Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 2:14 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 1335 688 102 Max 14 9 3 1358 723 131 Sum 955 637 187 96757 50725 8209 bravais-lattice index = 14 lattice parameter (alat) = 7.3491 a.u. unit-cell volume = 1380.6515 (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)= 7.349144 celldm(2)= 1.000000 celldm(3)= 4.016457 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 4.016457 ) 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 0.248976 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 ) ( 2.0082283 ) 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 0.0829919), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0829919), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0829919), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0829919), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0829919), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0829919), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0829919), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0829919), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0829919), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0829919), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0829919), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0829919), 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: 96757 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 50725 G-vectors FFT dimensions: ( 32, 32, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 166, 124) NL pseudopotentials 0.52 Mb ( 83, 408) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1341) G-vector shells 0.01 Mb ( 677) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 166, 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= -0.000004 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 9.3 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 = 3.2 total cpu time spent up to now is 21.6 secs total energy = -791.05701588 Ry Harris-Foulkes estimate = -793.91441106 Ry estimated scf accuracy < 3.37139827 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 5.9 total cpu time spent up to now is 43.7 secs total energy = -779.89390072 Ry Harris-Foulkes estimate = -809.37443553 Ry estimated scf accuracy < 204.74457133 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.2 total cpu time spent up to now is 63.1 secs total energy = -793.52755042 Ry Harris-Foulkes estimate = -793.62930518 Ry estimated scf accuracy < 0.67574274 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 73.3 secs total energy = -793.51981119 Ry Harris-Foulkes estimate = -793.56947209 Ry estimated scf accuracy < 0.49140817 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.4 secs total energy = -793.47895367 Ry Harris-Foulkes estimate = -793.53875680 Ry estimated scf accuracy < 0.29462241 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 1.6 total cpu time spent up to now is 91.9 secs total energy = -793.49002307 Ry Harris-Foulkes estimate = -793.49612254 Ry estimated scf accuracy < 0.04727393 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-05, avg # of iterations = 6.6 total cpu time spent up to now is 111.0 secs total energy = -793.49756648 Ry Harris-Foulkes estimate = -793.49863765 Ry estimated scf accuracy < 0.00246193 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 7.4 total cpu time spent up to now is 132.3 secs total energy = -793.49815657 Ry Harris-Foulkes estimate = -793.49821071 Ry estimated scf accuracy < 0.00041593 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 1.6 total cpu time spent up to now is 141.5 secs total energy = -793.49814675 Ry Harris-Foulkes estimate = -793.49818454 Ry estimated scf accuracy < 0.00014646 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.5 total cpu time spent up to now is 152.7 secs total energy = -793.49816761 Ry Harris-Foulkes estimate = -793.49816935 Ry estimated scf accuracy < 0.00000757 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 3.7 total cpu time spent up to now is 168.7 secs total energy = -793.49816982 Ry Harris-Foulkes estimate = -793.49817030 Ry estimated scf accuracy < 0.00000191 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 179.7 secs total energy = -793.49816998 Ry Harris-Foulkes estimate = -793.49817000 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 4.2 total cpu time spent up to now is 197.7 secs total energy = -793.49817002 Ry Harris-Foulkes estimate = -793.49817002 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 208.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6367 PWs) bands (ev): -30.4975 -30.4975 -30.4974 -30.4974 -29.6633 -29.6633 -29.6632 -29.6632 -11.4372 -11.4372 -11.4350 -11.4350 -10.7207 -10.7207 -10.7181 -10.7181 -10.0369 -10.0369 -10.0359 -10.0359 -9.9371 -9.9371 -9.9370 -9.9370 -9.3697 -9.3697 -9.3601 -9.3601 -9.2075 -9.2075 -9.2074 -9.2074 0.2876 0.2876 0.5550 0.5550 0.9779 0.9779 1.3249 1.3249 6.8166 6.8166 7.6883 7.6883 7.8944 7.8944 7.9400 7.9400 7.9427 7.9427 7.9861 7.9861 8.1608 8.1608 8.2908 8.2908 8.3400 8.3400 8.3486 8.3486 8.3937 8.3937 9.2756 9.2756 9.9652 9.9652 10.0347 10.0347 10.0967 10.0967 10.1533 10.1533 10.2620 10.2620 10.3631 10.3631 10.3779 10.3779 10.4736 10.4736 10.5122 10.5122 10.6117 10.6117 10.7778 10.7778 10.8705 10.8705 12.1958 12.1958 12.2521 12.2521 12.4525 12.4525 12.4749 12.4749 12.8677 12.8677 12.9158 12.9158 12.9675 12.9675 13.1903 13.1903 13.6918 13.6918 13.7071 13.7071 13.9309 13.9309 13.9532 13.9532 14.1031 14.1031 14.1178 14.1178 14.1994 14.1994 14.4526 14.4526 14.7887 14.7887 14.9529 14.9529 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 0.6920 0.6920 0.0346 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0830 ( 6379 PWs) bands (ev): -30.4975 -30.4975 -30.4974 -30.4974 -29.6633 -29.6633 -29.6632 -29.6632 -11.4366 -11.4366 -11.4355 -11.4355 -10.7200 -10.7200 -10.7187 -10.7187 -10.0367 -10.0367 -10.0362 -10.0362 -9.9371 -9.9371 -9.9371 -9.9371 -9.3673 -9.3673 -9.3625 -9.3625 -9.2075 -9.2075 -9.2074 -9.2074 0.3361 0.3361 0.4608 0.4608 1.0914 1.0914 1.2559 1.2559 6.9556 6.9556 7.3270 7.3270 7.9055 7.9055 7.9294 7.9294 7.9506 7.9506 7.9734 7.9734 8.3043 8.3043 8.3288 8.3288 8.3594 8.3594 8.3830 8.3830 8.5727 8.5727 9.0614 9.0614 9.9881 9.9881 10.0476 10.0476 10.0572 10.0572 10.1131 10.1131 10.3067 10.3067 10.3595 10.3595 10.4101 10.4101 10.4816 10.4816 10.5368 10.5368 10.5997 10.5997 10.7834 10.7834 10.8322 10.8322 12.2421 12.2421 12.2935 12.2935 12.3609 12.3609 12.3980 12.3980 12.9264 12.9264 13.0798 13.0798 13.0812 13.0812 13.1213 13.1213 13.4096 13.4096 13.4376 13.4376 14.1370 14.1370 14.1385 14.1385 14.1439 14.1439 14.1463 14.1463 14.3992 14.3992 14.5315 14.5315 14.6589 14.6589 14.6943 14.6943 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 0.0695 0.0695 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6381 PWs) bands (ev): -30.4956 -30.4956 -30.4956 -30.4956 -29.6611 -29.6611 -29.6610 -29.6610 -11.4438 -11.4438 -11.4418 -11.4418 -10.7282 -10.7282 -10.7257 -10.7257 -10.0399 -10.0399 -10.0389 -10.0389 -9.9536 -9.9536 -9.9535 -9.9535 -9.3732 -9.3732 -9.3641 -9.3641 -9.2296 -9.2296 -9.2295 -9.2295 0.4292 0.4292 0.6743 0.6743 1.0484 1.0484 1.3540 1.3540 6.9735 6.9735 7.6449 7.6449 7.7615 7.7615 7.8385 7.8385 7.9898 7.9898 8.0399 8.0399 8.1290 8.1290 8.1790 8.1790 8.3737 8.3737 8.4081 8.4081 8.4301 8.4301 9.3776 9.3776 9.8123 9.8123 9.9845 9.9845 10.0502 10.0502 10.1326 10.1326 10.2702 10.2702 10.3414 10.3414 10.3742 10.3742 10.4539 10.4539 10.6363 10.6363 10.7176 10.7176 10.7641 10.7641 10.9149 10.9149 11.7287 11.7287 11.9618 11.9618 12.1723 12.1723 12.2373 12.2373 12.3084 12.3084 12.5392 12.5392 12.5844 12.5844 12.7749 12.7749 12.9041 12.9041 13.2282 13.2282 13.9022 13.9022 14.0419 14.0419 14.1915 14.1915 14.3620 14.3620 14.6451 14.6451 14.6847 14.6847 14.8568 14.8568 14.9020 14.9020 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 0.9267 0.9267 0.0964 0.0964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0830 ( 6376 PWs) bands (ev): -30.4956 -30.4956 -30.4956 -30.4956 -29.6611 -29.6611 -29.6610 -29.6610 -11.4433 -11.4433 -11.4423 -11.4423 -10.7276 -10.7276 -10.7263 -10.7263 -10.0397 -10.0397 -10.0391 -10.0391 -9.9536 -9.9536 -9.9535 -9.9535 -9.3709 -9.3709 -9.3664 -9.3664 -9.2296 -9.2296 -9.2295 -9.2295 0.4736 0.4736 0.5879 0.5879 1.1496 1.1496 1.2940 1.2940 7.0887 7.0887 7.3862 7.3862 7.8128 7.8128 7.8319 7.8319 8.0011 8.0011 8.0261 8.0261 8.1335 8.1335 8.1484 8.1484 8.3909 8.3909 8.4173 8.4173 8.6963 8.6963 9.1329 9.1329 9.9114 9.9114 9.9773 9.9773 10.0620 10.0620 10.1013 10.1013 10.2957 10.2957 10.3302 10.3302 10.3930 10.3930 10.4350 10.4350 10.6589 10.6589 10.7055 10.7055 10.7899 10.7899 10.8713 10.8713 11.7653 11.7653 11.8706 11.8706 12.2040 12.2040 12.2650 12.2650 12.3185 12.3185 12.4552 12.4552 12.6432 12.6432 12.7347 12.7347 12.9948 12.9948 13.1746 13.1746 13.8186 13.8186 14.0496 14.0496 14.2662 14.2662 14.4602 14.4602 14.4842 14.4842 14.8510 14.8510 14.9741 14.9741 14.9905 14.9905 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 0.5518 0.5518 0.0137 0.0137 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6379 PWs) bands (ev): -30.4911 -30.4911 -30.4910 -30.4910 -29.6555 -29.6555 -29.6555 -29.6555 -11.4614 -11.4614 -11.4599 -11.4599 -10.7489 -10.7489 -10.7465 -10.7465 -10.0532 -10.0532 -10.0524 -10.0524 -9.9880 -9.9880 -9.9874 -9.9874 -9.3881 -9.3881 -9.3807 -9.3807 -9.2764 -9.2764 -9.2756 -9.2756 0.8131 0.8131 0.9943 0.9943 1.2376 1.2376 1.4378 1.4378 7.2056 7.2056 7.4101 7.4101 7.5096 7.5096 7.5199 7.5199 7.6699 7.6699 8.1759 8.1759 8.1916 8.1916 8.2486 8.2486 8.5330 8.5330 8.5907 8.5907 8.6092 8.6092 9.3717 9.3717 9.6269 9.6269 10.0438 10.0438 10.0956 10.0956 10.1414 10.1414 10.2691 10.2691 10.2907 10.2907 10.3677 10.3677 10.3852 10.3852 10.6216 10.6216 10.6896 10.6896 10.9267 10.9267 11.0170 11.0170 11.1070 11.1070 11.1654 11.1654 11.3496 11.3496 11.4209 11.4209 11.7865 11.7865 11.8906 11.8906 11.9230 11.9230 12.0377 12.0377 12.7272 12.7272 12.8887 12.8887 13.4110 13.4110 13.5720 13.5720 14.3747 14.3747 14.7387 14.7387 14.7494 14.7494 14.7990 14.7990 14.8737 14.8737 15.1959 15.1959 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 0.2566 0.0830 ( 6376 PWs) bands (ev): -30.4910 -30.4910 -30.4910 -30.4910 -29.6555 -29.6555 -29.6555 -29.6555 -11.4610 -11.4610 -11.4603 -11.4603 -10.7483 -10.7483 -10.7471 -10.7471 -10.0530 -10.0530 -10.0526 -10.0526 -9.9879 -9.9879 -9.9876 -9.9876 -9.3863 -9.3863 -9.3825 -9.3825 -9.2762 -9.2762 -9.2758 -9.2758 0.8460 0.8460 0.9303 0.9303 1.3064 1.3064 1.4001 1.4001 7.2382 7.2382 7.3261 7.3261 7.5214 7.5214 7.5553 7.5553 7.7588 7.7588 7.9931 7.9931 8.1973 8.1973 8.2296 8.2296 8.5529 8.5529 8.5860 8.5860 8.8248 8.8248 9.1556 9.1556 9.7959 9.7959 9.9760 9.9760 10.1086 10.1086 10.1300 10.1300 10.2753 10.2753 10.2901 10.2901 10.3714 10.3714 10.3788 10.3788 10.6324 10.6324 10.6837 10.6837 10.9362 10.9362 11.0047 11.0047 11.0887 11.0887 11.1236 11.1236 11.3761 11.3761 11.4090 11.4090 11.8023 11.8023 11.8447 11.8447 11.9716 11.9716 12.0194 12.0194 12.8707 12.8707 12.9607 12.9607 13.3057 13.3057 13.3640 13.3640 14.6185 14.6185 14.7606 14.7606 14.7746 14.7746 14.8039 14.8039 15.0940 15.0940 15.2166 15.2166 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 ( 6349 PWs) bands (ev): -30.4858 -30.4858 -30.4858 -30.4858 -29.6492 -29.6492 -29.6492 -29.6492 -11.4829 -11.4829 -11.4817 -11.4817 -10.7749 -10.7749 -10.7726 -10.7726 -10.0842 -10.0842 -10.0842 -10.0842 -10.0084 -10.0084 -10.0069 -10.0069 -9.4217 -9.4217 -9.4167 -9.4167 -9.3075 -9.3075 -9.3051 -9.3051 1.2871 1.2871 1.3730 1.3730 1.5043 1.5043 1.5861 1.5861 6.7235 6.7235 6.8817 6.8817 6.9493 6.9493 7.4029 7.4029 7.8521 7.8521 8.4501 8.4501 8.4762 8.4762 8.5290 8.5290 8.6006 8.6006 8.7717 8.7717 8.8448 8.8448 9.0026 9.0026 9.7953 9.7953 10.0233 10.0233 10.1249 10.1249 10.1362 10.1362 10.1995 10.1995 10.2866 10.2866 10.3116 10.3116 10.3148 10.3148 10.4332 10.4332 10.5070 10.5070 10.5608 10.5608 10.6336 10.6336 10.7523 10.7523 11.0523 11.0523 11.1662 11.1662 11.2521 11.2521 11.3042 11.3042 11.3468 11.3468 11.3734 11.3734 11.6659 11.6659 12.1769 12.1769 12.7286 12.7286 12.8582 12.8582 12.9883 12.9883 14.7043 14.7043 14.8715 14.8715 15.1103 15.1103 15.2191 15.2191 15.4894 15.4894 15.6635 15.6635 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 0.9004 0.9004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0830 ( 6353 PWs) bands (ev): -30.4858 -30.4858 -30.4858 -30.4858 -29.6492 -29.6492 -29.6492 -29.6492 -11.4826 -11.4826 -11.4820 -11.4820 -10.7744 -10.7744 -10.7732 -10.7732 -10.0842 -10.0842 -10.0842 -10.0842 -10.0080 -10.0080 -10.0072 -10.0072 -9.4204 -9.4204 -9.4179 -9.4179 -9.3069 -9.3069 -9.3057 -9.3057 1.3036 1.3036 1.3443 1.3443 1.5320 1.5320 1.5707 1.5707 6.7430 6.7430 6.8026 6.8026 7.0795 7.0795 7.2745 7.2745 8.0036 8.0036 8.2654 8.2654 8.4672 8.4672 8.5055 8.5055 8.7725 8.7725 8.7964 8.7964 8.8296 8.8296 8.9388 8.9388 9.8561 9.8561 9.9756 9.9756 10.1279 10.1279 10.1415 10.1415 10.1943 10.1943 10.2468 10.2468 10.3172 10.3172 10.3407 10.3407 10.4457 10.4457 10.5078 10.5078 10.5529 10.5529 10.5761 10.5761 10.8606 10.8606 11.0366 11.0366 11.0863 11.0863 11.1778 11.1778 11.3108 11.3108 11.3513 11.3513 11.4826 11.4826 11.6132 11.6132 12.3473 12.3473 12.6636 12.6636 12.8185 12.8185 12.9234 12.9234 14.8469 14.8469 14.9445 14.9445 15.1961 15.1961 15.3237 15.3237 15.3928 15.3928 15.5126 15.5127 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 0.5132-0.0000 ( 6320 PWs) bands (ev): -30.4824 -30.4824 -30.4823 -30.4823 -29.6450 -29.6450 -29.6450 -29.6450 -11.4976 -11.4976 -11.4966 -11.4966 -10.7934 -10.7934 -10.7911 -10.7911 -10.1112 -10.1112 -10.1109 -10.1109 -10.0136 -10.0136 -10.0118 -10.0118 -9.4519 -9.4519 -9.4480 -9.4480 -9.3165 -9.3165 -9.3134 -9.3134 1.5339 1.5339 1.5384 1.5384 1.8228 1.8228 1.8277 1.8277 6.1605 6.1605 6.3656 6.3656 6.8086 6.8086 7.2676 7.2676 8.0744 8.0744 8.5676 8.5676 8.5929 8.5929 8.6804 8.6804 8.7611 8.7611 8.8211 8.8211 8.9852 8.9852 9.0469 9.0469 9.6164 9.6164 9.9071 9.9071 9.9734 9.9734 10.1221 10.1221 10.1438 10.1438 10.1907 10.1907 10.2190 10.2190 10.2338 10.2338 10.3050 10.3050 10.3466 10.3466 10.4610 10.4610 10.5717 10.5717 10.5948 10.5948 10.9231 10.9231 10.9334 10.9334 11.1290 11.1290 11.3207 11.3207 11.4294 11.4294 11.4526 11.4526 11.5192 11.5192 11.8135 11.8135 12.3718 12.3718 12.5102 12.5102 12.7458 12.7458 14.8401 14.8401 14.8480 14.8480 15.3786 15.3786 15.6017 15.6017 16.1085 16.1085 16.1827 16.1828 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 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 k = 0.0000 0.5132 0.0830 ( 6332 PWs) bands (ev): -30.4824 -30.4824 -30.4823 -30.4823 -29.6450 -29.6450 -29.6450 -29.6450 -11.4974 -11.4974 -11.4969 -11.4969 -10.7928 -10.7928 -10.7917 -10.7917 -10.1111 -10.1111 -10.1110 -10.1110 -10.0131 -10.0131 -10.0122 -10.0122 -9.4509 -9.4509 -9.4490 -9.4490 -9.3157 -9.3157 -9.3142 -9.3142 1.5350 1.5350 1.5373 1.5373 1.8240 1.8240 1.8264 1.8264 6.1979 6.1979 6.2942 6.2942 6.9289 6.9289 7.1471 7.1471 8.1878 8.1878 8.3961 8.3961 8.6966 8.6966 8.7112 8.7112 8.7369 8.7369 8.7913 8.7913 9.0043 9.0043 9.0343 9.0343 9.6713 9.6713 9.7970 9.7970 10.0622 10.0622 10.1242 10.1242 10.1368 10.1368 10.1645 10.1645 10.2252 10.2252 10.2474 10.2474 10.2961 10.2961 10.3254 10.3254 10.4897 10.4897 10.5450 10.5450 10.6435 10.6435 10.7653 10.7653 11.1048 11.1048 11.1918 11.1918 11.2560 11.2560 11.3382 11.3382 11.4596 11.4596 11.4992 11.4992 11.9470 11.9470 12.1869 12.1869 12.6316 12.6316 12.7203 12.7203 14.9216 14.9216 15.0810 15.0810 15.3578 15.3578 15.5063 15.5063 15.6636 15.6636 15.8365 15.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8120 0.8120 0.0000 0.0000 0.0000 0.0000 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 ( 6375 PWs) bands (ev): -30.4924 -30.4924 -30.4924 -30.4924 -29.6572 -29.6572 -29.6572 -29.6572 -11.4560 -11.4560 -11.4542 -11.4542 -10.7424 -10.7424 -10.7399 -10.7399 -10.0473 -10.0473 -10.0463 -10.0463 -9.9800 -9.9800 -9.9792 -9.9792 -9.3816 -9.3816 -9.3735 -9.3735 -9.2649 -9.2649 -9.2644 -9.2644 0.6928 0.6928 0.8950 0.8950 1.1778 1.1778 1.4103 1.4103 7.2544 7.2544 7.3577 7.3577 7.6893 7.6893 7.7109 7.7109 7.7429 7.7429 7.9677 7.9677 8.2013 8.2013 8.2567 8.2567 8.4417 8.4417 8.4977 8.4977 8.5810 8.5810 9.4780 9.4780 9.5634 9.5634 10.0258 10.0258 10.0748 10.0748 10.1163 10.1163 10.2483 10.2483 10.3067 10.3067 10.3972 10.3972 10.4231 10.4231 10.6422 10.6422 10.7274 10.7274 10.9477 10.9477 10.9712 10.9712 11.2491 11.2491 11.3029 11.3029 11.5037 11.5037 11.6152 11.6152 11.9255 11.9255 11.9610 11.9610 12.1310 12.1310 12.1715 12.1715 13.0054 13.0054 13.0105 13.0105 13.7165 13.7165 13.9155 13.9155 14.0808 14.0808 14.1863 14.1863 14.7993 14.7993 14.8755 14.8755 14.9077 14.9077 15.2211 15.2211 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 0.9962 0.9962 0.9305 0.9305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0830 ( 6366 PWs) bands (ev): -30.4924 -30.4924 -30.4924 -30.4924 -29.6572 -29.6572 -29.6572 -29.6572 -11.4556 -11.4556 -11.4547 -11.4547 -10.7418 -10.7418 -10.7405 -10.7405 -10.0471 -10.0471 -10.0466 -10.0466 -9.9800 -9.9800 -9.9792 -9.9792 -9.3796 -9.3796 -9.3755 -9.3755 -9.2647 -9.2647 -9.2645 -9.2645 0.7295 0.7295 0.8235 0.8235 1.2568 1.2568 1.3660 1.3660 7.2954 7.2954 7.3476 7.3476 7.6583 7.6583 7.7036 7.7036 7.7838 7.7838 7.8880 7.8880 8.1884 8.1884 8.2038 8.2038 8.4616 8.4616 8.4942 8.4942 8.8098 8.8098 9.1780 9.1780 9.7974 9.7974 9.9715 9.9715 10.0800 10.0800 10.1071 10.1071 10.2640 10.2640 10.2926 10.2926 10.3956 10.3956 10.4108 10.4108 10.6847 10.6847 10.7329 10.7329 10.9303 10.9303 10.9534 10.9534 11.2389 11.2389 11.2560 11.2560 11.5349 11.5349 11.5883 11.5883 11.9373 11.9373 11.9543 11.9543 12.1427 12.1427 12.1622 12.1622 13.1184 13.1184 13.1281 13.1281 13.5688 13.5688 13.6056 13.6056 14.2995 14.2995 14.3384 14.3384 14.7511 14.7511 14.8147 14.8147 15.0529 15.0529 15.1677 15.1677 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 0.9911 0.9911 0.9638 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6363 PWs) bands (ev): -30.4875 -30.4875 -30.4875 -30.4875 -29.6513 -29.6513 -29.6512 -29.6512 -11.4756 -11.4756 -11.4740 -11.4740 -10.7657 -10.7657 -10.7633 -10.7633 -10.0681 -10.0681 -10.0677 -10.0677 -10.0087 -10.0087 -10.0072 -10.0072 -9.4033 -9.4033 -9.3974 -9.3974 -9.3063 -9.3063 -9.3046 -9.3046 1.1364 1.1364 1.2600 1.2600 1.3958 1.3958 1.5175 1.5175 7.0422 7.0422 7.1167 7.1167 7.2444 7.2444 7.4537 7.4537 7.7026 7.7026 8.1503 8.1503 8.3917 8.3917 8.4978 8.4978 8.5656 8.5656 8.6169 8.6169 8.7200 8.7200 9.1177 9.1177 9.7830 9.7830 10.0042 10.0042 10.0714 10.0714 10.1203 10.1203 10.2174 10.2174 10.2822 10.2822 10.3634 10.3634 10.4099 10.4099 10.5047 10.5047 10.5882 10.5882 10.6984 10.6984 10.7264 10.7264 10.7884 10.7884 11.0582 11.0582 11.1185 11.1185 11.2255 11.2255 11.4055 11.4055 11.4800 11.4800 11.5922 11.5922 11.6627 11.6627 12.4039 12.4039 13.0125 13.0125 13.2414 13.2414 13.3942 13.3942 14.3476 14.3476 14.4610 14.4610 14.8985 14.8985 15.1155 15.1155 15.2442 15.2442 15.3174 15.3174 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 0.3208 0.0830 ( 6357 PWs) bands (ev): -30.4875 -30.4875 -30.4875 -30.4875 -29.6512 -29.6512 -29.6512 -29.6512 -11.4753 -11.4753 -11.4743 -11.4743 -10.7651 -10.7651 -10.7639 -10.7639 -10.0681 -10.0681 -10.0677 -10.0677 -10.0086 -10.0086 -10.0073 -10.0073 -9.4018 -9.4018 -9.3988 -9.3988 -9.3059 -9.3059 -9.3050 -9.3050 1.1587 1.1587 1.2157 1.2157 1.4396 1.4396 1.4956 1.4956 7.0631 7.0631 7.1012 7.1012 7.2722 7.2722 7.3631 7.3631 7.8378 7.8378 8.0446 8.0446 8.3927 8.3927 8.4286 8.4286 8.6105 8.6105 8.6381 8.6381 8.8283 8.8283 9.0253 9.0253 9.8533 9.8533 9.9643 9.9643 10.0920 10.0920 10.1169 10.1169 10.2158 10.2158 10.2554 10.2554 10.3592 10.3592 10.4162 10.4162 10.4932 10.4932 10.5580 10.5580 10.6902 10.6902 10.7351 10.7351 10.8573 10.8573 10.9784 10.9784 11.1601 11.1601 11.2075 11.2075 11.3883 11.3883 11.4573 11.4573 11.6032 11.6032 11.6733 11.6733 12.5714 12.5714 12.9195 12.9195 13.2060 13.2060 13.4141 13.4141 14.2491 14.2491 14.3753 14.3753 14.9548 14.9548 15.1491 15.1491 15.3837 15.3837 15.5621 15.5621 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 ( 6335 PWs) bands (ev): -30.4832 -30.4832 -30.4831 -30.4831 -29.6460 -29.6460 -29.6460 -29.6460 -11.4938 -11.4938 -11.4921 -11.4921 -10.7878 -10.7878 -10.7855 -10.7855 -10.0985 -10.0985 -10.0970 -10.0970 -10.0206 -10.0206 -10.0188 -10.0188 -9.4349 -9.4349 -9.4309 -9.4309 -9.3266 -9.3266 -9.3236 -9.3236 1.5119 1.5119 1.5416 1.5416 1.6906 1.6906 1.7204 1.7204 6.4818 6.4818 6.6642 6.6642 6.8976 6.8976 7.2353 7.2353 8.0757 8.0757 8.4175 8.4175 8.4332 8.4332 8.6349 8.6349 8.6756 8.6756 8.7973 8.7973 8.8013 8.8013 8.8473 8.8473 9.7414 9.7414 9.9497 9.9497 9.9723 9.9723 10.0887 10.0887 10.1476 10.1476 10.1820 10.1820 10.2296 10.2296 10.2554 10.2554 10.2946 10.2946 10.3321 10.3321 10.4554 10.4554 10.6005 10.6005 10.8101 10.8101 10.9455 10.9455 11.0017 11.0017 11.0134 11.0134 11.2266 11.2266 11.3181 11.3181 11.4810 11.4810 11.5860 11.5860 11.9938 11.9938 12.5661 12.5661 12.7727 12.7727 13.1643 13.1643 14.6096 14.6096 14.9606 14.9606 15.1215 15.1215 15.1697 15.1697 15.4931 15.4931 15.8304 15.8304 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 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 k = 0.1111 0.4491 0.0830 ( 6336 PWs) bands (ev): -30.4832 -30.4832 -30.4831 -30.4831 -29.6460 -29.6460 -29.6460 -29.6460 -11.4937 -11.4937 -11.4923 -11.4923 -10.7872 -10.7872 -10.7861 -10.7861 -10.0984 -10.0984 -10.0970 -10.0970 -10.0203 -10.0203 -10.0192 -10.0192 -9.4339 -9.4339 -9.4319 -9.4319 -9.3258 -9.3258 -9.3243 -9.3243 1.5184 1.5184 1.5333 1.5333 1.6990 1.6990 1.7138 1.7138 6.5120 6.5120 6.5939 6.5939 7.0009 7.0009 7.1592 7.1592 8.1413 8.1413 8.2822 8.2822 8.5286 8.5286 8.5965 8.5965 8.7274 8.7274 8.7869 8.7869 8.8052 8.8052 8.8256 8.8256 9.7744 9.7744 9.8730 9.8730 10.0283 10.0283 10.0977 10.0977 10.1520 10.1520 10.1713 10.1713 10.2297 10.2297 10.2452 10.2452 10.3017 10.3017 10.3184 10.3184 10.4887 10.4887 10.5577 10.5577 10.8249 10.8249 10.9158 10.9158 11.0298 11.0298 11.1002 11.1002 11.1847 11.1847 11.2199 11.2199 11.5050 11.5050 11.5564 11.5564 12.1461 12.1461 12.4156 12.4156 12.8959 12.8959 13.0873 13.0873 14.6279 14.6279 14.7749 14.7749 15.2457 15.2457 15.3720 15.3720 15.6197 15.6197 15.8669 15.8669 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 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6326 PWs) bands (ev): -30.4814 -30.4814 -30.4814 -30.4814 -29.6439 -29.6439 -29.6439 -29.6439 -11.5012 -11.5012 -11.4995 -11.4995 -10.7969 -10.7969 -10.7947 -10.7947 -10.1121 -10.1121 -10.1102 -10.1102 -10.0232 -10.0232 -10.0214 -10.0214 -9.4499 -9.4499 -9.4465 -9.4465 -9.3311 -9.3311 -9.3278 -9.3278 1.6034 1.6034 1.6150 1.6150 1.8753 1.8753 1.8889 1.8889 6.2085 6.2085 6.4001 6.4001 6.8554 6.8554 7.1532 7.1532 8.1723 8.1723 8.4578 8.4578 8.5529 8.5529 8.6922 8.6922 8.7343 8.7343 8.7573 8.7573 8.7802 8.7802 8.8218 8.8218 9.6348 9.6348 9.8209 9.8209 9.8972 9.8972 10.0791 10.0791 10.1229 10.1229 10.1657 10.1657 10.2188 10.2188 10.2373 10.2373 10.2777 10.2777 10.3103 10.3103 10.4806 10.4806 10.5510 10.5510 10.5835 10.5835 10.8203 10.8203 10.8317 10.8317 11.0853 11.0853 11.3058 11.3058 11.4218 11.4218 11.5258 11.5258 11.6419 11.6419 11.8760 11.8760 12.3594 12.3594 12.4696 12.4696 13.1196 13.1196 14.5326 14.5326 15.1749 15.1749 15.2082 15.2082 15.6685 15.6685 15.9246 15.9247 16.0783 16.0789 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 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 k = 0.1111 0.5774 0.0830 ( 6340 PWs) bands (ev): -30.4814 -30.4814 -30.4814 -30.4814 -29.6439 -29.6439 -29.6439 -29.6439 -11.5011 -11.5011 -11.4996 -11.4996 -10.7964 -10.7964 -10.7953 -10.7953 -10.1121 -10.1121 -10.1102 -10.1102 -10.0228 -10.0228 -10.0218 -10.0218 -9.4491 -9.4491 -9.4473 -9.4473 -9.3303 -9.3303 -9.3286 -9.3286 1.6061 1.6061 1.6122 1.6122 1.8785 1.8785 1.8858 1.8858 6.2457 6.2457 6.3374 6.3374 6.9411 6.9411 7.0853 7.0853 8.2288 8.2288 8.3553 8.3553 8.6249 8.6249 8.6795 8.6795 8.7369 8.7369 8.7476 8.7476 8.7910 8.7910 8.8108 8.8108 9.6620 9.6620 9.7579 9.7579 9.9531 9.9531 10.0623 10.0623 10.1345 10.1345 10.1573 10.1573 10.2221 10.2221 10.2318 10.2318 10.2834 10.2834 10.3036 10.3036 10.4915 10.4915 10.5286 10.5286 10.6147 10.6147 10.7266 10.7266 10.9326 10.9326 11.0556 11.0556 11.3449 11.3449 11.4326 11.4326 11.4877 11.4877 11.5814 11.5814 11.9783 11.9783 12.1740 12.1740 12.7027 12.7027 12.9825 12.9825 14.7056 14.7056 15.0196 15.0196 15.3700 15.3700 15.6824 15.6824 15.7079 15.7079 15.9357 15.9357 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 1.0000 1.0000 0.9177 0.9177 0.0000 0.0000 0.0000 0.0000 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 ( 6370 PWs) bands (ev): -30.4835 -30.4835 -30.4835 -30.4835 -29.6464 -29.6464 -29.6464 -29.6464 -11.4920 -11.4920 -11.4900 -11.4900 -10.7849 -10.7849 -10.7827 -10.7827 -10.0875 -10.0875 -10.0853 -10.0853 -10.0300 -10.0300 -10.0283 -10.0283 -9.4196 -9.4196 -9.4157 -9.4157 -9.3402 -9.3402 -9.3372 -9.3372 1.5424 1.5424 1.5875 1.5875 1.5973 1.5973 1.6310 1.6310 6.7665 6.7665 6.9561 6.9561 6.9714 6.9714 7.1853 7.1853 8.0524 8.0524 8.1085 8.1085 8.3737 8.3737 8.4058 8.4058 8.6520 8.6520 8.7175 8.7175 8.7494 8.7494 8.8566 8.8566 9.8208 9.8208 9.9031 9.9031 9.9737 9.9737 10.0499 10.0499 10.1024 10.1024 10.1523 10.1523 10.2096 10.2096 10.2396 10.2396 10.3111 10.3111 10.3650 10.3650 10.4678 10.4678 10.6058 10.6058 10.8881 10.8881 10.9516 10.9516 11.0121 11.0121 11.0687 11.0687 11.1359 11.1359 11.2602 11.2602 11.5282 11.5282 11.6614 11.6614 12.0860 12.0860 12.7248 12.7248 12.9912 12.9912 13.7296 13.7296 14.2573 14.2573 14.3164 14.3164 14.8694 14.8694 14.9588 14.9588 15.7892 15.7892 15.9452 15.9452 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 = 0.2222 0.3849 0.0830 ( 6321 PWs) bands (ev): -30.4835 -30.4835 -30.4834 -30.4834 -29.6464 -29.6464 -29.6464 -29.6464 -11.4919 -11.4919 -11.4901 -11.4901 -10.7844 -10.7844 -10.7833 -10.7833 -10.0875 -10.0875 -10.0853 -10.0853 -10.0297 -10.0297 -10.0286 -10.0286 -9.4186 -9.4186 -9.4166 -9.4166 -9.3395 -9.3395 -9.3380 -9.3380 1.5491 1.5491 1.5693 1.5693 1.6132 1.6132 1.6266 1.6266 6.7925 6.7925 6.8638 6.8638 7.0694 7.0694 7.1529 7.1529 8.0621 8.0621 8.0891 8.0891 8.3893 8.3893 8.4041 8.4041 8.6673 8.6673 8.6993 8.6993 8.7753 8.7753 8.8286 8.8286 9.8240 9.8240 9.9008 9.9008 9.9869 9.9869 10.0597 10.0597 10.1026 10.1026 10.1343 10.1343 10.2162 10.2162 10.2340 10.2340 10.3230 10.3230 10.3530 10.3530 10.4945 10.4945 10.5601 10.5601 10.9189 10.9189 10.9872 10.9872 11.0108 11.0108 11.0709 11.0709 11.1275 11.1275 11.1697 11.1697 11.5541 11.5541 11.6184 11.6184 12.2473 12.2473 12.5508 12.5508 13.2072 13.2072 13.7083 13.7083 13.9059 13.9059 14.2545 14.2545 15.1601 15.1601 15.3547 15.3547 15.6812 15.6812 15.8969 15.8970 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 0.0487 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6310 PWs) bands (ev): -30.4808 -30.4808 -30.4808 -30.4808 -29.6432 -29.6432 -29.6432 -29.6432 -11.5029 -11.5029 -11.5003 -11.5003 -10.7976 -10.7976 -10.7955 -10.7955 -10.1022 -10.1022 -10.0981 -10.0981 -10.0418 -10.0418 -10.0404 -10.0404 -9.4314 -9.4314 -9.4289 -9.4289 -9.3607 -9.3607 -9.3566 -9.3566 1.7138 1.7138 1.7241 1.7241 1.8388 1.8388 1.8484 1.8484 6.6077 6.6077 6.7185 6.7185 6.9736 6.9736 6.9929 6.9929 8.0419 8.0419 8.1123 8.1123 8.2912 8.2912 8.3421 8.3421 8.5893 8.5893 8.6336 8.6336 8.6595 8.6595 8.8355 8.8355 9.6967 9.6967 9.8119 9.8119 9.8556 9.8556 10.0076 10.0076 10.0617 10.0617 10.1211 10.1211 10.1756 10.1756 10.2471 10.2471 10.3114 10.3114 10.3687 10.3687 10.4827 10.4827 10.5218 10.5218 10.6674 10.6674 10.7807 10.7807 10.8236 10.8236 10.9421 10.9421 11.2244 11.2244 11.4872 11.4872 11.5216 11.5216 11.8058 11.8058 12.1194 12.1194 12.4782 12.4782 12.6851 12.6851 13.7735 13.7735 13.8731 13.8731 14.7600 14.7600 15.3564 15.3564 15.4942 15.4942 15.9181 15.9181 15.9581 15.9581 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0830 ( 6317 PWs) bands (ev): -30.4808 -30.4808 -30.4808 -30.4808 -29.6432 -29.6432 -29.6432 -29.6432 -11.5028 -11.5028 -11.5004 -11.5004 -10.7971 -10.7971 -10.7960 -10.7960 -10.1022 -10.1022 -10.0981 -10.0981 -10.0414 -10.0414 -10.0407 -10.0407 -9.4308 -9.4308 -9.4295 -9.4295 -9.3597 -9.3597 -9.3576 -9.3576 1.7159 1.7159 1.7217 1.7217 1.8403 1.8403 1.8470 1.8470 6.6330 6.6330 6.6882 6.6882 6.9801 6.9801 6.9895 6.9895 8.0547 8.0547 8.0881 8.0881 8.3077 8.3077 8.3352 8.3352 8.6030 8.6030 8.6274 8.6274 8.6987 8.6987 8.7896 8.7896 9.7020 9.7020 9.7881 9.7881 9.8814 9.8814 9.9978 9.9978 10.0794 10.0794 10.1096 10.1096 10.1859 10.1859 10.2176 10.2176 10.3398 10.3398 10.3719 10.3719 10.4820 10.4820 10.5086 10.5086 10.6714 10.6714 10.7681 10.7681 10.8377 10.8377 10.9382 10.9382 11.2799 11.2799 11.4175 11.4175 11.5522 11.5522 11.6981 11.6981 12.2347 12.2347 12.4167 12.4167 12.8683 12.8683 13.3015 13.3015 14.3409 14.3409 14.7465 14.7465 15.1629 15.1629 15.5563 15.5563 15.8524 15.8524 16.0433 16.0434 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 0.1138 0.1138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6330 PWs) bands (ev): -30.4799 -30.4799 -30.4799 -30.4799 -29.6421 -29.6421 -29.6421 -29.6421 -11.5063 -11.5063 -11.5033 -11.5033 -10.8010 -10.8010 -10.7990 -10.7990 -10.1002 -10.1002 -10.0936 -10.0936 -10.0550 -10.0550 -10.0530 -10.0530 -9.4198 -9.4198 -9.4192 -9.4192 -9.3850 -9.3850 -9.3792 -9.3792 1.8324 1.8324 1.8415 1.8415 1.8491 1.8491 1.8685 1.8685 6.8692 6.8692 6.8757 6.8757 7.0279 7.0279 7.0531 7.0531 7.3533 7.3533 7.7967 7.7967 8.2478 8.2478 8.4486 8.4486 8.4830 8.4830 8.5593 8.5593 8.5595 8.5595 8.8713 8.8713 9.6859 9.6859 9.7901 9.7901 9.8403 9.8403 9.9779 9.9779 10.0853 10.0853 10.1217 10.1217 10.1493 10.1493 10.2541 10.2541 10.3560 10.3560 10.4313 10.4313 10.4513 10.4513 10.4830 10.4830 10.6004 10.6004 10.7089 10.7089 10.7499 10.7499 10.8522 10.8522 11.3679 11.3679 11.4083 11.4083 11.7245 11.7245 11.7667 11.7667 12.3663 12.3663 12.3976 12.3976 13.0397 13.0397 13.0595 13.0595 14.5649 14.5649 14.6107 14.6107 15.2323 15.2323 15.7726 15.7726 15.8334 15.8335 15.8719 15.8719 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 = 0.3333 0.5774 0.0830 ( 6324 PWs) bands (ev): -30.4799 -30.4799 -30.4799 -30.4799 -29.6421 -29.6421 -29.6421 -29.6421 -11.5063 -11.5063 -11.5033 -11.5033 -10.8005 -10.8005 -10.7995 -10.7995 -10.1002 -10.1002 -10.0936 -10.0936 -10.0549 -10.0549 -10.0531 -10.0531 -9.4196 -9.4196 -9.4193 -9.4193 -9.3836 -9.3836 -9.3807 -9.3807 1.8324 1.8324 1.8415 1.8415 1.8491 1.8491 1.8685 1.8685 6.8692 6.8692 6.8757 6.8757 7.0277 7.0277 7.0531 7.0531 7.4273 7.4273 7.6257 7.6257 8.4363 8.4363 8.4696 8.4696 8.4841 8.4841 8.5581 8.5581 8.5595 8.5595 8.7471 8.7471 9.6979 9.6979 9.7797 9.7797 9.8486 9.8486 9.9687 9.9687 10.1087 10.1087 10.1336 10.1336 10.1472 10.1472 10.2130 10.2130 10.3819 10.3819 10.4182 10.4182 10.4528 10.4528 10.4869 10.4869 10.6015 10.6015 10.7086 10.7086 10.7508 10.7508 10.8519 10.8519 11.4341 11.4341 11.4736 11.4736 11.6094 11.6094 11.6427 11.6427 12.5116 12.5116 12.5296 12.5296 12.9148 12.9148 12.9369 12.9369 14.7444 14.7444 14.7846 14.7846 15.3038 15.3038 15.5006 15.5006 15.5077 15.5077 15.5537 15.5537 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 the Fermi energy is 12.2068 ev ! total energy = -793.49817002 Ry Harris-Foulkes estimate = -793.49817002 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -144.63121548 Ry hartree contribution = 159.97602612 Ry xc contribution = -257.01260188 Ry ewald contribution = -551.83003511 Ry smearing contrib. (-TS) = -0.00034368 Ry convergence has been achieved in 14 iterations Writing output data file YNiP.save init_run : 5.97s CPU 6.13s WALL ( 1 calls) electrons : 196.93s CPU 199.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.52s CPU 5.60s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 172.18s CPU 174.12s WALL ( 14 calls) sum_band : 22.43s CPU 22.66s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 2.24s CPU 2.25s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 696 calls) cegterg : 169.00s CPU 170.71s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.87s CPU 4.85s WALL ( 336 calls) addusdens : 0.76s CPU 0.78s WALL ( 14 calls) Called by *egterg: h_psi : 88.32s CPU 90.07s WALL ( 1514 calls) s_psi : 12.04s CPU 11.88s WALL ( 1514 calls) g_psi : 0.09s CPU 0.07s WALL ( 1154 calls) cdiaghg : 58.05s CPU 58.32s WALL ( 1490 calls) cegterg:over : 6.58s CPU 6.54s WALL ( 1154 calls) cegterg:upda : 3.65s CPU 3.53s WALL ( 1154 calls) cegterg:last : 1.66s CPU 1.62s WALL ( 360 calls) cdiaghg:chol : 2.18s CPU 2.23s WALL ( 1490 calls) cdiaghg:inve : 1.62s CPU 1.67s WALL ( 1490 calls) cdiaghg:para : 4.01s CPU 4.04s WALL ( 2980 calls) Called by h_psi: h_psi:vloc : 68.45s CPU 70.11s WALL ( 1514 calls) h_psi:vnl : 19.81s CPU 19.88s WALL ( 1514 calls) add_vuspsi : 10.33s CPU 10.25s WALL ( 1514 calls) General routines calbec : 13.01s CPU 13.10s WALL ( 1850 calls) fft : 0.23s CPU 0.23s WALL ( 449 calls) ffts : 0.04s CPU 0.03s WALL ( 116 calls) fftw : 78.58s CPU 80.51s WALL ( 544696 calls) interpolate : 0.10s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 64.73s CPU 66.29s WALL ( 545261 calls) PWSCF : 3m32.32s CPU 3m38.28s WALL This run was terminated on: 8: 5:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=