Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 1 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 58 43 12 5316 3333 492 Max 59 44 13 5329 3354 501 Sum 2107 1555 433 191625 120255 17833 bravais-lattice index = 14 lattice parameter (alat) = 11.3179 a.u. unit-cell volume = 3052.2925 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 11.317947 celldm(2)= 1.000000 celldm(3)= 2.431043 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.431043 ) 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 0.411346 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 1.00) Ga 13.00 69.72300 Ga( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1371154), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1371154), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1371154), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1371154), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1371154), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1371154), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1371154), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1371154), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1371154), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1371154), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 191625 G-vectors FFT dimensions: ( 60, 60, 135) Smooth grid: 120255 G-vectors FFT dimensions: ( 48, 48, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.04 Mb ( 856, 156) NL pseudopotentials 3.59 Mb ( 428, 550) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5327) G-vector shells 0.02 Mb ( 2503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.15 Mb ( 856, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 2.62 Mb ( 550, 2, 156) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.87334, renormalised to 130.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 87.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 6.5 total cpu time spent up to now is 57.9 secs total energy = -1091.30482607 Ry Harris-Foulkes estimate = -1091.50763377 Ry estimated scf accuracy < 0.32443203 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 5.5 total cpu time spent up to now is 88.1 secs total energy = -1091.17331035 Ry Harris-Foulkes estimate = -1091.66621267 Ry estimated scf accuracy < 1.42386012 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 4.3 total cpu time spent up to now is 110.8 secs total energy = -1091.43598398 Ry Harris-Foulkes estimate = -1091.45595631 Ry estimated scf accuracy < 0.06597202 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 2.1 total cpu time spent up to now is 127.5 secs total energy = -1091.44399648 Ry Harris-Foulkes estimate = -1091.44597756 Ry estimated scf accuracy < 0.00517106 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 5.2 total cpu time spent up to now is 150.9 secs total energy = -1091.44370232 Ry Harris-Foulkes estimate = -1091.44603641 Ry estimated scf accuracy < 0.01071437 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 4.4 total cpu time spent up to now is 170.7 secs total energy = -1091.44453813 Ry Harris-Foulkes estimate = -1091.44605444 Ry estimated scf accuracy < 0.01244482 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 2.8 total cpu time spent up to now is 187.5 secs total energy = -1091.44526922 Ry Harris-Foulkes estimate = -1091.44528014 Ry estimated scf accuracy < 0.00004100 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 4.9 total cpu time spent up to now is 212.1 secs total energy = -1091.44529264 Ry Harris-Foulkes estimate = -1091.44529450 Ry estimated scf accuracy < 0.00001076 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 228.4 secs total energy = -1091.44529346 Ry Harris-Foulkes estimate = -1091.44529359 Ry estimated scf accuracy < 0.00000101 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-10, avg # of iterations = 3.0 total cpu time spent up to now is 246.5 secs total energy = -1091.44529360 Ry Harris-Foulkes estimate = -1091.44529362 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 2.9 total cpu time spent up to now is 266.7 secs total energy = -1091.44529362 Ry Harris-Foulkes estimate = -1091.44529362 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 3.0 total cpu time spent up to now is 284.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14993 PWs) bands (ev): -20.4875 -20.4875 -20.4872 -20.4872 -19.5130 -19.5130 -19.5126 -19.5126 -19.4476 -19.4476 -19.4475 -19.4475 -7.1731 -7.1731 -7.1715 -7.1715 -6.3721 -6.3721 -6.3288 -6.3288 -6.3088 -6.3088 -6.3067 -6.3067 -6.3065 -6.3065 -6.3023 -6.3023 -6.3020 -6.3020 -6.3019 -6.3019 -6.2978 -6.2978 -6.2785 -6.2785 -6.2382 -6.2382 -6.1852 -6.1852 -5.8530 -5.8530 -5.8516 -5.8516 -5.8481 -5.8481 -5.8466 -5.8466 -5.8457 -5.8457 -5.8433 -5.8433 -5.8419 -5.8419 -5.8385 -5.8385 -5.8157 -5.8157 -5.8007 -5.8007 -5.7965 -5.7965 -5.7811 -5.7811 -5.2104 -5.2104 -5.2042 -5.2042 -5.1173 -5.1173 -5.0989 -5.0989 -4.5193 -4.5193 -4.4171 -4.4171 -4.3241 -4.3241 -4.2056 -4.2056 -4.1927 -4.1927 -4.1095 -4.1095 -4.0780 -4.0780 -3.9952 -3.9952 0.0847 0.0847 0.3348 0.3348 2.1073 2.1073 2.5168 2.5168 3.7754 3.7754 3.8257 3.8257 4.8604 4.8604 4.8739 4.8739 5.0440 5.0440 5.0718 5.0718 5.6138 5.6138 6.2971 6.2971 6.6373 6.6373 6.6757 6.6757 6.9081 6.9081 6.9133 6.9133 6.9945 6.9945 7.0096 7.0096 7.0803 7.0803 7.3386 7.3386 7.4153 7.4153 8.2001 8.2001 8.4006 8.4006 8.4929 8.4929 8.6186 8.6186 8.8578 8.8578 9.0333 9.0333 9.0822 9.0822 10.1440 10.1440 10.2523 10.2523 10.3030 10.3030 10.7003 10.7003 10.8860 10.8860 10.9715 10.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4945 0.4945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1371 ( 15010 PWs) bands (ev): -20.4874 -20.4874 -20.4873 -20.4873 -19.5129 -19.5129 -19.5127 -19.5127 -19.4476 -19.4476 -19.4475 -19.4475 -7.1727 -7.1727 -7.1719 -7.1719 -6.3622 -6.3622 -6.3404 -6.3404 -6.3080 -6.3080 -6.3067 -6.3067 -6.3066 -6.3066 -6.3051 -6.3051 -6.3019 -6.3019 -6.3019 -6.3019 -6.2946 -6.2946 -6.2876 -6.2876 -6.2191 -6.2191 -6.1948 -6.1948 -5.8522 -5.8522 -5.8507 -5.8507 -5.8502 -5.8502 -5.8481 -5.8481 -5.8445 -5.8445 -5.8427 -5.8427 -5.8418 -5.8418 -5.8396 -5.8396 -5.8124 -5.8124 -5.8059 -5.8059 -5.7906 -5.7906 -5.7839 -5.7839 -5.2088 -5.2088 -5.2057 -5.2057 -5.1129 -5.1129 -5.1037 -5.1037 -4.4977 -4.4977 -4.4478 -4.4478 -4.3070 -4.3070 -4.2612 -4.2612 -4.1380 -4.1380 -4.0941 -4.0941 -4.0758 -4.0758 -4.0198 -4.0198 0.1424 0.1424 0.2668 0.2668 2.2031 2.2031 2.4053 2.4053 3.7991 3.7991 3.8236 3.8236 4.9008 4.9008 4.9172 4.9172 4.9917 4.9917 5.0151 5.0151 5.7981 5.7981 6.1477 6.1477 6.7280 6.7280 6.7776 6.7776 6.8672 6.8672 6.9350 6.9350 6.9829 6.9829 7.0731 7.0731 7.1449 7.1449 7.2033 7.2033 7.2692 7.2692 7.6057 7.6057 8.5873 8.5873 8.6652 8.6652 8.8210 8.8210 8.8913 8.8913 8.9528 8.9528 9.2754 9.2754 10.0871 10.0871 10.3088 10.3088 10.3861 10.3861 10.5679 10.5679 10.6652 10.6652 10.8227 10.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 15039 PWs) bands (ev): -20.4862 -20.4862 -20.4860 -20.4860 -19.5136 -19.5136 -19.5131 -19.5131 -19.4485 -19.4485 -19.4477 -19.4477 -7.1717 -7.1717 -7.1705 -7.1705 -6.3819 -6.3819 -6.3350 -6.3350 -6.3128 -6.3128 -6.3050 -6.3050 -6.3040 -6.3040 -6.3034 -6.3034 -6.3020 -6.3020 -6.3013 -6.3013 -6.2981 -6.2981 -6.2824 -6.2824 -6.2460 -6.2460 -6.1918 -6.1918 -5.8513 -5.8513 -5.8505 -5.8505 -5.8472 -5.8472 -5.8459 -5.8459 -5.8447 -5.8447 -5.8425 -5.8425 -5.8401 -5.8401 -5.8385 -5.8385 -5.8186 -5.8186 -5.8061 -5.8061 -5.8036 -5.8036 -5.7889 -5.7889 -5.2074 -5.2074 -5.1997 -5.1997 -5.1167 -5.1167 -5.1040 -5.1040 -4.4959 -4.4959 -4.4405 -4.4405 -4.3029 -4.3029 -4.2323 -4.2323 -4.1945 -4.1945 -4.1374 -4.1374 -4.0583 -4.0583 -4.0045 -4.0045 0.2465 0.2465 0.4483 0.4483 2.2428 2.2428 2.5532 2.5532 3.2656 3.2656 3.2920 3.2920 4.8729 4.8729 4.9866 4.9866 5.0428 5.0428 5.3780 5.3780 6.1743 6.1743 6.2932 6.2932 6.5438 6.5438 6.7149 6.7149 6.8108 6.8108 6.9709 6.9709 7.0409 7.0409 7.1160 7.1160 7.2341 7.2341 7.2979 7.2979 7.4985 7.4985 8.4027 8.4027 8.5729 8.5729 8.6225 8.6225 9.0247 9.0247 9.1336 9.1336 9.2065 9.2065 9.3734 9.3734 9.9175 9.9175 9.9774 9.9774 10.2404 10.2404 10.5260 10.5260 10.9008 10.9008 10.9482 10.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1371 ( 15006 PWs) bands (ev): -20.4862 -20.4862 -20.4860 -20.4860 -19.5134 -19.5134 -19.5132 -19.5132 -19.4483 -19.4483 -19.4479 -19.4479 -7.1714 -7.1714 -7.1708 -7.1708 -6.3721 -6.3721 -6.3491 -6.3491 -6.3105 -6.3105 -6.3069 -6.3069 -6.3039 -6.3039 -6.3037 -6.3037 -6.3019 -6.3019 -6.3017 -6.3017 -6.2954 -6.2954 -6.2896 -6.2896 -6.2270 -6.2270 -6.2019 -6.2019 -5.8510 -5.8510 -5.8501 -5.8501 -5.8484 -5.8484 -5.8472 -5.8472 -5.8433 -5.8433 -5.8420 -5.8420 -5.8403 -5.8403 -5.8393 -5.8393 -5.8160 -5.8160 -5.8108 -5.8108 -5.7979 -5.7979 -5.7915 -5.7915 -5.2056 -5.2056 -5.2018 -5.2018 -5.1134 -5.1134 -5.1071 -5.1071 -4.4824 -4.4824 -4.4541 -4.4541 -4.2992 -4.2992 -4.2680 -4.2680 -4.1579 -4.1579 -4.1299 -4.1299 -4.0528 -4.0528 -4.0221 -4.0221 0.2943 0.2943 0.3950 0.3950 2.3116 2.3116 2.4654 2.4654 3.2780 3.2780 3.2907 3.2907 4.9105 4.9105 4.9947 4.9947 5.1160 5.1160 5.3141 5.3141 6.1529 6.1529 6.2086 6.2086 6.6229 6.6229 6.7451 6.7451 6.9000 6.9000 6.9846 6.9846 6.9902 6.9902 7.0384 7.0384 7.2444 7.2444 7.3736 7.3736 7.5315 7.5315 7.9486 7.9486 8.6147 8.6147 8.7450 8.7450 8.8353 8.8353 9.0135 9.0135 9.4070 9.4070 9.5330 9.5330 9.9364 9.9364 10.1056 10.1056 10.3241 10.3241 10.5561 10.5561 10.6322 10.6322 10.9598 10.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15027 PWs) bands (ev): -20.4837 -20.4837 -20.4836 -20.4836 -19.5154 -19.5154 -19.5132 -19.5132 -19.4503 -19.4503 -19.4480 -19.4480 -7.1695 -7.1695 -7.1688 -7.1688 -6.3990 -6.3990 -6.3503 -6.3503 -6.3199 -6.3199 -6.3093 -6.3093 -6.3035 -6.3035 -6.3025 -6.3025 -6.3012 -6.3012 -6.3004 -6.3004 -6.2963 -6.2963 -6.2848 -6.2848 -6.2610 -6.2610 -6.2049 -6.2049 -5.8485 -5.8485 -5.8469 -5.8469 -5.8462 -5.8462 -5.8437 -5.8437 -5.8412 -5.8412 -5.8394 -5.8394 -5.8377 -5.8377 -5.8371 -5.8371 -5.8244 -5.8244 -5.8205 -5.8205 -5.8140 -5.8140 -5.8063 -5.8063 -5.2211 -5.2211 -5.2017 -5.2017 -5.0988 -5.0988 -5.0911 -5.0911 -4.4787 -4.4787 -4.4398 -4.4398 -4.3234 -4.3234 -4.2656 -4.2656 -4.2033 -4.2033 -4.1526 -4.1526 -4.0479 -4.0479 -4.0102 -4.0102 0.6275 0.6275 0.7272 0.7272 2.5195 2.5195 2.5818 2.5818 2.6087 2.6087 2.6329 2.6329 4.8792 4.8792 4.9208 4.9208 5.0153 5.0153 5.4750 5.4750 6.1717 6.1717 6.1894 6.1894 6.5169 6.5169 6.5773 6.5773 7.2098 7.2098 7.4332 7.4332 7.4488 7.4488 7.6915 7.6915 7.7558 7.7558 7.8021 7.8021 7.9155 7.9155 8.2679 8.2679 8.8354 8.8354 8.8673 8.8673 9.3008 9.3008 9.3399 9.3399 9.5948 9.5948 9.6977 9.6977 9.8445 9.8445 9.9323 9.9323 10.0162 10.0162 10.0450 10.0450 10.5250 10.5250 10.5799 10.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1371 ( 15033 PWs) bands (ev): -20.4837 -20.4837 -20.4836 -20.4836 -19.5149 -19.5149 -19.5138 -19.5138 -19.4497 -19.4497 -19.4485 -19.4485 -7.1693 -7.1693 -7.1690 -7.1690 -6.3894 -6.3894 -6.3664 -6.3664 -6.3156 -6.3156 -6.3112 -6.3112 -6.3031 -6.3031 -6.3026 -6.3026 -6.3009 -6.3009 -6.3006 -6.3006 -6.2950 -6.2950 -6.2907 -6.2907 -6.2419 -6.2419 -6.2158 -6.2158 -5.8486 -5.8486 -5.8476 -5.8476 -5.8457 -5.8457 -5.8442 -5.8442 -5.8406 -5.8406 -5.8397 -5.8397 -5.8376 -5.8376 -5.8372 -5.8372 -5.8234 -5.8234 -5.8215 -5.8215 -5.8117 -5.8117 -5.8080 -5.8080 -5.2156 -5.2156 -5.2058 -5.2058 -5.0977 -5.0977 -5.0938 -5.0938 -4.4666 -4.4666 -4.4465 -4.4465 -4.3209 -4.3209 -4.2974 -4.2974 -4.1728 -4.1728 -4.1525 -4.1525 -4.0422 -4.0422 -4.0223 -4.0223 0.6534 0.6534 0.7034 0.7034 2.5054 2.5054 2.5404 2.5404 2.6366 2.6366 2.6441 2.6441 4.9091 4.9091 4.9737 4.9737 5.0690 5.0690 5.3416 5.3416 6.1750 6.1750 6.2918 6.2918 6.4150 6.4150 6.6064 6.6064 7.2957 7.2957 7.4317 7.4317 7.4718 7.4718 7.5914 7.5914 7.7041 7.7041 7.7627 7.7627 7.9968 7.9968 8.1842 8.1842 8.9089 8.9089 8.9469 8.9469 9.0236 9.0236 9.1455 9.1455 9.5162 9.5162 9.6820 9.6820 9.9059 9.9059 9.9705 9.9705 10.0485 10.0485 10.2923 10.2923 10.4559 10.4559 10.7299 10.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7583 0.7583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15056 PWs) bands (ev): -20.4824 -20.4824 -20.4824 -20.4824 -19.5164 -19.5164 -19.5133 -19.5133 -19.4512 -19.4512 -19.4481 -19.4481 -7.1689 -7.1689 -7.1679 -7.1679 -6.4068 -6.4068 -6.3587 -6.3587 -6.3248 -6.3248 -6.3120 -6.3120 -6.3039 -6.3039 -6.3027 -6.3027 -6.3023 -6.3023 -6.2999 -6.2999 -6.2954 -6.2954 -6.2810 -6.2810 -6.2697 -6.2697 -6.2103 -6.2103 -5.8472 -5.8472 -5.8463 -5.8463 -5.8442 -5.8442 -5.8413 -5.8413 -5.8392 -5.8392 -5.8364 -5.8364 -5.8364 -5.8364 -5.8341 -5.8341 -5.8286 -5.8286 -5.8268 -5.8268 -5.8210 -5.8210 -5.8173 -5.8173 -5.2313 -5.2313 -5.2097 -5.2097 -5.0897 -5.0897 -5.0692 -5.0692 -4.4903 -4.4903 -4.4126 -4.4126 -4.3653 -4.3653 -4.2567 -4.2567 -4.2260 -4.2260 -4.1409 -4.1409 -4.0575 -4.0575 -4.0033 -4.0033 0.8987 0.8987 0.9002 0.9002 2.2267 2.2267 2.3092 2.3092 2.6445 2.6445 2.6975 2.6975 4.8353 4.8353 4.8815 4.8815 4.9996 4.9996 5.5149 5.5149 5.9924 5.9924 6.0905 6.0905 6.4752 6.4752 6.6368 6.6368 7.4254 7.4254 7.5308 7.5308 7.8434 7.8434 7.8576 7.8576 7.9662 7.9662 8.1662 8.1662 8.2239 8.2239 8.8218 8.8218 9.0039 9.0039 9.1003 9.1003 9.2336 9.2336 9.4688 9.4688 9.4887 9.4887 9.5532 9.5532 9.5583 9.5583 9.7071 9.7071 10.0323 10.0323 10.0904 10.0904 10.3786 10.3786 10.4018 10.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9217 0.9217 0.1450 0.1450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1371 ( 15060 PWs) bands (ev): -20.4824 -20.4824 -20.4824 -20.4824 -19.5156 -19.5156 -19.5141 -19.5141 -19.4504 -19.4504 -19.4489 -19.4489 -7.1686 -7.1686 -7.1682 -7.1682 -6.3976 -6.3976 -6.3749 -6.3749 -6.3193 -6.3193 -6.3140 -6.3140 -6.3036 -6.3036 -6.3031 -6.3031 -6.3015 -6.3015 -6.3004 -6.3004 -6.2941 -6.2941 -6.2895 -6.2895 -6.2484 -6.2484 -6.2216 -6.2216 -5.8473 -5.8473 -5.8458 -5.8458 -5.8448 -5.8448 -5.8426 -5.8426 -5.8381 -5.8381 -5.8370 -5.8370 -5.8354 -5.8354 -5.8344 -5.8344 -5.8283 -5.8283 -5.8274 -5.8274 -5.8198 -5.8198 -5.8180 -5.8180 -5.2248 -5.2248 -5.2140 -5.2140 -5.0862 -5.0862 -5.0761 -5.0761 -4.4689 -4.4689 -4.4294 -4.4294 -4.3528 -4.3528 -4.3121 -4.3121 -4.1768 -4.1768 -4.1476 -4.1476 -4.0456 -4.0456 -4.0178 -4.0178 0.9016 0.9016 0.9023 0.9023 2.2437 2.2437 2.2837 2.2837 2.6495 2.6495 2.6738 2.6738 4.9070 4.9070 4.9605 4.9605 5.0090 5.0090 5.3358 5.3358 6.1161 6.1161 6.2051 6.2051 6.3149 6.3149 6.5278 6.5278 7.6009 7.6009 7.6177 7.6177 7.7694 7.7694 7.9006 7.9006 7.9464 7.9464 8.1452 8.1452 8.2632 8.2632 8.6241 8.6241 8.9154 8.9154 8.9774 8.9774 9.0165 9.0165 9.1117 9.1117 9.5321 9.5321 9.5409 9.5409 9.8047 9.8047 9.9926 9.9926 10.1363 10.1363 10.2393 10.2393 10.3395 10.3395 10.5211 10.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15040 PWs) bands (ev): -20.4843 -20.4843 -20.4842 -20.4842 -19.5147 -19.5147 -19.5134 -19.5134 -19.4497 -19.4497 -19.4481 -19.4481 -7.1700 -7.1700 -7.1693 -7.1693 -6.3937 -6.3937 -6.3470 -6.3470 -6.3177 -6.3177 -6.3084 -6.3084 -6.3036 -6.3036 -6.3033 -6.3033 -6.3000 -6.3000 -6.2993 -6.2993 -6.2979 -6.2979 -6.2855 -6.2855 -6.2562 -6.2562 -6.2039 -6.2039 -5.8496 -5.8496 -5.8477 -5.8477 -5.8461 -5.8461 -5.8448 -5.8448 -5.8419 -5.8419 -5.8403 -5.8403 -5.8384 -5.8384 -5.8378 -5.8378 -5.8230 -5.8230 -5.8169 -5.8169 -5.8110 -5.8110 -5.8016 -5.8016 -5.2115 -5.2115 -5.1905 -5.1905 -5.1159 -5.1159 -5.1007 -5.1007 -4.4683 -4.4683 -4.4548 -4.4548 -4.2934 -4.2934 -4.2813 -4.2813 -4.1794 -4.1794 -4.1687 -4.1687 -4.0435 -4.0435 -4.0159 -4.0159 0.5168 0.5168 0.6478 0.6478 2.4490 2.4490 2.6114 2.6114 2.7739 2.7739 2.7847 2.7847 4.6305 4.6305 4.8617 4.8617 5.2652 5.2652 5.3881 5.3881 6.3200 6.3200 6.5292 6.5292 6.5849 6.5849 6.6461 6.6461 7.0160 7.0160 7.0725 7.0725 7.2525 7.2525 7.4239 7.4239 7.5684 7.5684 7.6419 7.6419 7.7944 7.7944 8.3909 8.3909 8.7205 8.7205 8.9508 8.9508 9.1595 9.1595 9.3357 9.3357 9.4428 9.4428 9.7012 9.7012 9.7448 9.7448 9.9297 9.9297 10.1052 10.1052 10.3039 10.3039 10.5971 10.5971 10.7791 10.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1371 ( 15039 PWs) bands (ev): -20.4843 -20.4843 -20.4842 -20.4842 -19.5144 -19.5144 -19.5137 -19.5137 -19.4493 -19.4493 -19.4485 -19.4485 -7.1699 -7.1699 -7.1694 -7.1694 -6.3845 -6.3845 -6.3618 -6.3618 -6.3142 -6.3142 -6.3101 -6.3101 -6.3040 -6.3040 -6.3029 -6.3029 -6.2998 -6.2998 -6.2994 -6.2994 -6.2970 -6.2970 -6.2895 -6.2895 -6.2405 -6.2405 -6.2129 -6.2129 -5.8500 -5.8500 -5.8476 -5.8476 -5.8463 -5.8463 -5.8451 -5.8451 -5.8415 -5.8415 -5.8404 -5.8404 -5.8386 -5.8386 -5.8378 -5.8378 -5.8216 -5.8216 -5.8186 -5.8186 -5.8082 -5.8082 -5.8036 -5.8036 -5.2091 -5.2091 -5.1926 -5.1926 -5.1130 -5.1130 -5.1038 -5.1038 -4.4656 -4.4656 -4.4535 -4.4535 -4.3023 -4.3023 -4.2912 -4.2912 -4.1701 -4.1701 -4.1543 -4.1543 -4.0449 -4.0449 -4.0234 -4.0234 0.5488 0.5488 0.6159 0.6159 2.4711 2.4711 2.5517 2.5517 2.7872 2.7872 2.7956 2.7956 4.7022 4.7022 4.8183 4.8183 5.3058 5.3058 5.3644 5.3644 6.3584 6.3584 6.4406 6.4406 6.6873 6.6873 6.7151 6.7151 6.8993 6.8993 6.9640 6.9640 7.2297 7.2297 7.4645 7.4645 7.6417 7.6417 7.7464 7.7464 7.8172 7.8172 8.1321 8.1321 8.7790 8.7790 8.8132 8.8132 9.0687 9.0687 9.1655 9.1655 9.6955 9.6955 9.7435 9.7435 9.8044 9.8044 9.9537 9.9537 10.0030 10.0030 10.3735 10.3735 10.5533 10.5533 10.9029 10.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15050 PWs) bands (ev): -20.4825 -20.4825 -20.4824 -20.4824 -19.5158 -19.5158 -19.5138 -19.5138 -19.4507 -19.4507 -19.4486 -19.4486 -7.1691 -7.1691 -7.1684 -7.1684 -6.4014 -6.4014 -6.3633 -6.3633 -6.3223 -6.3223 -6.3133 -6.3133 -6.3043 -6.3043 -6.3033 -6.3033 -6.3024 -6.3024 -6.2968 -6.2968 -6.2950 -6.2950 -6.2837 -6.2837 -6.2672 -6.2672 -6.2166 -6.2166 -5.8482 -5.8482 -5.8464 -5.8464 -5.8426 -5.8426 -5.8414 -5.8414 -5.8396 -5.8396 -5.8369 -5.8369 -5.8363 -5.8363 -5.8346 -5.8346 -5.8289 -5.8289 -5.8264 -5.8264 -5.8207 -5.8207 -5.8166 -5.8166 -5.2138 -5.2138 -5.1873 -5.1873 -5.1102 -5.1102 -5.0926 -5.0926 -4.4804 -4.4804 -4.4184 -4.4184 -4.3433 -4.3433 -4.2829 -4.2829 -4.1997 -4.1997 -4.1557 -4.1557 -4.0500 -4.0500 -4.0159 -4.0159 0.8492 0.8492 0.9072 0.9072 2.3119 2.3119 2.3970 2.3970 2.6450 2.6450 2.6888 2.6888 4.4997 4.4997 4.5977 4.5977 5.1542 5.1542 5.4060 5.4060 6.1554 6.1554 6.6460 6.6460 6.6715 6.6715 6.9461 6.9461 7.2322 7.2322 7.4276 7.4276 7.4476 7.4476 7.7281 7.7281 7.9032 7.9032 8.0718 8.0718 8.1917 8.1917 8.6013 8.6013 8.8570 8.8570 8.8852 8.8852 9.2794 9.2794 9.3863 9.3863 9.6117 9.6117 9.6601 9.6601 9.9491 9.9491 10.0243 10.0243 10.0622 10.0622 10.3506 10.3506 10.4127 10.4127 10.5638 10.5638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6437 0.6437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1371 ( 15065 PWs) bands (ev): -20.4824 -20.4824 -20.4824 -20.4824 -19.5153 -19.5153 -19.5143 -19.5143 -19.4502 -19.4502 -19.4491 -19.4491 -7.1690 -7.1690 -7.1684 -7.1684 -6.3943 -6.3943 -6.3738 -6.3738 -6.3190 -6.3190 -6.3149 -6.3149 -6.3045 -6.3045 -6.3031 -6.3031 -6.3021 -6.3021 -6.2969 -6.2969 -6.2947 -6.2947 -6.2876 -6.2876 -6.2566 -6.2566 -6.2225 -6.2225 -5.8489 -5.8489 -5.8450 -5.8450 -5.8435 -5.8435 -5.8425 -5.8425 -5.8388 -5.8388 -5.8373 -5.8373 -5.8358 -5.8358 -5.8346 -5.8346 -5.8288 -5.8288 -5.8264 -5.8264 -5.8202 -5.8202 -5.8170 -5.8170 -5.2106 -5.2106 -5.1889 -5.1889 -5.1068 -5.1068 -5.0980 -5.0980 -4.4720 -4.4720 -4.4235 -4.4235 -4.3385 -4.3385 -4.3061 -4.3061 -4.1781 -4.1781 -4.1573 -4.1573 -4.0482 -4.0482 -4.0220 -4.0220 0.8571 0.8571 0.9038 0.9038 2.3254 2.3254 2.3736 2.3736 2.6421 2.6421 2.6753 2.6753 4.5505 4.5505 4.6023 4.6023 5.1989 5.1989 5.3330 5.3330 6.3034 6.3034 6.5392 6.5392 6.6745 6.6745 6.8550 6.8550 7.3020 7.3020 7.3482 7.3482 7.5582 7.5582 7.5955 7.5955 8.0117 8.0117 8.1069 8.1069 8.2548 8.2548 8.5206 8.5206 8.6965 8.6965 8.7836 8.7836 9.2724 9.2724 9.3188 9.3188 9.4958 9.4958 9.6305 9.6305 9.7962 9.7962 10.0016 10.0016 10.3397 10.3397 10.3793 10.3793 10.5446 10.5446 10.6813 10.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15066 PWs) bands (ev): -20.4818 -20.4818 -20.4818 -20.4818 -19.5151 -19.5151 -19.5151 -19.5151 -19.4499 -19.4499 -19.4499 -19.4499 -7.1692 -7.1692 -7.1684 -7.1684 -6.3944 -6.3944 -6.3779 -6.3779 -6.3190 -6.3190 -6.3187 -6.3187 -6.3045 -6.3045 -6.3038 -6.3038 -6.3033 -6.3033 -6.2941 -6.2941 -6.2928 -6.2928 -6.2833 -6.2833 -6.2712 -6.2712 -6.2260 -6.2260 -5.8482 -5.8482 -5.8463 -5.8463 -5.8403 -5.8403 -5.8398 -5.8398 -5.8362 -5.8362 -5.8357 -5.8357 -5.8346 -5.8346 -5.8339 -5.8339 -5.8330 -5.8330 -5.8280 -5.8280 -5.8268 -5.8268 -5.8220 -5.8220 -5.1946 -5.1946 -5.1441 -5.1441 -5.1319 -5.1319 -5.1306 -5.1306 -4.4777 -4.4777 -4.4026 -4.4026 -4.3386 -4.3386 -4.3113 -4.3113 -4.1890 -4.1890 -4.1595 -4.1595 -4.0509 -4.0509 -4.0256 -4.0256 0.9460 0.9460 1.0179 1.0179 2.2212 2.2212 2.3516 2.3516 2.6846 2.6846 2.7320 2.7320 4.2956 4.2956 4.3006 4.3006 5.2460 5.2460 5.2550 5.2550 6.3908 6.3908 6.8727 6.8727 6.8763 6.8763 7.1329 7.1329 7.3618 7.3618 7.4236 7.4236 7.6682 7.6682 7.6843 7.6843 7.7198 7.7198 8.1166 8.1166 8.1174 8.1174 8.2818 8.2818 8.8520 8.8520 8.8701 8.8701 9.6230 9.6230 9.6379 9.6379 9.8743 9.8743 9.8890 9.8890 9.9487 9.9487 9.9717 9.9717 10.0453 10.0453 10.2359 10.2359 10.2544 10.2544 10.3371 10.3371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9977 0.9977 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1371 ( 15066 PWs) bands (ev): -20.4818 -20.4818 -20.4818 -20.4818 -19.5151 -19.5151 -19.5151 -19.5151 -19.4499 -19.4499 -19.4499 -19.4499 -7.1693 -7.1693 -7.1684 -7.1684 -6.3937 -6.3937 -6.3771 -6.3771 -6.3196 -6.3196 -6.3191 -6.3191 -6.3047 -6.3047 -6.3034 -6.3034 -6.3033 -6.3033 -6.2941 -6.2941 -6.2928 -6.2928 -6.2836 -6.2836 -6.2721 -6.2721 -6.2257 -6.2257 -5.8491 -5.8491 -5.8446 -5.8446 -5.8419 -5.8419 -5.8401 -5.8401 -5.8358 -5.8358 -5.8357 -5.8357 -5.8349 -5.8349 -5.8340 -5.8340 -5.8314 -5.8314 -5.8281 -5.8281 -5.8275 -5.8275 -5.8216 -5.8216 -5.1915 -5.1915 -5.1471 -5.1471 -5.1357 -5.1357 -5.1267 -5.1267 -4.4779 -4.4779 -4.4025 -4.4025 -4.3430 -4.3430 -4.3081 -4.3081 -4.1808 -4.1808 -4.1654 -4.1654 -4.0520 -4.0520 -4.0256 -4.0256 0.9484 0.9484 1.0204 1.0204 2.2446 2.2446 2.3260 2.3260 2.6698 2.6698 2.7160 2.7160 4.3250 4.3250 4.3257 4.3257 5.2408 5.2408 5.2565 5.2565 6.5194 6.5194 6.8545 6.8545 6.9068 6.9068 6.9155 6.9155 7.3832 7.3832 7.4211 7.4211 7.7293 7.7293 7.7765 7.7765 7.8977 7.8977 7.9001 7.9001 7.9424 7.9424 8.2114 8.2114 8.8647 8.8647 8.8666 8.8666 9.6322 9.6322 9.6478 9.6478 9.6716 9.6716 9.7076 9.7076 9.7847 9.7847 9.8104 9.8104 10.4065 10.4065 10.4151 10.4151 10.5359 10.5359 10.5861 10.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2985 0.2985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.1371 ( 15006 PWs) bands (ev): -20.4862 -20.4862 -20.4860 -20.4860 -19.5134 -19.5134 -19.5132 -19.5132 -19.4483 -19.4483 -19.4479 -19.4479 -7.1714 -7.1714 -7.1708 -7.1708 -6.3721 -6.3721 -6.3491 -6.3491 -6.3105 -6.3105 -6.3069 -6.3069 -6.3039 -6.3039 -6.3037 -6.3037 -6.3019 -6.3019 -6.3017 -6.3017 -6.2954 -6.2954 -6.2896 -6.2896 -6.2270 -6.2270 -6.2019 -6.2019 -5.8510 -5.8510 -5.8501 -5.8501 -5.8484 -5.8484 -5.8472 -5.8472 -5.8433 -5.8433 -5.8420 -5.8420 -5.8403 -5.8403 -5.8393 -5.8393 -5.8160 -5.8160 -5.8108 -5.8108 -5.7979 -5.7979 -5.7915 -5.7915 -5.2056 -5.2056 -5.2018 -5.2018 -5.1134 -5.1134 -5.1071 -5.1071 -4.4824 -4.4824 -4.4541 -4.4541 -4.2992 -4.2992 -4.2680 -4.2680 -4.1579 -4.1579 -4.1299 -4.1299 -4.0528 -4.0528 -4.0221 -4.0221 0.2943 0.2943 0.3950 0.3950 2.3116 2.3116 2.4654 2.4654 3.2780 3.2780 3.2907 3.2907 4.9105 4.9105 4.9947 4.9947 5.1160 5.1160 5.3141 5.3141 6.1529 6.1529 6.2086 6.2086 6.6229 6.6229 6.7451 6.7451 6.9000 6.9000 6.9846 6.9846 6.9902 6.9902 7.0384 7.0384 7.2444 7.2444 7.3736 7.3736 7.5315 7.5315 7.9486 7.9486 8.6147 8.6147 8.7450 8.7450 8.8353 8.8353 9.0135 9.0135 9.4070 9.4070 9.5330 9.5330 9.9364 9.9364 10.1056 10.1056 10.3241 10.3241 10.5561 10.5561 10.6322 10.6322 10.9598 10.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.1371 ( 15033 PWs) bands (ev): -20.4837 -20.4837 -20.4836 -20.4836 -19.5149 -19.5149 -19.5138 -19.5138 -19.4497 -19.4497 -19.4485 -19.4485 -7.1693 -7.1693 -7.1690 -7.1690 -6.3894 -6.3894 -6.3664 -6.3664 -6.3156 -6.3156 -6.3112 -6.3112 -6.3031 -6.3031 -6.3026 -6.3026 -6.3009 -6.3009 -6.3006 -6.3006 -6.2950 -6.2950 -6.2907 -6.2907 -6.2419 -6.2419 -6.2158 -6.2158 -5.8486 -5.8486 -5.8476 -5.8476 -5.8457 -5.8457 -5.8442 -5.8442 -5.8406 -5.8406 -5.8397 -5.8397 -5.8376 -5.8376 -5.8372 -5.8372 -5.8234 -5.8234 -5.8215 -5.8215 -5.8117 -5.8117 -5.8080 -5.8080 -5.2156 -5.2156 -5.2058 -5.2058 -5.0977 -5.0977 -5.0938 -5.0938 -4.4666 -4.4666 -4.4465 -4.4465 -4.3209 -4.3209 -4.2974 -4.2974 -4.1728 -4.1728 -4.1525 -4.1525 -4.0422 -4.0422 -4.0223 -4.0223 0.6534 0.6534 0.7034 0.7034 2.5054 2.5054 2.5404 2.5404 2.6366 2.6366 2.6441 2.6441 4.9091 4.9091 4.9737 4.9737 5.0690 5.0690 5.3416 5.3416 6.1750 6.1750 6.2918 6.2918 6.4150 6.4150 6.6064 6.6064 7.2957 7.2957 7.4317 7.4317 7.4718 7.4718 7.5914 7.5914 7.7041 7.7041 7.7627 7.7627 7.9968 7.9968 8.1842 8.1842 8.9089 8.9089 8.9469 8.9469 9.0236 9.0236 9.1455 9.1455 9.5162 9.5162 9.6820 9.6820 9.9059 9.9059 9.9705 9.9705 10.0485 10.0485 10.2923 10.2923 10.4559 10.4559 10.7299 10.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7583 0.7583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.1371 ( 15065 PWs) bands (ev): -20.4824 -20.4824 -20.4824 -20.4824 -19.5153 -19.5153 -19.5143 -19.5143 -19.4502 -19.4502 -19.4491 -19.4491 -7.1690 -7.1690 -7.1684 -7.1684 -6.3943 -6.3943 -6.3738 -6.3738 -6.3190 -6.3190 -6.3149 -6.3149 -6.3045 -6.3045 -6.3031 -6.3031 -6.3021 -6.3021 -6.2969 -6.2969 -6.2947 -6.2947 -6.2876 -6.2876 -6.2566 -6.2566 -6.2225 -6.2225 -5.8489 -5.8489 -5.8450 -5.8450 -5.8435 -5.8435 -5.8425 -5.8425 -5.8388 -5.8388 -5.8373 -5.8373 -5.8358 -5.8358 -5.8346 -5.8346 -5.8288 -5.8288 -5.8264 -5.8264 -5.8202 -5.8202 -5.8170 -5.8170 -5.2106 -5.2106 -5.1889 -5.1889 -5.1068 -5.1068 -5.0980 -5.0980 -4.4720 -4.4720 -4.4235 -4.4235 -4.3385 -4.3385 -4.3061 -4.3061 -4.1781 -4.1781 -4.1573 -4.1573 -4.0482 -4.0482 -4.0220 -4.0220 0.8571 0.8571 0.9038 0.9038 2.3254 2.3254 2.3736 2.3736 2.6421 2.6421 2.6753 2.6753 4.5505 4.5505 4.6023 4.6023 5.1989 5.1989 5.3330 5.3330 6.3034 6.3034 6.5392 6.5392 6.6745 6.6745 6.8550 6.8550 7.3020 7.3020 7.3482 7.3482 7.5582 7.5582 7.5955 7.5955 8.0117 8.0117 8.1069 8.1069 8.2548 8.2548 8.5206 8.5206 8.6965 8.6965 8.7836 8.7836 9.2724 9.2724 9.3188 9.3188 9.4958 9.4958 9.6305 9.6305 9.7962 9.7962 10.0016 10.0016 10.3397 10.3397 10.3793 10.3793 10.5447 10.5447 10.6814 10.6814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1998 ev ! total energy = -1091.44529362 Ry Harris-Foulkes estimate = -1091.44529362 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -539.04444045 Ry hartree contribution = 355.94983959 Ry xc contribution = -311.18315814 Ry ewald contribution = -597.16709704 Ry smearing contrib. (-TS) = -0.00043758 Ry convergence has been achieved in 12 iterations Writing output data file Ba3Al3Ga2.save init_run : 6.38s CPU 6.76s WALL ( 1 calls) electrons : 266.64s CPU 272.78s WALL ( 1 calls) Called by init_run: wfcinit : 5.61s CPU 5.82s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 232.15s CPU 234.42s WALL ( 13 calls) sum_band : 30.54s CPU 32.43s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 3.94s CPU 6.01s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.93s CPU 1.07s WALL ( 459 calls) cegterg : 214.46s CPU 216.55s WALL ( 221 calls) Called by sum_band: sum_band:bec : 4.45s CPU 4.44s WALL ( 221 calls) addusdens : 2.34s CPU 4.07s WALL ( 13 calls) Called by *egterg: h_psi : 119.36s CPU 120.26s WALL ( 1132 calls) s_psi : 22.07s CPU 22.09s WALL ( 1132 calls) g_psi : 0.30s CPU 0.30s WALL ( 894 calls) cdiaghg : 46.14s CPU 46.72s WALL ( 1098 calls) cegterg:over : 10.88s CPU 10.94s WALL ( 894 calls) cegterg:upda : 9.86s CPU 9.75s WALL ( 894 calls) cegterg:last : 3.52s CPU 3.52s WALL ( 221 calls) cdiaghg:chol : 2.90s CPU 2.99s WALL ( 1098 calls) cdiaghg:inve : 2.36s CPU 2.33s WALL ( 1098 calls) cdiaghg:para : 4.14s CPU 4.22s WALL ( 2196 calls) Called by h_psi: h_psi:vloc : 81.48s CPU 82.30s WALL ( 1132 calls) h_psi:vnl : 37.08s CPU 37.13s WALL ( 1132 calls) add_vuspsi : 19.74s CPU 19.81s WALL ( 1132 calls) General routines calbec : 23.66s CPU 23.65s WALL ( 1353 calls) fft : 0.24s CPU 0.24s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 90.34s CPU 90.99s WALL ( 435120 calls) interpolate : 0.11s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 28.85s CPU 29.25s WALL ( 435621 calls) PWSCF : 4m41.13s CPU 4m51.92s WALL This run was terminated on: 19:19:53 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=