Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 34 9 5868 2586 385 Max 59 35 10 5883 2615 396 Sum 2107 1237 349 211571 93581 14053 bravais-lattice index = 14 lattice parameter (alat) = 9.7510 a.u. unit-cell volume = 2149.0755 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.750986 celldm(2)= 1.000000 celldm(3)= 2.676550 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 2.676550 ) 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 0.373615 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( -1.3382752 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3382752 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3382752 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.3382752 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( -1.3382752 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( -1.3382752 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1245384), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1245384), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1245384), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1245384), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1245384), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1245384), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1245384), wk = 0.0370370 k( 15) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.4811252 -0.1245384), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 211571 G-vectors FFT dimensions: ( 60, 60, 150) Smooth grid: 93581 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.06 Mb ( 668, 202) NL pseudopotentials 2.74 Mb ( 334, 538) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.04 Mb ( 5883) G-vector shells 0.02 Mb ( 2664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.24 Mb ( 668, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 3.32 Mb ( 538, 2, 202) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 167.96162, renormalised to 168.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 total cpu time spent up to now is 29.7 secs total energy = -1064.16529936 Ry Harris-Foulkes estimate = -1070.40275832 Ry estimated scf accuracy < 8.02036712 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.0 total cpu time spent up to now is 68.7 secs total energy = -1055.55732748 Ry Harris-Foulkes estimate = -1084.01192378 Ry estimated scf accuracy < 118.72956619 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.7 total cpu time spent up to now is 108.8 secs total energy = -1066.60141540 Ry Harris-Foulkes estimate = -1070.81084268 Ry estimated scf accuracy < 45.25442675 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 6.5 total cpu time spent up to now is 136.1 secs total energy = -1068.11028078 Ry Harris-Foulkes estimate = -1071.90170708 Ry estimated scf accuracy < 56.08264857 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 2.2 total cpu time spent up to now is 155.1 secs total energy = -1069.31273595 Ry Harris-Foulkes estimate = -1069.40565622 Ry estimated scf accuracy < 2.73882297 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.5 total cpu time spent up to now is 174.2 secs total energy = -1069.30983239 Ry Harris-Foulkes estimate = -1069.38142014 Ry estimated scf accuracy < 0.99060802 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 6.4 total cpu time spent up to now is 202.7 secs total energy = -1069.44002994 Ry Harris-Foulkes estimate = -1069.46934343 Ry estimated scf accuracy < 0.20610538 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 3.1 total cpu time spent up to now is 222.7 secs total energy = -1069.45725377 Ry Harris-Foulkes estimate = -1069.46128853 Ry estimated scf accuracy < 0.04829497 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 8.0 total cpu time spent up to now is 252.1 secs total energy = -1069.45950639 Ry Harris-Foulkes estimate = -1069.46365492 Ry estimated scf accuracy < 0.01622611 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-06, avg # of iterations = 4.6 total cpu time spent up to now is 279.2 secs total energy = -1069.46286085 Ry Harris-Foulkes estimate = -1069.46334581 Ry estimated scf accuracy < 0.01554828 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 296.4 secs total energy = -1069.46285308 Ry Harris-Foulkes estimate = -1069.46310801 Ry estimated scf accuracy < 0.00753730 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 313.5 secs total energy = -1069.46294102 Ry Harris-Foulkes estimate = -1069.46299730 Ry estimated scf accuracy < 0.00104848 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 4.2 total cpu time spent up to now is 338.4 secs total energy = -1069.46307493 Ry Harris-Foulkes estimate = -1069.46309181 Ry estimated scf accuracy < 0.00004598 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 4.8 total cpu time spent up to now is 374.3 secs total energy = -1069.46309869 Ry Harris-Foulkes estimate = -1069.46310893 Ry estimated scf accuracy < 0.00005306 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 1.1 total cpu time spent up to now is 391.9 secs total energy = -1069.46309771 Ry Harris-Foulkes estimate = -1069.46310119 Ry estimated scf accuracy < 0.00001036 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 3.7 total cpu time spent up to now is 422.2 secs total energy = -1069.46310158 Ry Harris-Foulkes estimate = -1069.46310240 Ry estimated scf accuracy < 0.00000381 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 440.3 secs total energy = -1069.46310137 Ry Harris-Foulkes estimate = -1069.46310173 Ry estimated scf accuracy < 0.00000259 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.5 total cpu time spent up to now is 460.3 secs total energy = -1069.46310152 Ry Harris-Foulkes estimate = -1069.46310159 Ry estimated scf accuracy < 0.00000035 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.8 total cpu time spent up to now is 485.4 secs total energy = -1069.46310159 Ry Harris-Foulkes estimate = -1069.46310159 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-12, avg # of iterations = 5.0 total cpu time spent up to now is 520.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11757 PWs) bands (ev): -19.5464 -19.5464 -19.5461 -19.5461 -11.6047 -11.6047 -11.5807 -11.5807 -10.8577 -10.8577 -10.7662 -10.7662 -10.6116 -10.6116 -10.5513 -10.5513 -10.5401 -10.5401 -10.5388 -10.5388 -10.5301 -10.5301 -10.4739 -10.4739 -10.4513 -10.4513 -10.4378 -10.4378 -10.4372 -10.4372 -10.4271 -10.4271 -6.1375 -6.1375 -6.1259 -6.1259 -4.1824 -4.1824 -4.1766 -4.1766 -4.1055 -4.1055 -4.0678 -4.0678 1.5239 1.5239 1.5403 1.5403 2.0011 2.0011 2.0428 2.0428 2.0999 2.0999 2.1052 2.1052 2.1145 2.1145 2.1156 2.1156 2.1894 2.1894 2.1965 2.1965 2.2226 2.2226 2.2366 2.2366 2.6859 2.6859 2.6880 2.6880 2.7964 2.7964 2.8120 2.8120 2.8182 2.8182 2.8201 2.8201 2.8545 2.8545 2.8588 2.8588 2.8691 2.8691 2.8705 2.8705 2.8818 2.8818 3.0202 3.0202 3.0229 3.0229 3.0467 3.0467 3.2571 3.2571 3.3009 3.3009 3.4446 3.4446 3.4758 3.4758 3.8864 3.8864 4.0774 4.0774 4.2651 4.2651 4.2714 4.2714 4.3534 4.3534 4.3694 4.3694 4.6035 4.6035 4.8791 4.8791 4.8880 4.8880 5.0338 5.0338 5.1882 5.1882 5.2158 5.2158 7.0692 7.0692 7.0793 7.0793 7.1358 7.1358 7.1366 7.1366 7.1661 7.1661 7.1942 7.1942 7.1949 7.1949 7.3928 7.3928 7.4199 7.4199 7.5710 7.5710 7.5907 7.5907 7.5954 7.5954 7.6405 7.6405 7.6745 7.6745 7.7054 7.7054 7.7540 7.7540 8.1606 8.1606 8.1980 8.1980 8.3092 8.3092 8.3215 8.3215 8.3483 8.3483 8.4320 8.4320 8.5061 8.5061 8.5444 8.5444 8.7170 8.7170 8.7698 8.7698 8.9295 8.9295 8.9660 8.9660 9.1478 9.1478 9.1895 9.1895 9.1984 9.1984 9.5022 9.5022 9.5068 9.5068 9.5381 9.5381 9.5406 9.5406 9.8058 9.8058 10.4113 10.4113 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9937 0.9937 0.0426 0.0426 0.0177 0.0177 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1245 ( 11727 PWs) bands (ev): -19.5463 -19.5463 -19.5461 -19.5461 -11.5987 -11.5987 -11.5867 -11.5867 -10.8423 -10.8423 -10.8002 -10.8002 -10.5666 -10.5666 -10.5479 -10.5479 -10.5425 -10.5425 -10.5378 -10.5378 -10.5328 -10.5328 -10.5008 -10.5008 -10.4473 -10.4473 -10.4403 -10.4403 -10.4349 -10.4349 -10.4295 -10.4295 -6.1345 -6.1345 -6.1288 -6.1288 -4.1809 -4.1809 -4.1781 -4.1781 -4.0962 -4.0962 -4.0773 -4.0773 1.5341 1.5341 1.5423 1.5423 1.9997 1.9997 2.0196 2.0196 2.0974 2.0974 2.1004 2.1004 2.1103 2.1103 2.1115 2.1115 2.2022 2.2022 2.2117 2.2117 2.2186 2.2186 2.2313 2.2313 2.7018 2.7018 2.7083 2.7083 2.7912 2.7912 2.7937 2.7937 2.8159 2.8159 2.8186 2.8186 2.8509 2.8509 2.8622 2.8622 2.8855 2.8855 2.8895 2.8895 2.8902 2.8902 2.9713 2.9713 3.0271 3.0271 3.0403 3.0403 3.2987 3.2987 3.3373 3.3373 3.3929 3.3929 3.4252 3.4252 3.9268 3.9268 4.0178 4.0178 4.2849 4.2849 4.2932 4.2932 4.3280 4.3280 4.3408 4.3408 4.7275 4.7275 4.9322 4.9322 4.9684 4.9684 4.9773 4.9773 5.1159 5.1159 5.1391 5.1391 7.0691 7.0691 7.0718 7.0718 7.1603 7.1603 7.1724 7.1724 7.2015 7.2015 7.2235 7.2235 7.2782 7.2782 7.3325 7.3325 7.3329 7.3329 7.5037 7.5037 7.6010 7.6010 7.6051 7.6051 7.6163 7.6163 7.6328 7.6328 7.7289 7.7289 7.7457 7.7457 8.2244 8.2244 8.2414 8.2414 8.3023 8.3023 8.3208 8.3208 8.3230 8.3230 8.3737 8.3737 8.5380 8.5380 8.5633 8.5633 8.6366 8.6366 8.6500 8.6500 9.0425 9.0425 9.0554 9.0554 9.1525 9.1525 9.1608 9.1608 9.3473 9.3473 9.5096 9.5096 9.5133 9.5133 9.5277 9.5277 9.5287 9.5287 9.6643 9.6643 10.4181 10.4181 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9578 0.9578 0.8672 0.8672 0.0692 0.0692 0.0187 0.0187 0.0160 0.0160 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 11735 PWs) bands (ev): -19.5441 -19.5441 -19.5438 -19.5438 -11.5320 -11.5320 -11.5163 -11.5163 -10.8626 -10.8626 -10.7376 -10.7376 -10.6794 -10.6794 -10.5959 -10.5959 -10.5674 -10.5674 -10.5555 -10.5555 -10.5489 -10.5489 -10.4834 -10.4834 -10.4629 -10.4629 -10.4577 -10.4577 -10.4338 -10.4338 -10.4262 -10.4262 -6.1316 -6.1316 -6.1214 -6.1214 -4.1790 -4.1790 -4.1740 -4.1740 -4.1014 -4.1014 -4.0694 -4.0694 1.4314 1.4314 1.4786 1.4786 1.8632 1.8632 1.9318 1.9318 1.9488 1.9488 1.9646 1.9646 2.0041 2.0041 2.1281 2.1281 2.2065 2.2065 2.2476 2.2476 2.2689 2.2689 2.2938 2.2938 2.5244 2.5244 2.6035 2.6035 2.6174 2.6174 2.6520 2.6520 2.7074 2.7074 2.8266 2.8266 2.8597 2.8597 2.9002 2.9002 2.9260 2.9260 3.1027 3.1027 3.1226 3.1226 3.1854 3.1854 3.2464 3.2464 3.2707 3.2707 3.3277 3.3277 3.3412 3.3412 3.4714 3.4714 3.6313 3.6313 4.0123 4.0123 4.1059 4.1059 4.1497 4.1497 4.2299 4.2299 4.3199 4.3199 4.4235 4.4235 4.7289 4.7289 4.7879 4.7879 4.9165 4.9165 5.0814 5.0814 5.1165 5.1165 5.1807 5.1807 7.0205 7.0205 7.1179 7.1179 7.1324 7.1324 7.1896 7.1896 7.2224 7.2224 7.2636 7.2636 7.3141 7.3141 7.3732 7.3732 7.4702 7.4702 7.5246 7.5246 7.5771 7.5772 7.6411 7.6411 7.6762 7.6762 7.7573 7.7573 7.7801 7.7801 7.8090 7.8090 8.0485 8.0485 8.0949 8.0949 8.2600 8.2600 8.3549 8.3549 8.3687 8.3687 8.4006 8.4006 8.4222 8.4222 8.4445 8.4445 8.7643 8.7643 8.7859 8.7859 8.8517 8.8517 9.0102 9.0102 9.1954 9.1954 9.2509 9.2509 9.2680 9.2680 9.4937 9.4937 9.4954 9.4954 9.5287 9.5287 9.5379 9.5379 9.6807 9.6807 10.2600 10.2600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6244 0.6244 0.0015 0.0015 0.0006 0.0006 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 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 0.1925 0.1245 ( 11720 PWs) bands (ev): -19.5440 -19.5440 -19.5439 -19.5439 -11.5280 -11.5280 -11.5202 -11.5202 -10.8446 -10.8446 -10.7929 -10.7929 -10.6289 -10.6289 -10.6004 -10.6004 -10.5629 -10.5629 -10.5579 -10.5579 -10.5391 -10.5391 -10.5024 -10.5024 -10.4609 -10.4609 -10.4580 -10.4580 -10.4334 -10.4334 -10.4300 -10.4300 -6.1290 -6.1290 -6.1239 -6.1239 -4.1777 -4.1777 -4.1752 -4.1752 -4.0935 -4.0935 -4.0775 -4.0775 1.4454 1.4454 1.4695 1.4695 1.8767 1.8767 1.9162 1.9162 1.9381 1.9381 1.9501 1.9501 2.0375 2.0375 2.0900 2.0900 2.2348 2.2348 2.2521 2.2521 2.2721 2.2721 2.2840 2.2840 2.5416 2.5416 2.5810 2.5810 2.6209 2.6209 2.6335 2.6335 2.7698 2.7698 2.8301 2.8301 2.8603 2.8603 2.8892 2.8892 2.9327 2.9327 3.0080 3.0080 3.1280 3.1280 3.1466 3.1466 3.2775 3.2775 3.2924 3.2924 3.3634 3.3634 3.4056 3.4056 3.4543 3.4543 3.5622 3.5622 4.0278 4.0278 4.0775 4.0775 4.1922 4.1922 4.2630 4.2630 4.2839 4.2839 4.3464 4.3464 4.8445 4.8445 4.8559 4.8559 4.9713 4.9713 5.0345 5.0345 5.0652 5.0652 5.1040 5.1040 7.0487 7.0487 7.0910 7.0910 7.1609 7.1609 7.1819 7.1819 7.2448 7.2448 7.2885 7.2885 7.3299 7.3299 7.3804 7.3804 7.4381 7.4381 7.5381 7.5381 7.5870 7.5870 7.6236 7.6236 7.6387 7.6387 7.6810 7.6810 7.7867 7.7867 7.7979 7.7979 8.1113 8.1113 8.1483 8.1483 8.2284 8.2284 8.2564 8.2564 8.3086 8.3086 8.3506 8.3506 8.5129 8.5129 8.5617 8.5617 8.6668 8.6668 8.7287 8.7287 8.9500 8.9500 9.1048 9.1048 9.1339 9.1339 9.2146 9.2146 9.3712 9.3712 9.4685 9.4685 9.5051 9.5051 9.5254 9.5254 9.5510 9.5510 9.6367 9.6367 10.2698 10.2698 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9444 0.9444 0.6843 0.6843 0.0446 0.0446 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11684 PWs) bands (ev): -19.5394 -19.5394 -19.5392 -19.5392 -11.3415 -11.3415 -11.3322 -11.3322 -10.8796 -10.8796 -10.8390 -10.8390 -10.7882 -10.7882 -10.6595 -10.6595 -10.6056 -10.6056 -10.5904 -10.5904 -10.5873 -10.5873 -10.4998 -10.4998 -10.4871 -10.4871 -10.4750 -10.4750 -10.4600 -10.4600 -10.4164 -10.4164 -6.1202 -6.1202 -6.1136 -6.1136 -4.1761 -4.1761 -4.1743 -4.1743 -4.0871 -4.0871 -4.0695 -4.0695 1.3473 1.3473 1.4233 1.4233 1.6272 1.6272 1.6559 1.6559 1.6579 1.6579 1.7485 1.7485 1.9904 1.9904 2.1340 2.1340 2.1703 2.1703 2.2588 2.2588 2.2999 2.2999 2.3294 2.3294 2.4021 2.4021 2.5188 2.5188 2.6032 2.6032 2.6927 2.6927 2.8098 2.8098 2.8600 2.8600 2.8872 2.8872 2.9224 2.9224 2.9926 2.9926 3.1379 3.1379 3.2193 3.2193 3.3304 3.3304 3.3526 3.3526 3.4074 3.4074 3.4881 3.4881 3.5470 3.5470 3.5989 3.5989 4.0121 4.0121 4.0225 4.0225 4.1465 4.1465 4.1714 4.1714 4.2252 4.2252 4.2984 4.2984 4.4377 4.4377 4.5361 4.5361 4.9030 4.9030 4.9609 4.9609 5.0661 5.0661 5.1355 5.1355 5.2115 5.2115 6.9284 6.9284 7.1236 7.1236 7.1495 7.1495 7.1974 7.1974 7.2734 7.2734 7.3036 7.3036 7.3755 7.3755 7.5149 7.5149 7.5424 7.5424 7.5816 7.5816 7.7044 7.7044 7.7704 7.7704 7.8027 7.8027 7.8500 7.8500 7.8698 7.8698 7.9120 7.9120 8.0341 8.0341 8.1134 8.1134 8.1637 8.1637 8.1909 8.1909 8.2856 8.2856 8.3259 8.3259 8.3767 8.3767 8.4762 8.4762 8.6682 8.6682 8.7773 8.7773 8.9787 8.9787 9.0473 9.0473 9.1809 9.1809 9.2647 9.2647 9.3180 9.3180 9.4139 9.4139 9.5143 9.5143 9.5321 9.5321 9.5437 9.5437 9.5872 9.5872 9.9946 9.9946 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9963 0.9963 0.2021 0.2021 0.0129 0.0129 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 0.0000 0.0000 k = 0.0000 0.3849 0.1245 ( 11683 PWs) bands (ev): -19.5394 -19.5394 -19.5393 -19.5393 -11.3392 -11.3392 -11.3345 -11.3345 -10.8729 -10.8729 -10.8524 -10.8524 -10.7634 -10.7634 -10.7074 -10.7074 -10.5934 -10.5934 -10.5921 -10.5921 -10.5529 -10.5529 -10.5069 -10.5069 -10.4864 -10.4864 -10.4814 -10.4814 -10.4505 -10.4505 -10.4281 -10.4281 -6.1185 -6.1185 -6.1152 -6.1152 -4.1756 -4.1756 -4.1747 -4.1747 -4.0827 -4.0827 -4.0740 -4.0740 1.3637 1.3637 1.4010 1.4010 1.6376 1.6376 1.6524 1.6524 1.6759 1.6759 1.7223 1.7223 2.0198 2.0198 2.0821 2.0821 2.2181 2.2181 2.2620 2.2620 2.2960 2.2960 2.3151 2.3151 2.4232 2.4232 2.4757 2.4757 2.6386 2.6386 2.6780 2.6780 2.8268 2.8268 2.8543 2.8543 2.9018 2.9018 2.9294 2.9294 2.9878 2.9878 3.0391 3.0391 3.2441 3.2441 3.2708 3.2708 3.4241 3.4241 3.4661 3.4661 3.4810 3.4810 3.5187 3.5187 3.7009 3.7009 3.8791 3.8791 4.0772 4.0772 4.1354 4.1354 4.1624 4.1624 4.2167 4.2167 4.2702 4.2702 4.3436 4.3436 4.7339 4.7339 4.9144 4.9144 4.9581 4.9581 5.0262 5.0262 5.1407 5.1407 5.1724 5.1724 6.9619 6.9619 7.0448 7.0448 7.1842 7.1842 7.2288 7.2288 7.2663 7.2663 7.2817 7.2817 7.4191 7.4191 7.4897 7.4897 7.5788 7.5788 7.6199 7.6199 7.6718 7.6718 7.7248 7.7248 7.8060 7.8060 7.8558 7.8558 7.8982 7.8982 7.9397 7.9397 8.0022 8.0022 8.0699 8.0699 8.1396 8.1396 8.1661 8.1661 8.2394 8.2394 8.2764 8.2764 8.4536 8.4536 8.5662 8.5662 8.6926 8.6926 8.8301 8.8301 8.8429 8.8429 9.0293 9.0293 9.1757 9.1757 9.2572 9.2572 9.3730 9.3730 9.4197 9.4197 9.5281 9.5281 9.5391 9.5391 9.5568 9.5568 9.5833 9.5833 10.0296 10.0296 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.8832 0.8832 0.3328 0.3328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 11664 PWs) bands (ev): -19.5371 -19.5371 -19.5370 -19.5370 -11.1539 -11.1539 -11.0626 -11.0626 -11.0536 -11.0536 -11.0276 -11.0276 -10.8809 -10.8809 -10.6256 -10.6256 -10.6077 -10.6077 -10.6062 -10.6062 -10.5952 -10.5952 -10.5318 -10.5318 -10.4967 -10.4967 -10.4876 -10.4876 -10.4620 -10.4620 -10.4214 -10.4214 -6.1141 -6.1141 -6.1108 -6.1108 -4.1768 -4.1768 -4.1761 -4.1761 -4.0766 -4.0766 -4.0692 -4.0692 1.4238 1.4238 1.4343 1.4343 1.4442 1.4442 1.5016 1.5016 1.5358 1.5358 1.6578 1.6578 1.9774 1.9774 2.1351 2.1351 2.1777 2.1777 2.2107 2.2107 2.2886 2.2886 2.3347 2.3347 2.4040 2.4040 2.4448 2.4448 2.7020 2.7020 2.7412 2.7412 2.8132 2.8132 2.8571 2.8571 2.8665 2.8665 3.0392 3.0392 3.1869 3.1869 3.2256 3.2256 3.2354 3.2354 3.2619 3.2619 3.3986 3.3986 3.4397 3.4397 3.4567 3.4567 3.5204 3.5204 3.5427 3.5427 4.0604 4.0604 4.0694 4.0694 4.1771 4.1771 4.2279 4.2279 4.3372 4.3372 4.3415 4.3415 4.3625 4.3625 4.5839 4.5839 4.8671 4.8671 4.8720 4.8720 5.1503 5.1503 5.1581 5.1581 5.2870 5.2870 6.8955 6.8955 7.0645 7.0645 7.1255 7.1255 7.1527 7.1527 7.2101 7.2101 7.3049 7.3049 7.5093 7.5093 7.5505 7.5505 7.6521 7.6521 7.6566 7.6566 7.8012 7.8012 7.8399 7.8399 7.8668 7.8668 7.9604 7.9604 7.9755 7.9755 7.9810 7.9810 8.0858 8.0858 8.0964 8.0964 8.1440 8.1440 8.1685 8.1685 8.1766 8.1766 8.3217 8.3217 8.3420 8.3420 8.3700 8.3700 8.7723 8.7723 8.7726 8.7726 8.9142 8.9142 9.1008 9.1008 9.1110 9.1110 9.1248 9.1248 9.1660 9.1660 9.3721 9.3721 9.5999 9.5999 9.6389 9.6389 9.6738 9.6738 9.6845 9.6845 9.9218 9.9218 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.9987 0.9987 0.0176 0.0176 0.0040 0.0040 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1245 ( 11692 PWs) bands (ev): -19.5370 -19.5370 -19.5370 -19.5370 -11.1379 -11.1379 -11.0939 -11.0939 -11.0516 -11.0516 -11.0309 -11.0309 -10.8265 -10.8265 -10.7205 -10.7205 -10.6079 -10.6079 -10.6070 -10.6070 -10.5337 -10.5337 -10.5220 -10.5220 -10.4878 -10.4878 -10.4809 -10.4809 -10.4721 -10.4721 -10.4400 -10.4400 -6.1132 -6.1132 -6.1116 -6.1116 -4.1767 -4.1767 -4.1763 -4.1763 -4.0748 -4.0748 -4.0710 -4.0710 1.4163 1.4163 1.4235 1.4235 1.4627 1.4627 1.4848 1.4848 1.5748 1.5748 1.6302 1.6302 2.0104 2.0104 2.0803 2.0803 2.2137 2.2137 2.2257 2.2257 2.2921 2.2921 2.3247 2.3247 2.3954 2.3954 2.4227 2.4227 2.7069 2.7069 2.7738 2.7738 2.8219 2.8219 2.8608 2.8608 2.8666 2.8666 2.9718 2.9718 3.1584 3.1584 3.1728 3.1728 3.2627 3.2627 3.2663 3.2663 3.4308 3.4308 3.4460 3.4460 3.4814 3.4814 3.5110 3.5110 3.6862 3.6862 3.9324 3.9324 4.0768 4.0768 4.1733 4.1733 4.2118 4.2118 4.2233 4.2233 4.3494 4.3494 4.3738 4.3738 4.7605 4.7605 4.8611 4.8611 4.9028 4.9028 5.0551 5.0551 5.1949 5.1949 5.2584 5.2584 6.9203 6.9203 6.9958 6.9958 7.1495 7.1495 7.2056 7.2056 7.2138 7.2138 7.2523 7.2523 7.5327 7.5327 7.5863 7.5863 7.6452 7.6452 7.7169 7.7169 7.7808 7.7808 7.8314 7.8314 7.8537 7.8537 7.8798 7.8798 7.9788 7.9788 7.9966 7.9966 8.0839 8.0839 8.0863 8.0863 8.1169 8.1169 8.1552 8.1552 8.1888 8.1888 8.2450 8.2450 8.4417 8.4417 8.4734 8.4734 8.7294 8.7294 8.8129 8.8129 8.8290 8.8290 8.9140 8.9140 9.1135 9.1135 9.1244 9.1244 9.3569 9.3569 9.3942 9.3942 9.6094 9.6094 9.6277 9.6277 9.6788 9.6788 9.6845 9.6845 9.8586 9.8586 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9968 0.9968 0.8337 0.8337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 11697 PWs) bands (ev): -19.5406 -19.5406 -19.5404 -19.5404 -11.3967 -11.3967 -11.3957 -11.3957 -10.8723 -10.8723 -10.7691 -10.7691 -10.6931 -10.6931 -10.6756 -10.6756 -10.6456 -10.6456 -10.6374 -10.6374 -10.5560 -10.5560 -10.4842 -10.4842 -10.4740 -10.4740 -10.4703 -10.4703 -10.4494 -10.4494 -10.4168 -10.4168 -6.1402 -6.1402 -6.0981 -6.0981 -4.2102 -4.2102 -4.1390 -4.1390 -4.0950 -4.0950 -4.0667 -4.0667 1.3582 1.3582 1.4321 1.4321 1.6774 1.6774 1.7281 1.7281 1.7586 1.7586 1.8119 1.8119 1.9690 1.9690 2.1458 2.1458 2.1539 2.1539 2.2337 2.2337 2.2631 2.2631 2.3810 2.3810 2.5048 2.5048 2.5437 2.5437 2.5514 2.5514 2.6583 2.6583 2.6813 2.6813 2.8171 2.8171 2.8699 2.8699 2.9803 2.9803 3.0037 3.0037 3.1375 3.1375 3.1664 3.1664 3.2663 3.2663 3.3411 3.3411 3.3644 3.3644 3.4629 3.4629 3.6250 3.6250 3.6470 3.6470 3.8331 3.8331 3.9726 3.9726 4.0645 4.0645 4.1999 4.1999 4.2096 4.2096 4.4277 4.4277 4.4607 4.4607 4.5234 4.5234 4.8410 4.8410 5.0011 5.0011 5.1056 5.1056 5.1167 5.1167 5.1392 5.1392 7.0372 7.0372 7.0666 7.0666 7.1782 7.1782 7.2422 7.2422 7.2537 7.2537 7.3116 7.3116 7.3395 7.3395 7.4436 7.4436 7.5097 7.5097 7.5642 7.5642 7.6357 7.6357 7.7036 7.7036 7.7284 7.7284 7.7829 7.7829 7.8891 7.8891 7.9378 7.9378 7.9996 7.9996 8.1247 8.1247 8.1383 8.1383 8.2810 8.2810 8.3159 8.3159 8.3706 8.3706 8.4064 8.4064 8.4489 8.4489 8.6933 8.6933 8.7820 8.7820 8.9413 8.9413 9.0428 9.0428 9.1809 9.1809 9.2715 9.2715 9.3102 9.3102 9.4576 9.4576 9.4889 9.4889 9.4983 9.4983 9.5745 9.5745 9.5796 9.5796 9.9647 9.9647 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621 0.2621 0.0265 0.0265 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1245 ( 11695 PWs) bands (ev): -19.5405 -19.5405 -19.5404 -19.5404 -11.3964 -11.3964 -11.3958 -11.3958 -10.8550 -10.8550 -10.8083 -10.8083 -10.6730 -10.6730 -10.6700 -10.6700 -10.6471 -10.6471 -10.6434 -10.6434 -10.5347 -10.5347 -10.5001 -10.5001 -10.4748 -10.4748 -10.4709 -10.4709 -10.4410 -10.4410 -10.4256 -10.4256 -6.1399 -6.1399 -6.0983 -6.0983 -4.2102 -4.2102 -4.1387 -4.1387 -4.0918 -4.0918 -4.0702 -4.0702 1.3749 1.3749 1.4114 1.4114 1.7067 1.7067 1.7344 1.7344 1.7503 1.7503 1.7718 1.7718 2.0104 2.0104 2.0877 2.0877 2.1802 2.1802 2.2150 2.2150 2.3101 2.3101 2.3617 2.3617 2.5148 2.5148 2.5318 2.5318 2.5729 2.5729 2.6142 2.6142 2.7277 2.7277 2.7828 2.7828 2.9120 2.9120 2.9732 2.9732 3.0086 3.0086 3.0644 3.0644 3.1779 3.1779 3.2066 3.2066 3.3664 3.3664 3.4288 3.4288 3.5139 3.5139 3.6223 3.6223 3.6505 3.6505 3.7520 3.7520 4.0639 4.0639 4.0846 4.0846 4.1676 4.1676 4.2028 4.2028 4.3106 4.3106 4.3492 4.3492 4.7495 4.7495 4.9292 4.9292 4.9776 4.9776 5.0697 5.0697 5.0890 5.0890 5.0959 5.0959 7.0722 7.0722 7.0891 7.0891 7.1267 7.1267 7.1889 7.1889 7.2866 7.2866 7.3181 7.3181 7.3792 7.3792 7.4539 7.4539 7.5255 7.5255 7.5671 7.5671 7.6227 7.6227 7.6851 7.6851 7.7334 7.7334 7.8049 7.8049 7.8645 7.8645 7.9358 7.9358 7.9887 7.9887 8.0655 8.0655 8.1699 8.1699 8.2373 8.2373 8.2529 8.2529 8.2906 8.2906 8.5089 8.5089 8.5893 8.5893 8.6648 8.6648 8.8018 8.8018 8.8739 8.8739 9.0800 9.0800 9.1396 9.1396 9.2590 9.2590 9.3671 9.3671 9.4421 9.4421 9.4942 9.4942 9.5019 9.5019 9.5683 9.5683 9.5811 9.5811 10.0484 10.0484 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8980 0.8980 0.7365 0.7365 0.1488 0.1488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 11693 PWs) bands (ev): -19.5371 -19.5371 -19.5370 -19.5370 -11.1980 -11.1980 -11.1594 -11.1594 -10.9296 -10.9296 -10.8894 -10.8894 -10.8817 -10.8817 -10.7275 -10.7275 -10.7099 -10.7099 -10.6049 -10.6049 -10.5741 -10.5741 -10.4994 -10.4994 -10.4795 -10.4795 -10.4766 -10.4766 -10.4681 -10.4681 -10.4152 -10.4152 -6.1532 -6.1532 -6.0710 -6.0710 -4.2429 -4.2429 -4.1227 -4.1227 -4.0747 -4.0747 -4.0575 -4.0575 1.3904 1.3904 1.4324 1.4324 1.5219 1.5219 1.5466 1.5466 1.5487 1.5487 1.6699 1.6699 1.9207 1.9207 2.1129 2.1129 2.1454 2.1454 2.2107 2.2107 2.2705 2.2705 2.3906 2.3906 2.4576 2.4576 2.5598 2.5598 2.6212 2.6212 2.6970 2.6970 2.7495 2.7495 2.7655 2.7655 2.8390 2.8390 2.9675 2.9675 3.0095 3.0095 3.2228 3.2228 3.3316 3.3316 3.3855 3.3855 3.4271 3.4271 3.4939 3.4939 3.5327 3.5327 3.6055 3.6055 3.6169 3.6169 3.8191 3.8191 4.0085 4.0085 4.0168 4.0168 4.3021 4.3021 4.3845 4.3845 4.4389 4.4389 4.4914 4.4914 4.5757 4.5757 4.6878 4.6878 5.0744 5.0744 5.0936 5.0936 5.1508 5.1508 5.2323 5.2323 6.9816 6.9816 7.0810 7.0810 7.1761 7.1761 7.1950 7.1950 7.2719 7.2719 7.3226 7.3226 7.4354 7.4354 7.4898 7.4898 7.5609 7.5609 7.6273 7.6273 7.7370 7.7370 7.8029 7.8029 7.8610 7.8610 7.9008 7.9008 7.9198 7.9198 7.9436 7.9436 8.0390 8.0390 8.1027 8.1027 8.1276 8.1276 8.2508 8.2508 8.3255 8.3255 8.4044 8.4044 8.4191 8.4191 8.4963 8.4963 8.6667 8.6667 8.7715 8.7715 8.9334 8.9334 8.9798 8.9798 9.0328 9.0328 9.0950 9.0950 9.2508 9.2508 9.2997 9.2997 9.5774 9.5774 9.5875 9.5875 9.7275 9.7275 9.7374 9.7374 9.7938 9.7938 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7657 0.7657 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1245 ( 11692 PWs) bands (ev): -19.5370 -19.5370 -19.5370 -19.5370 -11.1889 -11.1889 -11.1695 -11.1695 -10.9336 -10.9336 -10.9233 -10.9233 -10.8138 -10.8138 -10.7446 -10.7446 -10.7019 -10.7019 -10.6698 -10.6698 -10.5142 -10.5142 -10.5000 -10.5000 -10.4893 -10.4893 -10.4759 -10.4759 -10.4579 -10.4579 -10.4307 -10.4307 -6.1532 -6.1532 -6.0711 -6.0711 -4.2429 -4.2429 -4.1225 -4.1225 -4.0741 -4.0741 -4.0582 -4.0582 1.3977 1.3977 1.4176 1.4176 1.5343 1.5343 1.5452 1.5452 1.5698 1.5698 1.6298 1.6298 1.9726 1.9726 2.0664 2.0664 2.1567 2.1567 2.2020 2.2020 2.2971 2.2971 2.3576 2.3576 2.4830 2.4830 2.5271 2.5271 2.6462 2.6462 2.6777 2.6777 2.7588 2.7588 2.7710 2.7710 2.8674 2.8674 2.9304 2.9304 3.0433 3.0433 3.1331 3.1331 3.3613 3.3613 3.4039 3.4039 3.4243 3.4243 3.4660 3.4660 3.5559 3.5559 3.5914 3.5914 3.7225 3.7225 3.8583 3.8583 4.0005 4.0005 4.0113 4.0113 4.1590 4.1590 4.2771 4.2771 4.4237 4.4237 4.4449 4.4449 4.7445 4.7445 4.8990 4.8990 4.9899 4.9899 5.0805 5.0805 5.1261 5.1261 5.1907 5.1907 7.0070 7.0070 7.0795 7.0795 7.1179 7.1179 7.2024 7.2024 7.2764 7.2764 7.3152 7.3152 7.4717 7.4717 7.5157 7.5157 7.5786 7.5786 7.6804 7.6804 7.6989 7.6989 7.8006 7.8006 7.8213 7.8213 7.8669 7.8669 7.9428 7.9428 7.9714 7.9714 8.0057 8.0057 8.0312 8.0312 8.1948 8.1948 8.2606 8.2606 8.2990 8.2990 8.3230 8.3230 8.4833 8.4833 8.5714 8.5714 8.6895 8.6895 8.7719 8.7719 8.8569 8.8569 8.8837 8.8837 9.0815 9.0815 9.1603 9.1603 9.1964 9.1964 9.2811 9.2811 9.5819 9.5819 9.5925 9.5925 9.7343 9.7343 9.7543 9.7543 9.9233 9.9233 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.6144 0.6144 0.0865 0.0865 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11670 PWs) bands (ev): -19.5359 -19.5359 -19.5359 -19.5359 -11.0852 -11.0852 -10.9317 -10.9317 -10.9283 -10.9283 -10.9244 -10.9244 -10.9013 -10.9013 -10.8986 -10.8986 -10.8865 -10.8865 -10.5719 -10.5719 -10.5704 -10.5704 -10.4973 -10.4973 -10.4913 -10.4913 -10.4731 -10.4731 -10.4685 -10.4685 -10.4111 -10.4111 -6.1710 -6.1710 -6.0482 -6.0481 -4.2759 -4.2759 -4.1194 -4.1194 -4.0514 -4.0514 -4.0455 -4.0455 1.4637 1.4637 1.4764 1.4764 1.4824 1.4824 1.4864 1.4864 1.4882 1.4882 1.6323 1.6323 1.8447 1.8447 2.1379 2.1379 2.1445 2.1445 2.1480 2.1480 2.3437 2.3437 2.3511 2.3511 2.4124 2.4124 2.5265 2.5265 2.7004 2.7004 2.7030 2.7030 2.7797 2.7797 2.7799 2.7799 2.8173 2.8173 2.9150 2.9150 3.0037 3.0037 3.0138 3.0138 3.4587 3.4587 3.4970 3.4970 3.5421 3.5421 3.5573 3.5573 3.6430 3.6430 3.6607 3.6607 3.7389 3.7389 3.7482 3.7482 3.7527 3.7527 3.7541 3.7541 4.5051 4.5051 4.5163 4.5163 4.5193 4.5193 4.5437 4.5437 4.5641 4.5641 4.5678 4.5678 5.0280 5.0280 5.1776 5.1776 5.1781 5.1781 5.1836 5.1836 7.0301 7.0301 7.0326 7.0326 7.2053 7.2053 7.2242 7.2242 7.3485 7.3485 7.3968 7.3968 7.4576 7.4576 7.5231 7.5231 7.6297 7.6297 7.6616 7.6616 7.6715 7.6715 7.6734 7.6734 7.7089 7.7089 7.8391 7.8391 7.8804 7.8804 8.0011 8.0011 8.0478 8.0478 8.1275 8.1275 8.3301 8.3301 8.3393 8.3393 8.4340 8.4340 8.4598 8.4598 8.5169 8.5169 8.5313 8.5313 8.5365 8.5365 8.7672 8.7672 8.8066 8.8066 8.8755 8.8755 8.8807 8.8807 9.1576 9.1576 9.1813 9.1813 9.1859 9.1859 9.5686 9.5686 9.6393 9.6393 9.6637 9.6637 9.9503 9.9503 9.9772 9.9772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0095 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1245 ( 11688 PWs) bands (ev): -19.5359 -19.5359 -19.5359 -19.5359 -11.0643 -11.0643 -11.0040 -11.0040 -10.9318 -10.9318 -10.9289 -10.9289 -10.8972 -10.8972 -10.8934 -10.8934 -10.7947 -10.7947 -10.6786 -10.6786 -10.5032 -10.5032 -10.4987 -10.4987 -10.4853 -10.4853 -10.4678 -10.4678 -10.4619 -10.4619 -10.4300 -10.4300 -6.1710 -6.1710 -6.0482 -6.0482 -4.2760 -4.2760 -4.1194 -4.1194 -4.0499 -4.0499 -4.0469 -4.0469 1.4652 1.4652 1.4674 1.4674 1.4939 1.4939 1.4975 1.4975 1.5032 1.5032 1.5719 1.5719 1.9272 1.9272 2.0668 2.0668 2.1490 2.1490 2.1543 2.1543 2.3278 2.3278 2.3384 2.3384 2.4571 2.4571 2.5093 2.5093 2.7092 2.7092 2.7106 2.7106 2.7604 2.7604 2.7667 2.7667 2.8405 2.8405 2.8903 2.8903 3.0330 3.0330 3.0409 3.0409 3.3609 3.3609 3.4038 3.4038 3.6475 3.6475 3.6535 3.6535 3.6543 3.6543 3.6574 3.6574 3.7341 3.7341 3.7419 3.7419 3.7898 3.7898 3.7900 3.7900 4.2554 4.2554 4.2592 4.2592 4.5263 4.5263 4.5468 4.5468 4.8437 4.8437 4.8517 4.8518 5.0644 5.0644 5.0883 5.0883 5.0940 5.0940 5.1401 5.1401 7.0591 7.0591 7.0615 7.0615 7.1398 7.1398 7.1414 7.1414 7.4340 7.4340 7.4502 7.4502 7.4670 7.4670 7.4937 7.4937 7.6176 7.6176 7.6236 7.6236 7.6987 7.6987 7.7209 7.7209 7.7812 7.7812 7.8116 7.8116 7.8260 7.8260 7.9375 7.9375 8.0557 8.0557 8.0833 8.0833 8.3613 8.3613 8.3674 8.3674 8.4255 8.4255 8.4416 8.4416 8.5666 8.5666 8.5718 8.5718 8.6455 8.6455 8.6653 8.6653 8.6841 8.6841 8.9318 8.9318 8.9959 8.9959 9.0043 9.0043 9.1213 9.1213 9.1306 9.1306 9.6240 9.6240 9.6354 9.6354 9.8746 9.8746 9.9615 9.9615 9.9890 9.9896 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.0000 ( 11693 PWs) bands (ev): -19.5371 -19.5371 -19.5370 -19.5370 -11.1981 -11.1981 -11.1594 -11.1594 -10.9303 -10.9303 -10.8893 -10.8893 -10.8791 -10.8791 -10.7321 -10.7321 -10.7098 -10.7098 -10.6061 -10.6061 -10.5686 -10.5686 -10.4942 -10.4942 -10.4834 -10.4834 -10.4805 -10.4805 -10.4679 -10.4679 -10.4148 -10.4148 -6.1532 -6.1532 -6.0710 -6.0710 -4.2428 -4.2428 -4.1229 -4.1229 -4.0742 -4.0742 -4.0578 -4.0578 1.3922 1.3922 1.4343 1.4343 1.5104 1.5104 1.5463 1.5463 1.5574 1.5574 1.6710 1.6710 1.9193 1.9193 2.0948 2.0948 2.1449 2.1449 2.2397 2.2397 2.2722 2.2722 2.3998 2.3998 2.4205 2.4205 2.5468 2.5468 2.6435 2.6435 2.6710 2.6710 2.7380 2.7380 2.8054 2.8054 2.8589 2.8589 2.9916 2.9916 3.0175 3.0175 3.2410 3.2410 3.2887 3.2887 3.3372 3.3372 3.4066 3.4066 3.4466 3.4466 3.5310 3.5310 3.6628 3.6628 3.6964 3.6964 3.7863 3.7863 3.9720 3.9720 4.0164 4.0164 4.3542 4.3542 4.3940 4.3940 4.4388 4.4388 4.4502 4.4502 4.5840 4.5840 4.7017 4.7017 5.0615 5.0615 5.0942 5.0942 5.1488 5.1488 5.2293 5.2293 6.9624 6.9624 7.0914 7.0914 7.1838 7.1838 7.2305 7.2305 7.2442 7.2442 7.3466 7.3466 7.3674 7.3674 7.5579 7.5579 7.5771 7.5771 7.6110 7.6110 7.6774 7.6774 7.7814 7.7814 7.8572 7.8572 7.9181 7.9181 7.9721 7.9721 7.9947 7.9947 8.0443 8.0443 8.0825 8.0825 8.1134 8.1134 8.2420 8.2420 8.3261 8.3261 8.3570 8.3570 8.4010 8.4010 8.5273 8.5273 8.6930 8.6930 8.7549 8.7549 8.8784 8.8784 8.9892 8.9892 9.0536 9.0536 9.1209 9.1209 9.2262 9.2262 9.3221 9.3221 9.5901 9.5901 9.5981 9.5981 9.7210 9.7210 9.7411 9.7411 9.7677 9.7677 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8617 0.8617 0.0127 0.0127 0.0013 0.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1245 ( 11692 PWs) bands (ev): -19.5370 -19.5370 -19.5370 -19.5370 -11.1890 -11.1890 -11.1696 -11.1696 -10.9330 -10.9330 -10.9214 -10.9214 -10.8160 -10.8160 -10.7508 -10.7508 -10.6995 -10.6995 -10.6636 -10.6636 -10.5243 -10.5243 -10.4989 -10.4989 -10.4804 -10.4804 -10.4714 -10.4714 -10.4637 -10.4637 -10.4317 -10.4317 -6.1532 -6.1532 -6.0710 -6.0710 -4.2429 -4.2429 -4.1225 -4.1225 -4.0740 -4.0740 -4.0582 -4.0582 1.3980 1.3980 1.4171 1.4171 1.5325 1.5325 1.5487 1.5487 1.5703 1.5703 1.6301 1.6301 1.9713 1.9713 2.0616 2.0616 2.1517 2.1517 2.2044 2.2044 2.3055 2.3055 2.3616 2.3616 2.4633 2.4633 2.5189 2.5189 2.6564 2.6564 2.6698 2.6698 2.7469 2.7469 2.7857 2.7857 2.8967 2.8967 2.9582 2.9582 3.0544 3.0544 3.1481 3.1481 3.3084 3.3084 3.3304 3.3304 3.3848 3.3848 3.4674 3.4674 3.6234 3.6234 3.6635 3.6635 3.7154 3.7154 3.8167 3.8167 3.9767 3.9767 4.0145 4.0145 4.1950 4.1950 4.2559 4.2559 4.4418 4.4418 4.4456 4.4456 4.7928 4.7928 4.8435 4.8435 5.0064 5.0064 5.0571 5.0571 5.1282 5.1282 5.1953 5.1953 6.9924 6.9924 7.0761 7.0761 7.1307 7.1307 7.2026 7.2026 7.2880 7.2880 7.3307 7.3307 7.4279 7.4279 7.5228 7.5228 7.6071 7.6071 7.6614 7.6614 7.7200 7.7200 7.7578 7.7578 7.8276 7.8276 7.8718 7.8718 7.9521 7.9521 7.9899 7.9899 8.0285 8.0285 8.0467 8.0467 8.1695 8.1695 8.2386 8.2386 8.2889 8.2889 8.3392 8.3392 8.4665 8.4665 8.5794 8.5794 8.6875 8.6875 8.7775 8.7775 8.8264 8.8264 8.9072 8.9072 9.0567 9.0567 9.1433 9.1433 9.2248 9.2248 9.3063 9.3063 9.5896 9.5896 9.5954 9.5954 9.7289 9.7289 9.7554 9.7554 9.9016 9.9016 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8892 0.8892 0.1652 0.1652 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2669 ev ! total energy = -1069.46310159 Ry Harris-Foulkes estimate = -1069.46310160 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -362.21182145 Ry hartree contribution = 320.29706926 Ry xc contribution = -389.76110842 Ry ewald contribution = -637.78561741 Ry smearing contrib. (-TS) = -0.00162357 Ry convergence has been achieved in 20 iterations Writing output data file BaFe4O7.save init_run : 15.37s CPU 9.90s WALL ( 1 calls) electrons : 701.81s CPU 508.02s WALL ( 1 calls) Called by init_run: wfcinit : 13.09s CPU 8.52s WALL ( 1 calls) potinit : 0.33s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 552.24s CPU 428.14s WALL ( 20 calls) sum_band : 132.07s CPU 69.31s WALL ( 20 calls) v_of_rho : 0.50s CPU 0.27s WALL ( 21 calls) v_h : 0.04s CPU 0.02s WALL ( 21 calls) v_xc : 0.47s CPU 0.25s WALL ( 21 calls) newd : 16.76s CPU 10.09s WALL ( 21 calls) mix_rho : 0.49s CPU 0.26s WALL ( 20 calls) Called by c_bands: init_us_2 : 2.35s CPU 1.22s WALL ( 656 calls) cegterg : 524.56s CPU 413.68s WALL ( 320 calls) Called by sum_band: sum_band:bec : 16.11s CPU 8.18s WALL ( 320 calls) addusdens : 7.99s CPU 5.29s WALL ( 20 calls) Called by *egterg: h_psi : 321.27s CPU 209.21s WALL ( 1483 calls) s_psi : 33.64s CPU 32.66s WALL ( 1483 calls) g_psi : 0.41s CPU 0.43s WALL ( 1147 calls) cdiaghg : 114.76s CPU 116.37s WALL ( 1467 calls) cegterg:over : 21.33s CPU 21.25s WALL ( 1147 calls) cegterg:upda : 16.90s CPU 16.96s WALL ( 1147 calls) cegterg:last : 7.04s CPU 7.06s WALL ( 320 calls) cdiaghg:chol : 7.47s CPU 7.75s WALL ( 1467 calls) cdiaghg:inve : 5.94s CPU 6.02s WALL ( 1467 calls) cdiaghg:para : 11.13s CPU 11.17s WALL ( 2934 calls) Called by h_psi: h_psi:vloc : 242.34s CPU 143.99s WALL ( 1483 calls) h_psi:vnl : 77.02s CPU 63.79s WALL ( 1483 calls) add_vuspsi : 35.94s CPU 30.98s WALL ( 1483 calls) General routines calbec : 72.15s CPU 48.64s WALL ( 1803 calls) fft : 1.34s CPU 0.70s WALL ( 635 calls) ffts : 0.30s CPU 0.16s WALL ( 164 calls) fftw : 290.49s CPU 165.62s WALL ( 796272 calls) interpolate : 0.54s CPU 0.29s WALL ( 164 calls) Parallel routines fft_scatter : 113.18s CPU 70.88s WALL ( 797071 calls) PWSCF : 12m 5.22s CPU 8m49.89s WALL This run was terminated on: 0:32: 2 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=