Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:32: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 37 10 1932 1256 194 Max 54 38 11 1936 1278 199 Sum 1615 1213 349 61875 40599 6339 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 = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 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: /home/autes/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: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Bi 5.00 208.98040 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 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: 61875 G-vectors FFT dimensions: ( 50, 50, 60) Smooth grid: 40599 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 326, 74) NL pseudopotentials 0.42 Mb ( 163, 168) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1933) G-vector shells 0.01 Mb ( 934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 326, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.38 Mb ( 168, 2, 74) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.98656, renormalised to 62.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 5.0 total cpu time spent up to now is 19.3 secs total energy = -582.95969249 Ry Harris-Foulkes estimate = -582.96592710 Ry estimated scf accuracy < 0.02434315 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.5 secs total energy = -582.95800847 Ry Harris-Foulkes estimate = -582.96058785 Ry estimated scf accuracy < 0.00857988 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 29.0 secs total energy = -582.95880784 Ry Harris-Foulkes estimate = -582.95895062 Ry estimated scf accuracy < 0.00087471 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.7 total cpu time spent up to now is 33.8 secs total energy = -582.95889819 Ry Harris-Foulkes estimate = -582.95888499 Ry estimated scf accuracy < 0.00005136 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.28E-08, avg # of iterations = 2.6 total cpu time spent up to now is 39.0 secs total energy = -582.95890258 Ry Harris-Foulkes estimate = -582.95890263 Ry estimated scf accuracy < 0.00000593 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.57E-09, avg # of iterations = 2.5 total cpu time spent up to now is 44.1 secs total energy = -582.95890340 Ry Harris-Foulkes estimate = -582.95890347 Ry estimated scf accuracy < 0.00000133 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs total energy = -582.95890355 Ry Harris-Foulkes estimate = -582.95890364 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 55.3 secs total energy = -582.95890359 Ry Harris-Foulkes estimate = -582.95890359 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.4 total cpu time spent up to now is 62.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5113 PWs) bands (ev): -6.2668 -6.2668 -6.2607 -6.2607 -6.2548 -6.2548 -6.2489 -6.2489 -6.2441 -6.2441 -6.2192 -6.2192 -6.2007 -6.2007 -6.1944 -6.1944 -5.4361 -5.4361 -5.4306 -5.4306 -5.4183 -5.4183 -5.4105 -5.4105 -5.4085 -5.4085 -5.3924 -5.3924 -5.3885 -5.3885 -5.3715 -5.3715 -5.3628 -5.3628 -5.2840 -5.2840 -5.2674 -5.2674 -5.2347 -5.2347 -2.9425 -2.9425 -1.3796 -1.3796 3.3591 3.3591 3.6883 3.6883 4.3519 4.3519 5.8966 5.8966 6.3252 6.3252 6.8263 6.8263 6.9286 6.9286 7.3865 7.3865 7.9684 7.9684 8.8337 8.8337 8.9410 8.9410 9.0850 9.0850 9.1473 9.1473 10.9113 10.9114 11.1837 11.1837 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 0.0013 0.0013 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 ( 5089 PWs) bands (ev): -6.2642 -6.2642 -6.2573 -6.2573 -6.2518 -6.2518 -6.2500 -6.2500 -6.2326 -6.2326 -6.2150 -6.2150 -6.1995 -6.1995 -6.1975 -6.1975 -5.4398 -5.4398 -5.4393 -5.4393 -5.4273 -5.4273 -5.4219 -5.4219 -5.3909 -5.3909 -5.3885 -5.3885 -5.3703 -5.3703 -5.3588 -5.3588 -5.3471 -5.3471 -5.2920 -5.2920 -5.2842 -5.2842 -5.2624 -5.2624 -2.7771 -2.7771 -1.6962 -1.6962 3.1394 3.1394 3.5618 3.5618 5.3928 5.3928 6.0365 6.0365 6.1002 6.1002 6.7281 6.7281 7.0262 7.0262 7.5721 7.5721 7.6010 7.6010 8.1906 8.1906 8.6930 8.6930 9.5358 9.5358 9.7139 9.7139 9.8003 9.8003 11.0797 11.0797 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 0.9750 0.9750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4187 ( 5090 PWs) bands (ev): -6.2581 -6.2581 -6.2581 -6.2581 -6.2516 -6.2516 -6.2516 -6.2516 -6.2075 -6.2075 -6.2075 -6.2075 -6.2058 -6.2058 -6.2058 -6.2058 -5.4441 -5.4441 -5.4441 -5.4441 -5.4275 -5.4275 -5.4275 -5.4275 -5.3894 -5.3894 -5.3894 -5.3894 -5.3248 -5.3248 -5.3248 -5.3248 -5.3231 -5.3231 -5.3231 -5.3231 -5.3111 -5.3111 -5.3111 -5.3111 -2.3070 -2.3070 -2.3070 -2.3070 3.2568 3.2568 3.2568 3.2568 6.0891 6.0891 6.0891 6.0891 6.4787 6.4787 6.4787 6.4787 7.5240 7.5240 7.5240 7.5240 8.1635 8.1635 8.1635 8.1635 8.5435 8.5435 8.5435 8.5435 8.6911 8.6911 8.6911 8.6911 12.3860 12.3860 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 0.9782 0.9782 0.9782 0.9782 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5100 PWs) bands (ev): -6.2700 -6.2700 -6.2557 -6.2557 -6.2546 -6.2546 -6.2491 -6.2491 -6.2437 -6.2437 -6.2177 -6.2177 -6.1996 -6.1996 -6.1963 -6.1963 -5.4375 -5.4375 -5.4269 -5.4269 -5.4176 -5.4176 -5.4166 -5.4166 -5.4108 -5.4108 -5.3915 -5.3915 -5.3822 -5.3822 -5.3813 -5.3813 -5.3499 -5.3499 -5.2896 -5.2896 -5.2684 -5.2684 -5.2371 -5.2371 -2.8047 -2.8047 -1.3702 -1.3702 3.1845 3.1845 3.5288 3.5288 3.8970 3.8970 5.5413 5.5413 5.9077 5.9077 6.4928 6.4928 7.3736 7.3736 7.8252 7.8252 8.2562 8.2562 8.4137 8.4137 8.8200 8.8200 9.0358 9.0358 10.0823 10.0823 10.7909 10.7909 11.6837 11.6837 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2093 ( 5098 PWs) bands (ev): -6.2665 -6.2665 -6.2559 -6.2559 -6.2516 -6.2516 -6.2468 -6.2468 -6.2325 -6.2325 -6.2143 -6.2143 -6.2004 -6.2004 -6.1972 -6.1972 -5.4381 -5.4381 -5.4371 -5.4371 -5.4250 -5.4250 -5.4195 -5.4195 -5.3904 -5.3904 -5.3895 -5.3895 -5.3804 -5.3804 -5.3583 -5.3583 -5.3407 -5.3407 -5.2971 -5.2971 -5.2854 -5.2854 -5.2654 -5.2654 -2.6469 -2.6469 -1.6468 -1.6468 2.9334 2.9334 3.1824 3.1824 5.0218 5.0218 5.4990 5.4990 5.8067 5.8067 6.4930 6.4930 6.9749 6.9749 7.4423 7.4423 8.1816 8.1816 8.9512 8.9512 9.2846 9.2846 9.8112 9.8112 10.2936 10.2936 10.4413 10.4414 11.1456 11.1460 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 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 ( 5094 PWs) bands (ev): -6.2601 -6.2601 -6.2601 -6.2601 -6.2480 -6.2480 -6.2480 -6.2480 -6.2094 -6.2094 -6.2094 -6.2094 -6.2039 -6.2039 -6.2039 -6.2039 -5.4406 -5.4406 -5.4406 -5.4406 -5.4239 -5.4239 -5.4239 -5.4239 -5.3900 -5.3900 -5.3900 -5.3900 -5.3360 -5.3360 -5.3360 -5.3360 -5.3203 -5.3203 -5.3203 -5.3203 -5.3117 -5.3117 -5.3117 -5.3117 -2.2043 -2.2043 -2.2043 -2.2043 2.9435 2.9435 2.9435 2.9435 5.4159 5.4159 5.4159 5.4159 6.2688 6.2688 6.2688 6.2688 7.3253 7.3253 7.3253 7.3253 8.4652 8.4652 8.4652 8.4652 9.4593 9.4593 9.4593 9.4593 10.1516 10.1516 10.1516 10.1516 11.9653 11.9653 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 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 ( 5088 PWs) bands (ev): -6.2699 -6.2699 -6.2582 -6.2582 -6.2506 -6.2506 -6.2468 -6.2468 -6.2423 -6.2423 -6.2153 -6.2153 -6.2039 -6.2039 -6.1941 -6.1941 -5.4417 -5.4417 -5.4305 -5.4305 -5.4232 -5.4232 -5.4182 -5.4182 -5.4015 -5.4015 -5.3890 -5.3890 -5.3858 -5.3858 -5.3727 -5.3727 -5.3430 -5.3430 -5.3041 -5.3041 -5.2669 -5.2669 -5.2418 -5.2418 -2.4336 -2.4336 -1.4330 -1.4330 2.2628 2.2628 3.4485 3.4485 4.1680 4.1680 4.8395 4.8395 5.0495 5.0495 6.3764 6.3764 6.9610 6.9610 7.3497 7.3497 8.1319 8.1319 8.6345 8.6345 10.3369 10.3369 10.4534 10.4534 10.5758 10.5758 12.3402 12.3402 12.7558 12.7559 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 0.9997 0.9997 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 ( 5084 PWs) bands (ev): -6.2663 -6.2663 -6.2568 -6.2568 -6.2496 -6.2496 -6.2429 -6.2429 -6.2319 -6.2319 -6.2123 -6.2123 -6.2041 -6.2041 -6.1946 -6.1946 -5.4378 -5.4378 -5.4332 -5.4332 -5.4190 -5.4190 -5.4151 -5.4151 -5.3970 -5.3970 -5.3882 -5.3882 -5.3841 -5.3841 -5.3594 -5.3594 -5.3365 -5.3365 -5.3110 -5.3110 -5.2844 -5.2844 -5.2714 -5.2714 -2.3054 -2.3054 -1.5907 -1.5907 2.1969 2.1969 2.8207 2.8207 4.3724 4.3724 5.1311 5.1311 5.2454 5.2454 6.1852 6.1852 6.7694 6.7694 7.9942 7.9942 8.5426 8.5426 9.5556 9.5556 10.1158 10.1158 10.5084 10.5084 11.1973 11.1973 11.6841 11.6841 12.1871 12.1871 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 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 ( 5080 PWs) bands (ev): -6.2604 -6.2604 -6.2604 -6.2604 -6.2450 -6.2450 -6.2450 -6.2450 -6.2100 -6.2100 -6.2100 -6.2100 -6.2025 -6.2025 -6.2025 -6.2025 -5.4330 -5.4330 -5.4330 -5.4330 -5.4163 -5.4163 -5.4163 -5.4163 -5.3922 -5.3922 -5.3922 -5.3922 -5.3480 -5.3480 -5.3480 -5.3480 -5.3248 -5.3248 -5.3248 -5.3248 -5.3138 -5.3138 -5.3138 -5.3138 -1.9654 -1.9654 -1.9654 -1.9654 2.3170 2.3170 2.3170 2.3170 4.5724 4.5724 4.5724 4.5724 5.8603 5.8603 5.8603 5.8603 7.9029 7.9029 7.9029 7.9029 9.5005 9.5005 9.5005 9.5005 10.6591 10.6591 10.6591 10.6591 11.0297 11.0297 11.0297 11.0297 12.1866 12.1866 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 0.0000 0.0000 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 ( 5080 PWs) bands (ev): -6.2698 -6.2698 -6.2541 -6.2541 -6.2541 -6.2541 -6.2456 -6.2456 -6.2408 -6.2408 -6.2146 -6.2146 -6.2066 -6.2066 -6.1923 -6.1923 -5.4451 -5.4451 -5.4360 -5.4360 -5.4241 -5.4241 -5.4174 -5.4174 -5.3907 -5.3907 -5.3899 -5.3899 -5.3837 -5.3837 -5.3704 -5.3704 -5.3460 -5.3460 -5.3116 -5.3116 -5.2645 -5.2645 -5.2440 -5.2440 -2.1103 -2.1103 -1.6001 -1.6001 1.8755 1.8755 3.3820 3.3820 4.4275 4.4275 4.6771 4.6771 5.1067 5.1067 5.3201 5.3201 6.9184 6.9184 7.0704 7.0704 7.9828 7.9828 10.3096 10.3096 10.3173 10.3173 10.7276 10.7276 11.8693 11.8693 12.3674 12.3674 12.5801 12.5801 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 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 ( 5086 PWs) bands (ev): -6.2660 -6.2660 -6.2553 -6.2553 -6.2492 -6.2492 -6.2427 -6.2427 -6.2314 -6.2314 -6.2116 -6.2116 -6.2056 -6.2056 -6.1933 -6.1933 -5.4360 -5.4360 -5.4334 -5.4334 -5.4231 -5.4231 -5.4101 -5.4101 -5.3950 -5.3950 -5.3880 -5.3880 -5.3824 -5.3824 -5.3606 -5.3606 -5.3382 -5.3382 -5.3188 -5.3188 -5.2826 -5.2826 -5.2747 -5.2747 -2.0244 -2.0244 -1.6525 -1.6525 1.8266 1.8266 2.6796 2.6796 4.0163 4.0163 5.0081 5.0081 5.1028 5.1028 6.4051 6.4051 6.6004 6.6004 7.3501 7.3501 9.1833 9.1833 10.2735 10.2735 10.9137 10.9137 11.1820 11.1820 11.3990 11.3990 12.3362 12.3363 12.5696 12.5699 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 0.0000 0.0000 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 ( 5052 PWs) bands (ev): -6.2596 -6.2596 -6.2596 -6.2596 -6.2447 -6.2447 -6.2447 -6.2447 -6.2097 -6.2097 -6.2097 -6.2097 -6.2020 -6.2020 -6.2020 -6.2020 -5.4268 -5.4268 -5.4268 -5.4268 -5.4163 -5.4163 -5.4163 -5.4163 -5.3925 -5.3925 -5.3925 -5.3925 -5.3504 -5.3504 -5.3504 -5.3504 -5.3300 -5.3300 -5.3300 -5.3300 -5.3152 -5.3152 -5.3152 -5.3152 -1.8223 -1.8223 -1.8223 -1.8223 1.9869 1.9869 1.9869 1.9869 4.2951 4.2951 4.2951 4.2951 5.6823 5.6823 5.6823 5.6823 8.4828 8.4828 8.4828 8.4828 9.5958 9.5958 9.5958 9.5958 11.0169 11.0169 11.0169 11.0169 11.7376 11.7376 11.7376 11.7377 12.4002 12.4003 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 0.0000 0.0000 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 ( 5103 PWs) bands (ev): -6.2700 -6.2700 -6.2584 -6.2584 -6.2517 -6.2517 -6.2458 -6.2458 -6.2433 -6.2433 -6.2154 -6.2154 -6.2020 -6.2020 -6.1958 -6.1958 -5.4382 -5.4382 -5.4285 -5.4285 -5.4257 -5.4257 -5.4157 -5.4157 -5.4057 -5.4057 -5.3959 -5.3959 -5.3810 -5.3810 -5.3738 -5.3738 -5.3429 -5.3429 -5.2992 -5.2992 -5.2687 -5.2687 -5.2407 -5.2407 -2.5467 -2.5467 -1.3953 -1.3953 2.5830 2.5830 3.2774 3.2774 3.9812 3.9812 4.6908 4.6908 6.1304 6.1304 6.5508 6.5508 7.1584 7.1584 7.2312 7.2312 7.3599 7.3599 9.0243 9.0243 9.3756 9.3756 10.5579 10.5579 11.0599 11.0599 11.2077 11.2077 12.1872 12.1872 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 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 ( 5084 PWs) bands (ev): -6.2670 -6.2670 -6.2563 -6.2563 -6.2502 -6.2502 -6.2435 -6.2435 -6.2319 -6.2319 -6.2128 -6.2128 -6.2025 -6.2025 -6.1960 -6.1960 -5.4393 -5.4393 -5.4311 -5.4311 -5.4214 -5.4214 -5.4159 -5.4159 -5.3954 -5.3954 -5.3928 -5.3928 -5.3811 -5.3811 -5.3590 -5.3590 -5.3365 -5.3365 -5.3054 -5.3054 -5.2867 -5.2867 -5.2699 -5.2699 -2.4077 -2.4077 -1.5921 -1.5921 2.6054 2.6054 2.6981 2.6981 4.2746 4.2746 4.9221 4.9221 5.7524 5.7524 6.7311 6.7311 6.8904 6.8904 7.8043 7.8043 8.4285 8.4285 8.8181 8.8181 9.7199 9.7199 10.5868 10.5868 10.7949 10.7949 11.5734 11.5734 12.0695 12.0696 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 0.0040 0.0040 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 ( 5080 PWs) bands (ev): -6.2640 -6.2640 -6.2570 -6.2570 -6.2462 -6.2462 -6.2449 -6.2449 -6.2121 -6.2121 -6.2073 -6.2073 -6.2037 -6.2037 -6.2023 -6.2023 -5.4372 -5.4372 -5.4341 -5.4341 -5.4182 -5.4182 -5.4158 -5.4158 -5.3925 -5.3925 -5.3921 -5.3921 -5.3467 -5.3467 -5.3424 -5.3424 -5.3243 -5.3243 -5.3219 -5.3219 -5.3165 -5.3165 -5.3115 -5.3115 -2.0316 -2.0316 -2.0297 -2.0297 2.5384 2.5384 2.5459 2.5459 4.3481 4.3481 4.3655 4.3655 6.5789 6.5789 6.8655 6.8655 7.3234 7.3234 7.6738 7.6738 8.6437 8.6437 8.7291 8.7291 10.6420 10.6420 10.6533 10.6533 11.4259 11.4259 11.4349 11.4350 11.8425 11.8426 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 0.9993 0.9993 0.7335 0.7335 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 ( 5074 PWs) bands (ev): -6.2697 -6.2697 -6.2575 -6.2575 -6.2517 -6.2517 -6.2442 -6.2442 -6.2413 -6.2413 -6.2132 -6.2132 -6.2058 -6.2058 -6.1944 -6.1944 -5.4406 -5.4406 -5.4355 -5.4355 -5.4292 -5.4292 -5.4144 -5.4144 -5.3994 -5.3994 -5.3948 -5.3948 -5.3795 -5.3795 -5.3688 -5.3688 -5.3396 -5.3396 -5.3107 -5.3107 -5.2667 -5.2667 -5.2448 -5.2448 -2.1372 -2.1372 -1.5569 -1.5569 1.9530 1.9530 3.2207 3.2207 3.8028 3.8028 4.7614 4.7614 5.6844 5.6844 6.0582 6.0582 6.4572 6.4572 6.8688 6.8688 8.5348 8.5348 9.1190 9.1190 10.6458 10.6458 11.1429 11.1429 11.2612 11.2612 12.2345 12.2345 13.0341 13.0341 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 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 ( 5071 PWs) bands (ev): -6.2674 -6.2674 -6.2544 -6.2544 -6.2490 -6.2490 -6.2434 -6.2434 -6.2301 -6.2301 -6.2117 -6.2117 -6.2038 -6.2038 -6.1950 -6.1950 -5.4397 -5.4397 -5.4293 -5.4293 -5.4209 -5.4209 -5.4095 -5.4095 -5.3989 -5.3989 -5.3940 -5.3940 -5.3781 -5.3781 -5.3612 -5.3612 -5.3345 -5.3345 -5.3162 -5.3162 -5.2858 -5.2858 -5.2755 -5.2755 -2.0459 -2.0459 -1.6255 -1.6255 2.0124 2.0124 2.6872 2.6872 3.3993 3.3993 4.4920 4.4920 5.9382 5.9382 6.5965 6.5965 7.2228 7.2228 7.8962 7.8962 8.6898 8.6898 9.0392 9.0392 10.2812 10.2812 11.0806 11.0806 11.6995 11.6995 12.0582 12.0582 12.4493 12.4494 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 0.9802 0.9802 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 ( 5066 PWs) bands (ev): -6.2653 -6.2653 -6.2537 -6.2537 -6.2474 -6.2474 -6.2424 -6.2424 -6.2118 -6.2118 -6.2074 -6.2074 -6.2031 -6.2031 -6.2005 -6.2005 -5.4360 -5.4360 -5.4246 -5.4246 -5.4118 -5.4118 -5.4102 -5.4102 -5.3957 -5.3957 -5.3939 -5.3939 -5.3496 -5.3496 -5.3465 -5.3465 -5.3303 -5.3303 -5.3302 -5.3302 -5.3177 -5.3177 -5.3167 -5.3167 -1.8272 -1.8272 -1.8233 -1.8233 2.1759 2.1759 2.1944 2.1944 3.5633 3.5633 3.5728 3.5728 6.7517 6.7517 6.8612 6.8612 8.2490 8.2490 8.3530 8.3530 9.4889 9.4889 9.5168 9.5168 10.1603 10.1603 10.1765 10.1765 11.2293 11.2293 11.2337 11.2337 12.3837 12.3853 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 0.0000 0.0000 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 ( 5070 PWs) bands (ev): -6.2706 -6.2706 -6.2558 -6.2558 -6.2499 -6.2499 -6.2476 -6.2476 -6.2384 -6.2384 -6.2115 -6.2115 -6.2060 -6.2060 -6.1962 -6.1962 -5.4404 -5.4404 -5.4346 -5.4346 -5.4308 -5.4308 -5.4189 -5.4189 -5.3971 -5.3971 -5.3964 -5.3964 -5.3797 -5.3797 -5.3677 -5.3677 -5.3316 -5.3316 -5.3159 -5.3159 -5.2672 -5.2672 -5.2470 -5.2470 -1.7968 -1.7968 -1.7959 -1.7959 1.7868 1.7868 3.1865 3.1865 3.4310 3.4310 5.2400 5.2400 5.6031 5.6031 5.7535 5.7535 5.8965 5.8965 8.1875 8.1875 8.4355 8.4355 8.7113 8.7113 10.7023 10.7023 10.7795 10.7795 11.7007 11.7007 12.3791 12.3791 12.6941 12.6941 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 0.9107 0.9107 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 ( 5085 PWs) bands (ev): -6.2688 -6.2688 -6.2508 -6.2508 -6.2496 -6.2496 -6.2450 -6.2450 -6.2281 -6.2281 -6.2117 -6.2117 -6.2021 -6.2021 -6.1966 -6.1966 -5.4429 -5.4429 -5.4249 -5.4249 -5.4183 -5.4183 -5.4137 -5.4137 -5.3968 -5.3968 -5.3945 -5.3945 -5.3789 -5.3789 -5.3630 -5.3630 -5.3291 -5.3291 -5.3193 -5.3193 -5.2874 -5.2874 -5.2788 -5.2788 -1.7755 -1.7755 -1.7722 -1.7722 2.0171 2.0171 2.7182 2.7182 2.9027 2.9027 3.9017 3.9017 6.6786 6.6786 6.7458 6.7458 7.4666 7.4666 8.3643 8.3643 8.7395 8.7395 9.0031 9.0031 9.9330 9.9330 10.4106 10.4106 10.6525 10.6525 12.6668 12.6669 12.7292 12.7292 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 0.5622 0.5622 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 ( 5082 PWs) bands (ev): -6.2670 -6.2670 -6.2505 -6.2505 -6.2494 -6.2494 -6.2409 -6.2409 -6.2116 -6.2116 -6.2069 -6.2069 -6.2042 -6.2042 -6.1984 -6.1984 -5.4400 -5.4400 -5.4192 -5.4192 -5.4095 -5.4095 -5.4081 -5.4081 -5.3959 -5.3959 -5.3931 -5.3931 -5.3487 -5.3487 -5.3462 -5.3462 -5.3320 -5.3320 -5.3318 -5.3318 -5.3222 -5.3222 -5.3212 -5.3212 -1.7531 -1.7531 -1.7472 -1.7472 2.3829 2.3829 2.4915 2.4915 2.7032 2.7032 2.8068 2.8068 7.7133 7.7133 8.0319 8.0319 8.7104 8.7104 8.7738 8.7738 8.8077 8.8077 9.2293 9.2293 9.8403 9.8403 9.9162 9.9162 10.6627 10.6627 10.7599 10.7600 11.4149 11.4157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9157 0.9157 0.0934 0.0934 0.0085 0.0085 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 8.7429 ev ! total energy = -582.95890360 Ry Harris-Foulkes estimate = -582.95890360 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.97979571 Ry hartree contribution = 142.28740728 Ry xc contribution = -190.10910465 Ry ewald contribution = -344.15725206 Ry smearing contrib. (-TS) = -0.00015846 Ry convergence has been achieved in 9 iterations Writing output data file In2Bi.save init_run : 2.41s CPU 2.94s WALL ( 1 calls) electrons : 56.02s CPU 57.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.97s WALL ( 1 calls) potinit : 0.07s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 47.39s CPU 48.42s WALL ( 10 calls) sum_band : 7.23s CPU 7.32s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.12s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.05s CPU 0.09s WALL ( 10 calls) newd : 1.32s CPU 1.33s WALL ( 10 calls) mix_rho : 0.07s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 441 calls) cegterg : 45.69s CPU 46.70s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.56s WALL ( 210 calls) addusdens : 0.43s CPU 0.43s WALL ( 10 calls) Called by *egterg: h_psi : 31.07s CPU 31.72s WALL ( 776 calls) s_psi : 2.61s CPU 2.61s WALL ( 776 calls) g_psi : 0.04s CPU 0.05s WALL ( 545 calls) cdiaghg : 8.79s CPU 8.61s WALL ( 734 calls) cegterg:over : 1.94s CPU 1.80s WALL ( 545 calls) cegterg:upda : 0.65s CPU 0.88s WALL ( 545 calls) cegterg:last : 0.39s CPU 0.48s WALL ( 210 calls) Called by h_psi: h_psi:vloc : 27.59s CPU 28.03s WALL ( 776 calls) h_psi:vnl : 3.46s CPU 3.63s WALL ( 776 calls) add_vuspsi : 1.71s CPU 1.95s WALL ( 776 calls) General routines calbec : 2.40s CPU 2.26s WALL ( 986 calls) fft : 0.19s CPU 0.27s WALL ( 304 calls) ffts : 0.04s CPU 0.05s WALL ( 80 calls) fftw : 32.48s CPU 32.14s WALL ( 194680 calls) interpolate : 0.08s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 28.49s CPU 20.24s WALL ( 195064 calls) PWSCF : 1m 1.87s CPU 1m 6.11s WALL This run was terminated on: 14:33: 6 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=