Program PWSCF v.5.1.1 starts on 28Nov2015 at 21:38:15 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 44 12 8462 1362 214 Max 149 45 13 8465 1380 221 Sum 7113 2115 615 406273 65849 10455 bravais-lattice index = 14 lattice parameter (alat) = 12.5778 a.u. unit-cell volume = 1465.2278 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 12.577819 celldm(2)= 1.000000 celldm(3)= 0.840924 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.482939 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.482939 0.875654 0.000000 ) a(3) = ( 0.000000 0.000000 0.840924 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.551518 -0.000000 ) b(2) = ( 0.000000 1.142004 -0.000000 ) b(3) = ( 0.000000 0.000000 1.189169 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /home/autes/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. # 3 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) V 13.00 50.94150 V( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4204618 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2972922), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5945843), wk = 0.0156250 k( 4) = ( 0.0000000 0.2855009 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2855009 0.2972922), wk = 0.0625000 k( 6) = ( 0.0000000 0.2855009 -0.5945843), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5710018 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5710018 0.2972922), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5710018 -0.5945843), wk = 0.0156250 k( 10) = ( 0.2500000 0.1378795 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1378795 0.2972922), wk = 0.0625000 k( 12) = ( 0.2500000 0.1378795 -0.5945843), wk = 0.0312500 k( 13) = ( 0.2500000 0.4233804 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4233804 0.2972922), wk = 0.0625000 k( 15) = ( 0.2500000 0.4233804 -0.5945843), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4331223 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4331223 0.2972922), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4331223 -0.5945843), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1476214 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1476214 0.2972922), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1476214 -0.5945843), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2757590 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2757590 0.2972922), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2757590 -0.5945843), wk = 0.0156250 k( 25) = ( -0.5000000 0.0097419 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0097419 0.2972922), wk = 0.0625000 k( 27) = ( -0.5000000 0.0097419 -0.5945843), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8467607 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8467607 0.2972922), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8467607 -0.5945843), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 406273 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 65849 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 364, 98) NL pseudopotentials 0.95 Mb ( 182, 342) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 8464) G-vector shells 0.03 Mb ( 4272) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 364, 392) Each subspace H/S matrix 2.34 Mb ( 392, 392) Each matrix 1.02 Mb ( 342, 2, 98) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 81.96391, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 61.8 secs per-process dynamical memory: 95.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 130.3 secs total energy = -543.13400876 Ry Harris-Foulkes estimate = -543.40028114 Ry estimated scf accuracy < 0.64880406 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 3.0 total cpu time spent up to now is 170.0 secs total energy = -543.02228882 Ry Harris-Foulkes estimate = -543.40408679 Ry estimated scf accuracy < 2.26765704 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 3.1 total cpu time spent up to now is 209.8 secs total energy = -543.25658745 Ry Harris-Foulkes estimate = -543.28867796 Ry estimated scf accuracy < 0.21667149 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 2.2 total cpu time spent up to now is 244.3 secs total energy = -543.26546398 Ry Harris-Foulkes estimate = -543.26960050 Ry estimated scf accuracy < 0.02293670 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 4.3 total cpu time spent up to now is 296.0 secs total energy = -543.26939594 Ry Harris-Foulkes estimate = -543.27533746 Ry estimated scf accuracy < 0.03776002 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.0 total cpu time spent up to now is 328.1 secs total energy = -543.27204093 Ry Harris-Foulkes estimate = -543.27194655 Ry estimated scf accuracy < 0.00063493 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 4.5 total cpu time spent up to now is 378.6 secs total energy = -543.27215780 Ry Harris-Foulkes estimate = -543.27228032 Ry estimated scf accuracy < 0.00072354 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 2.1 total cpu time spent up to now is 414.1 secs total energy = -543.27222446 Ry Harris-Foulkes estimate = -543.27222244 Ry estimated scf accuracy < 0.00000812 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 4.1 total cpu time spent up to now is 471.0 secs total energy = -543.27223188 Ry Harris-Foulkes estimate = -543.27223203 Ry estimated scf accuracy < 0.00001258 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 502.2 secs total energy = -543.27223286 Ry Harris-Foulkes estimate = -543.27223236 Ry estimated scf accuracy < 0.00000169 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 3.1 total cpu time spent up to now is 535.8 secs total energy = -543.27223341 Ry Harris-Foulkes estimate = -543.27223303 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.3 total cpu time spent up to now is 565.5 secs total energy = -543.27223359 Ry Harris-Foulkes estimate = -543.27223342 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.1 total cpu time spent up to now is 594.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8223 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4300 -18.4300 -18.4065 -18.4065 -5.1747 -5.1747 -5.0781 -5.0781 -4.6222 -4.6222 -3.5331 -3.5331 -3.4485 -3.4485 -3.3407 -3.3407 -3.2841 -3.2841 -3.2384 -3.2384 -2.8159 -2.8159 -2.7697 -2.7697 -2.6510 -2.6510 -2.6113 -2.6113 3.2999 3.2999 4.1072 4.1072 4.6247 4.6247 4.7831 4.7831 4.9499 4.9499 5.6473 5.6473 5.6907 5.6907 5.7229 5.7229 5.7593 5.7593 6.1895 6.1895 6.2061 6.2061 6.7056 6.7056 6.7722 6.7722 7.3669 7.3669 7.9520 7.9520 7.9811 7.9811 8.0642 8.0642 8.3661 8.3661 8.7953 8.7953 9.3337 9.3337 9.4789 9.4789 9.5715 9.5715 9.7482 9.7482 10.3079 10.3079 10.5443 10.5443 10.9551 10.9551 12.2633 12.2633 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 0.9878 0.9878 0.0019 0.0019 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 0.2973 ( 8221 PWs) bands (ev): -55.8451 -55.8451 -55.8241 -55.8241 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4259 -18.4259 -18.4093 -18.4093 -5.1858 -5.1858 -5.1492 -5.1492 -4.4597 -4.4597 -3.7657 -3.7657 -3.4149 -3.4149 -3.3438 -3.3438 -3.2161 -3.2161 -2.9920 -2.9920 -2.8505 -2.8505 -2.7938 -2.7938 -2.7736 -2.7736 -2.7177 -2.7177 3.5848 3.5848 4.0191 4.0191 4.8020 4.8020 4.9442 4.9442 4.9967 4.9967 5.2946 5.2946 5.3990 5.3990 5.6070 5.6070 5.7139 5.7139 6.2447 6.2447 6.2741 6.2741 6.9321 6.9321 7.2868 7.2868 7.4217 7.4217 7.5248 7.5248 8.1408 8.1408 8.2317 8.2317 8.4954 8.4954 8.8017 8.8017 9.4380 9.4380 9.4827 9.4827 9.6239 9.6239 9.7248 9.7248 10.5615 10.5615 10.8200 10.8200 11.0378 11.0378 11.9693 11.9693 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 0.0365 0.0365 0.0014 0.0014 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 0.0000-0.5946 ( 8224 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4169 -18.4169 -18.4169 -18.4169 -5.1998 -5.1998 -5.1998 -5.1998 -4.1503 -4.1503 -4.1503 -4.1503 -3.1594 -3.1594 -3.1594 -3.1594 -3.0654 -3.0654 -3.0654 -3.0654 -3.0198 -3.0198 -3.0198 -3.0198 -2.7885 -2.7885 -2.7885 -2.7885 4.0512 4.0512 4.0512 4.0512 4.9303 4.9303 4.9303 4.9303 5.0172 5.0172 5.0172 5.0172 5.6547 5.6547 5.6547 5.6547 5.8763 5.8763 5.8763 5.8763 5.9765 5.9765 5.9765 5.9765 7.9273 7.9273 7.9273 7.9273 8.1753 8.1753 8.1753 8.1753 8.2275 8.2275 8.2275 8.2275 9.4446 9.4446 9.4446 9.4446 9.5518 9.5518 9.5518 9.5518 9.7754 9.7754 9.7754 9.7754 11.5008 11.5008 11.5008 11.5008 11.7083 11.7083 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 0.0228 0.0228 0.0228 0.0228 0.0000 0.0000 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 0.2855-0.0000 ( 8228 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4270 -18.4270 -18.4091 -18.4091 -5.2272 -5.2237 -5.1890 -5.1837 -4.5119 -4.5066 -3.7701 -3.7573 -3.6010 -3.5605 -3.2769 -3.2670 -3.1137 -3.0789 -2.9843 -2.9826 -2.9162 -2.9127 -2.8742 -2.8681 -2.5802 -2.5726 -2.4655 -2.4572 3.6661 3.6679 4.0219 4.0286 4.4310 4.4327 4.9476 4.9681 5.0338 5.0436 5.5216 5.5402 5.5988 5.6169 5.6671 5.6966 5.8329 5.8499 5.9722 5.9805 6.2189 6.2300 6.5645 6.5686 6.6562 6.6581 6.9545 6.9715 7.1981 7.2119 7.8671 7.8734 8.2496 8.2707 8.3292 8.3402 8.4482 8.4626 9.3840 9.3936 9.5440 9.5489 9.6813 9.6963 9.8664 9.8722 10.5028 10.5045 10.7416 10.7438 10.9038 10.9085 11.8432 11.8449 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 0.6662 0.4964 0.0000 0.0000 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 0.2855 0.2973 ( 8229 PWs) bands (ev): -55.8451 -55.8451 -55.8241 -55.8241 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4237 -18.4237 -18.4110 -18.4110 -5.2359 -5.2309 -5.2097 -5.1973 -4.4108 -4.3998 -3.8552 -3.8311 -3.6207 -3.6112 -3.3543 -3.3279 -3.1263 -3.1039 -2.9853 -2.9746 -2.9400 -2.9230 -2.7510 -2.7382 -2.6050 -2.5857 -2.5184 -2.4971 3.8739 3.8754 4.1443 4.1453 4.6834 4.6865 4.9372 4.9524 4.9926 5.0072 5.1343 5.1406 5.3945 5.4033 5.6101 5.6141 5.7220 5.7250 6.0446 6.0471 6.2752 6.2793 6.8538 6.8722 7.0230 7.0321 7.0647 7.0836 7.3156 7.3219 7.6375 7.6466 8.0436 8.0549 8.0983 8.1098 9.0733 9.0859 9.4425 9.4482 9.5856 9.5898 9.6833 9.6941 9.8367 9.8483 10.5751 10.5788 10.7891 10.7948 11.0378 11.0393 11.7402 11.7465 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 0.0265 0.0176 0.0000 0.0000 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 0.2855-0.5946 ( 8222 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4167 -18.4167 -18.4167 -18.4167 -5.2401 -5.2401 -5.2292 -5.2292 -4.1390 -4.1390 -4.1164 -4.1164 -3.4797 -3.4797 -3.4392 -3.4392 -3.1779 -3.1779 -3.1308 -3.1308 -2.7981 -2.7981 -2.7673 -2.7673 -2.5490 -2.5490 -2.5268 -2.5268 4.2763 4.2763 4.2802 4.2802 4.7042 4.7042 4.7121 4.7121 5.0375 5.0375 5.0611 5.0611 5.6361 5.6361 5.6452 5.6452 5.8845 5.8845 5.8991 5.8991 5.9873 5.9873 5.9958 5.9958 7.3796 7.3796 7.3991 7.3991 7.6954 7.6954 7.7125 7.7125 8.1254 8.1254 8.1406 8.1406 9.4758 9.4758 9.4985 9.4985 9.6234 9.6234 9.6451 9.6451 9.8790 9.8790 9.8905 9.8905 11.2622 11.2622 11.2729 11.2729 11.6295 11.6295 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 0.0024 0.0024 0.0004 0.0004 0.0000 0.0000 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 = 0.0000-0.5710 0.0000 ( 8244 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4225 -18.4225 -18.4131 -18.4131 -5.3198 -5.3198 -5.2155 -5.2155 -4.4156 -4.4156 -3.9299 -3.9299 -3.5907 -3.5907 -3.2942 -3.2942 -3.0422 -3.0422 -2.9837 -2.9837 -2.8443 -2.8443 -2.7177 -2.7177 -2.5973 -2.5973 -2.3547 -2.3547 3.9125 3.9125 3.9377 3.9377 4.7969 4.7969 5.0113 5.0113 5.0798 5.0798 5.2907 5.2907 5.5319 5.5319 5.6746 5.6746 5.8164 5.8164 5.9241 5.9241 6.0831 6.0831 6.3302 6.3302 6.3858 6.3858 6.5914 6.5914 6.9678 6.9678 7.7798 7.7798 7.9927 7.9927 8.3197 8.3197 8.4369 8.4369 9.4558 9.4558 9.5265 9.5265 9.6590 9.6590 10.0944 10.0944 10.6972 10.6972 10.8989 10.8989 10.9833 10.9833 11.4742 11.4742 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 0.0101 0.0101 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5710 0.2973 ( 8238 PWs) bands (ev): -55.8451 -55.8451 -55.8240 -55.8240 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4205 -18.4205 -18.4138 -18.4138 -5.3015 -5.2936 -5.2365 -5.2213 -4.3729 -4.3467 -3.9299 -3.8897 -3.7346 -3.7220 -3.3531 -3.3464 -3.1608 -3.1215 -3.0568 -3.0430 -2.8138 -2.8012 -2.6078 -2.5852 -2.5183 -2.5138 -2.3888 -2.3685 3.9824 3.9843 4.3933 4.3955 4.8194 4.8257 4.8892 4.8957 5.0463 5.0529 5.1456 5.1518 5.3161 5.3188 5.5396 5.5403 5.5975 5.6007 6.0206 6.0210 6.1847 6.1913 6.2964 6.2971 6.8798 6.8832 6.9524 6.9563 7.2086 7.2222 7.2391 7.2577 7.7684 7.7694 7.9870 7.9876 9.2275 9.2295 9.5248 9.5332 9.5699 9.5854 9.6471 9.6574 10.0108 10.0246 10.5105 10.5118 10.6980 10.7047 11.1910 11.1926 11.5697 11.5705 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5710-0.5946 ( 8240 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4164 -18.4164 -18.4164 -18.4164 -5.2743 -5.2743 -5.2593 -5.2593 -4.1209 -4.1209 -4.0867 -4.0867 -3.6352 -3.6352 -3.6165 -3.6165 -3.2098 -3.2098 -3.1702 -3.1702 -2.6623 -2.6623 -2.6509 -2.6509 -2.3694 -2.3694 -2.3577 -2.3577 4.2639 4.2639 4.2671 4.2671 4.9061 4.9061 4.9068 4.9068 5.1222 5.1222 5.1309 5.1309 5.4696 5.4696 5.4730 5.4730 5.9052 5.9052 5.9102 5.9102 5.9918 5.9918 5.9995 5.9995 6.9852 6.9852 6.9874 6.9874 7.1841 7.1841 7.1849 7.1849 8.0611 8.0611 8.0694 8.0694 9.4454 9.4454 9.4709 9.4709 9.6834 9.6834 9.7023 9.7023 10.0914 10.0914 10.0942 10.0942 10.9199 10.9199 10.9206 10.9206 11.5796 11.5797 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 0.0215 0.0215 0.0034 0.0034 0.0000 0.0000 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 0.1379-0.0000 ( 8228 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4270 -18.4270 -18.4091 -18.4091 -5.2272 -5.2237 -5.1890 -5.1837 -4.5119 -4.5066 -3.7701 -3.7573 -3.6010 -3.5605 -3.2769 -3.2670 -3.1137 -3.0789 -2.9843 -2.9826 -2.9162 -2.9127 -2.8742 -2.8681 -2.5802 -2.5726 -2.4655 -2.4572 3.6661 3.6679 4.0219 4.0286 4.4310 4.4327 4.9476 4.9681 5.0338 5.0436 5.5216 5.5402 5.5988 5.6169 5.6671 5.6966 5.8329 5.8499 5.9722 5.9805 6.2189 6.2300 6.5645 6.5686 6.6562 6.6581 6.9545 6.9715 7.1981 7.2119 7.8671 7.8734 8.2496 8.2707 8.3292 8.3402 8.4482 8.4626 9.3840 9.3936 9.5440 9.5489 9.6813 9.6963 9.8664 9.8722 10.5028 10.5045 10.7416 10.7438 10.9038 10.9085 11.8432 11.8449 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 0.6662 0.4964 0.0000 0.0000 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 0.1379 0.2973 ( 8229 PWs) bands (ev): -55.8451 -55.8451 -55.8241 -55.8241 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4237 -18.4237 -18.4110 -18.4110 -5.2359 -5.2309 -5.2097 -5.1973 -4.4108 -4.3998 -3.8553 -3.8311 -3.6207 -3.6112 -3.3543 -3.3279 -3.1263 -3.1039 -2.9853 -2.9746 -2.9400 -2.9230 -2.7510 -2.7382 -2.6050 -2.5857 -2.5184 -2.4971 3.8739 3.8754 4.1443 4.1453 4.6834 4.6865 4.9372 4.9524 4.9926 5.0072 5.1343 5.1406 5.3945 5.4033 5.6101 5.6141 5.7220 5.7250 6.0446 6.0471 6.2752 6.2793 6.8538 6.8722 7.0230 7.0321 7.0647 7.0836 7.3156 7.3219 7.6375 7.6466 8.0436 8.0549 8.0983 8.1098 9.0733 9.0859 9.4425 9.4482 9.5856 9.5898 9.6833 9.6941 9.8367 9.8483 10.5751 10.5788 10.7891 10.7948 11.0378 11.0393 11.7402 11.7465 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 0.0265 0.0176 0.0000 0.0000 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 0.1379-0.5946 ( 8222 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4167 -18.4167 -18.4167 -18.4167 -5.2401 -5.2401 -5.2292 -5.2292 -4.1390 -4.1390 -4.1164 -4.1164 -3.4797 -3.4797 -3.4392 -3.4392 -3.1779 -3.1779 -3.1308 -3.1308 -2.7981 -2.7981 -2.7673 -2.7673 -2.5490 -2.5490 -2.5268 -2.5268 4.2763 4.2763 4.2802 4.2802 4.7042 4.7042 4.7121 4.7121 5.0375 5.0375 5.0611 5.0611 5.6361 5.6361 5.6452 5.6452 5.8845 5.8845 5.8991 5.8991 5.9873 5.9873 5.9958 5.9958 7.3796 7.3796 7.3991 7.3991 7.6954 7.6954 7.7125 7.7125 8.1254 8.1254 8.1406 8.1406 9.4758 9.4758 9.4985 9.4985 9.6234 9.6234 9.6451 9.6451 9.8790 9.8790 9.8905 9.8905 11.2622 11.2622 11.2729 11.2729 11.6314 11.6341 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 0.0024 0.0024 0.0004 0.0004 0.0000 0.0000 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 0.4234-0.0000 ( 8264 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4226 -18.4226 -18.4130 -18.4130 -5.3280 -5.3138 -5.2114 -5.2052 -4.4393 -4.4156 -3.9552 -3.9495 -3.6232 -3.6088 -3.1842 -3.1776 -3.0689 -3.0281 -3.0059 -3.0034 -2.8258 -2.8239 -2.7564 -2.7109 -2.5555 -2.5554 -2.4447 -2.4333 3.9275 3.9309 4.1980 4.1995 4.3604 4.3612 4.8969 4.9052 5.2127 5.2186 5.3691 5.3754 5.5701 5.5766 5.5825 5.5982 5.8558 5.8642 5.9348 5.9352 6.0641 6.0687 6.4011 6.4057 6.5496 6.5501 6.7528 6.7547 6.9000 6.9112 7.3050 7.3102 8.0701 8.0749 8.2997 8.3031 8.5257 8.5385 9.4060 9.4190 9.5609 9.5705 9.6751 9.6846 10.0112 10.0125 10.6221 10.6240 10.8934 10.8969 10.9670 10.9702 11.8260 11.8341 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 0.2842 0.1326 0.0000 0.0000 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 0.4234 0.2973 ( 8226 PWs) bands (ev): -55.8451 -55.8451 -55.8240 -55.8240 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4205 -18.4205 -18.4137 -18.4137 -5.2936 -5.2857 -5.2346 -5.2259 -4.4004 -4.3661 -3.9496 -3.9198 -3.7228 -3.7023 -3.3561 -3.3288 -3.1253 -3.1015 -2.9906 -2.9881 -2.7846 -2.7817 -2.6162 -2.6155 -2.5782 -2.5736 -2.4082 -2.3924 4.2846 4.2877 4.3078 4.3085 4.5320 4.5340 4.8661 4.8738 5.0140 5.0184 5.0400 5.0502 5.4669 5.4705 5.5760 5.5773 5.6599 5.6623 5.8633 5.8665 6.3144 6.3217 6.5738 6.5752 6.5930 6.5944 6.9626 6.9691 7.2572 7.2852 7.4673 7.4862 7.6556 7.6597 7.7379 7.7406 9.3236 9.3336 9.4582 9.4672 9.5551 9.5664 9.7167 9.7232 9.9456 9.9475 10.5582 10.5649 10.8139 10.8148 10.9006 10.9077 11.7550 11.7565 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 0.9941 0.9879 0.0085 0.0044 0.0000 0.0000 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 0.4234-0.5946 ( 8222 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4164 -18.4164 -18.4164 -18.4164 -5.2708 -5.2708 -5.2546 -5.2546 -4.1726 -4.1726 -4.0835 -4.0835 -3.7277 -3.7277 -3.5277 -3.5277 -3.0932 -3.0932 -3.0810 -3.0810 -2.8479 -2.8479 -2.6019 -2.6019 -2.4458 -2.4458 -2.3136 -2.3136 4.4986 4.4986 4.5024 4.5024 4.6188 4.6188 4.6259 4.6259 5.0905 5.0905 5.1117 5.1117 5.4362 5.4362 5.4412 5.4412 5.9599 5.9599 5.9714 5.9714 6.0279 6.0279 6.0377 6.0377 7.0297 7.0297 7.0397 7.0397 7.3507 7.3507 7.3788 7.3788 7.7793 7.7793 7.7989 7.7989 9.4172 9.4172 9.4564 9.4564 9.7106 9.7106 9.7356 9.7356 10.0676 10.0676 10.0730 10.0730 11.1275 11.1275 11.1395 11.1395 11.4069 11.4069 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 0.1489 0.1489 0.0097 0.0097 0.0000 0.0000 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 = 0.2500-0.4331 0.0000 ( 8243 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4215 -18.4215 -18.4141 -18.4141 -5.3290 -5.3149 -5.2158 -5.2134 -4.4267 -4.4100 -3.9779 -3.9743 -3.6298 -3.6099 -3.1936 -3.1548 -3.0846 -3.0689 -2.9976 -2.9724 -2.8190 -2.7992 -2.7465 -2.7238 -2.5639 -2.5618 -2.4088 -2.4025 3.9262 3.9299 4.2111 4.2169 4.3924 4.3953 4.9915 4.9993 5.2303 5.2349 5.2867 5.2966 5.5172 5.5235 5.6046 5.6281 5.8439 5.8531 5.9819 5.9898 6.0262 6.0306 6.2303 6.2407 6.6549 6.6619 6.7292 6.7385 6.8403 6.8543 7.3989 7.4061 7.9700 7.9760 8.2726 8.2787 8.5534 8.5570 9.4211 9.4304 9.4931 9.4996 9.7976 9.8098 9.9315 9.9391 10.6849 10.6910 10.7988 10.8019 10.9591 10.9615 11.7043 11.7084 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 0.1155 0.0622 0.0007 0.0004 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 = 0.2500-0.4331 0.2973 ( 8238 PWs) bands (ev): -55.8451 -55.8451 -55.8241 -55.8241 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4197 -18.4197 -18.4145 -18.4145 -5.2974 -5.2859 -5.2397 -5.2347 -4.3914 -4.3584 -3.9702 -3.9315 -3.7332 -3.7095 -3.3457 -3.3004 -3.1264 -3.1088 -3.0155 -2.9989 -2.7955 -2.7761 -2.6138 -2.5914 -2.5792 -2.5617 -2.3805 -2.3720 4.2395 4.2439 4.3704 4.3747 4.5284 4.5326 4.9378 4.9427 4.9826 5.0015 5.1202 5.1366 5.4244 5.4358 5.5446 5.5502 5.6463 5.6547 5.8496 5.8640 6.3542 6.3700 6.4735 6.4862 6.5606 6.5739 6.9807 6.9943 7.2263 7.2438 7.3840 7.4031 7.6585 7.6733 7.7559 7.7747 9.2934 9.3078 9.4331 9.4453 9.5357 9.5454 9.7820 9.7872 9.8781 9.8875 10.5402 10.5482 10.6932 10.6985 11.0490 11.0523 11.6819 11.6823 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 0.9994 0.9982 0.0516 0.0216 0.0000 0.0000 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 = 0.2500-0.4331-0.5946 ( 8232 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4164 -18.4164 -18.4164 -18.4164 -5.2739 -5.2739 -5.2616 -5.2616 -4.1748 -4.1748 -4.0819 -4.0819 -3.7280 -3.7280 -3.5102 -3.5102 -3.1493 -3.1493 -3.0804 -3.0804 -2.8117 -2.8117 -2.6094 -2.6094 -2.4301 -2.4301 -2.2979 -2.2979 4.4831 4.4831 4.4872 4.4872 4.6502 4.6502 4.6580 4.6580 5.1039 5.1039 5.1268 5.1268 5.4784 5.4784 5.4937 5.4937 5.9243 5.9243 5.9354 5.9354 6.0558 6.0558 6.0646 6.0646 6.8800 6.8800 6.8904 6.8904 7.3767 7.3767 7.4019 7.4019 7.8002 7.8002 7.8128 7.8128 9.3896 9.3896 9.4269 9.4269 9.6906 9.6906 9.7155 9.7155 10.0539 10.0539 10.0608 10.0608 11.0636 11.0636 11.0717 11.0717 11.5242 11.5265 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 0.5703 0.5703 0.0787 0.0787 0.0000 0.0000 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 = 0.2500-0.1476-0.0000 ( 8236 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4264 -18.4264 -18.4096 -18.4096 -5.2303 -5.2213 -5.1950 -5.1898 -4.5079 -4.5037 -3.7975 -3.7953 -3.6098 -3.5769 -3.2696 -3.2352 -3.0964 -3.0914 -2.9551 -2.9457 -2.9343 -2.9266 -2.8660 -2.8594 -2.5604 -2.5579 -2.4681 -2.4662 3.6887 3.6933 4.0370 4.0478 4.4896 4.4925 4.8849 4.8891 5.0681 5.0845 5.5316 5.5339 5.5724 5.5924 5.6417 5.6812 5.7456 5.7597 6.0461 6.0519 6.2322 6.2427 6.5956 6.6019 6.6334 6.6375 6.8962 6.8972 7.1892 7.2066 7.9003 7.9017 8.1883 8.2126 8.3386 8.3442 8.4148 8.4256 9.3960 9.4022 9.5858 9.5949 9.6441 9.6523 9.8291 9.8445 10.5566 10.5617 10.7297 10.7301 10.7915 10.7946 11.7707 11.7728 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 0.4526 0.3445 0.0000 0.0000 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 = 0.2500-0.1476 0.2973 ( 8227 PWs) bands (ev): -55.8451 -55.8451 -55.8241 -55.8241 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4233 -18.4233 -18.4114 -18.4114 -5.2361 -5.2305 -5.2122 -5.2116 -4.4044 -4.3968 -3.8715 -3.8511 -3.6408 -3.6311 -3.3405 -3.3074 -3.0835 -3.0640 -3.0159 -3.0030 -2.9434 -2.9379 -2.7460 -2.7124 -2.5763 -2.5750 -2.5138 -2.5080 3.8948 3.8969 4.1735 4.1742 4.7181 4.7194 4.9138 4.9152 4.9771 4.9773 5.2102 5.2197 5.3510 5.3517 5.5752 5.5824 5.7382 5.7398 6.0372 6.0425 6.2879 6.2943 6.8949 6.8958 6.9079 6.9164 7.1687 7.1697 7.2230 7.2260 7.6064 7.6154 7.9591 7.9692 8.1910 8.2009 9.0412 9.0518 9.3979 9.4044 9.5820 9.5857 9.6174 9.6331 9.8595 9.8684 10.5509 10.5523 10.6903 10.6946 11.1773 11.1782 11.6565 11.6612 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 0.4189 0.3085 0.0000 0.0000 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 = 0.2500-0.1476-0.5946 ( 8226 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4166 -18.4166 -18.4166 -18.4166 -5.2407 -5.2407 -5.2379 -5.2379 -4.1391 -4.1391 -4.1227 -4.1227 -3.4567 -3.4567 -3.4549 -3.4549 -3.1784 -3.1784 -3.1447 -3.1447 -2.7806 -2.7806 -2.7737 -2.7737 -2.5351 -2.5351 -2.5194 -2.5194 4.3166 4.3166 4.3236 4.3236 4.6893 4.6893 4.6903 4.6903 5.0474 5.0474 5.0478 5.0478 5.6838 5.6838 5.6910 5.6910 5.8624 5.8624 5.8637 5.8637 5.9854 5.9854 5.9856 5.9856 7.3391 7.3391 7.3428 7.3428 7.6618 7.6618 7.6626 7.6626 8.1624 8.1624 8.1664 8.1664 9.3693 9.3693 9.3733 9.3733 9.6625 9.6625 9.6654 9.6654 9.8748 9.8748 9.8788 9.8788 11.2314 11.2314 11.2323 11.2323 11.7431 11.7461 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 0.8547 0.8547 0.8149 0.8149 0.0000 0.0000 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 =-0.5000-0.2758 0.0000 ( 8244 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4225 -18.4225 -18.4131 -18.4131 -5.3198 -5.3198 -5.2155 -5.2155 -4.4156 -4.4156 -3.9299 -3.9299 -3.5907 -3.5907 -3.2942 -3.2942 -3.0422 -3.0422 -2.9837 -2.9837 -2.8443 -2.8443 -2.7177 -2.7177 -2.5973 -2.5973 -2.3547 -2.3547 3.9125 3.9125 3.9377 3.9377 4.7969 4.7969 5.0113 5.0113 5.0798 5.0798 5.2907 5.2907 5.5319 5.5319 5.6746 5.6746 5.8164 5.8164 5.9241 5.9241 6.0831 6.0831 6.3302 6.3302 6.3858 6.3858 6.5914 6.5914 6.9678 6.9678 7.7798 7.7798 7.9927 7.9927 8.3197 8.3197 8.4369 8.4369 9.4558 9.4558 9.5265 9.5265 9.6590 9.6590 10.0944 10.0944 10.6972 10.6972 10.8989 10.8989 10.9833 10.9833 11.4742 11.4742 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 0.0101 0.0101 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2758 0.2973 ( 8238 PWs) bands (ev): -55.8451 -55.8451 -55.8240 -55.8240 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4205 -18.4205 -18.4138 -18.4138 -5.3015 -5.2936 -5.2365 -5.2213 -4.3729 -4.3467 -3.9299 -3.8897 -3.7346 -3.7220 -3.3531 -3.3464 -3.1608 -3.1215 -3.0568 -3.0430 -2.8138 -2.8012 -2.6078 -2.5852 -2.5183 -2.5138 -2.3888 -2.3685 3.9824 3.9843 4.3933 4.3955 4.8194 4.8257 4.8892 4.8957 5.0463 5.0529 5.1456 5.1518 5.3161 5.3188 5.5396 5.5403 5.5975 5.6007 6.0206 6.0210 6.1847 6.1913 6.2964 6.2971 6.8798 6.8832 6.9524 6.9563 7.2086 7.2222 7.2391 7.2577 7.7684 7.7694 7.9870 7.9876 9.2275 9.2295 9.5248 9.5332 9.5699 9.5854 9.6471 9.6574 10.0108 10.0246 10.5105 10.5118 10.6980 10.7047 11.1910 11.1926 11.5697 11.5705 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2758-0.5946 ( 8240 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4164 -18.4164 -18.4164 -18.4164 -5.2743 -5.2743 -5.2593 -5.2593 -4.1209 -4.1209 -4.0867 -4.0867 -3.6352 -3.6352 -3.6165 -3.6165 -3.2098 -3.2098 -3.1702 -3.1702 -2.6623 -2.6623 -2.6509 -2.6509 -2.3694 -2.3694 -2.3577 -2.3577 4.2639 4.2639 4.2671 4.2671 4.9061 4.9061 4.9068 4.9068 5.1222 5.1222 5.1309 5.1309 5.4696 5.4696 5.4730 5.4730 5.9052 5.9052 5.9102 5.9102 5.9918 5.9918 5.9995 5.9995 6.9852 6.9852 6.9874 6.9874 7.1841 7.1841 7.1849 7.1849 8.0611 8.0611 8.0694 8.0694 9.4454 9.4454 9.4709 9.4709 9.6834 9.6834 9.7023 9.7023 10.0914 10.0914 10.0942 10.0942 10.9199 10.9199 10.9206 10.9206 11.5795 11.5797 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 0.0215 0.0215 0.0034 0.0034 0.0000 0.0000 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 0.0097 0.0000 ( 8243 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4215 -18.4215 -18.4141 -18.4141 -5.3290 -5.3149 -5.2158 -5.2134 -4.4267 -4.4100 -3.9779 -3.9743 -3.6298 -3.6099 -3.1936 -3.1548 -3.0846 -3.0689 -2.9976 -2.9724 -2.8190 -2.7992 -2.7465 -2.7238 -2.5639 -2.5618 -2.4088 -2.4025 3.9262 3.9299 4.2111 4.2169 4.3924 4.3953 4.9915 4.9993 5.2303 5.2349 5.2867 5.2966 5.5172 5.5235 5.6046 5.6281 5.8439 5.8531 5.9819 5.9898 6.0262 6.0306 6.2303 6.2407 6.6549 6.6619 6.7292 6.7385 6.8403 6.8543 7.3989 7.4061 7.9700 7.9760 8.2726 8.2787 8.5534 8.5570 9.4211 9.4304 9.4931 9.4996 9.7976 9.8098 9.9315 9.9391 10.6849 10.6910 10.7988 10.8019 10.9591 10.9615 11.7043 11.7084 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 0.1155 0.0622 0.0007 0.0004 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 0.0097 0.2973 ( 8238 PWs) bands (ev): -55.8451 -55.8451 -55.8241 -55.8241 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4197 -18.4197 -18.4145 -18.4145 -5.2974 -5.2859 -5.2397 -5.2347 -4.3914 -4.3584 -3.9702 -3.9315 -3.7332 -3.7095 -3.3457 -3.3004 -3.1264 -3.1088 -3.0155 -2.9989 -2.7955 -2.7761 -2.6138 -2.5914 -2.5792 -2.5617 -2.3805 -2.3720 4.2395 4.2439 4.3704 4.3747 4.5284 4.5326 4.9378 4.9427 4.9826 5.0015 5.1202 5.1366 5.4244 5.4358 5.5446 5.5502 5.6463 5.6547 5.8496 5.8640 6.3542 6.3700 6.4735 6.4862 6.5606 6.5739 6.9807 6.9943 7.2263 7.2438 7.3840 7.4031 7.6585 7.6733 7.7559 7.7747 9.2934 9.3078 9.4331 9.4453 9.5357 9.5454 9.7820 9.7872 9.8781 9.8875 10.5402 10.5482 10.6932 10.6985 11.0490 11.0523 11.6819 11.6823 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 0.9994 0.9982 0.0516 0.0216 0.0000 0.0000 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 0.0097-0.5946 ( 8232 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4164 -18.4164 -18.4164 -18.4164 -5.2739 -5.2739 -5.2616 -5.2616 -4.1748 -4.1748 -4.0819 -4.0819 -3.7280 -3.7280 -3.5102 -3.5102 -3.1493 -3.1493 -3.0804 -3.0804 -2.8117 -2.8117 -2.6094 -2.6094 -2.4301 -2.4301 -2.2979 -2.2979 4.4831 4.4831 4.4872 4.4872 4.6502 4.6502 4.6580 4.6580 5.1039 5.1039 5.1268 5.1268 5.4784 5.4784 5.4937 5.4937 5.9243 5.9243 5.9354 5.9354 6.0558 6.0558 6.0646 6.0646 6.8800 6.8800 6.8904 6.8904 7.3767 7.3767 7.4018 7.4018 7.8002 7.8002 7.8128 7.8128 9.3896 9.3896 9.4269 9.4269 9.6906 9.6906 9.7155 9.7155 10.0539 10.0539 10.0608 10.0608 11.0636 11.0636 11.0717 11.0717 11.5231 11.5249 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 0.5703 0.5703 0.0787 0.0787 0.0000 0.0000 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 =-0.5000-0.8468 0.0000 ( 8246 PWs) bands (ev): -55.8494 -55.8494 -55.8197 -55.8197 -30.2580 -30.2580 -30.2175 -30.2175 -29.4785 -29.4785 -29.4436 -29.4436 -29.4119 -29.4119 -29.2135 -29.2135 -18.4198 -18.4198 -18.4157 -18.4157 -5.3230 -5.3230 -5.2240 -5.2240 -4.4022 -4.4022 -3.9882 -3.9882 -3.6051 -3.6051 -3.2568 -3.2568 -3.0727 -3.0727 -2.9303 -2.9303 -2.8778 -2.8778 -2.6658 -2.6658 -2.6082 -2.6082 -2.3279 -2.3279 3.9444 3.9444 3.9784 3.9784 4.9326 4.9326 4.9865 4.9865 5.0609 5.0609 5.3082 5.3082 5.4989 5.4989 5.6216 5.6216 5.6516 5.6516 5.9743 5.9743 6.2105 6.2105 6.2828 6.2828 6.3543 6.3543 6.5005 6.5005 7.0203 7.0203 7.8086 7.8086 7.8453 7.8453 8.2110 8.2110 8.4747 8.4747 9.4179 9.4179 9.6394 9.6394 9.6955 9.6955 9.9663 9.9663 10.6681 10.6681 10.8024 10.8024 10.9569 10.9569 11.4428 11.4428 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 0.1421 0.1421 0.0000 0.0000 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 =-0.5000-0.8468 0.2973 ( 8230 PWs) bands (ev): -55.8451 -55.8451 -55.8241 -55.8241 -30.2501 -30.2501 -30.2216 -30.2216 -29.4743 -29.4743 -29.4491 -29.4491 -29.3845 -29.3845 -29.2445 -29.2445 -18.4185 -18.4185 -18.4156 -18.4156 -5.3013 -5.3013 -5.2400 -5.2400 -4.3508 -4.3508 -3.9522 -3.9522 -3.7400 -3.7400 -3.3310 -3.3310 -3.1088 -3.1088 -3.0689 -3.0689 -2.8040 -2.8040 -2.5899 -2.5899 -2.4987 -2.4987 -2.3565 -2.3565 4.0171 4.0171 4.4258 4.4258 4.8600 4.8600 4.9108 4.9108 5.0589 5.0589 5.2412 5.2412 5.3750 5.3750 5.4731 5.4731 5.4954 5.4954 6.0867 6.0867 6.1319 6.1319 6.2649 6.2649 6.8820 6.8820 6.8921 6.8921 7.1201 7.1201 7.2434 7.2434 7.5925 7.5925 8.0972 8.0972 9.1895 9.1895 9.4043 9.4043 9.6328 9.6328 9.6830 9.6830 9.9397 9.9397 10.4424 10.4424 10.5830 10.5830 11.3559 11.3559 11.5136 11.5136 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 0.3100 0.3100 0.0000 0.0000 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 =-0.5000-0.8468-0.5946 ( 8188 PWs) bands (ev): -55.8346 -55.8346 -55.8346 -55.8346 -30.2340 -30.2340 -30.2340 -30.2340 -29.4622 -29.4622 -29.4622 -29.4622 -29.3164 -29.3164 -29.3164 -29.3164 -18.4164 -18.4164 -18.4164 -18.4164 -5.2753 -5.2753 -5.2753 -5.2753 -4.1133 -4.1133 -4.1133 -4.1133 -3.6211 -3.6211 -3.6211 -3.6211 -3.1936 -3.1936 -3.1936 -3.1936 -2.6421 -2.6421 -2.6421 -2.6421 -2.3512 -2.3512 -2.3512 -2.3512 4.3055 4.3055 4.3055 4.3055 4.8899 4.8899 4.8899 4.8899 5.1613 5.1613 5.1613 5.1613 5.5608 5.5608 5.5608 5.5608 5.8391 5.8391 5.8391 5.8391 6.0251 6.0251 6.0251 6.0251 6.8692 6.8692 6.8692 6.8692 7.0978 7.0978 7.0978 7.0978 8.1061 8.1061 8.1061 8.1061 9.3179 9.3179 9.3179 9.3179 9.7009 9.7009 9.7009 9.7009 10.0616 10.0616 10.0616 10.0616 10.8811 10.8811 10.8811 10.8811 11.7577 11.7577 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 0.9961 0.9961 0.9961 0.9961 0.0000 0.0000 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 9.3934 ev ! total energy = -543.27223381 Ry Harris-Foulkes estimate = -543.27223360 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -237.32994290 Ry hartree contribution = 152.12518674 Ry xc contribution = -112.06585794 Ry ewald contribution = -346.00097474 Ry smearing contrib. (-TS) = -0.00064497 Ry convergence has been achieved in 13 iterations Writing output data file BaVS3.save init_run : 17.30s CPU 29.23s WALL ( 1 calls) electrons : 523.88s CPU 533.97s WALL ( 1 calls) Called by init_run: wfcinit : 8.40s CPU 9.42s WALL ( 1 calls) potinit : 0.99s CPU 3.39s WALL ( 1 calls) Called by electrons: c_bands : 396.61s CPU 402.57s WALL ( 14 calls) sum_band : 85.83s CPU 87.17s WALL ( 14 calls) v_of_rho : 1.12s CPU 2.31s WALL ( 14 calls) v_h : 0.05s CPU 0.17s WALL ( 14 calls) v_xc : 1.07s CPU 1.54s WALL ( 14 calls) newd : 41.37s CPU 41.61s WALL ( 14 calls) mix_rho : 1.03s CPU 1.83s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.99s WALL ( 870 calls) cegterg : 376.12s CPU 381.83s WALL ( 420 calls) Called by sum_band: sum_band:bec : 8.60s CPU 8.78s WALL ( 420 calls) addusdens : 18.38s CPU 18.54s WALL ( 14 calls) Called by *egterg: h_psi : 189.18s CPU 191.83s WALL ( 1618 calls) s_psi : 38.09s CPU 38.27s WALL ( 1618 calls) g_psi : 0.33s CPU 0.44s WALL ( 1168 calls) cdiaghg : 94.01s CPU 94.04s WALL ( 1558 calls) cegterg:over : 25.59s CPU 25.46s WALL ( 1168 calls) cegterg:upda : 8.10s CPU 8.29s WALL ( 1168 calls) cegterg:last : 4.61s CPU 4.68s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 122.83s CPU 124.14s WALL ( 1618 calls) h_psi:vnl : 65.90s CPU 67.16s WALL ( 1618 calls) add_vuspsi : 29.05s CPU 30.03s WALL ( 1618 calls) General routines calbec : 51.27s CPU 51.45s WALL ( 2038 calls) fft : 2.36s CPU 3.72s WALL ( 428 calls) ffts : 0.08s CPU 0.16s WALL ( 112 calls) fftw : 128.95s CPU 130.67s WALL ( 480596 calls) interpolate : 0.52s CPU 0.62s WALL ( 112 calls) Parallel routines fft_scatter : 79.50s CPU 82.27s WALL ( 481136 calls) PWSCF : 9m15.08s CPU 10m24.48s WALL This run was terminated on: 21:48:37 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=