Program PWSCF v.5.1.1 starts on 22Jul2015 at 4:31:50 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 31 8 5314 2508 354 Max 53 32 9 5325 2540 367 Sum 3359 2041 557 340467 161547 23107 bravais-lattice index = 14 lattice parameter (alat) = 12.4703 a.u. unit-cell volume = 4728.4959 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.470302 celldm(2)= 1.029398 celldm(3)= 2.368692 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 1.029398 0.000000 ) a(3) = ( 0.000000 0.000000 2.368692 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.971441 -0.000000 ) b(3) = ( 0.000000 0.000000 0.422174 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Bi 5.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5146992 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5146992 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1843461 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1843461 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5146992 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5146992 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1843461 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1843461 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1407246), wk = 0.0266667 k( 3) = ( 0.0000000 0.1942882 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1942882 0.1407246), wk = 0.0533333 k( 5) = ( 0.0000000 0.3885765 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3885765 0.1407246), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1407246), wk = 0.0533333 k( 9) = ( 0.2000000 0.1942882 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1942882 0.1407246), wk = 0.1066667 k( 11) = ( 0.2000000 0.3885765 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3885765 0.1407246), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1407246), wk = 0.0533333 k( 15) = ( 0.4000000 0.1942882 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1942882 0.1407246), wk = 0.1066667 k( 17) = ( 0.4000000 0.3885765 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3885765 0.1407246), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 340467 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 161547 G-vectors FFT dimensions: ( 54, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 660, 168) NL pseudopotentials 2.34 Mb ( 330, 464) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5325) G-vector shells 0.02 Mb ( 2689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.77 Mb ( 660, 672) Each subspace H/S matrix 6.89 Mb ( 672, 672) Each matrix 2.38 Mb ( 464, 2, 168) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 139.92889, renormalised to 140.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 107.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.87E-05, avg # of iterations = 8.7 total cpu time spent up to now is 102.2 secs total energy = -696.39933138 Ry Harris-Foulkes estimate = -696.41372687 Ry estimated scf accuracy < 0.11636933 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 1.4 total cpu time spent up to now is 120.5 secs total energy = -696.40609394 Ry Harris-Foulkes estimate = -696.40528764 Ry estimated scf accuracy < 0.04047707 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 1.3 total cpu time spent up to now is 138.6 secs total energy = -696.40940638 Ry Harris-Foulkes estimate = -696.40761284 Ry estimated scf accuracy < 0.01024892 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 6.1 total cpu time spent up to now is 170.8 secs total energy = -696.41016388 Ry Harris-Foulkes estimate = -696.41057475 Ry estimated scf accuracy < 0.00177971 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 4.3 total cpu time spent up to now is 198.1 secs total energy = -696.41048733 Ry Harris-Foulkes estimate = -696.41052811 Ry estimated scf accuracy < 0.00022725 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 222.3 secs total energy = -696.41051930 Ry Harris-Foulkes estimate = -696.41056638 Ry estimated scf accuracy < 0.00009280 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 3.3 total cpu time spent up to now is 248.1 secs total energy = -696.41054286 Ry Harris-Foulkes estimate = -696.41056355 Ry estimated scf accuracy < 0.00004552 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 269.3 secs total energy = -696.41054693 Ry Harris-Foulkes estimate = -696.41054859 Ry estimated scf accuracy < 0.00000310 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 297.4 secs total energy = -696.41054817 Ry Harris-Foulkes estimate = -696.41054825 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.1 total cpu time spent up to now is 318.6 secs total energy = -696.41054822 Ry Harris-Foulkes estimate = -696.41054822 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 350.4 secs total energy = -696.41054825 Ry Harris-Foulkes estimate = -696.41054827 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 2.7 total cpu time spent up to now is 372.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20151 PWs) bands (ev): -29.0215 -29.0215 -29.0214 -29.0214 -29.0156 -29.0156 -29.0156 -29.0156 -28.9475 -28.9475 -28.9474 -28.9474 -28.9447 -28.9447 -28.9447 -28.9447 -11.8545 -11.8545 -11.8541 -11.8541 -11.8286 -11.8286 -11.8243 -11.8243 -11.7867 -11.7867 -11.7864 -11.7864 -11.7678 -11.7678 -11.7638 -11.7638 -10.7496 -10.7496 -10.7464 -10.7464 -10.7126 -10.7126 -10.7039 -10.7039 -10.6942 -10.6942 -10.6930 -10.6930 -10.6747 -10.6747 -10.6739 -10.6739 -10.6717 -10.6717 -10.6615 -10.6615 -10.6441 -10.6441 -10.6321 -10.6321 -10.6302 -10.6302 -10.6264 -10.6264 -10.6123 -10.6123 -10.6064 -10.6064 -4.9794 -4.9794 -4.6728 -4.6728 -4.2277 -4.2277 -3.8360 -3.8360 -3.8240 -3.8240 -3.6312 -3.6312 -3.2129 -3.2129 -3.0007 -3.0007 -2.9841 -2.9841 -2.5601 -2.5601 -2.5574 -2.5574 -2.4577 -2.4577 2.6426 2.6426 3.3023 3.3023 3.3278 3.3278 3.4734 3.4734 3.5773 3.5773 3.7646 3.7646 3.9826 3.9826 4.0431 4.0431 4.0453 4.0453 4.3307 4.3307 4.4051 4.4051 4.6026 4.6026 4.8916 4.8916 4.9322 4.9322 5.0420 5.0420 5.1911 5.1911 5.2916 5.2916 5.2946 5.2946 5.3663 5.3663 5.3915 5.3915 5.4621 5.4621 5.4791 5.4791 5.7165 5.7165 5.8772 5.8772 5.9594 5.9594 6.0592 6.0592 6.1947 6.1947 6.7052 6.7052 7.4842 7.4842 7.6955 7.6955 7.7605 7.7605 7.7890 7.7890 8.2529 8.2529 8.4505 8.4505 8.9878 8.9878 9.0460 9.0460 9.0836 9.0836 9.2676 9.2677 9.3985 9.3985 9.5265 9.5267 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1407 ( 20184 PWs) bands (ev): -29.0215 -29.0215 -29.0215 -29.0215 -29.0156 -29.0156 -29.0156 -29.0156 -28.9475 -28.9475 -28.9474 -28.9474 -28.9447 -28.9447 -28.9447 -28.9447 -11.8544 -11.8544 -11.8542 -11.8542 -11.8276 -11.8276 -11.8255 -11.8255 -11.7866 -11.7866 -11.7865 -11.7865 -11.7667 -11.7667 -11.7647 -11.7647 -10.7488 -10.7488 -10.7472 -10.7472 -10.7090 -10.7090 -10.7018 -10.7018 -10.7001 -10.7001 -10.6963 -10.6963 -10.6752 -10.6752 -10.6741 -10.6741 -10.6678 -10.6678 -10.6632 -10.6632 -10.6387 -10.6387 -10.6329 -10.6329 -10.6301 -10.6301 -10.6282 -10.6282 -10.6113 -10.6113 -10.6084 -10.6084 -4.9274 -4.9274 -4.7880 -4.7880 -4.0533 -4.0533 -3.8332 -3.8332 -3.8270 -3.8270 -3.7711 -3.7711 -3.2003 -3.2003 -3.1480 -3.1480 -2.7432 -2.7432 -2.5613 -2.5613 -2.5578 -2.5578 -2.5339 -2.5339 2.7541 2.7541 3.0398 3.0398 3.4269 3.4269 3.5256 3.5256 3.6179 3.6179 3.6756 3.6756 3.9230 3.9230 4.0306 4.0306 4.1173 4.1173 4.1415 4.1415 4.6583 4.6583 4.7270 4.7270 4.7974 4.7974 4.9079 4.9079 5.0494 5.0494 5.0934 5.0934 5.2894 5.2894 5.3294 5.3294 5.3928 5.3928 5.4567 5.4567 5.5365 5.5365 5.5775 5.5775 5.7072 5.7072 5.7936 5.7936 5.9349 5.9349 5.9868 5.9868 6.2534 6.2534 6.5654 6.5654 7.4719 7.4719 7.6040 7.6040 7.8556 7.8556 8.1010 8.1010 8.1156 8.1156 8.2195 8.2195 8.7172 8.7172 9.1064 9.1064 9.1696 9.1696 9.2431 9.2431 9.4039 9.4039 9.4807 9.4808 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 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 0.1943-0.0000 ( 20202 PWs) bands (ev): -29.0209 -29.0209 -29.0209 -29.0209 -29.0161 -29.0161 -29.0161 -29.0161 -28.9472 -28.9472 -28.9472 -28.9472 -28.9449 -28.9449 -28.9449 -28.9449 -11.8527 -11.8527 -11.8510 -11.8510 -11.8312 -11.8312 -11.8273 -11.8273 -11.7851 -11.7851 -11.7849 -11.7849 -11.7699 -11.7699 -11.7666 -11.7666 -10.7464 -10.7464 -10.7416 -10.7416 -10.7101 -10.7101 -10.7052 -10.7052 -10.7002 -10.7002 -10.6920 -10.6920 -10.6815 -10.6815 -10.6767 -10.6767 -10.6679 -10.6679 -10.6587 -10.6587 -10.6438 -10.6438 -10.6313 -10.6313 -10.6303 -10.6303 -10.6294 -10.6294 -10.6171 -10.6171 -10.6097 -10.6097 -4.8890 -4.8890 -4.6037 -4.6037 -4.1536 -4.1536 -3.9884 -3.9884 -3.9328 -3.9328 -3.5938 -3.5938 -3.3603 -3.3603 -3.1150 -3.1150 -2.8385 -2.8385 -2.4936 -2.4936 -2.4586 -2.4586 -2.3950 -2.3950 2.7693 2.7693 3.1310 3.1310 3.1892 3.1892 3.3151 3.3151 3.4334 3.4334 3.5805 3.5805 3.7355 3.7355 3.8228 3.8228 4.0554 4.0554 4.3224 4.3224 4.3896 4.3896 4.6615 4.6615 4.7203 4.7203 4.9271 4.9271 5.0545 5.0545 5.1082 5.1082 5.2638 5.2638 5.2792 5.2792 5.3338 5.3338 5.4591 5.4591 5.5600 5.5600 5.7340 5.7340 5.9201 5.9201 6.0941 6.0941 6.1952 6.1952 6.3546 6.3546 6.7182 6.7182 6.9645 6.9645 7.5976 7.5976 7.6324 7.6324 7.9040 7.9040 8.0680 8.0680 8.2532 8.2532 8.4208 8.4208 8.6553 8.6553 8.8379 8.8379 8.9672 8.9672 9.0353 9.0353 9.1904 9.1904 9.3149 9.3151 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 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1943 0.1407 ( 20202 PWs) bands (ev): -29.0209 -29.0209 -29.0209 -29.0209 -29.0161 -29.0161 -29.0161 -29.0161 -28.9472 -28.9472 -28.9472 -28.9472 -28.9449 -28.9449 -28.9449 -28.9449 -11.8527 -11.8527 -11.8510 -11.8510 -11.8305 -11.8305 -11.8281 -11.8281 -11.7851 -11.7851 -11.7848 -11.7848 -11.7690 -11.7690 -11.7673 -11.7673 -10.7458 -10.7458 -10.7421 -10.7421 -10.7079 -10.7079 -10.7037 -10.7037 -10.7017 -10.7017 -10.6961 -10.6961 -10.6809 -10.6809 -10.6776 -10.6776 -10.6657 -10.6657 -10.6598 -10.6598 -10.6397 -10.6397 -10.6337 -10.6337 -10.6306 -10.6306 -10.6288 -10.6288 -10.6165 -10.6165 -10.6111 -10.6111 -4.8398 -4.8398 -4.7091 -4.7091 -3.9980 -3.9980 -3.9774 -3.9774 -3.9419 -3.9419 -3.7251 -3.7251 -3.3169 -3.3169 -3.2107 -3.2107 -2.6908 -2.6908 -2.5156 -2.5156 -2.4711 -2.4711 -2.4258 -2.4258 2.8536 2.8536 3.0839 3.0839 3.1906 3.1906 3.3089 3.3089 3.3763 3.3763 3.4931 3.4931 3.7466 3.7466 3.8925 3.8925 3.9951 3.9951 4.3136 4.3136 4.5270 4.5270 4.6481 4.6481 4.7296 4.7296 4.8118 4.8118 5.0697 5.0697 5.1860 5.1860 5.2488 5.2488 5.2735 5.2735 5.3789 5.3789 5.4011 5.4011 5.6955 5.6955 5.7777 5.7777 5.9445 5.9445 6.0477 6.0477 6.2262 6.2262 6.3983 6.3983 6.6217 6.6217 6.7158 6.7158 7.6426 7.6426 7.8203 7.8203 7.8918 7.8918 8.1020 8.1020 8.1411 8.1411 8.2016 8.2016 8.6697 8.6697 8.7341 8.7341 8.9631 8.9631 9.1712 9.1712 9.3110 9.3110 9.3518 9.3519 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3886-0.0000 ( 20256 PWs) bands (ev): -29.0194 -29.0194 -29.0194 -29.0194 -29.0176 -29.0176 -29.0176 -29.0176 -28.9465 -28.9465 -28.9465 -28.9465 -28.9456 -28.9456 -28.9456 -28.9456 -11.8465 -11.8465 -11.8437 -11.8437 -11.8381 -11.8381 -11.8348 -11.8348 -11.7809 -11.7809 -11.7802 -11.7802 -11.7750 -11.7750 -11.7732 -11.7732 -10.7350 -10.7350 -10.7293 -10.7293 -10.7174 -10.7174 -10.7140 -10.7140 -10.7019 -10.7019 -10.6931 -10.6931 -10.6873 -10.6873 -10.6824 -10.6824 -10.6577 -10.6577 -10.6522 -10.6522 -10.6468 -10.6468 -10.6410 -10.6410 -10.6303 -10.6303 -10.6271 -10.6271 -10.6236 -10.6236 -10.6169 -10.6169 -4.6442 -4.6442 -4.4169 -4.4169 -4.3135 -4.3135 -4.1702 -4.1702 -3.9364 -3.9364 -3.6501 -3.6501 -3.4845 -3.4845 -3.3134 -3.3134 -2.5985 -2.5985 -2.4660 -2.4660 -2.3212 -2.3212 -2.3027 -2.3027 2.8947 2.8947 2.9295 2.9295 2.9392 2.9392 3.0417 3.0417 3.2161 3.2161 3.5536 3.5536 3.5998 3.5998 3.7498 3.7498 3.9230 3.9230 4.0943 4.0943 4.1896 4.1896 4.3208 4.3208 4.8295 4.8295 4.9680 4.9680 5.0117 5.0117 5.0683 5.0683 5.1883 5.1883 5.4272 5.4272 5.4627 5.4627 5.5802 5.5802 5.6728 5.6728 5.9181 5.9181 6.1482 6.1482 6.2392 6.2392 6.8353 6.8353 7.1221 7.1221 7.2477 7.2477 7.4284 7.4284 7.5481 7.5481 7.7752 7.7752 8.0244 8.0244 8.0767 8.0767 8.4522 8.4522 8.6380 8.6380 8.7154 8.7154 8.7484 8.7484 8.8767 8.8767 8.8901 8.8901 9.0013 9.0013 9.1089 9.1091 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 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3886 0.1407 ( 20234 PWs) bands (ev): -29.0194 -29.0194 -29.0194 -29.0194 -29.0176 -29.0176 -29.0176 -29.0176 -28.9465 -28.9465 -28.9465 -28.9465 -28.9456 -28.9456 -28.9456 -28.9456 -11.8465 -11.8465 -11.8438 -11.8438 -11.8379 -11.8379 -11.8350 -11.8350 -11.7808 -11.7808 -11.7802 -11.7802 -11.7746 -11.7746 -11.7736 -11.7736 -10.7346 -10.7346 -10.7298 -10.7298 -10.7173 -10.7173 -10.7144 -10.7144 -10.7010 -10.7010 -10.6925 -10.6925 -10.6889 -10.6889 -10.6823 -10.6823 -10.6576 -10.6576 -10.6523 -10.6523 -10.6464 -10.6464 -10.6411 -10.6411 -10.6303 -10.6303 -10.6260 -10.6260 -10.6239 -10.6239 -10.6175 -10.6175 -4.6031 -4.6031 -4.4966 -4.4966 -4.2850 -4.2850 -4.2150 -4.2150 -3.8115 -3.8115 -3.5941 -3.5941 -3.5645 -3.5645 -3.4017 -3.4017 -2.5144 -2.5144 -2.4160 -2.4160 -2.3811 -2.3811 -2.3341 -2.3341 2.9126 2.9126 2.9373 2.9373 2.9770 2.9770 3.0292 3.0292 3.2132 3.2132 3.4554 3.4554 3.5296 3.5296 3.8061 3.8061 3.9425 3.9425 4.1013 4.1013 4.1836 4.1836 4.3306 4.3306 4.8188 4.8188 4.9688 4.9688 5.0029 5.0029 5.1600 5.1600 5.2235 5.2235 5.3154 5.3154 5.5052 5.5052 5.5875 5.5875 5.8223 5.8223 5.9779 5.9779 6.0991 6.0991 6.1451 6.1451 6.8303 6.8303 7.1050 7.1050 7.2692 7.2692 7.2947 7.2947 7.4496 7.4496 7.5766 7.5766 8.1369 8.1369 8.2032 8.2032 8.5344 8.5344 8.5982 8.5982 8.7253 8.7253 8.7685 8.7685 8.8065 8.8065 8.8702 8.8702 9.0582 9.0582 9.1883 9.1883 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 20189 PWs) bands (ev): -29.0214 -29.0214 -29.0213 -29.0213 -29.0157 -29.0157 -29.0157 -29.0157 -28.9472 -28.9472 -28.9472 -28.9472 -28.9449 -28.9449 -28.9449 -28.9449 -11.8544 -11.8544 -11.8525 -11.8525 -11.8301 -11.8301 -11.8263 -11.8263 -11.7853 -11.7853 -11.7849 -11.7849 -11.7700 -11.7700 -11.7667 -11.7667 -10.7473 -10.7473 -10.7439 -10.7439 -10.7118 -10.7118 -10.7035 -10.7035 -10.6978 -10.6978 -10.6939 -10.6939 -10.6802 -10.6802 -10.6779 -10.6779 -10.6681 -10.6681 -10.6600 -10.6600 -10.6439 -10.6439 -10.6323 -10.6323 -10.6308 -10.6308 -10.6287 -10.6287 -10.6175 -10.6175 -10.6099 -10.6099 -4.8886 -4.8886 -4.6114 -4.6114 -4.1461 -4.1461 -3.9596 -3.9596 -3.9206 -3.9206 -3.5957 -3.5957 -3.1995 -3.1995 -3.0841 -3.0841 -2.9286 -2.9286 -2.8618 -2.8618 -2.3639 -2.3639 -2.2005 -2.2005 2.7094 2.7094 3.1790 3.1790 3.2040 3.2040 3.2452 3.2452 3.3688 3.3688 3.5919 3.5919 3.7442 3.7442 3.8731 3.8731 4.0214 4.0214 4.1800 4.1800 4.3033 4.3033 4.5931 4.5931 4.7319 4.7319 4.9242 4.9242 4.9903 4.9903 5.1440 5.1440 5.1999 5.1999 5.2932 5.2932 5.4066 5.4066 5.5698 5.5698 5.7150 5.7150 5.7624 5.7624 5.9441 5.9441 6.0302 6.0302 6.1643 6.1643 6.3156 6.3156 6.8138 6.8138 7.0469 7.0469 7.6100 7.6100 7.6635 7.6635 7.8415 7.8415 8.0858 8.0858 8.1801 8.1801 8.3608 8.3608 8.6463 8.6463 8.8215 8.8215 9.0700 9.0700 9.1208 9.1208 9.2048 9.2048 9.2838 9.2838 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 1.0000 1.0000 1.0000 1.0000 0.0734 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1407 ( 20195 PWs) bands (ev): -29.0213 -29.0213 -29.0213 -29.0213 -29.0157 -29.0157 -29.0157 -29.0157 -28.9472 -28.9472 -28.9472 -28.9472 -28.9449 -28.9449 -28.9449 -28.9449 -11.8543 -11.8543 -11.8525 -11.8525 -11.8294 -11.8294 -11.8270 -11.8270 -11.7853 -11.7853 -11.7850 -11.7850 -11.7692 -11.7692 -11.7675 -11.7675 -10.7468 -10.7468 -10.7444 -10.7444 -10.7092 -10.7092 -10.7030 -10.7030 -10.7004 -10.7004 -10.6962 -10.6962 -10.6802 -10.6802 -10.6786 -10.6786 -10.6654 -10.6654 -10.6615 -10.6615 -10.6403 -10.6403 -10.6342 -10.6342 -10.6309 -10.6309 -10.6284 -10.6284 -10.6167 -10.6167 -10.6114 -10.6114 -4.8402 -4.8402 -4.7123 -4.7123 -4.0091 -4.0091 -3.9386 -3.9386 -3.9276 -3.9276 -3.7173 -3.7173 -3.2013 -3.2013 -3.1362 -3.1362 -2.8623 -2.8623 -2.8390 -2.8390 -2.3310 -2.3310 -2.2461 -2.2461 2.8186 2.8186 3.0732 3.0732 3.2094 3.2094 3.2475 3.2475 3.3428 3.3428 3.4907 3.4907 3.7493 3.7493 3.8958 3.8958 4.0325 4.0325 4.1376 4.1376 4.4513 4.4513 4.6125 4.6125 4.7310 4.7310 4.8173 4.8173 5.0490 5.0490 5.1268 5.1268 5.2488 5.2488 5.2857 5.2857 5.4875 5.4875 5.5276 5.5276 5.6574 5.6574 5.7775 5.7775 5.8983 5.8983 6.0810 6.0810 6.3099 6.3099 6.3892 6.3892 6.6529 6.6529 6.8305 6.8305 7.6769 7.6769 7.7406 7.7406 7.9064 7.9064 8.0777 8.0777 8.1781 8.1781 8.2579 8.2579 8.6658 8.6658 8.8097 8.8097 8.9628 8.9628 9.1593 9.1593 9.2193 9.2193 9.2371 9.2372 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1943-0.0000 ( 20203 PWs) bands (ev): -29.0208 -29.0208 -29.0208 -29.0208 -29.0162 -29.0162 -29.0162 -29.0162 -28.9471 -28.9471 -28.9469 -28.9469 -28.9452 -28.9452 -28.9451 -28.9451 -11.8522 -11.8522 -11.8505 -11.8505 -11.8324 -11.8324 -11.8291 -11.8291 -11.7847 -11.7847 -11.7833 -11.7833 -11.7720 -11.7720 -11.7690 -11.7690 -10.7460 -10.7460 -10.7410 -10.7410 -10.7119 -10.7119 -10.7053 -10.7053 -10.7027 -10.7027 -10.6935 -10.6935 -10.6842 -10.6842 -10.6785 -10.6785 -10.6676 -10.6676 -10.6537 -10.6537 -10.6478 -10.6478 -10.6370 -10.6370 -10.6325 -10.6325 -10.6228 -10.6228 -10.6214 -10.6214 -10.6089 -10.6089 -4.8085 -4.8085 -4.5526 -4.5526 -4.0790 -4.0790 -4.0750 -4.0750 -3.9957 -3.9957 -3.5529 -3.5529 -3.2413 -3.2413 -3.0490 -3.0490 -3.0382 -3.0382 -2.7368 -2.7368 -2.3313 -2.3313 -2.2413 -2.2413 2.6822 2.6822 3.0115 3.0115 3.0733 3.0733 3.2519 3.2519 3.3934 3.3934 3.5365 3.5365 3.6817 3.6817 3.7845 3.7845 3.9736 3.9736 4.1736 4.1736 4.2078 4.2078 4.5190 4.5190 4.8369 4.8369 4.9693 4.9693 5.0557 5.0557 5.1208 5.1208 5.2666 5.2666 5.3496 5.3496 5.4908 5.4908 5.5458 5.5458 5.7145 5.7145 5.8089 5.8089 5.9393 5.9393 6.1362 6.1362 6.2997 6.2997 6.4481 6.4481 7.0594 7.0594 7.2879 7.2879 7.4785 7.4785 7.7104 7.7104 7.9635 7.9635 8.0583 8.0584 8.2920 8.2920 8.4034 8.4034 8.5163 8.5163 8.7888 8.7888 8.9004 8.9004 9.0078 9.0078 9.1042 9.1042 9.2455 9.2455 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 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 = 0.2000 0.1943 0.1407 ( 20195 PWs) bands (ev): -29.0208 -29.0208 -29.0208 -29.0208 -29.0162 -29.0162 -29.0162 -29.0162 -28.9471 -28.9471 -28.9469 -28.9469 -28.9452 -28.9452 -28.9451 -28.9451 -11.8522 -11.8522 -11.8505 -11.8505 -11.8319 -11.8319 -11.8297 -11.8297 -11.7847 -11.7847 -11.7833 -11.7833 -11.7714 -11.7714 -11.7695 -11.7695 -10.7457 -10.7457 -10.7414 -10.7414 -10.7108 -10.7108 -10.7061 -10.7061 -10.7013 -10.7013 -10.6959 -10.6959 -10.6841 -10.6841 -10.6794 -10.6794 -10.6661 -10.6661 -10.6542 -10.6542 -10.6463 -10.6463 -10.6381 -10.6381 -10.6316 -10.6316 -10.6227 -10.6227 -10.6216 -10.6216 -10.6094 -10.6094 -4.7647 -4.7647 -4.6407 -4.6407 -4.0871 -4.0871 -4.0076 -4.0076 -3.9188 -3.9188 -3.6663 -3.6663 -3.2192 -3.2192 -3.1588 -3.1588 -2.9447 -2.9447 -2.7066 -2.7066 -2.3203 -2.3203 -2.2667 -2.2667 2.7726 2.7726 2.9709 2.9709 3.0472 3.0472 3.1995 3.1995 3.3976 3.3976 3.4795 3.4795 3.7055 3.7055 3.7646 3.7646 4.0388 4.0388 4.1182 4.1182 4.2012 4.2012 4.6032 4.6032 4.8016 4.8016 4.9940 4.9940 5.0466 5.0466 5.1745 5.1745 5.2807 5.2807 5.3433 5.3433 5.4490 5.4490 5.5385 5.5385 5.7189 5.7189 5.8704 5.8704 5.9841 5.9841 6.1222 6.1222 6.3116 6.3116 6.4370 6.4370 7.0871 7.0871 7.2463 7.2463 7.3538 7.3538 7.6754 7.6754 7.8545 7.8545 8.0007 8.0007 8.2194 8.2194 8.5087 8.5087 8.6170 8.6170 8.7944 8.7944 8.9489 8.9489 9.0338 9.0338 9.1502 9.1502 9.2416 9.2417 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 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 = 0.2000 0.3886-0.0000 ( 20215 PWs) bands (ev): -29.0194 -29.0194 -29.0194 -29.0194 -29.0177 -29.0177 -29.0176 -29.0176 -28.9465 -28.9465 -28.9463 -28.9463 -28.9458 -28.9458 -28.9456 -28.9456 -11.8463 -11.8463 -11.8448 -11.8448 -11.8384 -11.8384 -11.8363 -11.8363 -11.7817 -11.7817 -11.7796 -11.7796 -11.7767 -11.7767 -11.7743 -11.7743 -10.7387 -10.7387 -10.7324 -10.7324 -10.7244 -10.7244 -10.7185 -10.7185 -10.6974 -10.6974 -10.6911 -10.6911 -10.6877 -10.6877 -10.6811 -10.6811 -10.6651 -10.6651 -10.6570 -10.6570 -10.6424 -10.6424 -10.6395 -10.6395 -10.6352 -10.6352 -10.6299 -10.6299 -10.6160 -10.6160 -10.6099 -10.6099 -4.5982 -4.5982 -4.4029 -4.4029 -4.3191 -4.3191 -4.1907 -4.1907 -3.8491 -3.8491 -3.5448 -3.5448 -3.4287 -3.4287 -3.2417 -3.2417 -2.7453 -2.7453 -2.5711 -2.5711 -2.3738 -2.3738 -2.3431 -2.3431 2.6601 2.6601 2.9265 2.9265 3.0022 3.0022 3.1476 3.1476 3.2721 3.2721 3.4197 3.4197 3.5485 3.5485 3.6965 3.6965 3.8633 3.8633 4.0341 4.0341 4.2451 4.2451 4.3782 4.3782 4.7471 4.7471 4.9402 4.9402 5.1548 5.1548 5.2262 5.2262 5.3780 5.3780 5.4793 5.4793 5.5832 5.5832 5.6317 5.6317 5.7812 5.7812 5.9181 5.9181 6.0718 6.0718 6.2875 6.2875 6.6008 6.6008 6.7153 6.7153 7.1663 7.1663 7.2916 7.2916 7.7353 7.7353 7.8786 7.8786 8.0080 8.0080 8.1909 8.1909 8.3839 8.3839 8.4982 8.4982 8.5716 8.5716 8.6872 8.6872 8.8470 8.8471 8.9222 8.9222 9.1481 9.1481 9.1898 9.1899 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 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3886 0.1407 ( 20222 PWs) bands (ev): -29.0194 -29.0194 -29.0194 -29.0194 -29.0177 -29.0177 -29.0176 -29.0176 -28.9465 -28.9465 -28.9463 -28.9463 -28.9458 -28.9458 -28.9456 -28.9456 -11.8463 -11.8463 -11.8447 -11.8447 -11.8383 -11.8383 -11.8365 -11.8365 -11.7817 -11.7817 -11.7796 -11.7796 -11.7766 -11.7766 -11.7744 -11.7744 -10.7385 -10.7385 -10.7327 -10.7327 -10.7244 -10.7244 -10.7186 -10.7186 -10.6975 -10.6975 -10.6917 -10.6917 -10.6867 -10.6867 -10.6813 -10.6813 -10.6646 -10.6646 -10.6573 -10.6573 -10.6428 -10.6428 -10.6390 -10.6390 -10.6353 -10.6353 -10.6307 -10.6307 -10.6152 -10.6152 -10.6101 -10.6101 -4.5672 -4.5672 -4.4529 -4.4529 -4.3149 -4.3149 -4.2138 -4.2138 -3.7472 -3.7472 -3.5200 -3.5200 -3.4798 -3.4798 -3.3178 -3.3178 -2.7164 -2.7164 -2.5263 -2.5263 -2.4207 -2.4207 -2.3306 -2.3306 2.7135 2.7135 2.9234 2.9234 2.9998 2.9998 3.0669 3.0669 3.3007 3.3007 3.4145 3.4145 3.5751 3.5751 3.6538 3.6538 3.8296 3.8296 4.0282 4.0282 4.1453 4.1453 4.4414 4.4414 4.8295 4.8295 4.9781 4.9781 5.1734 5.1734 5.2698 5.2698 5.3723 5.3723 5.4681 5.4681 5.5324 5.5324 5.6833 5.6833 5.8512 5.8512 6.0020 6.0020 6.1093 6.1093 6.2405 6.2405 6.5320 6.5320 6.6769 6.6769 6.9569 6.9569 7.2595 7.2595 7.7375 7.7375 7.8139 7.8139 8.0743 8.0743 8.1993 8.1993 8.3296 8.3296 8.3932 8.3932 8.5673 8.5673 8.7425 8.7425 8.8317 8.8317 9.0796 9.0796 9.1316 9.1316 9.2436 9.2437 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 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 20191 PWs) bands (ev): -29.0211 -29.0211 -29.0211 -29.0211 -29.0159 -29.0159 -29.0159 -29.0159 -28.9465 -28.9465 -28.9465 -28.9465 -28.9457 -28.9457 -28.9456 -28.9456 -11.8524 -11.8524 -11.8510 -11.8510 -11.8321 -11.8321 -11.8303 -11.8303 -11.7813 -11.7813 -11.7804 -11.7804 -11.7755 -11.7755 -11.7735 -11.7735 -10.7414 -10.7414 -10.7392 -10.7392 -10.7103 -10.7103 -10.7066 -10.7066 -10.7012 -10.7012 -10.6982 -10.6982 -10.6868 -10.6868 -10.6856 -10.6856 -10.6583 -10.6583 -10.6538 -10.6538 -10.6474 -10.6474 -10.6418 -10.6418 -10.6312 -10.6312 -10.6270 -10.6270 -10.6245 -10.6245 -10.6173 -10.6173 -4.6612 -4.6612 -4.5036 -4.5036 -4.1742 -4.1742 -4.1022 -4.1022 -3.9234 -3.9234 -3.6357 -3.6357 -3.3718 -3.3718 -3.1719 -3.1719 -2.8928 -2.8928 -2.8374 -2.8374 -2.1257 -2.1257 -2.0533 -2.0533 2.8495 2.8495 2.8815 2.8815 2.9502 2.9502 3.0274 3.0274 3.0529 3.0529 3.2934 3.2934 3.6250 3.6250 3.8484 3.8484 3.9510 3.9510 3.9776 3.9776 4.0894 4.0894 4.2435 4.2435 4.7811 4.7811 4.8784 4.8784 5.0353 5.0353 5.0571 5.0571 5.2812 5.2812 5.2977 5.2977 5.5515 5.5515 5.5550 5.5550 5.8769 5.8769 6.0207 6.0207 6.2845 6.2845 6.3100 6.3100 6.7706 6.7706 7.1384 7.1384 7.2852 7.2852 7.3906 7.3906 7.6261 7.6261 7.7455 7.7455 7.9111 7.9111 8.1421 8.1421 8.1981 8.1981 8.4863 8.4863 8.6249 8.6249 8.7218 8.7218 8.8214 8.8214 8.8802 8.8802 9.0084 9.0084 9.1165 9.1166 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 0.6544 0.6544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1407 ( 20169 PWs) bands (ev): -29.0211 -29.0211 -29.0211 -29.0211 -29.0159 -29.0159 -29.0159 -29.0159 -28.9465 -28.9465 -28.9465 -28.9465 -28.9456 -28.9456 -28.9456 -28.9456 -11.8524 -11.8524 -11.8510 -11.8510 -11.8320 -11.8320 -11.8304 -11.8304 -11.7812 -11.7812 -11.7806 -11.7806 -11.7750 -11.7750 -11.7739 -11.7739 -10.7412 -10.7412 -10.7394 -10.7394 -10.7099 -10.7099 -10.7074 -10.7074 -10.7003 -10.7003 -10.6986 -10.6986 -10.6867 -10.6867 -10.6861 -10.6861 -10.6576 -10.6576 -10.6546 -10.6546 -10.6469 -10.6469 -10.6421 -10.6421 -10.6309 -10.6309 -10.6275 -10.6275 -10.6234 -10.6234 -10.6181 -10.6181 -4.6269 -4.6269 -4.5479 -4.5479 -4.1869 -4.1869 -4.1435 -4.1435 -3.7937 -3.7937 -3.6214 -3.6214 -3.4183 -3.4183 -3.2887 -3.2887 -2.8282 -2.8282 -2.8052 -2.8052 -2.1152 -2.1152 -2.0777 -2.0777 2.8436 2.8436 2.8829 2.8829 3.0049 3.0049 3.0454 3.0454 3.0709 3.0709 3.2350 3.2350 3.6148 3.6148 3.8094 3.8094 3.8717 3.8717 3.9578 3.9578 4.1824 4.1824 4.2351 4.2351 4.7861 4.7861 4.8301 4.8301 5.0173 5.0173 5.0600 5.0600 5.2475 5.2475 5.2985 5.2985 5.6458 5.6458 5.7236 5.7236 5.8968 5.8968 6.0381 6.0381 6.2445 6.2445 6.2938 6.2938 6.8279 6.8279 7.1127 7.1127 7.1828 7.1828 7.3245 7.3245 7.4598 7.4598 7.5609 7.5609 8.0529 8.0529 8.1956 8.1956 8.3339 8.3339 8.4963 8.4963 8.7023 8.7023 8.8079 8.8079 8.8656 8.8656 8.9331 8.9331 9.0030 9.0030 9.0931 9.0931 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 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1943-0.0000 ( 20212 PWs) bands (ev): -29.0206 -29.0206 -29.0206 -29.0206 -29.0164 -29.0164 -29.0164 -29.0164 -28.9465 -28.9465 -28.9463 -28.9463 -28.9458 -28.9458 -28.9456 -28.9456 -11.8509 -11.8509 -11.8496 -11.8496 -11.8344 -11.8344 -11.8326 -11.8326 -11.7820 -11.7820 -11.7798 -11.7798 -11.7770 -11.7770 -11.7745 -11.7745 -10.7445 -10.7445 -10.7395 -10.7395 -10.7167 -10.7167 -10.7121 -10.7121 -10.6995 -10.6995 -10.6957 -10.6957 -10.6870 -10.6870 -10.6823 -10.6823 -10.6660 -10.6660 -10.6565 -10.6565 -10.6435 -10.6435 -10.6393 -10.6393 -10.6359 -10.6359 -10.6304 -10.6304 -10.6159 -10.6159 -10.6105 -10.6105 -4.6131 -4.6131 -4.4721 -4.4721 -4.2202 -4.2202 -4.1475 -4.1475 -3.8373 -3.8373 -3.5532 -3.5532 -3.2789 -3.2789 -3.0975 -3.0975 -2.9896 -2.9896 -2.8877 -2.8877 -2.2216 -2.2216 -2.1902 -2.1902 2.6423 2.6423 2.8594 2.8594 3.0448 3.0448 3.0876 3.0876 3.2570 3.2570 3.3266 3.3266 3.4635 3.4635 3.6662 3.6662 3.9303 3.9303 3.9849 3.9849 4.1907 4.1907 4.3821 4.3821 4.7934 4.7934 4.9213 4.9213 5.0177 5.0177 5.1320 5.1320 5.2947 5.2947 5.5739 5.5739 5.6160 5.6160 5.7194 5.7194 5.8736 5.8736 5.9586 5.9586 6.1442 6.1442 6.3765 6.3765 6.4846 6.4846 6.7569 6.7569 7.1657 7.1657 7.3005 7.3005 7.6693 7.6693 7.8354 7.8354 8.0086 8.0086 8.2283 8.2283 8.3293 8.3293 8.4833 8.4833 8.5481 8.5481 8.6399 8.6399 8.8535 8.8535 8.9685 8.9685 9.0598 9.0598 9.2405 9.2405 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 1.0000 1.0000 0.8379 0.8379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1943 0.1407 ( 20188 PWs) bands (ev): -29.0206 -29.0206 -29.0206 -29.0206 -29.0164 -29.0164 -29.0164 -29.0164 -28.9465 -28.9465 -28.9463 -28.9463 -28.9458 -28.9458 -28.9456 -28.9456 -11.8509 -11.8509 -11.8495 -11.8495 -11.8343 -11.8343 -11.8327 -11.8327 -11.7820 -11.7820 -11.7798 -11.7798 -11.7768 -11.7768 -11.7746 -11.7746 -10.7445 -10.7445 -10.7396 -10.7396 -10.7168 -10.7168 -10.7123 -10.7123 -10.6999 -10.6999 -10.6950 -10.6950 -10.6873 -10.6873 -10.6818 -10.6818 -10.6658 -10.6658 -10.6564 -10.6564 -10.6437 -10.6437 -10.6407 -10.6407 -10.6346 -10.6346 -10.6307 -10.6307 -10.6159 -10.6159 -10.6103 -10.6103 -4.5879 -4.5879 -4.4979 -4.4979 -4.2521 -4.2521 -4.1536 -4.1536 -3.7365 -3.7365 -3.5527 -3.5527 -3.3299 -3.3299 -3.2053 -3.2053 -2.9652 -2.9652 -2.7971 -2.7971 -2.2851 -2.2851 -2.1449 -2.1449 2.6915 2.6915 2.8671 2.8671 2.9872 2.9872 3.0483 3.0483 3.2673 3.2673 3.3832 3.3832 3.5179 3.5179 3.6554 3.6554 3.7727 3.7727 3.9434 3.9434 4.1952 4.1952 4.4292 4.4292 4.7623 4.7623 4.9188 4.9188 5.0869 5.0869 5.2144 5.2144 5.3362 5.3362 5.4935 5.4935 5.5879 5.5879 5.8277 5.8277 5.9407 5.9407 6.0203 6.0203 6.1438 6.1438 6.3698 6.3698 6.4961 6.4961 6.6826 6.6826 6.9529 6.9529 7.2522 7.2522 7.5914 7.5914 7.8152 7.8152 8.0291 8.0291 8.2601 8.2601 8.3657 8.3657 8.4929 8.4929 8.5988 8.5988 8.7295 8.7295 8.8888 8.8888 8.9682 8.9682 9.1254 9.1254 9.2205 9.2205 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 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3886-0.0000 ( 20170 PWs) bands (ev): -29.0193 -29.0193 -29.0193 -29.0193 -29.0177 -29.0177 -29.0177 -29.0177 -28.9464 -28.9464 -28.9461 -28.9461 -28.9460 -28.9460 -28.9458 -28.9458 -11.8464 -11.8464 -11.8452 -11.8452 -11.8400 -11.8400 -11.8384 -11.8384 -11.7819 -11.7819 -11.7800 -11.7800 -11.7787 -11.7787 -11.7767 -11.7767 -10.7436 -10.7436 -10.7367 -10.7367 -10.7330 -10.7330 -10.7254 -10.7254 -10.6941 -10.6941 -10.6907 -10.6907 -10.6872 -10.6872 -10.6803 -10.6803 -10.6699 -10.6699 -10.6628 -10.6628 -10.6461 -10.6461 -10.6410 -10.6410 -10.6315 -10.6315 -10.6270 -10.6270 -10.6087 -10.6087 -10.6048 -10.6048 -4.4989 -4.4989 -4.4170 -4.4170 -4.2978 -4.2978 -4.2415 -4.2415 -3.6081 -3.6081 -3.3794 -3.3794 -3.2904 -3.2904 -3.1461 -3.1461 -2.9514 -2.9514 -2.8045 -2.8045 -2.5076 -2.5076 -2.4541 -2.4541 2.6765 2.6765 2.8689 2.8689 2.9098 2.9098 3.0267 3.0267 3.2480 3.2480 3.3277 3.3277 3.6708 3.6708 3.7920 3.7920 3.8226 3.8226 4.0286 4.0286 4.1119 4.1119 4.3230 4.3230 4.7230 4.7230 4.9416 4.9416 5.0364 5.0364 5.3286 5.3286 5.5250 5.5250 5.6306 5.6306 5.6798 5.6798 5.8981 5.8981 5.9228 5.9228 6.0467 6.0467 6.1892 6.1892 6.2943 6.2943 6.4364 6.4364 6.4823 6.4823 6.7965 6.7965 7.1624 7.1624 7.8264 7.8264 7.9455 7.9455 8.0471 8.0471 8.1069 8.1069 8.3023 8.3023 8.5274 8.5274 8.7188 8.7188 8.8395 8.8395 8.9470 8.9470 9.1239 9.1239 9.1593 9.1593 9.2665 9.2667 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 1.0000 1.0000 1.0000 1.0000 0.2201 0.2201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3886 0.1407 ( 20189 PWs) bands (ev): -29.0193 -29.0193 -29.0193 -29.0193 -29.0177 -29.0177 -29.0177 -29.0177 -28.9464 -28.9464 -28.9461 -28.9461 -28.9460 -28.9460 -28.9458 -28.9458 -11.8465 -11.8465 -11.8451 -11.8451 -11.8400 -11.8400 -11.8384 -11.8384 -11.7820 -11.7820 -11.7800 -11.7800 -11.7786 -11.7786 -11.7767 -11.7767 -10.7436 -10.7436 -10.7367 -10.7367 -10.7332 -10.7332 -10.7253 -10.7253 -10.6964 -10.6964 -10.6917 -10.6917 -10.6836 -10.6836 -10.6782 -10.6782 -10.6705 -10.6705 -10.6639 -10.6639 -10.6457 -10.6457 -10.6422 -10.6422 -10.6316 -10.6316 -10.6276 -10.6276 -10.6076 -10.6076 -10.6050 -10.6050 -4.4876 -4.4876 -4.3990 -4.3990 -4.3412 -4.3412 -4.2450 -4.2450 -3.5462 -3.5462 -3.3816 -3.3816 -3.2682 -3.2682 -3.1911 -3.1911 -3.0328 -3.0328 -2.7152 -2.7152 -2.6037 -2.6037 -2.3838 -2.3838 2.7381 2.7381 2.8794 2.8794 2.9328 2.9328 3.0850 3.0850 3.1560 3.1560 3.2879 3.2879 3.4827 3.4827 3.7138 3.7138 3.8658 3.8658 4.0142 4.0142 4.1840 4.1840 4.3633 4.3633 4.8183 4.8183 4.9833 4.9833 5.1346 5.1346 5.4047 5.4047 5.4763 5.4763 5.5894 5.5894 5.6609 5.6609 5.7803 5.7803 5.9844 5.9844 6.0804 6.0804 6.2352 6.2352 6.3531 6.3531 6.4510 6.4510 6.5522 6.5522 6.7933 6.7933 6.9650 6.9650 7.5238 7.5238 7.7941 7.7941 8.0277 8.0277 8.1137 8.1137 8.4539 8.4539 8.6319 8.6319 8.7200 8.7200 8.8769 8.8769 8.9430 8.9430 9.0342 9.0343 9.0961 9.0961 9.2383 9.2384 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 1.0000 1.0000 1.0000 1.0000 0.2625 0.2625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.7793 ev ! total energy = -696.41054826 Ry Harris-Foulkes estimate = -696.41054826 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.57669340 Ry hartree contribution = 110.73722418 Ry xc contribution = -180.13694190 Ry ewald contribution = -485.43380389 Ry smearing contrib. (-TS) = -0.00033324 Ry convergence has been achieved in 12 iterations Writing output data file Sr2Bi3.save init_run : 9.33s CPU 10.11s WALL ( 1 calls) electrons : 351.40s CPU 361.48s WALL ( 1 calls) Called by init_run: wfcinit : 8.24s CPU 8.78s WALL ( 1 calls) potinit : 0.13s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 307.56s CPU 316.40s WALL ( 13 calls) sum_band : 36.24s CPU 37.32s WALL ( 13 calls) v_of_rho : 0.24s CPU 0.27s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.22s CPU 0.23s WALL ( 13 calls) newd : 7.14s CPU 7.14s WALL ( 13 calls) mix_rho : 0.18s CPU 0.20s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.42s WALL ( 486 calls) cegterg : 296.92s CPU 305.71s WALL ( 234 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.05s WALL ( 234 calls) addusdens : 2.68s CPU 2.68s WALL ( 13 calls) Called by *egterg: h_psi : 156.40s CPU 163.09s WALL ( 1122 calls) s_psi : 17.24s CPU 17.26s WALL ( 1122 calls) g_psi : 0.34s CPU 0.35s WALL ( 870 calls) cdiaghg : 93.08s CPU 93.05s WALL ( 1086 calls) cegterg:over : 14.02s CPU 13.81s WALL ( 870 calls) cegterg:upda : 6.38s CPU 6.49s WALL ( 870 calls) cegterg:last : 3.23s CPU 3.25s WALL ( 243 calls) Called by h_psi: h_psi:vloc : 128.37s CPU 134.21s WALL ( 1122 calls) h_psi:vnl : 27.82s CPU 28.63s WALL ( 1122 calls) add_vuspsi : 14.72s CPU 15.19s WALL ( 1122 calls) General routines calbec : 17.80s CPU 18.22s WALL ( 1356 calls) fft : 0.59s CPU 0.65s WALL ( 397 calls) ffts : 0.09s CPU 0.07s WALL ( 104 calls) fftw : 152.40s CPU 152.32s WALL ( 504264 calls) interpolate : 0.23s CPU 0.24s WALL ( 104 calls) Parallel routines fft_scatter : 146.84s CPU 102.21s WALL ( 504765 calls) PWSCF : 6m13.48s CPU 6m28.35s WALL This run was terminated on: 4:38:18 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=