Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:23:29 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 36 10 2549 2122 306 Max 42 37 11 2557 2147 311 Sum 2959 2629 729 183803 153639 22225 bravais-lattice index = 14 lattice parameter (alat) = 10.7544 a.u. unit-cell volume = 3527.8017 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.754431 celldm(2)= 1.520155 celldm(3)= 1.865753 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.520155 0.000000 ) a(3) = ( 0.000000 0.000000 1.865753 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.657828 -0.000000 ) b(3) = ( 0.000000 0.000000 0.535977 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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) Pb 14.00 207.20000 Pb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1786589), wk = 0.0555556 k( 3) = ( 0.0000000 0.2192759 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2192759 0.1786589), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1786589), wk = 0.1111111 k( 7) = ( 0.2500000 0.2192759 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2192759 0.1786589), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1786589), wk = 0.0555556 k( 11) = ( -0.5000000 0.2192759 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2192759 0.1786589), wk = 0.0555556 k( 13) = ( 0.0000000 0.2192759 -0.1786589), wk = 0.0555556 k( 14) = ( -0.2500000 0.2192759 -0.1786589), wk = 0.1111111 k( 15) = ( 0.5000000 0.2192759 -0.1786589), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 183803 G-vectors FFT dimensions: ( 50, 75, 96) Smooth grid: 153639 G-vectors FFT dimensions: ( 48, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 550, 164) NL pseudopotentials 1.75 Mb ( 275, 416) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2553) G-vector shells 0.01 Mb ( 1297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.51 Mb ( 550, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.08 Mb ( 416, 2, 164) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 135.85956, renormalised to 136.00000 Starting wfc are 152 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 7.7 secs per-process dynamical memory: 63.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 = 1.03E-04, avg # of iterations = 9.3 total cpu time spent up to now is 53.4 secs total energy = -1042.87919723 Ry Harris-Foulkes estimate = -1042.91584452 Ry estimated scf accuracy < 0.13753341 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 69.7 secs total energy = -1042.88966266 Ry Harris-Foulkes estimate = -1042.90454656 Ry estimated scf accuracy < 0.02728494 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 4.4 total cpu time spent up to now is 89.7 secs total energy = -1042.89550817 Ry Harris-Foulkes estimate = -1042.90569227 Ry estimated scf accuracy < 0.02550182 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 2.2 total cpu time spent up to now is 104.0 secs total energy = -1042.90039546 Ry Harris-Foulkes estimate = -1042.90073407 Ry estimated scf accuracy < 0.00120218 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-07, avg # of iterations = 6.0 total cpu time spent up to now is 124.6 secs total energy = -1042.90073082 Ry Harris-Foulkes estimate = -1042.90081054 Ry estimated scf accuracy < 0.00019397 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.3 total cpu time spent up to now is 139.4 secs total energy = -1042.90076874 Ry Harris-Foulkes estimate = -1042.90077217 Ry estimated scf accuracy < 0.00001026 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 3.9 total cpu time spent up to now is 157.8 secs total energy = -1042.90077064 Ry Harris-Foulkes estimate = -1042.90077302 Ry estimated scf accuracy < 0.00000561 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 172.3 secs total energy = -1042.90077168 Ry Harris-Foulkes estimate = -1042.90077319 Ry estimated scf accuracy < 0.00000576 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 2.1 total cpu time spent up to now is 185.4 secs total energy = -1042.90077234 Ry Harris-Foulkes estimate = -1042.90077253 Ry estimated scf accuracy < 0.00000047 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 3.5 total cpu time spent up to now is 200.4 secs total energy = -1042.90077243 Ry Harris-Foulkes estimate = -1042.90077252 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.1 total cpu time spent up to now is 213.6 secs total energy = -1042.90077248 Ry Harris-Foulkes estimate = -1042.90077248 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-12, avg # of iterations = 3.0 total cpu time spent up to now is 229.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19211 PWs) bands (ev): -20.2923 -20.2923 -20.2813 -20.2813 -20.2735 -20.2735 -20.2685 -20.2685 -19.9773 -19.9773 -19.9701 -19.9701 -19.9558 -19.9558 -19.9538 -19.9538 -8.9210 -8.9210 -8.9199 -8.9199 -8.9174 -8.9174 -8.9163 -8.9163 -8.9077 -8.9077 -8.9063 -8.9063 -8.9029 -8.9029 -8.9024 -8.9024 -6.9952 -6.9952 -6.9951 -6.9951 -6.9674 -6.9674 -6.9571 -6.9571 -6.8095 -6.8095 -6.7744 -6.7744 -6.6779 -6.6779 -6.6397 -6.6397 -6.3765 -6.3765 -6.3729 -6.3729 -6.3667 -6.3667 -6.3650 -6.3650 -6.3475 -6.3475 -6.3469 -6.3469 -6.3362 -6.3362 -6.3273 -6.3273 -6.3256 -6.3256 -6.2820 -6.2820 -6.2434 -6.2434 -6.2426 -6.2426 -5.0760 -5.0760 -5.0065 -5.0065 -4.9819 -4.9819 -4.9706 -4.9706 -4.9617 -4.9617 -4.9364 -4.9364 -4.8698 -4.8698 -4.8568 -4.8568 -4.7231 -4.7231 -4.6650 -4.6650 -4.6215 -4.6215 -4.5984 -4.5984 -4.5737 -4.5737 -4.5444 -4.5444 -4.4882 -4.4882 -4.4648 -4.4648 0.4914 0.4914 0.8912 0.8912 0.9223 0.9223 0.9508 0.9508 6.2831 6.2831 6.3987 6.3987 6.8601 6.8601 6.9022 6.9022 7.0676 7.0676 7.0816 7.0816 7.3749 7.3749 7.5634 7.5634 7.6941 7.6941 7.8062 7.8062 8.2117 8.2117 8.3100 8.3100 8.3693 8.3693 8.5581 8.5581 8.9153 8.9153 8.9932 8.9932 9.0879 9.0879 9.2857 9.2857 9.3764 9.3764 9.5850 9.5850 9.6659 9.6659 9.9000 9.9000 10.0015 10.0015 10.1643 10.1643 10.2479 10.2479 10.3363 10.3364 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 0.9999 0.9999 0.9043 0.9043 0.1078 0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1787 ( 19218 PWs) bands (ev): -20.2899 -20.2899 -20.2846 -20.2846 -20.2717 -20.2717 -20.2694 -20.2694 -19.9756 -19.9756 -19.9720 -19.9720 -19.9552 -19.9552 -19.9542 -19.9542 -8.9203 -8.9203 -8.9196 -8.9196 -8.9176 -8.9176 -8.9169 -8.9169 -8.9075 -8.9075 -8.9067 -8.9067 -8.9028 -8.9028 -8.9026 -8.9026 -6.9970 -6.9970 -6.9835 -6.9835 -6.9764 -6.9764 -6.9604 -6.9604 -6.8019 -6.8019 -6.7850 -6.7850 -6.6654 -6.6654 -6.6474 -6.6474 -6.3746 -6.3746 -6.3726 -6.3726 -6.3649 -6.3649 -6.3606 -6.3606 -6.3479 -6.3479 -6.3446 -6.3446 -6.3400 -6.3400 -6.3350 -6.3350 -6.3099 -6.3099 -6.2803 -6.2803 -6.2583 -6.2583 -6.2423 -6.2423 -5.0640 -5.0640 -5.0292 -5.0292 -4.9981 -4.9981 -4.9919 -4.9919 -4.9238 -4.9238 -4.9125 -4.9125 -4.8845 -4.8845 -4.8567 -4.8567 -4.7052 -4.7052 -4.6664 -4.6664 -4.6081 -4.6081 -4.6002 -4.6002 -4.5853 -4.5853 -4.5328 -4.5328 -4.5070 -4.5070 -4.4785 -4.4785 0.5937 0.5937 0.7989 0.7989 0.9181 0.9181 0.9512 0.9512 6.3810 6.3810 6.5083 6.5083 6.6043 6.6043 6.7960 6.7960 7.0512 7.0512 7.1645 7.1645 7.3531 7.3531 7.4620 7.4620 7.6324 7.6324 7.7853 7.7853 8.2125 8.2125 8.2707 8.2707 8.6104 8.6104 8.8922 8.8922 8.9118 8.9118 9.0743 9.0743 9.1795 9.1795 9.2053 9.2053 9.3503 9.3503 9.4834 9.4834 9.6995 9.6995 9.7822 9.7822 9.8166 9.8166 9.8635 9.8635 10.0115 10.0115 10.4355 10.4356 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 0.9999 0.9999 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2193-0.0000 ( 19170 PWs) bands (ev): -20.2876 -20.2876 -20.2782 -20.2782 -20.2781 -20.2781 -20.2717 -20.2717 -19.9770 -19.9770 -19.9735 -19.9735 -19.9538 -19.9538 -19.9527 -19.9527 -8.9206 -8.9206 -8.9200 -8.9200 -8.9174 -8.9174 -8.9169 -8.9169 -8.9067 -8.9067 -8.9060 -8.9060 -8.9036 -8.9036 -8.9034 -8.9034 -7.0032 -7.0032 -6.9945 -6.9945 -6.9742 -6.9742 -6.9640 -6.9640 -6.7625 -6.7625 -6.7585 -6.7585 -6.6954 -6.6954 -6.6673 -6.6673 -6.3780 -6.3780 -6.3757 -6.3757 -6.3676 -6.3676 -6.3644 -6.3644 -6.3552 -6.3552 -6.3507 -6.3507 -6.3331 -6.3331 -6.3265 -6.3265 -6.3127 -6.3127 -6.2871 -6.2871 -6.2400 -6.2400 -6.2371 -6.2371 -5.0438 -5.0438 -5.0071 -5.0071 -4.9848 -4.9848 -4.9734 -4.9734 -4.9533 -4.9533 -4.9203 -4.9203 -4.8988 -4.8988 -4.8681 -4.8681 -4.7101 -4.7101 -4.6911 -4.6911 -4.6353 -4.6353 -4.5804 -4.5804 -4.5628 -4.5628 -4.5464 -4.5464 -4.4997 -4.4997 -4.4716 -4.4716 0.6115 0.6115 0.8147 0.8147 0.9377 0.9377 0.9556 0.9556 6.2591 6.2591 6.3766 6.3766 6.4403 6.4403 6.6740 6.6740 7.0706 7.0706 7.2509 7.2509 7.4222 7.4222 7.4591 7.4591 7.5340 7.5340 7.5805 7.5805 7.9057 7.9057 8.2025 8.2025 8.5417 8.5417 8.9604 8.9604 9.1171 9.1171 9.2196 9.2196 9.3265 9.3265 9.5248 9.5248 9.6321 9.6321 9.6411 9.6411 9.6787 9.6787 9.7300 9.7300 9.9597 9.9597 10.0428 10.0428 10.3352 10.3352 10.3836 10.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2193 0.1787 ( 19201 PWs) bands (ev): -20.2857 -20.2857 -20.2817 -20.2817 -20.2754 -20.2754 -20.2729 -20.2729 -19.9761 -19.9761 -19.9743 -19.9743 -19.9536 -19.9536 -19.9530 -19.9530 -8.9198 -8.9198 -8.9193 -8.9193 -8.9180 -8.9180 -8.9175 -8.9175 -8.9066 -8.9066 -8.9062 -8.9062 -8.9036 -8.9036 -8.9035 -8.9035 -6.9963 -6.9963 -6.9912 -6.9912 -6.9786 -6.9786 -6.9735 -6.9735 -6.7610 -6.7610 -6.7587 -6.7587 -6.6864 -6.6864 -6.6728 -6.6728 -6.3766 -6.3766 -6.3758 -6.3758 -6.3681 -6.3681 -6.3637 -6.3637 -6.3542 -6.3542 -6.3527 -6.3527 -6.3349 -6.3349 -6.3319 -6.3319 -6.2967 -6.2967 -6.2796 -6.2796 -6.2514 -6.2514 -6.2426 -6.2426 -5.0428 -5.0428 -5.0261 -5.0261 -4.9922 -4.9922 -4.9836 -4.9836 -4.9262 -4.9262 -4.9047 -4.9047 -4.8888 -4.8888 -4.8700 -4.8700 -4.7062 -4.7062 -4.6915 -4.6915 -4.6419 -4.6419 -4.5957 -4.5957 -4.5687 -4.5687 -4.5572 -4.5572 -4.4851 -4.4851 -4.4706 -4.4706 0.6914 0.6914 0.8375 0.8375 0.8696 0.8696 0.9291 0.9291 6.2704 6.2704 6.3601 6.3601 6.3968 6.3968 6.4932 6.4932 7.1108 7.1108 7.2306 7.2306 7.4039 7.4039 7.5288 7.5288 7.6381 7.6381 7.6888 7.6888 7.9803 7.9803 8.1260 8.1260 8.7725 8.7725 9.0898 9.0898 9.1100 9.1100 9.1195 9.1195 9.3006 9.3006 9.3351 9.3351 9.4575 9.4575 9.6138 9.6138 9.6469 9.6469 9.7303 9.7303 9.9424 9.9424 10.1349 10.1349 10.2805 10.2805 10.3661 10.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 19199 PWs) bands (ev): -20.2883 -20.2883 -20.2806 -20.2806 -20.2725 -20.2725 -20.2690 -20.2690 -19.9738 -19.9738 -19.9698 -19.9698 -19.9586 -19.9586 -19.9583 -19.9583 -8.9210 -8.9210 -8.9185 -8.9185 -8.9157 -8.9157 -8.9147 -8.9147 -8.9068 -8.9068 -8.9057 -8.9057 -8.9033 -8.9033 -8.9026 -8.9026 -6.9944 -6.9944 -6.9770 -6.9770 -6.9657 -6.9657 -6.9490 -6.9490 -6.7932 -6.7932 -6.7735 -6.7735 -6.6979 -6.6979 -6.6704 -6.6704 -6.3747 -6.3747 -6.3684 -6.3684 -6.3646 -6.3646 -6.3618 -6.3618 -6.3506 -6.3506 -6.3490 -6.3490 -6.3415 -6.3415 -6.3391 -6.3391 -6.3155 -6.3155 -6.2916 -6.2916 -6.2698 -6.2698 -6.2433 -6.2433 -5.0754 -5.0754 -5.0200 -5.0200 -5.0157 -5.0157 -4.9794 -4.9794 -4.9722 -4.9722 -4.9241 -4.9241 -4.8840 -4.8840 -4.8745 -4.8745 -4.7186 -4.7186 -4.6438 -4.6438 -4.5992 -4.5992 -4.5887 -4.5887 -4.5625 -4.5625 -4.5506 -4.5506 -4.5221 -4.5221 -4.4876 -4.4876 0.6685 0.6685 0.8890 0.8890 0.9253 0.9253 0.9636 0.9636 6.4503 6.4503 6.5673 6.5673 6.6405 6.6405 6.8159 6.8159 7.1523 7.1523 7.3351 7.3351 7.3891 7.3891 7.5372 7.5372 7.6305 7.6305 7.7658 7.7658 8.0417 8.0417 8.1096 8.1096 8.7884 8.7884 8.8928 8.8928 8.9363 8.9363 9.0671 9.0671 9.1383 9.1383 9.2255 9.2255 9.4694 9.4694 9.7296 9.7296 9.7623 9.7623 9.8136 9.8136 9.8416 9.8416 9.9398 9.9398 10.2246 10.2246 10.3259 10.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1787 ( 19182 PWs) bands (ev): -20.2865 -20.2865 -20.2828 -20.2828 -20.2713 -20.2713 -20.2697 -20.2697 -19.9728 -19.9728 -19.9708 -19.9708 -19.9585 -19.9585 -19.9583 -19.9583 -8.9198 -8.9198 -8.9182 -8.9182 -8.9164 -8.9164 -8.9153 -8.9153 -8.9066 -8.9066 -8.9061 -8.9061 -8.9034 -8.9034 -8.9026 -8.9026 -6.9908 -6.9908 -6.9803 -6.9803 -6.9650 -6.9650 -6.9500 -6.9500 -6.7919 -6.7919 -6.7752 -6.7752 -6.6918 -6.6918 -6.6771 -6.6771 -6.3776 -6.3776 -6.3706 -6.3706 -6.3619 -6.3619 -6.3574 -6.3574 -6.3510 -6.3510 -6.3485 -6.3485 -6.3391 -6.3391 -6.3378 -6.3378 -6.3116 -6.3116 -6.2954 -6.2954 -6.2669 -6.2669 -6.2506 -6.2506 -5.0788 -5.0788 -5.0362 -5.0362 -5.0071 -5.0071 -4.9975 -4.9975 -4.9319 -4.9319 -4.9152 -4.9152 -4.8850 -4.8850 -4.8801 -4.8801 -4.7084 -4.7084 -4.6664 -4.6664 -4.6181 -4.6181 -4.5891 -4.5891 -4.5647 -4.5647 -4.5360 -4.5360 -4.5155 -4.5155 -4.4920 -4.4920 0.7342 0.7342 0.8592 0.8592 0.9137 0.9137 0.9502 0.9502 6.3816 6.3816 6.4737 6.4737 6.7157 6.7157 6.8348 6.8348 7.2199 7.2199 7.3174 7.3174 7.4187 7.4187 7.5445 7.5445 7.6185 7.6185 7.6928 7.6928 7.9459 7.9459 8.1066 8.1066 8.8167 8.8167 8.9212 8.9212 8.9934 8.9934 9.0712 9.0712 9.1456 9.1456 9.2289 9.2289 9.3619 9.3619 9.4503 9.4503 9.8659 9.8659 9.9720 9.9720 10.1495 10.1495 10.1942 10.1942 10.2369 10.2369 10.4608 10.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2193-0.0000 ( 19195 PWs) bands (ev): -20.2843 -20.2843 -20.2777 -20.2777 -20.2764 -20.2764 -20.2719 -20.2719 -19.9738 -19.9738 -19.9719 -19.9719 -19.9575 -19.9575 -19.9572 -19.9572 -8.9209 -8.9209 -8.9183 -8.9183 -8.9162 -8.9162 -8.9148 -8.9148 -8.9065 -8.9065 -8.9053 -8.9053 -8.9037 -8.9037 -8.9033 -8.9033 -6.9907 -6.9907 -6.9812 -6.9812 -6.9709 -6.9709 -6.9543 -6.9543 -6.7732 -6.7732 -6.7583 -6.7583 -6.7130 -6.7130 -6.6848 -6.6848 -6.3777 -6.3777 -6.3730 -6.3730 -6.3629 -6.3629 -6.3573 -6.3573 -6.3540 -6.3540 -6.3515 -6.3515 -6.3404 -6.3404 -6.3382 -6.3382 -6.3099 -6.3099 -6.2922 -6.2922 -6.2682 -6.2682 -6.2405 -6.2405 -5.0560 -5.0560 -5.0198 -5.0198 -4.9947 -4.9947 -4.9791 -4.9791 -4.9482 -4.9482 -4.9344 -4.9344 -4.9008 -4.9008 -4.8817 -4.8817 -4.7232 -4.7232 -4.6912 -4.6912 -4.6311 -4.6311 -4.5834 -4.5834 -4.5621 -4.5621 -4.5376 -4.5376 -4.5028 -4.5028 -4.4729 -4.4729 0.7386 0.7386 0.8495 0.8495 0.9352 0.9352 0.9715 0.9715 6.3197 6.3197 6.3785 6.3785 6.5280 6.5280 6.7583 6.7583 7.1769 7.1769 7.2992 7.2992 7.3517 7.3517 7.4861 7.4861 7.6307 7.6307 7.7158 7.7158 7.8715 7.8715 7.9901 7.9901 8.9950 8.9950 9.0493 9.0493 9.1700 9.1700 9.2015 9.2015 9.3004 9.3004 9.3353 9.3353 9.3862 9.3862 9.6468 9.6468 9.6668 9.6668 9.8175 9.8175 9.9017 9.9017 9.9705 9.9705 10.1488 10.1488 10.5462 10.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2193 0.1787 ( 19206 PWs) bands (ev): -20.2830 -20.2830 -20.2800 -20.2800 -20.2746 -20.2746 -20.2727 -20.2727 -19.9733 -19.9733 -19.9724 -19.9724 -19.9574 -19.9574 -19.9573 -19.9573 -8.9196 -8.9196 -8.9178 -8.9178 -8.9168 -8.9168 -8.9157 -8.9157 -8.9062 -8.9062 -8.9056 -8.9056 -8.9038 -8.9038 -8.9033 -8.9033 -6.9878 -6.9878 -6.9826 -6.9826 -6.9678 -6.9678 -6.9590 -6.9590 -6.7707 -6.7707 -6.7602 -6.7602 -6.7073 -6.7073 -6.6914 -6.6914 -6.3784 -6.3784 -6.3747 -6.3747 -6.3643 -6.3643 -6.3586 -6.3586 -6.3530 -6.3530 -6.3499 -6.3499 -6.3386 -6.3386 -6.3374 -6.3374 -6.3019 -6.3019 -6.2907 -6.2907 -6.2664 -6.2664 -6.2509 -6.2509 -5.0620 -5.0620 -5.0343 -5.0343 -4.9834 -4.9834 -4.9710 -4.9710 -4.9426 -4.9426 -4.9210 -4.9210 -4.9036 -4.9036 -4.8838 -4.8838 -4.7237 -4.7237 -4.7018 -4.7018 -4.6364 -4.6364 -4.6082 -4.6082 -4.5459 -4.5459 -4.5296 -4.5296 -4.4949 -4.4949 -4.4798 -4.4798 0.7907 0.7907 0.8715 0.8715 0.9006 0.9006 0.9419 0.9419 6.3251 6.3251 6.4277 6.4277 6.4606 6.4606 6.6152 6.6152 7.1740 7.1740 7.2585 7.2585 7.4193 7.4193 7.4786 7.4786 7.6707 7.6707 7.7627 7.7627 7.9341 7.9341 8.0279 8.0279 8.9653 8.9653 9.0509 9.0509 9.0875 9.0875 9.1368 9.1368 9.2185 9.2185 9.2740 9.2740 9.4881 9.4881 9.5793 9.5793 9.7383 9.7383 9.9114 9.9114 9.9574 9.9574 10.0514 10.0514 10.3632 10.3632 10.4588 10.4588 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 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-4.6870 -4.6870 -4.6870 -4.6870 -4.6227 -4.6227 -4.6227 -4.6227 -4.5442 -4.5442 -4.5442 -4.5442 -4.4970 -4.4970 -4.4970 -4.4970 0.8902 0.8902 0.8902 0.8902 0.9297 0.9297 0.9297 0.9297 6.4226 6.4226 6.4226 6.4226 6.7724 6.7724 6.7724 6.7724 7.3738 7.3738 7.3738 7.3738 7.4374 7.4374 7.4374 7.4374 7.9666 7.9666 7.9666 7.9666 8.1556 8.1556 8.1556 8.1556 8.7874 8.7874 8.7874 8.7874 8.9938 8.9938 8.9938 8.9938 9.2620 9.2620 9.2620 9.2620 9.5710 9.5710 9.5710 9.5710 9.8510 9.8510 9.8510 9.8510 9.9673 9.9673 9.9673 9.9673 10.3089 10.3089 10.3089 10.3089 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 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10.1238 10.1264 10.1264 10.3339 10.3339 10.3610 10.3610 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 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9.9942 10.0089 10.0089 10.4002 10.4003 10.4216 10.4217 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 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-8.9056 -8.9056 -8.9038 -8.9038 -8.9033 -8.9033 -6.9878 -6.9878 -6.9826 -6.9826 -6.9678 -6.9678 -6.9590 -6.9590 -6.7707 -6.7707 -6.7602 -6.7602 -6.7073 -6.7073 -6.6914 -6.6914 -6.3784 -6.3784 -6.3747 -6.3747 -6.3643 -6.3643 -6.3586 -6.3586 -6.3530 -6.3530 -6.3499 -6.3499 -6.3386 -6.3386 -6.3374 -6.3374 -6.3019 -6.3019 -6.2907 -6.2907 -6.2664 -6.2664 -6.2509 -6.2509 -5.0620 -5.0620 -5.0343 -5.0343 -4.9834 -4.9834 -4.9710 -4.9710 -4.9426 -4.9426 -4.9210 -4.9210 -4.9036 -4.9036 -4.8838 -4.8838 -4.7237 -4.7237 -4.7018 -4.7018 -4.6364 -4.6364 -4.6082 -4.6082 -4.5459 -4.5459 -4.5295 -4.5295 -4.4949 -4.4949 -4.4797 -4.4797 0.7907 0.7907 0.8715 0.8715 0.9006 0.9006 0.9419 0.9419 6.3251 6.3251 6.4277 6.4277 6.4606 6.4606 6.6152 6.6152 7.1740 7.1740 7.2585 7.2585 7.4193 7.4193 7.4786 7.4786 7.6707 7.6707 7.7627 7.7627 7.9341 7.9341 8.0279 8.0279 8.9653 8.9653 9.0509 9.0509 9.0875 9.0875 9.1368 9.1368 9.2185 9.2185 9.2741 9.2741 9.4881 9.4881 9.5793 9.5793 9.7383 9.7383 9.9114 9.9114 9.9574 9.9574 10.0514 10.0514 10.3632 10.3632 10.4588 10.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.2193-0.1787 ( 19210 PWs) bands (ev): -20.2791 -20.2791 -20.2791 -20.2791 -20.2734 -20.2734 -20.2734 -20.2734 -19.9663 -19.9663 -19.9663 -19.9663 -19.9657 -19.9657 -19.9657 -19.9657 -8.9184 -8.9184 -8.9173 -8.9173 -8.9154 -8.9154 -8.9144 -8.9144 -8.9049 -8.9049 -8.9049 -8.9049 -8.9039 -8.9039 -8.9038 -8.9038 -6.9769 -6.9769 -6.9748 -6.9748 -6.9507 -6.9507 -6.9493 -6.9493 -6.7646 -6.7646 -6.7552 -6.7552 -6.7403 -6.7403 -6.7249 -6.7249 -6.3702 -6.3702 -6.3689 -6.3689 -6.3644 -6.3644 -6.3629 -6.3629 -6.3502 -6.3502 -6.3463 -6.3463 -6.3422 -6.3422 -6.3408 -6.3408 -6.2997 -6.2997 -6.2995 -6.2995 -6.2811 -6.2811 -6.2751 -6.2751 -5.0433 -5.0433 -5.0351 -5.0351 -4.9907 -4.9907 -4.9832 -4.9832 -4.9569 -4.9569 -4.9552 -4.9552 -4.9052 -4.9052 -4.9031 -4.9031 -4.7168 -4.7168 -4.6972 -4.6972 -4.6519 -4.6519 -4.6293 -4.6293 -4.5253 -4.5253 -4.5185 -4.5185 -4.4904 -4.4904 -4.4873 -4.4873 0.9089 0.9089 0.9108 0.9108 0.9287 0.9287 0.9315 0.9315 6.3131 6.3131 6.3357 6.3357 6.5688 6.5688 6.6051 6.6051 7.3447 7.3447 7.4243 7.4243 7.4571 7.4571 7.5977 7.5977 7.8735 7.8735 7.9537 7.9537 7.9574 7.9574 8.0383 8.0383 8.9342 8.9342 8.9549 8.9549 9.1220 9.1220 9.1328 9.1328 9.3346 9.3346 9.3429 9.3429 9.4768 9.4768 9.5035 9.5035 9.8106 9.8106 9.8208 9.8208 9.9942 9.9942 10.0089 10.0089 10.4002 10.4002 10.4216 10.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3405 ev ! total energy = -1042.90077248 Ry Harris-Foulkes estimate = -1042.90077248 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -286.06675151 Ry hartree contribution = 205.86468918 Ry xc contribution = -291.72420649 Ry ewald contribution = -670.97446293 Ry smearing contrib. (-TS) = -0.00004072 Ry convergence has been achieved in 12 iterations Writing output data file Ba2Pb.save init_run : 4.64s CPU 4.81s WALL ( 1 calls) electrons : 220.29s CPU 222.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.23s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 192.67s CPU 194.20s WALL ( 13 calls) sum_band : 25.15s CPU 25.41s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.09s WALL ( 13 calls) newd : 2.34s CPU 2.40s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.38s WALL ( 405 calls) cegterg : 185.80s CPU 187.19s WALL ( 195 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.03s WALL ( 195 calls) addusdens : 0.96s CPU 0.97s WALL ( 13 calls) Called by *egterg: h_psi : 110.40s CPU 111.75s WALL ( 975 calls) s_psi : 14.24s CPU 14.22s WALL ( 975 calls) g_psi : 0.16s CPU 0.18s WALL ( 765 calls) cdiaghg : 40.96s CPU 41.12s WALL ( 945 calls) cegterg:over : 8.80s CPU 8.76s WALL ( 765 calls) cegterg:upda : 6.99s CPU 7.04s WALL ( 765 calls) cegterg:last : 2.61s CPU 2.57s WALL ( 195 calls) cdiaghg:chol : 1.99s CPU 2.05s WALL ( 945 calls) cdiaghg:inve : 1.57s CPU 1.60s WALL ( 945 calls) cdiaghg:para : 3.30s CPU 3.25s WALL ( 1890 calls) Called by h_psi: h_psi:vloc : 88.69s CPU 90.05s WALL ( 975 calls) h_psi:vnl : 21.37s CPU 21.35s WALL ( 975 calls) add_vuspsi : 11.18s CPU 11.17s WALL ( 975 calls) General routines calbec : 13.98s CPU 13.98s WALL ( 1170 calls) fft : 0.29s CPU 0.25s WALL ( 397 calls) ffts : 0.07s CPU 0.06s WALL ( 104 calls) fftw : 101.13s CPU 102.69s WALL ( 402360 calls) interpolate : 0.16s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 58.73s CPU 59.84s WALL ( 402861 calls) PWSCF : 3m54.94s CPU 3m59.86s WALL This run was terminated on: 22:27:29 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=