 8.4477 8.7882 8.7882 8.8501 8.8501 9.4611 9.4611 9.5410 9.5410 10.2549 10.2549 10.3273 10.3273 10.3494 10.3494 10.4814 10.4814 10.5365 10.5365 10.7707 10.7707 10.8447 10.8447 10.8969 10.8969 10.9481 10.9481 11.0305 11.0305 11.0541 11.0541 11.0993 11.0993 11.1491 11.1491 11.1959 11.1959 11.2806 11.2806 11.3171 11.3171 11.3695 11.3695 11.4940 11.4940 11.6465 11.6465 11.7421 11.7421 12.7802 12.7802 13.6050 13.6050 13.8638 13.8638 14.2953 14.2953 14.3386 14.3386 14.8010 14.8010 14.9924 14.9924 15.0924 15.0924 15.7352 15.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0841 ( 6309 PWs) bands (ev): -29.4193 -29.4193 -29.4181 -29.4181 -29.4150 -29.4150 -29.4139 -29.4139 -10.8300 -10.8300 -10.8250 -10.8250 -10.8025 -10.8025 -10.7974 -10.7974 -9.6140 -9.6140 -9.6086 -9.6086 -9.5824 -9.5824 -9.5768 -9.5768 -9.2820 -9.2820 -9.2622 -9.2622 -9.2056 -9.2056 -9.1850 -9.1850 1.1031 1.1031 1.1624 1.1624 1.4924 1.4924 1.5589 1.5589 7.0313 7.0313 7.1809 7.1809 7.4448 7.4448 7.5215 7.5215 7.7772 7.7772 7.8566 7.8566 8.4128 8.4128 8.4370 8.4370 8.5827 8.5827 8.8044 8.8044 8.8357 8.8357 9.0049 9.0049 9.9439 9.9439 10.2045 10.2045 10.3109 10.3109 10.3419 10.3419 10.4889 10.4889 10.5141 10.5141 10.7976 10.7976 10.8506 10.8506 10.8947 10.8947 10.9512 10.9512 10.9883 10.9883 11.0613 11.0613 11.0910 11.0910 11.1151 11.1151 11.1821 11.1821 11.2787 11.2787 11.3315 11.3315 11.3728 11.3728 11.4832 11.4832 11.6622 11.6622 11.9497 11.9497 12.4442 12.4442 13.7052 13.7052 13.9579 13.9579 14.1247 14.1247 14.4928 14.4928 14.7364 14.7364 15.0864 15.0864 15.2984 15.2984 15.6469 15.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 6283 PWs) bands (ev): -29.4093 -29.4093 -29.4069 -29.4069 -29.4062 -29.4062 -29.4039 -29.4039 -10.9162 -10.9162 -10.9124 -10.9124 -10.8676 -10.8676 -10.8636 -10.8636 -9.7443 -9.7443 -9.7387 -9.7387 -9.6707 -9.6707 -9.6647 -9.6647 -9.2854 -9.2854 -9.2441 -9.2441 -9.2299 -9.2299 -9.1878 -9.1878 1.6520 1.6520 1.7507 1.7507 1.9458 1.9458 2.0526 2.0526 6.9706 6.9706 7.1923 7.1923 7.2212 7.2212 7.3331 7.3331 7.7749 7.7749 8.0140 8.0140 8.3192 8.3192 9.0038 9.0038 9.0347 9.0347 9.0492 9.0492 9.4400 9.4400 9.5012 9.5012 9.9549 9.9549 10.3404 10.3404 10.3556 10.3556 10.3884 10.3884 10.4380 10.4380 10.5181 10.5181 10.8068 10.8068 10.8389 10.8389 10.9074 10.9074 10.9632 10.9632 11.0550 11.0550 11.1098 11.1098 11.1350 11.1350 11.1729 11.1729 11.2525 11.2525 11.2773 11.2773 11.3331 11.3331 11.3669 11.3669 11.6584 11.6584 11.7900 11.7900 11.8368 11.8368 12.4576 12.4576 12.7592 12.7592 13.2828 13.2828 13.6315 13.6315 14.0240 14.0240 14.3493 14.3493 14.5398 14.5398 14.8850 14.8850 15.1300 15.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.2348 0.2348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0841 ( 6291 PWs) bands (ev): -29.4090 -29.4090 -29.4080 -29.4080 -29.4052 -29.4052 -29.4043 -29.4043 -10.9162 -10.9162 -10.9124 -10.9124 -10.8676 -10.8676 -10.8636 -10.8636 -9.7442 -9.7442 -9.7387 -9.7387 -9.6707 -9.6707 -9.6647 -9.6647 -9.2801 -9.2801 -9.2602 -9.2602 -9.2134 -9.2134 -9.1934 -9.1934 1.6706 1.6706 1.7193 1.7193 1.9792 1.9792 2.0320 2.0320 7.0146 7.0146 7.1178 7.1178 7.2605 7.2605 7.3153 7.3153 7.8100 7.8100 7.9119 7.9119 8.5127 8.5127 8.8225 8.8225 9.0450 9.0450 9.0532 9.0532 9.4548 9.4548 9.4861 9.4861 10.0879 10.0879 10.2823 10.2823 10.3589 10.3589 10.3921 10.3921 10.4356 10.4356 10.4737 10.4737 10.8259 10.8259 10.8541 10.8541 10.8923 10.8923 10.9611 10.9611 11.0422 11.0422 11.0877 11.0877 11.1239 11.1239 11.1667 11.1667 11.2695 11.2695 11.3129 11.3129 11.3664 11.3664 11.4632 11.4632 11.4916 11.4916 11.6655 11.6655 12.0904 12.0904 12.3643 12.3643 12.8362 12.8362 13.1483 13.1483 13.6469 13.6469 13.9631 13.9631 14.3237 14.3237 14.5767 14.5767 15.0372 15.0372 15.2411 15.2411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 6269 PWs) bands (ev): -29.4000 -29.4000 -29.3986 -29.3986 -29.3970 -29.3970 -29.3956 -29.3956 -10.9959 -10.9959 -10.9942 -10.9942 -10.9261 -10.9261 -10.9244 -10.9244 -9.8490 -9.8490 -9.8434 -9.8434 -9.7421 -9.7421 -9.7358 -9.7358 -9.2788 -9.2788 -9.2464 -9.2464 -9.2279 -9.2279 -9.1954 -9.1954 2.1640 2.1640 2.2419 2.2419 2.3510 2.3510 2.4312 2.4312 6.8928 6.8928 7.0739 7.0739 7.4256 7.4256 7.5342 7.5342 8.0880 8.0880 8.1941 8.1941 8.2535 8.2535 8.7440 8.7440 9.5816 9.5816 9.5876 9.5876 9.9812 9.9812 9.9951 9.9951 10.2495 10.2495 10.3681 10.3681 10.4536 10.4536 10.5038 10.5038 10.5326 10.5326 10.7401 10.7401 10.8147 10.8147 10.8575 10.8575 10.8920 10.8920 10.9880 10.9880 11.0138 11.0138 11.1099 11.1099 11.1736 11.1736 11.2226 11.2226 11.2925 11.2925 11.3435 11.3435 11.4147 11.4147 11.4420 11.4420 11.5379 11.5379 11.8283 11.8283 11.9591 11.9591 12.1573 12.1573 12.3301 12.3301 12.9500 12.9500 13.1716 13.1716 13.4431 13.4431 13.5395 13.5395 13.7404 13.7404 14.0756 14.0756 14.2244 14.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3635 0.3635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0841 ( 6269 PWs) bands (ev): -29.3997 -29.3997 -29.3991 -29.3991 -29.3965 -29.3965 -29.3959 -29.3959 -10.9959 -10.9959 -10.9942 -10.9942 -10.9261 -10.9261 -10.9244 -10.9244 -9.8490 -9.8490 -9.8435 -9.8435 -9.7420 -9.7420 -9.7358 -9.7358 -9.2760 -9.2760 -9.2549 -9.2549 -9.2192 -9.2192 -9.1984 -9.1984 2.1756 2.1756 2.2193 2.2193 2.3742 2.3742 2.4188 2.4188 6.9313 6.9313 7.0200 7.0200 7.4619 7.4619 7.5204 7.5204 8.0692 8.0692 8.0908 8.0908 8.4471 8.4471 8.6550 8.6550 9.5821 9.5821 9.5859 9.5859 9.9836 9.9836 9.9907 9.9907 10.2847 10.2847 10.3440 10.3440 10.4624 10.4624 10.4990 10.4990 10.5873 10.5873 10.6993 10.6993 10.8177 10.8177 10.8466 10.8466 10.9088 10.9088 10.9583 10.9583 11.0307 11.0307 11.0808 11.0808 11.1717 11.1717 11.2185 11.2185 11.2953 11.2953 11.3391 11.3391 11.4068 11.4068 11.4326 11.4326 11.6003 11.6003 11.7656 11.7656 11.9993 11.9993 12.1203 12.1203 12.4965 12.4965 12.8997 12.8997 13.1317 13.1317 13.2411 13.2411 13.6467 13.6467 13.7050 13.7050 14.1576 14.1576 14.2436 14.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 6276 PWs) bands (ev): -29.3962 -29.3962 -29.3954 -29.3954 -29.3933 -29.3933 -29.3924 -29.3924 -11.0281 -11.0281 -11.0272 -11.0272 -10.9501 -10.9501 -10.9492 -10.9491 -9.8879 -9.8879 -9.8824 -9.8824 -9.7688 -9.7688 -9.7623 -9.7623 -9.2751 -9.2751 -9.2479 -9.2479 -9.2255 -9.2255 -9.1986 -9.1986 2.3664 2.3664 2.4385 2.4385 2.4941 2.4941 2.5657 2.5657 6.9000 6.9000 7.0509 7.0509 7.5585 7.5585 7.8160 7.8160 8.0855 8.0855 8.2214 8.2214 8.5148 8.5148 8.6964 8.6964 9.8271 9.8271 9.8756 9.8756 9.9145 9.9145 9.9409 9.9409 10.3360 10.3360 10.4448 10.4448 10.5218 10.5218 10.6068 10.6068 10.6412 10.6412 10.7404 10.7404 10.8289 10.8289 10.8772 10.8772 10.9051 10.9051 10.9717 10.9717 11.0253 11.0253 11.1552 11.1552 11.1984 11.1984 11.2320 11.2320 11.2936 11.2936 11.3644 11.3644 11.4646 11.4646 11.4738 11.4738 11.6514 11.6514 11.8264 11.8264 11.9776 11.9776 11.9837 11.9837 12.4087 12.4087 12.9096 12.9096 13.0302 13.0302 13.0555 13.0555 13.0934 13.0934 13.3978 13.3978 13.5797 13.5797 13.7399 13.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3958 0.3958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0841 ( 6265 PWs) bands (ev): -29.3960 -29.3960 -29.3956 -29.3956 -29.3930 -29.3930 -29.3926 -29.3926 -11.0281 -11.0281 -11.0272 -11.0272 -10.9500 -10.9500 -10.9492 -10.9492 -9.8879 -9.8879 -9.8824 -9.8824 -9.7688 -9.7688 -9.7624 -9.7624 -9.2738 -9.2738 -9.2517 -9.2517 -9.2216 -9.2216 -9.2000 -9.2000 2.3729 2.3729 2.4218 2.4218 2.5108 2.5108 2.5593 2.5593 6.9331 6.9331 7.0076 7.0076 7.6139 7.6139 7.7382 7.7382 8.1357 8.1357 8.2115 8.2115 8.5492 8.5492 8.6446 8.6446 9.8417 9.8417 9.8719 9.8719 9.9103 9.9103 9.9301 9.9301 10.3590 10.3590 10.4137 10.4137 10.5620 10.5620 10.6061 10.6061 10.6834 10.6834 10.7569 10.7569 10.8239 10.8239 10.8645 10.8645 10.9047 10.9047 10.9459 10.9459 11.0360 11.0360 11.0886 11.0886 11.1671 11.1671 11.1859 11.1859 11.3122 11.3122 11.3728 11.3728 11.4565 11.4565 11.4792 11.4792 11.7884 11.7884 11.8610 11.8610 11.9511 11.9511 11.9761 11.9761 12.4602 12.4602 12.7294 12.7294 12.9851 12.9851 13.0179 13.0179 13.2243 13.2243 13.3205 13.3205 13.6802 13.6802 13.7168 13.7168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9145 0.9145 0.0490 0.0490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 6260 PWs) bands (ev): -29.4007 -29.4007 -29.3992 -29.3992 -29.3977 -29.3977 -29.3962 -29.3962 -10.9985 -10.9985 -10.9963 -10.9963 -10.8998 -10.8998 -10.8974 -10.8974 -9.8706 -9.8706 -9.8642 -9.8642 -9.7186 -9.7186 -9.7110 -9.7110 -9.2885 -9.2885 -9.2493 -9.2493 -9.2351 -9.2351 -9.1964 -9.1964 2.1434 2.1434 2.2237 2.2237 2.3602 2.3602 2.4440 2.4440 7.0958 7.0958 7.2907 7.2907 7.2937 7.2937 7.4679 7.4679 7.9032 7.9032 8.1220 8.1220 8.2782 8.2782 8.7266 8.7266 9.4197 9.4197 9.4378 9.4378 9.8690 9.8690 9.8877 9.8877 10.2624 10.2624 10.2772 10.2772 10.3481 10.3481 10.4276 10.4276 10.5238 10.5238 10.6755 10.6755 10.8122 10.8122 10.8833 10.8833 10.9083 10.9083 10.9484 10.9484 11.0115 11.0115 11.0311 11.0311 11.1869 11.1869 11.2170 11.2170 11.2701 11.2701 11.3482 11.3482 11.4030 11.4030 11.4222 11.4222 11.6102 11.6102 11.7742 11.7742 12.0147 12.0147 12.0909 12.0909 12.4017 12.4017 12.6729 12.6729 13.2138 13.2138 13.5087 13.5087 13.5918 13.5918 13.6143 13.6143 14.1904 14.1904 14.2279 14.2279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9682 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0841 ( 6275 PWs) bands (ev): -29.4004 -29.4004 -29.3997 -29.3997 -29.3971 -29.3971 -29.3965 -29.3965 -10.9985 -10.9985 -10.9963 -10.9963 -10.8998 -10.8998 -10.8974 -10.8974 -9.8706 -9.8706 -9.8642 -9.8642 -9.7186 -9.7186 -9.7110 -9.7110 -9.2862 -9.2862 -9.2584 -9.2584 -9.2257 -9.2257 -9.1990 -9.1990 2.1545 2.1545 2.2032 2.2032 2.3818 2.3818 2.4318 2.4318 7.1386 7.1386 7.2349 7.2349 7.3312 7.3312 7.4173 7.4173 7.9482 7.9482 8.0423 8.0423 8.4220 8.4220 8.6303 8.6303 9.4250 9.4250 9.4335 9.4335 9.8686 9.8686 9.8769 9.8769 10.2829 10.2829 10.3046 10.3046 10.3606 10.3606 10.4226 10.4226 10.5429 10.5429 10.6211 10.6211 10.8224 10.8224 10.8642 10.8642 10.9107 10.9107 10.9470 10.9470 11.0148 11.0148 11.0817 11.0817 11.1798 11.1798 11.2334 11.2334 11.2714 11.2714 11.3593 11.3593 11.3768 11.3768 11.4670 11.4670 11.5156 11.5156 11.6641 11.6641 12.0514 12.0514 12.1092 12.1092 12.5674 12.5674 12.7487 12.7487 13.1063 13.1063 13.2897 13.2897 13.6515 13.6515 13.6876 13.6876 14.2005 14.2005 14.2364 14.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 6250 PWs) bands (ev): -29.3949 -29.3949 -29.3942 -29.3942 -29.3920 -29.3920 -29.3913 -29.3913 -11.0508 -11.0508 -11.0494 -11.0494 -10.9181 -10.9181 -10.9166 -10.9166 -9.9529 -9.9529 -9.9460 -9.9460 -9.7513 -9.7513 -9.7423 -9.7423 -9.2912 -9.2912 -9.2514 -9.2514 -9.2397 -9.2397 -9.2013 -9.2013 2.4665 2.4665 2.5396 2.5396 2.6277 2.6277 2.7006 2.7006 7.2683 7.2683 7.4737 7.4737 7.5941 7.5941 7.8315 7.8315 8.2163 8.2163 8.2912 8.2912 8.3201 8.3201 8.6466 8.6466 9.2675 9.2675 9.2775 9.2775 9.6381 9.6381 9.9664 9.9664 10.0133 10.0133 10.4013 10.4013 10.4895 10.4895 10.6090 10.6090 10.6272 10.6272 10.7520 10.7520 10.7857 10.7857 10.8842 10.8842 10.9274 10.9274 10.9541 10.9541 10.9833 10.9833 11.0152 11.0152 11.2236 11.2236 11.2586 11.2586 11.3004 11.3004 11.3900 11.3900 11.4333 11.4333 11.4607 11.4607 11.6066 11.6066 11.6570 11.6570 11.8129 11.8129 12.0607 12.0607 12.6772 12.6772 12.6864 12.6864 12.7730 12.7730 12.9447 12.9447 12.9815 12.9815 13.1834 13.1834 13.3532 13.3532 13.6123 13.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6384 0.6384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0841 ( 6262 PWs) bands (ev): -29.3948 -29.3948 -29.3944 -29.3944 -29.3918 -29.3918 -29.3914 -29.3914 -11.0508 -11.0508 -11.0495 -11.0495 -10.9181 -10.9181 -10.9167 -10.9167 -9.9529 -9.9529 -9.9460 -9.9460 -9.7513 -9.7513 -9.7423 -9.7423 -9.2907 -9.2907 -9.2545 -9.2545 -9.2364 -9.2364 -9.2019 -9.2019 2.4697 2.4697 2.5321 2.5321 2.6354 2.6354 2.6972 2.6972 7.3077 7.3077 7.4031 7.4031 7.6603 7.6603 7.7738 7.7738 8.2144 8.2144 8.2799 8.2799 8.4167 8.4167 8.5768 8.5768 9.2690 9.2690 9.2740 9.2740 9.6801 9.6801 9.7980 9.7980 10.2138 10.2138 10.3619 10.3619 10.5044 10.5044 10.5986 10.5986 10.6348 10.6348 10.7392 10.7392 10.7861 10.7861 10.8642 10.8642 10.9031 10.9031 10.9478 10.9478 11.0319 11.0319 11.0564 11.0564 11.1694 11.1694 11.2278 11.2278 11.2854 11.2854 11.3739 11.3739 11.4304 11.4304 11.4496 11.4496 11.6479 11.6479 11.6718 11.6718 11.8812 11.8812 11.9878 11.9878 12.6665 12.6665 12.7372 12.7372 12.8363 12.8363 12.9257 12.9257 13.0256 13.0256 13.1610 13.1610 13.3742 13.3742 13.5365 13.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6264 PWs) bands (ev): -29.3927 -29.3927 -29.3927 -29.3927 -29.3898 -29.3898 -29.3897 -29.3897 -11.0705 -11.0705 -11.0692 -11.0692 -10.9112 -10.9112 -10.9096 -10.9096 -9.9976 -9.9976 -9.9898 -9.9898 -9.7570 -9.7570 -9.7467 -9.7467 -9.2979 -9.2979 -9.2527 -9.2527 -9.2465 -9.2465 -9.2037 -9.2037 2.5878 2.5878 2.6610 2.6610 2.7505 2.7505 2.8228 2.8228 7.6893 7.6893 7.6904 7.6904 8.0848 8.0848 8.1918 8.1918 8.1935 8.1935 8.2127 8.2127 8.6540 8.6540 8.6619 8.6619 8.6661 8.6661 8.6705 8.6705 9.0595 9.0595 9.6624 9.6624 9.9103 9.9103 10.4953 10.4953 10.5437 10.5437 10.5901 10.5901 10.6698 10.6698 10.6798 10.6798 10.8114 10.8114 10.9061 10.9061 10.9533 10.9533 10.9931 10.9931 11.0083 11.0083 11.1305 11.1305 11.1977 11.1977 11.2414 11.2414 11.2911 11.2911 11.3811 11.3811 11.4418 11.4418 11.4895 11.4895 11.4997 11.4997 11.5294 11.5294 11.8918 11.8918 11.9086 11.9086 12.1553 12.1553 12.5067 12.5067 12.9695 12.9695 13.0482 13.0482 13.0698 13.0698 13.1679 13.1679 13.2027 13.2027 13.5217 13.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0841 ( 6267 PWs) bands (ev): -29.3927 -29.3927 -29.3927 -29.3927 -29.3898 -29.3898 -29.3897 -29.3897 -11.0705 -11.0705 -11.0692 -11.0692 -10.9112 -10.9112 -10.9096 -10.9096 -9.9976 -9.9976 -9.9898 -9.9898 -9.7570 -9.7570 -9.7467 -9.7467 -9.2979 -9.2979 -9.2527 -9.2527 -9.2465 -9.2465 -9.2037 -9.2037 2.5881 2.5881 2.6607 2.6607 2.7508 2.7508 2.8224 2.8224 7.6975 7.6975 7.6988 7.6988 8.1102 8.1102 8.1737 8.1737 8.1761 8.1761 8.1810 8.1810 8.6372 8.6372 8.6437 8.6437 8.6884 8.6884 8.6938 8.6938 9.1647 9.1647 9.4210 9.4210 10.1599 10.1599 10.4104 10.4104 10.5468 10.5468 10.5866 10.5866 10.6665 10.6665 10.6810 10.6810 10.8156 10.8156 10.9187 10.9187 10.9700 10.9700 11.0217 11.0217 11.0226 11.0226 11.0832 11.0832 11.1382 11.1382 11.1888 11.1888 11.2845 11.2845 11.3444 11.3444 11.4253 11.4253 11.4348 11.4348 11.6470 11.6470 11.6556 11.6556 11.8205 11.8205 11.8378 11.8378 12.2928 12.2928 12.4558 12.4558 12.9755 12.9755 12.9998 12.9998 13.1886 13.1886 13.2344 13.2344 13.2698 13.2698 13.4089 13.4089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5024 0.5024 0.2210 0.2210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8207 ev ! total energy = -791.70791929 Ry Harris-Foulkes estimate = -791.70791929 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.50097930 Ry hartree contribution = 160.86035593 Ry xc contribution = -258.19624088 Ry ewald contribution = -551.87057072 Ry smearing contrib. (-TS) = -0.00048433 Ry convergence has been achieved in 15 iterations Writing output data file YNiP.save init_run : 4.88s CPU 5.04s WALL ( 1 calls) electrons : 162.46s CPU 164.56s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 4.63s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 140.14s CPU 141.96s WALL ( 15 calls) sum_band : 19.90s CPU 20.14s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.05s CPU 0.06s WALL ( 16 calls) newd : 2.38s CPU 2.39s WALL ( 16 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 744 calls) cegterg : 136.44s CPU 138.06s WALL ( 360 calls) Called by sum_band: sum_band:bec : 5.23s CPU 5.22s WALL ( 360 calls) addusdens : 0.82s CPU 0.83s WALL ( 15 calls) Called by *egterg: h_psi : 74.64s CPU 76.22s WALL ( 1434 calls) s_psi : 12.61s CPU 12.55s WALL ( 1434 calls) g_psi : 0.05s CPU 0.07s WALL ( 1050 calls) cdiaghg : 40.16s CPU 40.33s WALL ( 1410 calls) cegterg:over : 5.48s CPU 5.47s WALL ( 1050 calls) cegterg:upda : 3.11s CPU 3.18s WALL ( 1050 calls) cegterg:last : 1.31s CPU 1.30s WALL ( 362 calls) cdiaghg:chol : 1.92s CPU 1.93s WALL ( 1410 calls) cdiaghg:inve : 1.38s CPU 1.40s WALL ( 1410 calls) cdiaghg:para : 2.90s CPU 2.95s WALL ( 2820 calls) Called by h_psi: h_psi:vloc : 54.33s CPU 55.80s WALL ( 1434 calls) h_psi:vnl : 20.23s CPU 20.33s WALL ( 1434 calls) add_vuspsi : 10.91s CPU 10.91s WALL ( 1434 calls) General routines calbec : 12.75s CPU 12.87s WALL ( 1794 calls) fft : 0.17s CPU 0.17s WALL ( 480 calls) ffts : 0.04s CPU 0.03s WALL ( 124 calls) fftw : 61.49s CPU 63.13s WALL ( 575916 calls) interpolate : 0.08s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 46.76s CPU 48.05s WALL ( 576520 calls) PWSCF : 2m54.96s CPU 2m59.13s WALL This run was terminated on: 8: 5: 0 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=