Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 38 10 5245 1332 202 Max 94 39 11 5250 1350 211 Sum 3367 1369 379 188899 48269 7415 bravais-lattice index = 14 lattice parameter (alat) = 10.3481 a.u. unit-cell volume = 1146.1244 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 10.348140 celldm(2)= 1.000000 celldm(3)= 1.194302 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 1.194302 ) 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 0.837309 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 In 13.00 114.81800 In( 1.00) Bi 15.00 208.98040 Bi( 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 ) ( -0.5971512 ) 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 ) ( 0.5971512 ) 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 ) ( -0.5971512 ) 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 ) ( -0.5971512 ) 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 ) ( 0.5971512 ) 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 ) ( 0.5971512 ) 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 ) ( 0.5971512 ) 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 ) ( -0.5971512 ) 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 ) ( 0.5971512 ) 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 ) ( 0.5971512 ) 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 ) ( -0.5971512 ) 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 ) ( -0.5971512 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2093272), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4186544), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2093272), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.4186544), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2093272), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.4186544), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2093272), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4186544), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2093272), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4186544), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2093272), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.4186544), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2093272), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4186544), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 188899 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 48269 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 356, 98) NL pseudopotentials 0.55 Mb ( 178, 204) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5250) G-vector shells 0.02 Mb ( 2179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 356, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.61 Mb ( 204, 2, 98) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 81.98656, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 5.7 total cpu time spent up to now is 20.6 secs total energy = -870.23964548 Ry Harris-Foulkes estimate = -870.25249627 Ry estimated scf accuracy < 0.02591961 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -870.24368091 Ry Harris-Foulkes estimate = -870.24552257 Ry estimated scf accuracy < 0.00323688 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 2.6 total cpu time spent up to now is 33.1 secs total energy = -870.24450140 Ry Harris-Foulkes estimate = -870.24461941 Ry estimated scf accuracy < 0.00030315 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.7 total cpu time spent up to now is 39.6 secs total energy = -870.24456692 Ry Harris-Foulkes estimate = -870.24458073 Ry estimated scf accuracy < 0.00002708 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.4 total cpu time spent up to now is 45.5 secs total energy = -870.24457422 Ry Harris-Foulkes estimate = -870.24457427 Ry estimated scf accuracy < 0.00000121 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 51.9 secs total energy = -870.24457452 Ry Harris-Foulkes estimate = -870.24457463 Ry estimated scf accuracy < 0.00000026 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.3 total cpu time spent up to now is 58.1 secs total energy = -870.24457459 Ry Harris-Foulkes estimate = -870.24457460 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 2.3 total cpu time spent up to now is 64.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6075 PWs) bands (ev): -13.5159 -13.5159 -13.5142 -13.5142 -13.5009 -13.5009 -13.4974 -13.4974 -10.5453 -10.5453 -10.5448 -10.5448 -10.5281 -10.5281 -10.5275 -10.5275 -10.5242 -10.5242 -10.5173 -10.5173 -4.5040 -4.5040 -4.4976 -4.4976 -4.4933 -4.4933 -4.4859 -4.4859 -4.4760 -4.4760 -4.4573 -4.4573 -4.4394 -4.4394 -4.4336 -4.4336 -3.6728 -3.6728 -3.6646 -3.6646 -3.6556 -3.6556 -3.6497 -3.6497 -3.6453 -3.6453 -3.6297 -3.6297 -3.6266 -3.6266 -3.6084 -3.6084 -3.6026 -3.6026 -3.5213 -3.5213 -3.5056 -3.5056 -3.4731 -3.4731 -1.1731 -1.1731 0.3945 0.3945 5.1221 5.1221 5.4594 5.4594 6.1421 6.1421 7.6629 7.6629 8.0885 8.0885 8.5955 8.5955 8.6934 8.6934 9.1594 9.1594 9.7409 9.7409 10.5934 10.5934 10.7065 10.7065 10.8534 10.8534 10.9057 10.9057 12.6690 12.6690 12.9410 12.9410 13.0573 13.0573 13.4534 13.4534 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 0.0033 0.0033 0.0000 0.0000 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 0.2093 ( 6063 PWs) bands (ev): -13.5157 -13.5157 -13.5145 -13.5145 -13.5001 -13.5001 -13.4976 -13.4976 -10.5455 -10.5455 -10.5451 -10.5451 -10.5264 -10.5264 -10.5258 -10.5258 -10.5236 -10.5236 -10.5188 -10.5188 -4.5014 -4.5014 -4.4945 -4.4945 -4.4888 -4.4888 -4.4853 -4.4853 -4.4696 -4.4696 -4.4532 -4.4532 -4.4382 -4.4382 -4.4366 -4.4366 -3.6769 -3.6769 -3.6758 -3.6758 -3.6639 -3.6639 -3.6594 -3.6594 -3.6281 -3.6281 -3.6265 -3.6265 -3.6082 -3.6082 -3.5964 -3.5964 -3.5864 -3.5864 -3.5297 -3.5297 -3.5225 -3.5225 -3.5005 -3.5005 -1.0074 -1.0074 0.0764 0.0764 4.9092 4.9092 5.3332 5.3332 7.1713 7.1713 7.8022 7.8022 7.8587 7.8587 8.4905 8.4905 8.7954 8.7954 9.3420 9.3420 9.3622 9.3622 9.9716 9.9716 10.4675 10.4675 11.3085 11.3085 11.4795 11.4795 11.5706 11.5706 12.8386 12.8386 12.9139 12.9139 14.7865 14.7865 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 0.9716 0.9716 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 0.0000-0.4187 ( 5990 PWs) bands (ev): -13.5151 -13.5151 -13.5151 -13.5151 -13.4986 -13.4986 -13.4986 -13.4986 -10.5455 -10.5455 -10.5455 -10.5455 -10.5236 -10.5236 -10.5236 -10.5236 -10.5225 -10.5225 -10.5225 -10.5225 -4.4950 -4.4950 -4.4950 -4.4950 -4.4878 -4.4878 -4.4878 -4.4878 -4.4460 -4.4460 -4.4460 -4.4460 -4.4443 -4.4443 -4.4443 -4.4443 -3.6809 -3.6809 -3.6809 -3.6809 -3.6650 -3.6650 -3.6650 -3.6650 -3.6268 -3.6268 -3.6268 -3.6268 -3.5629 -3.5629 -3.5629 -3.5629 -3.5610 -3.5610 -3.5610 -3.5610 -3.5491 -3.5491 -3.5491 -3.5491 -0.5365 -0.5365 -0.5365 -0.5365 5.0280 5.0280 5.0280 5.0280 7.8480 7.8480 7.8480 7.8480 8.2399 8.2399 8.2399 8.2399 9.2910 9.2910 9.2910 9.2910 9.9383 9.9383 9.9383 9.9383 10.3219 10.3219 10.3219 10.3219 10.4691 10.4691 10.4691 10.4691 14.1558 14.1558 14.1558 14.1558 15.5459 15.5459 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 0.9681 0.9681 0.9681 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6049 PWs) bands (ev): -13.5159 -13.5159 -13.5144 -13.5144 -13.5006 -13.5006 -13.4975 -13.4975 -10.5454 -10.5454 -10.5451 -10.5451 -10.5279 -10.5279 -10.5272 -10.5272 -10.5238 -10.5238 -10.5178 -10.5178 -4.5069 -4.5069 -4.4935 -4.4935 -4.4910 -4.4910 -4.4861 -4.4861 -4.4757 -4.4757 -4.4559 -4.4559 -4.4383 -4.4383 -4.4353 -4.4353 -3.6743 -3.6743 -3.6617 -3.6617 -3.6552 -3.6552 -3.6538 -3.6538 -3.6474 -3.6474 -3.6283 -3.6283 -3.6201 -3.6201 -3.6191 -3.6191 -3.5881 -3.5881 -3.5271 -3.5271 -3.5068 -3.5068 -3.4757 -3.4757 -1.0350 -1.0350 0.4033 0.4033 4.9547 4.9547 5.2947 5.2947 5.6791 5.6791 7.3092 7.3092 7.6850 7.6850 8.2561 8.2561 9.1391 9.1391 9.5902 9.5902 10.0212 10.0212 10.1766 10.1766 10.5886 10.5886 10.8086 10.8086 11.8460 11.8460 12.5554 12.5554 13.4458 13.4458 13.8776 13.8776 14.4786 14.4786 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 0.0046 0.0046 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 0.2093 ( 6030 PWs) bands (ev): -13.5156 -13.5156 -13.5146 -13.5146 -13.4999 -13.4999 -13.4977 -13.4977 -10.5456 -10.5456 -10.5453 -10.5453 -10.5267 -10.5267 -10.5252 -10.5252 -10.5234 -10.5234 -10.5191 -10.5191 -4.5031 -4.5031 -4.4922 -4.4922 -4.4881 -4.4881 -4.4817 -4.4817 -4.4700 -4.4700 -4.4526 -4.4526 -4.4392 -4.4392 -4.4359 -4.4359 -3.6749 -3.6749 -3.6741 -3.6741 -3.6612 -3.6612 -3.6563 -3.6563 -3.6278 -3.6278 -3.6265 -3.6265 -3.6181 -3.6181 -3.5964 -3.5964 -3.5791 -3.5791 -3.5350 -3.5350 -3.5237 -3.5237 -3.5036 -3.5036 -0.8771 -0.8771 0.1257 0.1257 4.7038 4.7038 4.9522 4.9522 6.7939 6.7939 7.2704 7.2704 7.5755 7.5755 8.2599 8.2599 8.7406 8.7406 9.2095 9.2095 9.9482 9.9482 10.7278 10.7278 11.0528 11.0528 11.5779 11.5779 12.0588 12.0588 12.2054 12.2054 12.9096 12.9096 13.0455 13.0455 14.6354 14.6354 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.4187 ( 6014 PWs) bands (ev): -13.5151 -13.5151 -13.5151 -13.5151 -13.4986 -13.4986 -13.4986 -13.4986 -10.5456 -10.5456 -10.5456 -10.5456 -10.5241 -10.5241 -10.5241 -10.5241 -10.5220 -10.5220 -10.5220 -10.5220 -4.4964 -4.4964 -4.4964 -4.4964 -4.4843 -4.4843 -4.4843 -4.4843 -4.4480 -4.4480 -4.4480 -4.4480 -4.4426 -4.4426 -4.4426 -4.4426 -3.6772 -3.6772 -3.6772 -3.6772 -3.6612 -3.6612 -3.6612 -3.6612 -3.6273 -3.6273 -3.6273 -3.6273 -3.5744 -3.5744 -3.5744 -3.5744 -3.5584 -3.5584 -3.5584 -3.5584 -3.5496 -3.5496 -3.5496 -3.5496 -0.4336 -0.4336 -0.4336 -0.4336 4.7129 4.7129 4.7129 4.7129 7.1846 7.1846 7.1846 7.1846 8.0346 8.0346 8.0346 8.0346 9.0925 9.0925 9.0925 9.0925 10.2364 10.2364 10.2364 10.2364 11.2327 11.2327 11.2327 11.2327 11.9190 11.9190 11.9190 11.9190 13.7365 13.7365 13.7365 13.7365 14.7633 14.7633 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 0.0000 0.0000 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 ( 6034 PWs) bands (ev): -13.5156 -13.5156 -13.5148 -13.5148 -13.4999 -13.4999 -13.4980 -13.4980 -10.5458 -10.5458 -10.5455 -10.5455 -10.5278 -10.5278 -10.5265 -10.5265 -10.5228 -10.5228 -10.5190 -10.5190 -4.5064 -4.5064 -4.4943 -4.4943 -4.4868 -4.4868 -4.4832 -4.4832 -4.4746 -4.4746 -4.4542 -4.4542 -4.4425 -4.4425 -4.4325 -4.4325 -3.6791 -3.6791 -3.6675 -3.6675 -3.6607 -3.6607 -3.6537 -3.6537 -3.6361 -3.6361 -3.6260 -3.6260 -3.6223 -3.6223 -3.6091 -3.6091 -3.5809 -3.5809 -3.5423 -3.5423 -3.5052 -3.5052 -3.4806 -3.4806 -0.6632 -0.6632 0.3396 0.3396 4.0310 4.0310 5.2242 5.2242 5.9359 5.9359 6.6191 6.6191 6.8187 6.8187 8.1436 8.1436 8.7239 8.7239 9.1224 9.1224 9.8932 9.8932 10.4003 10.4003 12.1051 12.1051 12.2261 12.2261 12.3449 12.3449 14.0928 14.0928 14.5198 14.5198 14.8942 14.8942 15.2435 15.2435 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2093 ( 6029 PWs) bands (ev): -13.5155 -13.5155 -13.5149 -13.5149 -13.4994 -13.4994 -13.4980 -13.4980 -10.5459 -10.5459 -10.5455 -10.5455 -10.5269 -10.5269 -10.5246 -10.5246 -10.5230 -10.5230 -10.5196 -10.5196 -4.5026 -4.5026 -4.4917 -4.4917 -4.4852 -4.4852 -4.4773 -4.4773 -4.4702 -4.4702 -4.4513 -4.4513 -4.4429 -4.4429 -4.4332 -4.4332 -3.6748 -3.6748 -3.6700 -3.6700 -3.6555 -3.6555 -3.6513 -3.6513 -3.6330 -3.6330 -3.6242 -3.6242 -3.6223 -3.6223 -3.5969 -3.5969 -3.5746 -3.5746 -3.5495 -3.5495 -3.5227 -3.5227 -3.5099 -3.5099 -0.5346 -0.5346 0.1816 0.1816 3.9637 3.9637 4.5900 4.5900 6.1478 6.1478 6.9055 6.9055 7.0146 7.0146 7.9539 7.9539 8.5364 8.5364 9.7607 9.7607 10.3100 10.3100 11.3222 11.3222 11.8867 11.8867 12.2777 12.2777 12.9618 12.9618 13.4407 13.4407 13.9482 13.9482 14.7238 14.7238 14.8023 14.8023 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.4187 ( 6036 PWs) bands (ev): -13.5152 -13.5152 -13.5152 -13.5152 -13.4984 -13.4984 -13.4984 -13.4984 -10.5458 -10.5458 -10.5458 -10.5458 -10.5247 -10.5247 -10.5247 -10.5247 -10.5213 -10.5213 -10.5213 -10.5213 -4.4959 -4.4959 -4.4959 -4.4959 -4.4808 -4.4808 -4.4808 -4.4808 -4.4490 -4.4490 -4.4490 -4.4490 -4.4413 -4.4413 -4.4413 -4.4413 -3.6692 -3.6692 -3.6692 -3.6692 -3.6534 -3.6534 -3.6534 -3.6534 -3.6288 -3.6288 -3.6288 -3.6288 -3.5870 -3.5870 -3.5870 -3.5870 -3.5632 -3.5632 -3.5632 -3.5632 -3.5516 -3.5516 -3.5516 -3.5516 -0.1938 -0.1938 -0.1938 -0.1938 4.0831 4.0831 4.0831 4.0831 6.3480 6.3480 6.3480 6.3480 7.6274 7.6274 7.6274 7.6274 9.6693 9.6693 9.6693 9.6693 11.2681 11.2681 11.2681 11.2681 12.4322 12.4322 12.4322 12.4322 12.7960 12.7960 12.7960 12.7960 13.9498 13.9498 13.9498 13.9498 14.6770 14.6770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6008 PWs) bands (ev): -13.5154 -13.5154 -13.5151 -13.5151 -13.4994 -13.4994 -13.4984 -13.4984 -10.5462 -10.5462 -10.5455 -10.5455 -10.5278 -10.5278 -10.5263 -10.5263 -10.5220 -10.5220 -10.5198 -10.5198 -4.5062 -4.5062 -4.4906 -4.4906 -4.4885 -4.4885 -4.4818 -4.4818 -4.4734 -4.4734 -4.4538 -4.4538 -4.4454 -4.4454 -4.4303 -4.4303 -3.6829 -3.6829 -3.6729 -3.6729 -3.6613 -3.6613 -3.6525 -3.6525 -3.6277 -3.6277 -3.6241 -3.6241 -3.6187 -3.6187 -3.6062 -3.6062 -3.5844 -3.5844 -3.5502 -3.5502 -3.5028 -3.5028 -3.4830 -3.4830 -0.3386 -0.3386 0.1712 0.1712 3.6419 3.6419 5.1530 5.1530 6.2156 6.2156 6.4412 6.4412 6.8797 6.8797 7.0868 7.0868 8.6780 8.6780 8.8465 8.8465 9.7436 9.7436 12.0718 12.0718 12.0935 12.0935 12.4939 12.4939 13.6376 13.6376 14.1199 14.1199 14.3470 14.3470 15.6076 15.6077 15.6394 15.6394 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 0.0000 0.0000 0.0000 0.0000 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 0.2093 ( 6052 PWs) bands (ev): -13.5154 -13.5154 -13.5151 -13.5151 -13.4990 -13.4990 -13.4983 -13.4983 -10.5461 -10.5461 -10.5456 -10.5456 -10.5270 -10.5270 -10.5244 -10.5244 -10.5228 -10.5228 -10.5198 -10.5198 -4.5022 -4.5022 -4.4896 -4.4896 -4.4842 -4.4842 -4.4779 -4.4779 -4.4695 -4.4695 -4.4509 -4.4509 -4.4445 -4.4445 -4.4318 -4.4318 -3.6737 -3.6737 -3.6700 -3.6700 -3.6594 -3.6594 -3.6459 -3.6459 -3.6307 -3.6307 -3.6236 -3.6236 -3.6205 -3.6205 -3.5974 -3.5974 -3.5765 -3.5765 -3.5576 -3.5576 -3.5209 -3.5209 -3.5136 -3.5136 -0.2524 -0.2524 0.1194 0.1194 3.5915 3.5915 4.4472 4.4472 5.7959 5.7959 6.7737 6.7737 6.8793 6.8793 8.1706 8.1706 8.3722 8.3722 9.1183 9.1183 10.9496 10.9496 12.0385 12.0385 12.6778 12.6778 12.9511 12.9511 13.1687 13.1687 14.1076 14.1076 14.3330 14.3330 14.3957 14.3957 14.7185 14.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4187 ( 6060 PWs) bands (ev): -13.5153 -13.5153 -13.5153 -13.5153 -13.4984 -13.4984 -13.4984 -13.4984 -10.5458 -10.5458 -10.5458 -10.5458 -10.5249 -10.5249 -10.5249 -10.5249 -10.5210 -10.5210 -10.5210 -10.5210 -4.4947 -4.4947 -4.4947 -4.4947 -4.4805 -4.4805 -4.4805 -4.4805 -4.4489 -4.4489 -4.4489 -4.4489 -4.4409 -4.4409 -4.4409 -4.4409 -3.6626 -3.6626 -3.6626 -3.6626 -3.6534 -3.6534 -3.6534 -3.6534 -3.6289 -3.6289 -3.6289 -3.6289 -3.5896 -3.5896 -3.5896 -3.5896 -3.5685 -3.5685 -3.5685 -3.5685 -3.5532 -3.5532 -3.5532 -3.5532 -0.0501 -0.0501 -0.0501 -0.0501 3.7514 3.7514 3.7514 3.7514 6.0725 6.0725 6.0725 6.0725 7.4491 7.4491 7.4491 7.4491 10.2448 10.2448 10.2448 10.2448 11.3739 11.3739 11.3739 11.3739 12.7845 12.7845 12.7845 12.7845 13.5022 13.5022 13.5022 13.5022 14.1614 14.1614 14.1614 14.1615 14.5774 14.5775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6025 PWs) bands (ev): -13.5157 -13.5157 -13.5147 -13.5147 -13.5001 -13.5001 -13.4979 -13.4979 -10.5457 -10.5457 -10.5454 -10.5454 -10.5280 -10.5280 -10.5264 -10.5264 -10.5232 -10.5232 -10.5187 -10.5187 -4.5067 -4.5067 -4.4952 -4.4952 -4.4878 -4.4878 -4.4823 -4.4823 -4.4753 -4.4753 -4.4541 -4.4541 -4.4406 -4.4406 -4.4343 -4.4343 -3.6750 -3.6750 -3.6659 -3.6659 -3.6626 -3.6626 -3.6525 -3.6525 -3.6402 -3.6402 -3.6326 -3.6326 -3.6182 -3.6182 -3.6101 -3.6101 -3.5809 -3.5809 -3.5372 -3.5372 -3.5072 -3.5072 -3.4794 -3.4794 -0.7766 -0.7766 0.3776 0.3776 4.3511 4.3511 5.0554 5.0554 5.7487 5.7487 6.4662 6.4662 7.8948 7.8948 8.3216 8.3216 8.9258 8.9258 8.9984 8.9984 9.1271 9.1271 10.7945 10.7945 11.1457 11.1457 12.3236 12.3236 12.8239 12.8239 12.9656 12.9656 13.9526 13.9526 14.7844 14.7844 15.3050 15.3050 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 0.0000 0.0000 0.0000 0.0000 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 0.2093 ( 6036 PWs) bands (ev): -13.5156 -13.5156 -13.5148 -13.5148 -13.4995 -13.4995 -13.4979 -13.4979 -10.5458 -10.5458 -10.5455 -10.5455 -10.5269 -10.5269 -10.5246 -10.5246 -10.5231 -10.5231 -10.5195 -10.5195 -4.5035 -4.5035 -4.4916 -4.4916 -4.4862 -4.4862 -4.4778 -4.4778 -4.4701 -4.4701 -4.4516 -4.4516 -4.4412 -4.4412 -4.4346 -4.4346 -3.6763 -3.6763 -3.6678 -3.6678 -3.6584 -3.6584 -3.6520 -3.6520 -3.6319 -3.6319 -3.6296 -3.6296 -3.6185 -3.6185 -3.5967 -3.5967 -3.5747 -3.5747 -3.5436 -3.5436 -3.5251 -3.5251 -3.5084 -3.5084 -0.6374 -0.6374 0.1803 0.1803 4.3731 4.3731 4.4684 4.4684 6.0473 6.0473 6.6957 6.6957 7.5187 7.5187 8.4989 8.4989 8.6603 8.6603 9.5726 9.5726 10.1947 10.1947 10.5907 10.5907 11.4876 11.4876 12.3535 12.3535 12.5582 12.5582 13.3371 13.3371 13.8293 13.8293 14.1419 14.1419 15.0256 15.0257 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 0.0040 0.0040 0.0000 0.0000 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 0.2887-0.4187 ( 6038 PWs) bands (ev): -13.5153 -13.5153 -13.5152 -13.5152 -13.4985 -13.4985 -13.4985 -13.4985 -10.5459 -10.5459 -10.5455 -10.5455 -10.5250 -10.5250 -10.5240 -10.5240 -10.5220 -10.5220 -10.5211 -10.5211 -4.5001 -4.5001 -4.4921 -4.4921 -4.4824 -4.4824 -4.4808 -4.4808 -4.4510 -4.4510 -4.4462 -4.4462 -4.4425 -4.4425 -4.4412 -4.4412 -3.6740 -3.6740 -3.6703 -3.6703 -3.6553 -3.6553 -3.6529 -3.6529 -3.6294 -3.6294 -3.6289 -3.6289 -3.5858 -3.5858 -3.5810 -3.5810 -3.5625 -3.5625 -3.5599 -3.5599 -3.5548 -3.5548 -3.5493 -3.5493 -0.2604 -0.2604 -0.2585 -0.2585 4.3057 4.3057 4.3133 4.3133 6.1205 6.1205 6.1377 6.1377 8.3458 8.3458 8.6330 8.6330 9.0909 9.0909 9.4419 9.4419 10.4139 10.4139 10.4995 10.4995 12.4123 12.4123 12.4224 12.4224 13.1929 13.1929 13.2001 13.2001 13.6042 13.6042 13.6833 13.6833 13.9220 13.9220 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 0.9994 0.9994 0.7652 0.7652 0.0000 0.0000 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 ( 6043 PWs) bands (ev): -13.5155 -13.5155 -13.5150 -13.5150 -13.4995 -13.4995 -13.4984 -13.4984 -10.5462 -10.5462 -10.5455 -10.5455 -10.5283 -10.5283 -10.5255 -10.5255 -10.5226 -10.5226 -10.5195 -10.5195 -4.5064 -4.5064 -4.4939 -4.4939 -4.4875 -4.4875 -4.4786 -4.4786 -4.4750 -4.4750 -4.4523 -4.4523 -4.4447 -4.4447 -4.4324 -4.4324 -3.6783 -3.6783 -3.6727 -3.6727 -3.6666 -3.6666 -3.6509 -3.6509 -3.6347 -3.6347 -3.6288 -3.6288 -3.6160 -3.6160 -3.6039 -3.6039 -3.5779 -3.5779 -3.5492 -3.5492 -3.5052 -3.5052 -3.4838 -3.4838 -0.3661 -0.3661 0.2149 0.2149 3.7197 3.7197 4.9955 4.9955 5.5782 5.5782 6.5309 6.5309 7.4511 7.4511 7.8255 7.8255 8.2301 8.2301 8.6346 8.6346 10.3047 10.3047 10.8889 10.8889 12.4119 12.4119 12.9116 12.9116 13.0283 13.0283 13.9957 13.9957 14.7946 14.7946 15.1080 15.1080 15.5356 15.5356 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 0.0000 0.0000 0.0000 0.0000 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 0.2093 ( 6037 PWs) bands (ev): -13.5154 -13.5154 -13.5151 -13.5151 -13.4990 -13.4990 -13.4983 -13.4983 -10.5462 -10.5462 -10.5455 -10.5455 -10.5271 -10.5271 -10.5242 -10.5242 -10.5228 -10.5228 -10.5198 -10.5198 -4.5038 -4.5038 -4.4891 -4.4891 -4.4841 -4.4841 -4.4783 -4.4783 -4.4677 -4.4677 -4.4510 -4.4510 -4.4427 -4.4427 -4.4334 -4.4334 -3.6768 -3.6768 -3.6667 -3.6667 -3.6576 -3.6576 -3.6458 -3.6458 -3.6350 -3.6350 -3.6290 -3.6290 -3.6152 -3.6152 -3.5980 -3.5980 -3.5728 -3.5728 -3.5548 -3.5548 -3.5243 -3.5243 -3.5143 -3.5143 -0.2745 -0.2745 0.1466 0.1466 3.7785 3.7785 4.4565 4.4565 5.1721 5.1721 6.2645 6.2645 7.7065 7.7065 8.3665 8.3665 8.9919 8.9919 9.6612 9.6612 10.4628 10.4628 10.8091 10.8091 12.0507 12.0507 12.8465 12.8465 13.4642 13.4642 13.8188 13.8188 14.2154 14.2154 14.7837 14.7837 15.2596 15.2596 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 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.4187 ( 6046 PWs) bands (ev): -13.5154 -13.5154 -13.5152 -13.5152 -13.4984 -13.4984 -13.4984 -13.4984 -10.5462 -10.5462 -10.5454 -10.5454 -10.5255 -10.5255 -10.5239 -10.5239 -10.5220 -10.5220 -10.5205 -10.5205 -4.5011 -4.5011 -4.4882 -4.4882 -4.4838 -4.4838 -4.4775 -4.4775 -4.4509 -4.4509 -4.4464 -4.4464 -4.4420 -4.4420 -4.4394 -4.4394 -3.6724 -3.6724 -3.6611 -3.6611 -3.6490 -3.6490 -3.6466 -3.6466 -3.6314 -3.6314 -3.6303 -3.6303 -3.5887 -3.5887 -3.5855 -3.5855 -3.5688 -3.5688 -3.5684 -3.5684 -3.5561 -3.5561 -3.5546 -3.5546 -0.0551 -0.0551 -0.0514 -0.0514 3.9418 3.9418 3.9602 3.9602 5.3357 5.3357 5.3454 5.3454 8.5199 8.5199 8.6306 8.6306 10.0145 10.0145 10.1200 10.1200 11.2584 11.2584 11.2850 11.2850 11.9351 11.9351 11.9509 11.9509 12.9941 12.9941 12.9976 12.9976 14.1420 14.1420 14.1638 14.1638 14.8861 14.8931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6033 PWs) bands (ev): -13.5154 -13.5154 -13.5152 -13.5152 -13.4989 -13.4989 -13.4989 -13.4989 -10.5464 -10.5464 -10.5455 -10.5455 -10.5286 -10.5286 -10.5247 -10.5247 -10.5229 -10.5229 -10.5196 -10.5196 -4.5074 -4.5074 -4.4932 -4.4932 -4.4843 -4.4843 -4.4817 -4.4817 -4.4722 -4.4722 -4.4508 -4.4508 -4.4451 -4.4451 -4.4336 -4.4336 -3.6782 -3.6782 -3.6714 -3.6714 -3.6691 -3.6691 -3.6562 -3.6562 -3.6306 -3.6306 -3.6303 -3.6303 -3.6163 -3.6163 -3.6024 -3.6024 -3.5697 -3.5697 -3.5544 -3.5544 -3.5058 -3.5058 -3.4862 -3.4862 -0.0254 -0.0254 -0.0244 -0.0244 3.5531 3.5531 4.9613 4.9613 5.2067 5.2067 7.0028 7.0028 7.3757 7.3757 7.5203 7.5203 7.6642 7.6642 9.9568 9.9568 10.2076 10.2076 10.4825 10.4825 12.4732 12.4732 12.5453 12.5453 13.4757 13.4757 14.1399 14.1399 14.4554 14.4554 15.9317 15.9318 16.0221 16.0221 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 0.9190 0.9190 0.0000 0.0000 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 0.2093 ( 6042 PWs) bands (ev): -13.5154 -13.5154 -13.5152 -13.5152 -13.4986 -13.4986 -13.4986 -13.4986 -10.5464 -10.5464 -10.5454 -10.5454 -10.5273 -10.5273 -10.5239 -10.5239 -10.5229 -10.5229 -10.5198 -10.5198 -4.5053 -4.5053 -4.4852 -4.4852 -4.4850 -4.4850 -4.4803 -4.4803 -4.4649 -4.4649 -4.4511 -4.4511 -4.4412 -4.4412 -4.4347 -4.4347 -3.6800 -3.6800 -3.6628 -3.6628 -3.6552 -3.6552 -3.6509 -3.6509 -3.6306 -3.6306 -3.6291 -3.6291 -3.6164 -3.6164 -3.5994 -3.5994 -3.5673 -3.5673 -3.5579 -3.5579 -3.5260 -3.5260 -3.5179 -3.5179 -0.0036 -0.0036 -0.0003 -0.0003 3.7844 3.7844 4.4889 4.4889 4.6731 4.6731 5.6712 5.6712 8.4469 8.4469 8.5146 8.5146 9.2334 9.2334 10.1332 10.1332 10.5112 10.5112 10.7731 10.7731 11.7050 11.7050 12.1824 12.1824 12.4205 12.4205 14.4253 14.4253 14.4879 14.4879 15.3404 15.3404 15.4095 15.4095 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 0.5790 0.5790 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.4187 ( 6036 PWs) bands (ev): -13.5154 -13.5154 -13.5151 -13.5151 -13.4984 -13.4984 -13.4983 -13.4983 -10.5464 -10.5464 -10.5452 -10.5452 -10.5259 -10.5259 -10.5231 -10.5231 -10.5228 -10.5228 -10.5202 -10.5202 -4.5030 -4.5030 -4.4860 -4.4860 -4.4847 -4.4847 -4.4756 -4.4756 -4.4511 -4.4511 -4.4457 -4.4457 -4.4427 -4.4427 -4.4375 -4.4375 -3.6765 -3.6765 -3.6564 -3.6564 -3.6462 -3.6462 -3.6450 -3.6450 -3.6297 -3.6297 -3.6290 -3.6290 -3.5876 -3.5876 -3.5855 -3.5855 -3.5704 -3.5704 -3.5700 -3.5700 -3.5603 -3.5603 -3.5596 -3.5596 0.0192 0.0192 0.0249 0.0249 4.1511 4.1511 4.2596 4.2596 4.4718 4.4718 4.5756 4.5756 9.4751 9.4751 9.7935 9.7935 10.4937 10.4937 10.5568 10.5568 10.5729 10.5729 10.9940 10.9940 11.6039 11.6039 11.6798 11.6798 12.4320 12.4320 12.5288 12.5288 13.1793 13.1793 13.1816 13.1816 15.7982 15.7983 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 0.8332 0.8332 0.0459 0.0459 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5155 ev ! total energy = -870.24457460 Ry Harris-Foulkes estimate = -870.24457460 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -243.18785923 Ry hartree contribution = 184.54879975 Ry xc contribution = -249.17518498 Ry ewald contribution = -562.43017114 Ry smearing contrib. (-TS) = -0.00015901 Ry convergence has been achieved in 8 iterations Writing output data file In2Bi.save init_run : 2.16s CPU 2.29s WALL ( 1 calls) electrons : 57.71s CPU 59.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 48.07s CPU 48.68s WALL ( 9 calls) sum_band : 8.19s CPU 8.93s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 1.40s CPU 2.23s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.14s WALL ( 399 calls) cegterg : 45.80s CPU 46.38s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.34s WALL ( 189 calls) addusdens : 0.97s CPU 1.68s WALL ( 9 calls) Called by *egterg: h_psi : 28.08s CPU 28.45s WALL ( 756 calls) s_psi : 2.38s CPU 2.33s WALL ( 756 calls) g_psi : 0.07s CPU 0.07s WALL ( 546 calls) cdiaghg : 11.11s CPU 11.20s WALL ( 714 calls) cegterg:over : 2.10s CPU 2.11s WALL ( 546 calls) cegterg:upda : 1.42s CPU 1.49s WALL ( 546 calls) cegterg:last : 0.54s CPU 0.59s WALL ( 189 calls) cdiaghg:chol : 0.67s CPU 0.68s WALL ( 714 calls) cdiaghg:inve : 0.45s CPU 0.48s WALL ( 714 calls) cdiaghg:para : 0.97s CPU 0.87s WALL ( 1428 calls) Called by h_psi: h_psi:vloc : 23.04s CPU 23.43s WALL ( 756 calls) h_psi:vnl : 4.96s CPU 4.92s WALL ( 756 calls) add_vuspsi : 2.68s CPU 2.72s WALL ( 756 calls) General routines calbec : 3.03s CPU 2.99s WALL ( 945 calls) fft : 0.20s CPU 0.22s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 24.58s CPU 24.98s WALL ( 240676 calls) interpolate : 0.06s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 7.88s CPU 8.32s WALL ( 241021 calls) PWSCF : 1m 3.87s CPU 1m 7.41s WALL This run was terminated on: 14:26:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=