Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:49:17 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 69 35 10 3479 1245 192 Max 70 36 11 3484 1265 197 Sum 2503 1261 367 125301 45305 6983 bravais-lattice index = 14 lattice parameter (alat) = 9.4864 a.u. unit-cell volume = 920.4805 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.486424 celldm(2)= 1.000000 celldm(3)= 1.245020 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 1.245020 ) 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 0.803200 ) 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2008000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4016000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2008000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.4016000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2008000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.4016000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2008000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4016000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2008000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4016000), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2008000), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.4016000), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2008000), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4016000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.2008000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.2008000), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.2008000), wk = 0.0833333 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 = 0.0416667 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 = 0.0416667 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 = 0.0833333 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 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 125301 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 45305 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 334, 84) NL pseudopotentials 0.52 Mb ( 167, 204) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3481) G-vector shells 0.01 Mb ( 1679) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 334, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 69.98389, renormalised to 70.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 60.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 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 = 7.77E-05, avg # of iterations = 5.6 total cpu time spent up to now is 19.0 secs total energy = -672.03032419 Ry Harris-Foulkes estimate = -672.09125201 Ry estimated scf accuracy < 0.10167520 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 5.2 total cpu time spent up to now is 26.5 secs total energy = -672.03509111 Ry Harris-Foulkes estimate = -672.07409405 Ry estimated scf accuracy < 0.06907335 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-05, avg # of iterations = 7.9 total cpu time spent up to now is 34.9 secs total energy = -672.04164679 Ry Harris-Foulkes estimate = -672.07777743 Ry estimated scf accuracy < 0.13210577 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-05, avg # of iterations = 5.0 total cpu time spent up to now is 40.7 secs total energy = -672.05415559 Ry Harris-Foulkes estimate = -672.05538793 Ry estimated scf accuracy < 0.00371081 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 8.0 total cpu time spent up to now is 52.2 secs total energy = -672.06003723 Ry Harris-Foulkes estimate = -672.06202346 Ry estimated scf accuracy < 0.01458894 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 1.1 total cpu time spent up to now is 56.6 secs total energy = -672.05979310 Ry Harris-Foulkes estimate = -672.06042757 Ry estimated scf accuracy < 0.00850328 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 5.0 total cpu time spent up to now is 62.5 secs total energy = -672.05989817 Ry Harris-Foulkes estimate = -672.06023431 Ry estimated scf accuracy < 0.00306497 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-06, avg # of iterations = 3.5 total cpu time spent up to now is 67.7 secs total energy = -672.05990208 Ry Harris-Foulkes estimate = -672.06000899 Ry estimated scf accuracy < 0.00130800 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 7.5 total cpu time spent up to now is 75.9 secs total energy = -672.06005273 Ry Harris-Foulkes estimate = -672.06005445 Ry estimated scf accuracy < 0.00020227 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 5.0 total cpu time spent up to now is 81.9 secs total energy = -672.06006662 Ry Harris-Foulkes estimate = -672.06007471 Ry estimated scf accuracy < 0.00011926 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 1.5 total cpu time spent up to now is 86.4 secs total energy = -672.06005753 Ry Harris-Foulkes estimate = -672.06006857 Ry estimated scf accuracy < 0.00007898 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 4.9 total cpu time spent up to now is 92.0 secs total energy = -672.06006162 Ry Harris-Foulkes estimate = -672.06006230 Ry estimated scf accuracy < 0.00002027 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 6.2 total cpu time spent up to now is 98.7 secs total energy = -672.06006444 Ry Harris-Foulkes estimate = -672.06006496 Ry estimated scf accuracy < 0.00000571 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 5.6 total cpu time spent up to now is 104.8 secs total energy = -672.06006513 Ry Harris-Foulkes estimate = -672.06006500 Ry estimated scf accuracy < 0.00000217 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 3.6 total cpu time spent up to now is 110.0 secs total energy = -672.06006466 Ry Harris-Foulkes estimate = -672.06006531 Ry estimated scf accuracy < 0.00000305 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 4.6 total cpu time spent up to now is 115.6 secs total energy = -672.06006470 Ry Harris-Foulkes estimate = -672.06006486 Ry estimated scf accuracy < 0.00000052 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-10, avg # of iterations = 6.7 total cpu time spent up to now is 123.8 secs total energy = -672.06006492 Ry Harris-Foulkes estimate = -672.06006496 Ry estimated scf accuracy < 0.00000024 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 1.5 total cpu time spent up to now is 128.3 secs total energy = -672.06006492 Ry Harris-Foulkes estimate = -672.06006493 Ry estimated scf accuracy < 0.00000008 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 5.8 total cpu time spent up to now is 135.0 secs total energy = -672.06006493 Ry Harris-Foulkes estimate = -672.06006494 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-11, avg # of iterations = 1.2 total cpu time spent up to now is 139.4 secs total energy = -672.06006493 Ry Harris-Foulkes estimate = -672.06006494 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 3.6 total cpu time spent up to now is 144.7 secs total energy = -672.06006493 Ry Harris-Foulkes estimate = -672.06006493 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 5.2 total cpu time spent up to now is 150.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5667 PWs) bands (ev): -38.8039 -38.8039 -38.7897 -38.7897 -38.7347 -38.7347 -38.7144 -38.7144 -17.8131 -17.8131 -17.7789 -17.7789 -17.7454 -17.7454 -17.6367 -17.6367 -17.3495 -17.3495 -17.2831 -17.2831 -17.2693 -17.2693 -17.2648 -17.2648 -17.2591 -17.2591 -17.1928 -17.1928 -17.1544 -17.1544 -17.0431 -17.0431 -3.5071 -3.5071 -3.5025 -3.5025 -3.4904 -3.4904 -3.4811 -3.4811 -2.6653 -2.6653 -2.6566 -2.6566 -2.6526 -2.6526 -2.6519 -2.6519 -2.6437 -2.6437 -2.6038 -2.6038 3.3397 3.3397 5.9857 5.9857 8.0549 8.0549 9.0751 9.0751 9.1925 9.1925 10.1514 10.1514 10.2688 10.2688 10.3720 10.3720 10.7666 10.7666 10.7737 10.7737 10.8716 10.8716 10.8798 10.8798 12.6084 12.6084 12.6265 12.6265 12.7971 12.7971 13.0972 13.0972 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 0.9966 0.9966 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2008 ( 5679 PWs) bands (ev): -38.8014 -38.8014 -38.7913 -38.7913 -38.7322 -38.7322 -38.7178 -38.7178 -17.8101 -17.8101 -17.7899 -17.7899 -17.7176 -17.7176 -17.6458 -17.6458 -17.3414 -17.3414 -17.2954 -17.2954 -17.2779 -17.2779 -17.2635 -17.2635 -17.2294 -17.2294 -17.1846 -17.1846 -17.1585 -17.1585 -17.0793 -17.0793 -3.5011 -3.5011 -3.5011 -3.5011 -3.4918 -3.4918 -3.4819 -3.4819 -2.6636 -2.6636 -2.6595 -2.6595 -2.6480 -2.6480 -2.6449 -2.6449 -2.6396 -2.6396 -2.6100 -2.6100 3.5978 3.5978 5.3347 5.3347 8.6701 8.6701 9.1591 9.1591 9.2680 9.2680 9.8093 9.8093 9.9217 9.9217 10.4762 10.4762 10.9368 10.9368 10.9409 10.9409 10.9885 10.9885 10.9986 10.9986 12.2255 12.2255 12.7959 12.7959 12.8225 12.8225 12.8255 12.8255 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 0.7115 0.7115 0.6467 0.6467 0.0522 0.0522 0.0256 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4016 ( 5666 PWs) bands (ev): -38.7959 -38.7959 -38.7959 -38.7959 -38.7254 -38.7254 -38.7254 -38.7254 -17.8018 -17.8018 -17.8018 -17.8018 -17.6745 -17.6745 -17.6744 -17.6744 -17.3202 -17.3202 -17.3202 -17.3202 -17.2727 -17.2727 -17.2727 -17.2727 -17.1698 -17.1698 -17.1698 -17.1698 -17.1593 -17.1593 -17.1592 -17.1592 -3.4964 -3.4964 -3.4964 -3.4964 -3.4887 -3.4887 -3.4887 -3.4887 -2.6618 -2.6618 -2.6618 -2.6618 -2.6395 -2.6395 -2.6395 -2.6395 -2.6269 -2.6269 -2.6269 -2.6269 4.3256 4.3256 4.3256 4.3256 9.3818 9.3818 9.3819 9.3819 9.5110 9.5110 9.5110 9.5110 9.8181 9.8181 9.8181 9.8181 11.0559 11.0559 11.0560 11.0560 11.0573 11.0573 11.0573 11.0573 12.1870 12.1870 12.1870 12.1870 13.2692 13.2692 13.2692 13.2797 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 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5663 PWs) bands (ev): -38.8014 -38.8014 -38.7897 -38.7897 -38.7371 -38.7371 -38.7143 -38.7143 -17.8067 -17.8067 -17.7833 -17.7833 -17.7478 -17.7478 -17.6476 -17.6476 -17.3417 -17.3417 -17.2982 -17.2982 -17.2701 -17.2701 -17.2579 -17.2579 -17.2485 -17.2485 -17.1846 -17.1846 -17.1610 -17.1610 -17.0450 -17.0450 -3.5053 -3.5053 -3.5034 -3.5034 -3.4931 -3.4931 -3.4820 -3.4820 -2.6631 -2.6631 -2.6606 -2.6606 -2.6562 -2.6562 -2.6511 -2.6511 -2.6399 -2.6399 -2.6071 -2.6071 3.5725 3.5725 5.9610 5.9610 8.2391 8.2391 8.9678 8.9678 9.2749 9.2749 9.4040 9.4040 10.2405 10.2405 10.6184 10.6184 10.6382 10.6382 10.8720 10.8720 10.9144 10.9144 11.0134 11.0134 12.5037 12.5037 12.5203 12.5203 12.8936 12.8936 13.0723 13.0723 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 0.9966 0.9966 0.9278 0.9278 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2008 ( 5659 PWs) bands (ev): -38.7993 -38.7993 -38.7911 -38.7911 -38.7342 -38.7342 -38.7181 -38.7181 -17.8044 -17.8044 -17.7907 -17.7907 -17.7232 -17.7232 -17.6560 -17.6560 -17.3348 -17.3348 -17.3044 -17.3044 -17.2691 -17.2691 -17.2619 -17.2619 -17.2298 -17.2298 -17.1769 -17.1769 -17.1646 -17.1646 -17.0797 -17.0797 -3.5031 -3.5031 -3.4990 -3.4990 -3.4939 -3.4939 -3.4822 -3.4822 -2.6635 -2.6635 -2.6617 -2.6617 -2.6503 -2.6503 -2.6440 -2.6440 -2.6372 -2.6372 -2.6127 -2.6127 3.8241 3.8241 5.4496 5.4496 8.3321 8.3321 9.2261 9.2261 9.3244 9.3244 9.5180 9.5180 9.9396 9.9396 10.2910 10.2910 10.8184 10.8184 10.9493 10.9493 11.0966 11.0966 11.2952 11.2952 12.3460 12.3460 12.4814 12.4814 12.6671 12.6671 13.0143 13.0143 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 0.9999 0.9999 0.4967 0.4967 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 0.1925-0.4016 ( 5656 PWs) bands (ev): -38.7948 -38.7948 -38.7948 -38.7948 -38.7266 -38.7266 -38.7265 -38.7265 -17.7988 -17.7988 -17.7988 -17.7988 -17.6828 -17.6828 -17.6827 -17.6827 -17.3185 -17.3185 -17.3185 -17.3185 -17.2690 -17.2690 -17.2690 -17.2690 -17.1810 -17.1810 -17.1810 -17.1810 -17.1492 -17.1492 -17.1491 -17.1491 -3.4995 -3.4995 -3.4995 -3.4995 -3.4868 -3.4868 -3.4868 -3.4868 -2.6631 -2.6631 -2.6631 -2.6631 -2.6406 -2.6406 -2.6406 -2.6406 -2.6267 -2.6267 -2.6267 -2.6267 4.5256 4.5256 4.5256 4.5256 8.8057 8.8057 8.8057 8.8057 9.5564 9.5564 9.5564 9.5564 9.9934 9.9934 9.9934 9.9934 11.1083 11.1083 11.1084 11.1084 11.1371 11.1371 11.1371 11.1371 12.3574 12.3574 12.3574 12.3574 12.9561 12.9561 12.9562 12.9562 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 0.0000 0.0000 0.0000 0.0000 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 ( 5649 PWs) bands (ev): -38.7957 -38.7957 -38.7900 -38.7900 -38.7425 -38.7425 -38.7143 -38.7143 -17.7978 -17.7978 -17.7836 -17.7836 -17.7529 -17.7529 -17.6728 -17.6728 -17.3322 -17.3322 -17.2996 -17.2996 -17.2769 -17.2769 -17.2550 -17.2550 -17.2292 -17.2292 -17.1886 -17.1886 -17.1597 -17.1597 -17.0481 -17.0481 -3.5058 -3.5058 -3.5039 -3.5039 -3.4948 -3.4948 -3.4851 -3.4851 -2.6670 -2.6670 -2.6634 -2.6634 -2.6581 -2.6581 -2.6510 -2.6510 -2.6331 -2.6331 -2.6140 -2.6140 4.2156 4.2156 5.7830 5.7830 7.9976 7.9976 8.7596 8.7596 9.3188 9.3188 9.6215 9.6215 10.1629 10.1629 10.2976 10.2976 10.4322 10.4322 11.0403 11.0403 11.1390 11.1390 11.4460 11.4460 12.2238 12.2238 12.2448 12.2448 12.2884 12.2884 12.5865 12.5865 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 0.0012 0.0012 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 0.2008 ( 5665 PWs) bands (ev): -38.7946 -38.7946 -38.7906 -38.7906 -38.7387 -38.7387 -38.7187 -38.7187 -17.7959 -17.7959 -17.7864 -17.7864 -17.7343 -17.7343 -17.6791 -17.6791 -17.3256 -17.3256 -17.3045 -17.3045 -17.2733 -17.2733 -17.2587 -17.2587 -17.2173 -17.2173 -17.1810 -17.1810 -17.1629 -17.1629 -17.0808 -17.0808 -3.5058 -3.5058 -3.5030 -3.5030 -3.4916 -3.4916 -3.4837 -3.4837 -2.6679 -2.6679 -2.6637 -2.6637 -2.6525 -2.6525 -2.6446 -2.6446 -2.6326 -2.6326 -2.6174 -2.6174 4.4435 4.4435 5.6287 5.6287 7.7388 7.7388 8.4578 8.4578 9.6019 9.6019 9.7015 9.7015 10.0432 10.0432 10.1114 10.1114 10.6641 10.6641 11.0160 11.0160 11.3586 11.3586 11.6965 11.6965 11.8943 11.8943 12.2647 12.2647 12.3011 12.3011 12.6619 12.6619 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 0.0073 0.0073 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 0.3849-0.4016 ( 5650 PWs) bands (ev): -38.7923 -38.7923 -38.7923 -38.7923 -38.7290 -38.7290 -38.7289 -38.7289 -17.7912 -17.7912 -17.7912 -17.7912 -17.7007 -17.7007 -17.7006 -17.7006 -17.3128 -17.3128 -17.3128 -17.3128 -17.2685 -17.2685 -17.2685 -17.2685 -17.1830 -17.1830 -17.1830 -17.1830 -17.1451 -17.1451 -17.1451 -17.1451 -3.5042 -3.5042 -3.5042 -3.5042 -3.4849 -3.4849 -3.4849 -3.4849 -2.6661 -2.6661 -2.6661 -2.6661 -2.6427 -2.6427 -2.6427 -2.6427 -2.6261 -2.6261 -2.6261 -2.6261 5.0412 5.0412 5.0412 5.0412 7.9196 7.9196 7.9196 7.9196 9.7806 9.7806 9.7806 9.7806 9.9228 9.9228 9.9228 9.9228 11.1842 11.1842 11.1842 11.1842 11.2401 11.2401 11.2401 11.2401 12.1574 12.1574 12.1575 12.1575 12.6309 12.6309 12.6309 12.6309 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 0.0000 0.0000 0.0000 0.0000 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 ( 5672 PWs) bands (ev): -38.7918 -38.7918 -38.7906 -38.7906 -38.7456 -38.7456 -38.7143 -38.7143 -17.8002 -17.8002 -17.7725 -17.7725 -17.7564 -17.7564 -17.6888 -17.6888 -17.3325 -17.3325 -17.2901 -17.2901 -17.2796 -17.2796 -17.2533 -17.2533 -17.2243 -17.2243 -17.1982 -17.1982 -17.1537 -17.1537 -17.0494 -17.0494 -3.5073 -3.5073 -3.5060 -3.5060 -3.4918 -3.4918 -3.4881 -3.4881 -2.6711 -2.6711 -2.6652 -2.6652 -2.6560 -2.6560 -2.6529 -2.6529 -2.6280 -2.6280 -2.6185 -2.6185 4.8885 4.8885 5.3617 5.3617 7.4856 7.4856 9.4040 9.4040 9.5318 9.5318 9.6971 9.6971 9.8895 9.8895 9.9887 9.9887 10.2488 10.2488 11.1739 11.1739 11.3521 11.3521 11.6595 11.6595 12.0136 12.0136 12.0301 12.0301 12.0739 12.0739 12.1825 12.1825 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 0.0000 0.0000 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 0.2008 ( 5676 PWs) bands (ev): -38.7915 -38.7915 -38.7907 -38.7907 -38.7412 -38.7412 -38.7190 -38.7190 -17.7956 -17.7956 -17.7772 -17.7772 -17.7402 -17.7402 -17.6932 -17.6932 -17.3245 -17.3245 -17.2976 -17.2976 -17.2756 -17.2756 -17.2612 -17.2612 -17.2089 -17.2089 -17.1868 -17.1868 -17.1599 -17.1599 -17.0815 -17.0815 -3.5075 -3.5075 -3.5056 -3.5056 -3.4887 -3.4887 -3.4857 -3.4857 -2.6708 -2.6708 -2.6649 -2.6649 -2.6526 -2.6526 -2.6456 -2.6456 -2.6303 -2.6303 -2.6194 -2.6194 5.0637 5.0637 5.4667 5.4667 7.3372 7.3372 8.3048 8.3048 9.3890 9.3890 9.8676 9.8676 10.1251 10.1251 10.2922 10.2922 10.5453 10.5453 11.0745 11.0745 11.4870 11.4870 11.7340 11.7340 11.7957 11.7957 11.8279 11.8279 12.1806 12.1806 12.4503 12.4503 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4016 ( 5652 PWs) bands (ev): -38.7910 -38.7910 -38.7910 -38.7910 -38.7303 -38.7303 -38.7302 -38.7302 -17.7863 -17.7863 -17.7863 -17.7863 -17.7107 -17.7107 -17.7107 -17.7107 -17.3084 -17.3084 -17.3084 -17.3084 -17.2720 -17.2720 -17.2720 -17.2720 -17.1779 -17.1779 -17.1779 -17.1779 -17.1470 -17.1470 -17.1469 -17.1469 -3.5063 -3.5063 -3.5063 -3.5063 -3.4843 -3.4843 -3.4843 -3.4843 -2.6676 -2.6676 -2.6676 -2.6676 -2.6440 -2.6440 -2.6440 -2.6440 -2.6257 -2.6257 -2.6257 -2.6257 5.4255 5.4255 5.4255 5.4255 7.4121 7.4121 7.4121 7.4121 9.7848 9.7848 9.7848 9.7848 9.9600 9.9600 9.9600 9.9600 11.1551 11.1551 11.1551 11.1551 11.3299 11.3299 11.3299 11.3299 11.9807 11.9807 11.9808 11.9808 12.4385 12.4385 12.4385 12.4385 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 0.0000 0.0000 0.0000 0.0000 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 ( 5653 PWs) bands (ev): -38.7973 -38.7973 -38.7898 -38.7898 -38.7410 -38.7410 -38.7143 -38.7143 -17.7959 -17.7959 -17.7887 -17.7887 -17.7514 -17.7514 -17.6657 -17.6657 -17.3326 -17.3326 -17.3035 -17.3035 -17.2765 -17.2765 -17.2537 -17.2537 -17.2329 -17.2329 -17.1848 -17.1848 -17.1622 -17.1622 -17.0475 -17.0475 -3.5058 -3.5058 -3.5030 -3.5030 -3.4953 -3.4953 -3.4840 -3.4840 -2.6647 -2.6647 -2.6631 -2.6631 -2.6601 -2.6601 -2.6489 -2.6489 -2.6355 -2.6355 -2.6122 -2.6122 4.0119 4.0119 5.8725 5.8725 8.5100 8.5100 8.5932 8.5932 8.8515 8.8515 9.4876 9.4876 10.2672 10.2672 10.3931 10.3931 10.8234 10.8234 10.9016 10.9016 10.9678 10.9678 11.3212 11.3212 12.2561 12.2561 12.3684 12.3684 12.3958 12.3958 12.9726 12.9726 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 0.9999 0.9999 0.9705 0.9705 0.2020 0.2020 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 0.2008 ( 5665 PWs) bands (ev): -38.7958 -38.7958 -38.7906 -38.7906 -38.7375 -38.7375 -38.7185 -38.7185 -17.7952 -17.7952 -17.7910 -17.7910 -17.7315 -17.7315 -17.6727 -17.6727 -17.3272 -17.3272 -17.3057 -17.3057 -17.2739 -17.2739 -17.2572 -17.2572 -17.2201 -17.2201 -17.1815 -17.1815 -17.1621 -17.1621 -17.0806 -17.0806 -3.5052 -3.5052 -3.5018 -3.5018 -3.4926 -3.4926 -3.4832 -3.4832 -2.6654 -2.6654 -2.6645 -2.6645 -2.6526 -2.6526 -2.6435 -2.6435 -2.6340 -2.6340 -2.6164 -2.6164 4.2487 4.2487 5.6052 5.6052 8.0432 8.0432 8.5491 8.5491 9.3655 9.3655 9.6778 9.6778 9.9520 9.9520 10.1275 10.1275 10.8988 10.8988 10.9622 10.9622 11.2160 11.2160 11.6392 11.6392 12.0579 12.0579 12.1829 12.1829 12.5672 12.5672 12.7460 12.7460 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 0.9758 0.9758 0.2761 0.2761 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 0.2887-0.4016 ( 5652 PWs) bands (ev): -38.7929 -38.7929 -38.7929 -38.7929 -38.7284 -38.7284 -38.7283 -38.7283 -17.7939 -17.7939 -17.7930 -17.7930 -17.6985 -17.6985 -17.6932 -17.6932 -17.3197 -17.3197 -17.3082 -17.3082 -17.2728 -17.2728 -17.2633 -17.2633 -17.1890 -17.1890 -17.1799 -17.1799 -17.1487 -17.1487 -17.1412 -17.1412 -3.5035 -3.5035 -3.5027 -3.5027 -3.4857 -3.4857 -3.4850 -3.4850 -2.6657 -2.6657 -2.6649 -2.6649 -2.6430 -2.6430 -2.6406 -2.6406 -2.6284 -2.6284 -2.6248 -2.6248 4.8868 4.8868 4.8870 4.8870 8.2281 8.2281 8.2341 8.2341 9.4646 9.4646 9.4940 9.4940 10.0373 10.0373 10.0742 10.0742 11.1800 11.1800 11.1801 11.1801 11.2466 11.2466 11.2492 11.2492 12.2298 12.2298 12.2332 12.2332 12.7319 12.7319 12.7389 12.7389 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 0.0000 0.0000 0.0000 0.0000 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 ( 5659 PWs) bands (ev): -38.7923 -38.7923 -38.7902 -38.7902 -38.7457 -38.7457 -38.7143 -38.7143 -17.7948 -17.7948 -17.7801 -17.7801 -17.7550 -17.7550 -17.6881 -17.6881 -17.3291 -17.3291 -17.3018 -17.3018 -17.2765 -17.2765 -17.2492 -17.2492 -17.2219 -17.2219 -17.1987 -17.1987 -17.1537 -17.1537 -17.0499 -17.0499 -3.5074 -3.5074 -3.5064 -3.5064 -3.4920 -3.4920 -3.4871 -3.4871 -2.6698 -2.6698 -2.6666 -2.6666 -2.6608 -2.6608 -2.6471 -2.6471 -2.6301 -2.6301 -2.6171 -2.6171 4.7450 4.7450 5.5688 5.5688 7.6761 7.6761 8.9128 8.9128 9.2322 9.2322 9.4238 9.4238 9.9332 9.9332 10.4893 10.4893 10.7725 10.7725 10.9062 10.9062 11.1868 11.1868 11.5065 11.5065 12.0762 12.0762 12.1184 12.1184 12.2622 12.2622 12.4423 12.4423 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 0.9589 0.9589 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 0.2008 ( 5665 PWs) bands (ev): -38.7918 -38.7918 -38.7904 -38.7904 -38.7412 -38.7412 -38.7190 -38.7190 -17.7921 -17.7921 -17.7818 -17.7818 -17.7400 -17.7400 -17.6922 -17.6922 -17.3227 -17.3227 -17.3005 -17.3005 -17.2806 -17.2806 -17.2527 -17.2527 -17.2083 -17.2083 -17.1939 -17.1939 -17.1550 -17.1550 -17.0821 -17.0821 -3.5075 -3.5075 -3.5057 -3.5057 -3.4890 -3.4890 -3.4850 -3.4850 -2.6697 -2.6697 -2.6660 -2.6660 -2.6544 -2.6544 -2.6431 -2.6431 -2.6307 -2.6307 -2.6195 -2.6195 4.9402 4.9402 5.6012 5.6012 7.6267 7.6267 8.2590 8.2590 8.9279 8.9279 9.7391 9.7391 9.9810 9.9810 10.2178 10.2178 10.9231 10.9231 11.1321 11.1321 11.4149 11.4149 11.6434 11.6434 11.8611 11.8611 11.9149 11.9149 12.3920 12.3920 12.5256 12.5256 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 0.8716 0.8716 0.0000 0.0000 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 0.4811-0.4016 ( 5664 PWs) bands (ev): -38.7910 -38.7910 -38.7910 -38.7910 -38.7303 -38.7303 -38.7302 -38.7302 -17.7883 -17.7883 -17.7852 -17.7852 -17.7162 -17.7162 -17.7043 -17.7043 -17.3153 -17.3153 -17.2969 -17.2969 -17.2862 -17.2862 -17.2576 -17.2576 -17.1973 -17.1973 -17.1658 -17.1658 -17.1493 -17.1493 -17.1426 -17.1426 -3.5072 -3.5072 -3.5054 -3.5054 -3.4850 -3.4850 -3.4838 -3.4838 -2.6689 -2.6689 -2.6660 -2.6660 -2.6459 -2.6459 -2.6408 -2.6408 -2.6299 -2.6299 -2.6236 -2.6236 5.3853 5.3853 5.3867 5.3867 7.6739 7.6739 7.6868 7.6868 9.1153 9.1153 9.1476 9.1476 10.1697 10.1697 10.2157 10.2157 11.2894 11.2894 11.2932 11.2932 11.3454 11.3454 11.3477 11.3477 11.9096 11.9096 11.9165 11.9165 12.5646 12.5646 12.5904 12.5904 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 0.0000 0.0000 0.0000 0.0000 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 ( 5667 PWs) bands (ev): -38.7903 -38.7903 -38.7903 -38.7903 -38.7474 -38.7474 -38.7143 -38.7143 -17.7865 -17.7865 -17.7854 -17.7854 -17.7548 -17.7548 -17.6966 -17.6966 -17.3222 -17.3222 -17.3130 -17.3130 -17.2724 -17.2724 -17.2450 -17.2450 -17.2162 -17.2162 -17.2059 -17.2059 -17.1507 -17.1507 -17.0512 -17.0512 -3.5086 -3.5086 -3.5080 -3.5080 -3.4899 -3.4899 -3.4885 -3.4885 -2.6709 -2.6709 -2.6687 -2.6687 -2.6633 -2.6633 -2.6439 -2.6439 -2.6293 -2.6293 -2.6181 -2.6181 5.2780 5.2780 5.2823 5.2823 7.4877 7.4877 8.8329 8.8329 8.9313 8.9313 9.7915 9.7915 9.8036 9.8036 10.3263 10.3263 10.7027 10.7027 11.1320 11.1320 11.3337 11.3337 11.3452 11.3452 12.2215 12.2215 12.2276 12.2276 12.2446 12.2446 12.5138 12.5138 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 0.0000 0.0000 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 0.2008 ( 5661 PWs) bands (ev): -38.7903 -38.7903 -38.7903 -38.7903 -38.7426 -38.7426 -38.7192 -38.7192 -17.7869 -17.7869 -17.7825 -17.7825 -17.7430 -17.7430 -17.6989 -17.6989 -17.3147 -17.3147 -17.3105 -17.3105 -17.2790 -17.2790 -17.2455 -17.2455 -17.2094 -17.2094 -17.1995 -17.1995 -17.1499 -17.1499 -17.0832 -17.0832 -3.5087 -3.5087 -3.5067 -3.5067 -3.4875 -3.4875 -3.4859 -3.4859 -2.6706 -2.6706 -2.6669 -2.6669 -2.6564 -2.6564 -2.6415 -2.6415 -2.6299 -2.6299 -2.6207 -2.6207 5.4096 5.4096 5.4136 5.4136 7.7429 7.7429 8.2784 8.2784 8.3422 8.3422 9.4386 9.4386 10.1100 10.1100 10.1383 10.1383 11.2017 11.2017 11.2577 11.2577 11.3524 11.3524 11.3601 11.3601 12.0399 12.0399 12.0535 12.0535 12.3138 12.3139 12.4977 12.4977 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 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.4016 ( 5664 PWs) bands (ev): -38.7903 -38.7903 -38.7903 -38.7903 -38.7309 -38.7309 -38.7309 -38.7309 -17.7872 -17.7872 -17.7814 -17.7814 -17.7247 -17.7247 -17.7057 -17.7057 -17.3079 -17.3079 -17.3032 -17.3032 -17.2880 -17.2880 -17.2463 -17.2463 -17.2130 -17.2130 -17.1498 -17.1498 -17.1496 -17.1496 -17.1492 -17.1492 -3.5087 -3.5087 -3.5058 -3.5058 -3.4850 -3.4850 -3.4833 -3.4833 -2.6703 -2.6703 -2.6654 -2.6654 -2.6476 -2.6476 -2.6388 -2.6388 -2.6329 -2.6329 -2.6229 -2.6229 5.5719 5.5719 5.5750 5.5750 7.8332 7.8332 7.8840 7.8840 8.4195 8.4195 8.4806 8.4806 10.2852 10.2852 10.3277 10.3277 11.3506 11.3506 11.3517 11.3517 11.3665 11.3665 11.3692 11.3692 11.8893 11.8893 11.9052 11.9052 12.4343 12.4343 12.4804 12.4804 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.2008 ( 5659 PWs) bands (ev): -38.7993 -38.7993 -38.7911 -38.7911 -38.7342 -38.7342 -38.7181 -38.7181 -17.8044 -17.8044 -17.7907 -17.7907 -17.7232 -17.7232 -17.6560 -17.6560 -17.3348 -17.3348 -17.3044 -17.3044 -17.2691 -17.2691 -17.2619 -17.2619 -17.2298 -17.2298 -17.1769 -17.1769 -17.1646 -17.1646 -17.0797 -17.0797 -3.5031 -3.5031 -3.4990 -3.4990 -3.4939 -3.4939 -3.4822 -3.4822 -2.6635 -2.6635 -2.6617 -2.6617 -2.6503 -2.6503 -2.6440 -2.6440 -2.6372 -2.6372 -2.6127 -2.6127 3.8241 3.8241 5.4496 5.4496 8.3321 8.3321 9.2261 9.2261 9.3244 9.3244 9.5180 9.5180 9.9396 9.9396 10.2910 10.2910 10.8184 10.8184 10.9493 10.9493 11.0966 11.0966 11.2952 11.2952 12.3460 12.3460 12.4814 12.4814 12.6671 12.6671 13.0145 13.0145 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 0.9999 0.9999 0.4965 0.4965 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 0.3849-0.2008 ( 5665 PWs) bands (ev): -38.7946 -38.7946 -38.7906 -38.7906 -38.7387 -38.7387 -38.7187 -38.7187 -17.7959 -17.7959 -17.7864 -17.7864 -17.7343 -17.7343 -17.6791 -17.6791 -17.3256 -17.3256 -17.3045 -17.3045 -17.2733 -17.2733 -17.2587 -17.2587 -17.2173 -17.2173 -17.1810 -17.1810 -17.1629 -17.1629 -17.0808 -17.0808 -3.5058 -3.5058 -3.5030 -3.5030 -3.4916 -3.4916 -3.4837 -3.4837 -2.6679 -2.6679 -2.6637 -2.6637 -2.6525 -2.6525 -2.6446 -2.6446 -2.6326 -2.6326 -2.6174 -2.6174 4.4435 4.4435 5.6287 5.6287 7.7388 7.7388 8.4578 8.4578 9.6019 9.6019 9.7015 9.7015 10.0432 10.0432 10.1114 10.1114 10.6640 10.6640 11.0160 11.0160 11.3586 11.3586 11.6965 11.6965 11.8943 11.8943 12.2647 12.2647 12.3011 12.3011 12.6619 12.6620 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 0.0073 0.0073 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 0.4811-0.2008 ( 5665 PWs) bands (ev): -38.7918 -38.7918 -38.7904 -38.7904 -38.7412 -38.7412 -38.7190 -38.7190 -17.7921 -17.7921 -17.7818 -17.7818 -17.7400 -17.7400 -17.6922 -17.6922 -17.3227 -17.3227 -17.3005 -17.3005 -17.2806 -17.2806 -17.2527 -17.2527 -17.2083 -17.2083 -17.1939 -17.1939 -17.1550 -17.1550 -17.0821 -17.0821 -3.5075 -3.5075 -3.5057 -3.5057 -3.4890 -3.4890 -3.4850 -3.4850 -2.6697 -2.6697 -2.6660 -2.6660 -2.6544 -2.6544 -2.6431 -2.6431 -2.6307 -2.6307 -2.6195 -2.6195 4.9402 4.9402 5.6012 5.6012 7.6267 7.6267 8.2590 8.2590 8.9279 8.9279 9.7391 9.7391 9.9810 9.9810 10.2178 10.2178 10.9231 10.9231 11.1321 11.1321 11.4149 11.4149 11.6434 11.6434 11.8611 11.8611 11.9149 11.9149 12.3920 12.3920 12.5256 12.5256 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 0.8716 0.8716 0.0000 0.0000 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 10.9491 ev ! total energy = -672.06006493 Ry Harris-Foulkes estimate = -672.06006493 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.08102989 Ry hartree contribution = 136.61208014 Ry xc contribution = -162.45146898 Ry ewald contribution = -441.13912333 Ry smearing contrib. (-TS) = -0.00052288 Ry convergence has been achieved in 22 iterations Writing output data file Sc2In.save init_run : 2.33s CPU 2.45s WALL ( 1 calls) electrons : 144.50s CPU 146.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.01s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 121.24s CPU 122.70s WALL ( 23 calls) sum_band : 20.03s CPU 20.24s WALL ( 23 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 23 calls) v_h : 0.02s CPU 0.01s WALL ( 23 calls) v_xc : 0.17s CPU 0.17s WALL ( 23 calls) newd : 2.92s CPU 2.96s WALL ( 23 calls) mix_rho : 0.12s CPU 0.13s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.36s WALL ( 1128 calls) cegterg : 115.73s CPU 116.92s WALL ( 552 calls) Called by sum_band: sum_band:bec : 3.80s CPU 3.78s WALL ( 552 calls) addusdens : 2.28s CPU 2.28s WALL ( 23 calls) Called by *egterg: h_psi : 64.12s CPU 64.95s WALL ( 3146 calls) s_psi : 5.34s CPU 5.30s WALL ( 3146 calls) g_psi : 0.14s CPU 0.15s WALL ( 2570 calls) cdiaghg : 34.59s CPU 35.07s WALL ( 3098 calls) cegterg:over : 4.30s CPU 4.29s WALL ( 2570 calls) cegterg:upda : 3.74s CPU 3.74s WALL ( 2570 calls) cegterg:last : 1.42s CPU 1.38s WALL ( 579 calls) cdiaghg:chol : 1.96s CPU 2.05s WALL ( 3098 calls) cdiaghg:inve : 1.34s CPU 1.40s WALL ( 3098 calls) cdiaghg:para : 2.42s CPU 2.50s WALL ( 6196 calls) Called by h_psi: h_psi:vloc : 52.65s CPU 53.42s WALL ( 3146 calls) h_psi:vnl : 11.20s CPU 11.32s WALL ( 3146 calls) add_vuspsi : 6.22s CPU 6.23s WALL ( 3146 calls) General routines calbec : 6.82s CPU 6.99s WALL ( 3698 calls) fft : 0.34s CPU 0.35s WALL ( 707 calls) ffts : 0.04s CPU 0.04s WALL ( 184 calls) fftw : 57.64s CPU 58.55s WALL ( 561392 calls) interpolate : 0.14s CPU 0.14s WALL ( 184 calls) Parallel routines fft_scatter : 19.05s CPU 19.54s WALL ( 562283 calls) PWSCF : 2m30.67s CPU 2m33.61s WALL This run was terminated on: 19:51:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=