Program PWSCF v.5.1.1 starts on 29Nov2015 at 0:41: 0 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 8468 1362 214 Max 149 45 13 8472 1382 221 Sum 7117 2115 619 406569 65917 10459 bravais-lattice index = 14 lattice parameter (alat) = 12.5817 a.u. unit-cell volume = 1466.2385 (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)= 12.581714 celldm(2)= 1.000000 celldm(3)= 0.840949 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.483366 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.483366 0.875418 0.000000 ) a(3) = ( 0.000000 0.000000 0.840949 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.552154 -0.000000 ) b(2) = ( 0.000000 1.142311 -0.000000 ) b(3) = ( 0.000000 0.000000 1.189133 ) 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 ) ( -0.4204743 ) 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 0.2972833), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5945666), wk = 0.0156250 k( 4) = ( 0.0000000 0.2855777 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2855777 0.2972833), wk = 0.0625000 k( 6) = ( 0.0000000 0.2855777 -0.5945666), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5711554 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5711554 0.2972833), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5711554 -0.5945666), wk = 0.0156250 k( 10) = ( 0.2500000 0.1380385 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1380385 0.2972833), wk = 0.0625000 k( 12) = ( 0.2500000 0.1380385 -0.5945666), wk = 0.0312500 k( 13) = ( 0.2500000 0.4236162 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4236162 0.2972833), wk = 0.0625000 k( 15) = ( 0.2500000 0.4236162 -0.5945666), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4331169 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4331169 0.2972833), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4331169 -0.5945666), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1475392 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1475392 0.2972833), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1475392 -0.5945666), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2760770 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2760770 0.2972833), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2760770 -0.5945666), wk = 0.0156250 k( 25) = ( -0.5000000 0.0095007 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0095007 0.2972833), wk = 0.0625000 k( 27) = ( -0.5000000 0.0095007 -0.5945666), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8472325 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8472325 0.2972833), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8472325 -0.5945666), 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: 406569 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 65917 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 360, 98) NL pseudopotentials 0.94 Mb ( 180, 342) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 8470) G-vector shells 0.03 Mb ( 4230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 360, 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 57.2 secs per-process dynamical memory: 94.7 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 = 7.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 122.7 secs total energy = -543.13692266 Ry Harris-Foulkes estimate = -543.40125108 Ry estimated scf accuracy < 0.64442186 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 3.0 total cpu time spent up to now is 159.6 secs total energy = -543.02697231 Ry Harris-Foulkes estimate = -543.40581788 Ry estimated scf accuracy < 2.24921899 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 3.1 total cpu time spent up to now is 191.0 secs total energy = -543.25877928 Ry Harris-Foulkes estimate = -543.29024688 Ry estimated scf accuracy < 0.20938407 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 2.3 total cpu time spent up to now is 220.0 secs total energy = -543.26777855 Ry Harris-Foulkes estimate = -543.27159994 Ry estimated scf accuracy < 0.02228044 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 4.3 total cpu time spent up to now is 263.0 secs total energy = -543.27138948 Ry Harris-Foulkes estimate = -543.27684618 Ry estimated scf accuracy < 0.03237830 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 1.8 total cpu time spent up to now is 291.0 secs total energy = -543.27399016 Ry Harris-Foulkes estimate = -543.27391797 Ry estimated scf accuracy < 0.00027878 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 4.6 total cpu time spent up to now is 343.0 secs total energy = -543.27419158 Ry Harris-Foulkes estimate = -543.27422494 Ry estimated scf accuracy < 0.00022966 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.8 total cpu time spent up to now is 371.0 secs total energy = -543.27421371 Ry Harris-Foulkes estimate = -543.27421212 Ry estimated scf accuracy < 0.00000795 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-09, avg # of iterations = 4.0 total cpu time spent up to now is 411.8 secs total energy = -543.27421746 Ry Harris-Foulkes estimate = -543.27421643 Ry estimated scf accuracy < 0.00000306 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 1.1 total cpu time spent up to now is 439.5 secs total energy = -543.27421824 Ry Harris-Foulkes estimate = -543.27421764 Ry estimated scf accuracy < 0.00000082 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.98E-10, avg # of iterations = 2.8 total cpu time spent up to now is 472.9 secs total energy = -543.27421871 Ry Harris-Foulkes estimate = -543.27421834 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-11, avg # of iterations = 4.0 total cpu time spent up to now is 514.0 secs total energy = -543.27421893 Ry Harris-Foulkes estimate = -543.27421873 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 2.6 total cpu time spent up to now is 545.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8223 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2144 -29.2144 -18.4332 -18.4332 -18.4097 -18.4097 -5.1790 -5.1790 -5.0816 -5.0816 -4.6151 -4.6151 -3.5379 -3.5379 -3.4558 -3.4558 -3.3521 -3.3521 -3.3010 -3.3010 -3.2320 -3.2320 -2.8228 -2.8228 -2.7530 -2.7530 -2.6547 -2.6547 -2.6284 -2.6284 3.2960 3.2960 4.1219 4.1219 4.6175 4.6175 4.7732 4.7732 4.9947 4.9947 5.6804 5.6804 5.6989 5.6989 5.7061 5.7061 5.7365 5.7365 6.1504 6.1504 6.1988 6.1988 6.7326 6.7326 6.7661 6.7661 7.3479 7.3479 7.9177 7.9177 7.9547 7.9547 8.0642 8.0642 8.3495 8.3495 8.7798 8.7798 9.3186 9.3186 9.4722 9.4722 9.6024 9.6024 9.7475 9.7475 10.2334 10.2334 10.5768 10.5768 10.9579 10.9579 12.2390 12.2390 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 0.9712 0.9712 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 k = 0.0000 0.0000 0.2973 ( 8229 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4290 -18.4290 -18.4125 -18.4125 -5.1910 -5.1910 -5.1531 -5.1531 -4.4565 -4.4565 -3.7793 -3.7793 -3.4095 -3.4095 -3.3509 -3.3509 -3.2238 -3.2238 -2.9886 -2.9886 -2.8508 -2.8508 -2.7812 -2.7812 -2.7757 -2.7757 -2.7452 -2.7452 3.5795 3.5795 4.0149 4.0149 4.7959 4.7959 4.9602 4.9602 5.0124 5.0124 5.2949 5.2949 5.4032 5.4032 5.6625 5.6625 5.6701 5.6701 6.2177 6.2177 6.2900 6.2900 6.9107 6.9107 7.2810 7.2810 7.4243 7.4243 7.4934 7.4934 8.1364 8.1364 8.2033 8.2033 8.4823 8.4823 8.7995 8.7995 9.4399 9.4399 9.4575 9.4575 9.5731 9.5731 9.7877 9.7877 10.5095 10.5095 10.8193 10.8193 11.0382 11.0382 11.9420 11.9420 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 0.0045 0.0045 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5946 ( 8244 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4201 -18.4201 -18.4201 -18.4201 -5.2053 -5.2053 -5.2053 -5.2053 -4.1552 -4.1552 -4.1552 -4.1552 -3.1519 -3.1519 -3.1519 -3.1519 -3.0678 -3.0678 -3.0678 -3.0678 -3.0296 -3.0296 -3.0296 -3.0296 -2.7935 -2.7935 -2.7935 -2.7935 4.0402 4.0402 4.0402 4.0402 4.9299 4.9299 4.9299 4.9299 5.0287 5.0287 5.0287 5.0287 5.6419 5.6419 5.6419 5.6419 5.9288 5.9288 5.9288 5.9288 5.9481 5.9481 5.9481 5.9481 7.8550 7.8550 7.8550 7.8550 8.1821 8.1821 8.1821 8.1821 8.2463 8.2463 8.2463 8.2463 9.3868 9.3868 9.3868 9.3868 9.6171 9.6171 9.6171 9.6171 9.7434 9.7434 9.7434 9.7434 11.4643 11.4643 11.4643 11.4643 11.6770 11.6770 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 0.1831 0.1831 0.1831 0.1831 0.0000 0.0000 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 0.2856-0.0000 ( 8237 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2144 -29.2144 -18.4301 -18.4301 -18.4123 -18.4123 -5.2313 -5.2280 -5.1920 -5.1872 -4.5055 -4.5014 -3.7845 -3.7708 -3.6046 -3.5711 -3.2623 -3.2525 -3.1154 -3.0809 -2.9728 -2.9719 -2.9361 -2.9247 -2.8942 -2.8917 -2.5710 -2.5683 -2.4809 -2.4742 3.6600 3.6618 4.0371 4.0429 4.4382 4.4407 4.9481 4.9690 5.0588 5.0695 5.5042 5.5223 5.6327 5.6357 5.6516 5.6680 5.8113 5.8268 5.9932 5.9991 6.1921 6.2008 6.5879 6.5920 6.6338 6.6358 6.9770 6.9952 7.1764 7.1923 7.8222 7.8267 8.1479 8.1695 8.3845 8.3888 8.4500 8.4608 9.3757 9.3834 9.5467 9.5499 9.6937 9.7062 9.8784 9.8841 10.4315 10.4325 10.7483 10.7493 10.9068 10.9111 11.8059 11.8089 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 0.3358 0.2225 0.0000 0.0000 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 0.2856 0.2973 ( 8237 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4268 -18.4268 -18.4142 -18.4142 -5.2415 -5.2372 -5.2131 -5.2019 -4.4082 -4.3981 -3.8705 -3.8474 -3.6207 -3.6106 -3.3424 -3.3207 -3.1069 -3.0918 -2.9927 -2.9849 -2.9571 -2.9442 -2.7534 -2.7405 -2.6096 -2.5940 -2.5247 -2.5077 3.8656 3.8670 4.1438 4.1450 4.6845 4.6874 4.9494 4.9660 5.0030 5.0203 5.1347 5.1397 5.3974 5.4072 5.6302 5.6324 5.7118 5.7132 6.0641 6.0674 6.2437 6.2479 6.8404 6.8579 7.0092 7.0204 7.0646 7.0850 7.3143 7.3198 7.6032 7.6081 8.0150 8.0284 8.0893 8.1018 9.0748 9.0872 9.4365 9.4430 9.5448 9.5494 9.7221 9.7319 9.8324 9.8441 10.5276 10.5317 10.7883 10.7942 11.0270 11.0287 11.6999 11.7069 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 0.0058 0.0036 0.0000 0.0000 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 0.2856-0.5946 ( 8228 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4198 -18.4198 -18.4198 -18.4198 -5.2458 -5.2458 -5.2361 -5.2361 -4.1455 -4.1455 -4.1252 -4.1252 -3.4648 -3.4648 -3.4282 -3.4282 -3.1837 -3.1837 -3.1346 -3.1346 -2.8095 -2.8095 -2.7822 -2.7822 -2.5488 -2.5488 -2.5298 -2.5298 4.2640 4.2640 4.2676 4.2676 4.7017 4.7017 4.7093 4.7093 5.0498 5.0498 5.0727 5.0727 5.6591 5.6591 5.6671 5.6671 5.8718 5.8718 5.8823 5.8823 5.9937 5.9937 6.0030 6.0030 7.3561 7.3561 7.3759 7.3759 7.6662 7.6662 7.6840 7.6840 8.1277 8.1277 8.1430 8.1430 9.4757 9.4757 9.4996 9.4996 9.6110 9.6110 9.6342 9.6342 9.8667 9.8667 9.8779 9.8779 11.2302 11.2302 11.2414 11.2414 11.6169 11.6232 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 0.0003 0.0003 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 0.0000 0.0000 k = 0.0000-0.5712 0.0000 ( 8248 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2144 -29.2144 -18.4257 -18.4257 -18.4163 -18.4163 -5.3228 -5.3228 -5.2201 -5.2201 -4.4106 -4.4106 -3.9443 -3.9443 -3.5987 -3.5987 -3.2709 -3.2709 -3.0465 -3.0465 -2.9613 -2.9613 -2.8764 -2.8764 -2.7399 -2.7399 -2.5955 -2.5955 -2.3655 -2.3655 3.9035 3.9035 3.9524 3.9524 4.8377 4.8377 4.9911 4.9911 5.1068 5.1068 5.2819 5.2819 5.5120 5.5120 5.6810 5.6810 5.8280 5.8280 5.8762 5.8762 6.0907 6.0907 6.3363 6.3363 6.3906 6.3906 6.5626 6.5626 6.9972 6.9972 7.7346 7.7346 7.9514 7.9514 8.2349 8.2349 8.5068 8.5068 9.4520 9.4520 9.5096 9.5096 9.6826 9.6826 10.1016 10.1016 10.6293 10.6293 10.9051 10.9051 10.9657 10.9657 11.4411 11.4411 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 0.0018 0.0018 0.0000 0.0000 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 = 0.0000-0.5712 0.2973 ( 8246 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4236 -18.4236 -18.4170 -18.4170 -5.3066 -5.2999 -5.2409 -5.2270 -4.3717 -4.3472 -3.9425 -3.9083 -3.7326 -3.7214 -3.3363 -3.3351 -3.1365 -3.1085 -3.0603 -3.0521 -2.8346 -2.8253 -2.6204 -2.6037 -2.5175 -2.5152 -2.3936 -2.3780 3.9682 3.9699 4.3954 4.3979 4.8437 4.8500 4.8746 4.8815 5.0604 5.0664 5.1705 5.1743 5.3293 5.3329 5.5373 5.5382 5.5890 5.5925 6.0086 6.0094 6.1807 6.1871 6.2731 6.2748 6.8854 6.8892 6.9591 6.9634 7.1775 7.1878 7.2312 7.2475 7.7268 7.7283 7.9742 7.9751 9.2390 9.2411 9.5008 9.5082 9.5486 9.5644 9.6734 9.6826 10.0090 10.0227 10.4619 10.4621 10.6953 10.7010 11.1759 11.1777 11.5352 11.5360 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 0.9999 0.9999 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 = 0.0000-0.5712-0.5946 ( 8248 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4196 -18.4196 -18.4196 -18.4196 -5.2803 -5.2803 -5.2671 -5.2671 -4.1316 -4.1316 -4.1006 -4.1006 -3.6149 -3.6149 -3.5984 -3.5984 -3.2127 -3.2127 -3.1752 -3.1752 -2.6774 -2.6774 -2.6663 -2.6663 -2.3695 -2.3695 -2.3602 -2.3602 4.2517 4.2517 4.2547 4.2547 4.8946 4.8946 4.8963 4.8963 5.1433 5.1433 5.1507 5.1507 5.5008 5.5008 5.5051 5.5051 5.8933 5.8933 5.8988 5.8988 5.9843 5.9843 5.9919 5.9919 6.9562 6.9562 6.9563 6.9563 7.1800 7.1800 7.1826 7.1826 8.0448 8.0448 8.0525 8.0525 9.4586 9.4586 9.4868 9.4868 9.6562 9.6562 9.6778 9.6778 10.0724 10.0724 10.0754 10.0754 10.9072 10.9072 10.9080 10.9080 11.5631 11.5632 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 0.0011 0.0011 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 0.0000 0.0000 k = 0.2500 0.1380-0.0000 ( 8237 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2144 -29.2144 -18.4301 -18.4301 -18.4123 -18.4123 -5.2313 -5.2280 -5.1920 -5.1872 -4.5055 -4.5014 -3.7845 -3.7708 -3.6046 -3.5711 -3.2623 -3.2525 -3.1154 -3.0809 -2.9728 -2.9719 -2.9361 -2.9247 -2.8942 -2.8917 -2.5710 -2.5683 -2.4809 -2.4742 3.6600 3.6618 4.0371 4.0429 4.4382 4.4407 4.9481 4.9690 5.0588 5.0695 5.5042 5.5223 5.6327 5.6357 5.6516 5.6680 5.8113 5.8268 5.9932 5.9991 6.1921 6.2008 6.5879 6.5920 6.6338 6.6358 6.9770 6.9952 7.1764 7.1923 7.8222 7.8267 8.1479 8.1695 8.3845 8.3888 8.4500 8.4608 9.3757 9.3834 9.5467 9.5499 9.6937 9.7062 9.8784 9.8841 10.4315 10.4325 10.7483 10.7493 10.9068 10.9111 11.8059 11.8089 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 0.3358 0.2225 0.0000 0.0000 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 0.1380 0.2973 ( 8237 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4268 -18.4268 -18.4142 -18.4142 -5.2415 -5.2372 -5.2131 -5.2019 -4.4082 -4.3981 -3.8705 -3.8474 -3.6207 -3.6106 -3.3424 -3.3207 -3.1069 -3.0918 -2.9927 -2.9849 -2.9571 -2.9442 -2.7534 -2.7405 -2.6096 -2.5940 -2.5247 -2.5077 3.8656 3.8670 4.1438 4.1450 4.6845 4.6874 4.9494 4.9660 5.0030 5.0203 5.1347 5.1397 5.3974 5.4072 5.6302 5.6324 5.7118 5.7132 6.0641 6.0674 6.2437 6.2479 6.8404 6.8579 7.0092 7.0204 7.0646 7.0850 7.3143 7.3198 7.6032 7.6081 8.0150 8.0284 8.0893 8.1018 9.0748 9.0872 9.4365 9.4430 9.5448 9.5494 9.7221 9.7319 9.8324 9.8441 10.5276 10.5317 10.7883 10.7942 11.0270 11.0287 11.6999 11.7069 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 0.0058 0.0036 0.0000 0.0000 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 0.1380-0.5946 ( 8228 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4198 -18.4198 -18.4198 -18.4198 -5.2458 -5.2458 -5.2361 -5.2361 -4.1455 -4.1455 -4.1252 -4.1252 -3.4648 -3.4648 -3.4282 -3.4282 -3.1837 -3.1837 -3.1346 -3.1346 -2.8095 -2.8095 -2.7822 -2.7822 -2.5488 -2.5488 -2.5298 -2.5298 4.2640 4.2640 4.2676 4.2676 4.7017 4.7017 4.7093 4.7093 5.0498 5.0498 5.0727 5.0727 5.6591 5.6591 5.6671 5.6671 5.8718 5.8718 5.8823 5.8823 5.9937 5.9937 6.0030 6.0030 7.3561 7.3561 7.3759 7.3759 7.6662 7.6662 7.6840 7.6840 8.1277 8.1277 8.1430 8.1430 9.4757 9.4757 9.4996 9.4996 9.6110 9.6110 9.6342 9.6342 9.8667 9.8667 9.8779 9.8779 11.2302 11.2302 11.2414 11.2414 11.6155 11.6210 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 0.0003 0.0003 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 0.0000 0.0000 k = 0.2500 0.4236-0.0000 ( 8270 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2143 -29.2143 -18.4257 -18.4257 -18.4163 -18.4163 -5.3293 -5.3171 -5.2162 -5.2118 -4.4323 -4.4119 -3.9699 -3.9619 -3.6230 -3.6149 -3.1726 -3.1683 -3.0472 -3.0367 -3.0155 -3.0019 -2.8240 -2.8196 -2.7754 -2.7340 -2.5622 -2.5597 -2.4604 -2.4523 3.9431 3.9459 4.1808 4.1820 4.3641 4.3663 4.9554 4.9632 5.1859 5.1915 5.3607 5.3629 5.5369 5.5428 5.5986 5.6111 5.8855 5.8883 5.9199 5.9317 6.0960 6.1007 6.3892 6.3922 6.5476 6.5499 6.7448 6.7461 6.8338 6.8451 7.3096 7.3200 8.0435 8.0474 8.2171 8.2242 8.5804 8.5839 9.3802 9.3919 9.5842 9.5945 9.6746 9.6824 10.0221 10.0232 10.5616 10.5629 10.8814 10.8866 10.9557 10.9589 11.7788 11.7881 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 0.2659 0.1330 0.0000 0.0000 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 0.4236 0.2973 ( 8232 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4236 -18.4236 -18.4170 -18.4170 -5.2976 -5.2915 -5.2402 -5.2326 -4.3977 -4.3672 -3.9589 -3.9349 -3.7214 -3.7067 -3.3380 -3.3133 -3.1207 -3.0970 -2.9998 -2.9963 -2.7912 -2.7843 -2.6276 -2.6248 -2.5787 -2.5771 -2.4220 -2.4098 4.2784 4.2814 4.2923 4.2930 4.5299 4.5323 4.8938 4.9014 5.0250 5.0272 5.0418 5.0469 5.4838 5.4856 5.6021 5.6034 5.6597 5.6606 5.8603 5.8646 6.2792 6.2865 6.5702 6.5733 6.6016 6.6017 6.9449 6.9507 7.2122 7.2407 7.4201 7.4417 7.6868 7.6968 7.7128 7.7137 9.3207 9.3282 9.4373 9.4446 9.5893 9.5997 9.6913 9.6955 9.9499 9.9523 10.5138 10.5210 10.8020 10.8033 10.8847 10.8914 11.7239 11.7247 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 0.9664 0.9433 0.0054 0.0032 0.0000 0.0000 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 0.4236-0.5946 ( 8230 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4196 -18.4196 -18.4196 -18.4196 -5.2768 -5.2768 -5.2628 -5.2628 -4.1837 -4.1837 -4.0911 -4.0911 -3.7186 -3.7186 -3.5059 -3.5059 -3.0991 -3.0991 -3.0832 -3.0832 -2.8608 -2.8608 -2.6077 -2.6077 -2.4522 -2.4522 -2.3196 -2.3196 4.4854 4.4854 4.4896 4.4896 4.6016 4.6016 4.6085 4.6085 5.1113 5.1113 5.1330 5.1330 5.4809 5.4809 5.4849 5.4849 5.9370 5.9370 5.9491 5.9491 6.0245 6.0245 6.0420 6.0420 7.0356 7.0356 7.0447 7.0447 7.2751 7.2751 7.2980 7.2980 7.8029 7.8029 7.8183 7.8183 9.4307 9.4307 9.4710 9.4710 9.6855 9.6855 9.7125 9.7125 10.0492 10.0492 10.0550 10.0550 11.1104 11.1104 11.1222 11.1222 11.3846 11.3849 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 0.0088 0.0088 0.0005 0.0005 0.0000 0.0000 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 ( 8249 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2143 -29.2143 -18.4246 -18.4246 -18.4173 -18.4173 -5.3262 -5.3133 -5.2198 -5.2169 -4.4176 -4.4020 -3.9871 -3.9849 -3.6403 -3.6238 -3.2113 -3.1785 -3.1120 -3.0859 -2.9813 -2.9653 -2.8345 -2.8172 -2.7333 -2.7215 -2.5601 -2.5577 -2.4023 -2.3967 3.9426 3.9463 4.2239 4.2291 4.4059 4.4083 4.9857 4.9942 5.2391 5.2399 5.2826 5.2903 5.5226 5.5238 5.5944 5.6150 5.8282 5.8381 5.9493 5.9570 5.9953 5.9999 6.2460 6.2580 6.6724 6.6782 6.7308 6.7426 6.8498 6.8614 7.3716 7.3785 7.9502 7.9563 8.2269 8.2331 8.5670 8.5761 9.4026 9.4099 9.5208 9.5285 9.7814 9.7946 9.9496 9.9583 10.6485 10.6536 10.7725 10.7736 10.9315 10.9336 11.6870 11.6908 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 0.0652 0.0393 0.0000 0.0000 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 ( 8249 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4229 -18.4229 -18.4177 -18.4177 -5.2970 -5.2870 -5.2440 -5.2389 -4.3848 -4.3538 -3.9745 -3.9375 -3.7494 -3.7257 -3.3513 -3.3121 -3.1330 -3.1232 -3.0204 -3.0013 -2.7994 -2.7848 -2.6199 -2.6027 -2.5652 -2.5537 -2.3755 -2.3679 4.2479 4.2521 4.3806 4.3848 4.5455 4.5487 4.9284 4.9369 4.9800 4.9938 5.1213 5.1356 5.4158 5.4268 5.5421 5.5499 5.6456 5.6559 5.8489 5.8615 6.3321 6.3486 6.4715 6.4806 6.5582 6.5678 6.9823 6.9961 7.2279 7.2412 7.3908 7.4065 7.6516 7.6690 7.6983 7.7190 9.2726 9.2872 9.4021 9.4117 9.5532 9.5636 9.7944 9.8026 9.8871 9.8986 10.5143 10.5234 10.6692 10.6747 11.0284 11.0316 11.6583 11.6593 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 0.9990 0.9971 0.0677 0.0347 0.0000 0.0000 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 ( 8240 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4196 -18.4196 -18.4196 -18.4196 -5.2770 -5.2770 -5.2664 -5.2664 -4.1792 -4.1792 -4.0735 -4.0735 -3.7481 -3.7481 -3.5125 -3.5125 -3.1566 -3.1566 -3.0886 -3.0886 -2.8137 -2.8137 -2.6099 -2.6099 -2.4272 -2.4272 -2.2969 -2.2969 4.4881 4.4881 4.4924 4.4924 4.6523 4.6523 4.6604 4.6604 5.1026 5.1026 5.1263 5.1263 5.4640 5.4640 5.4810 5.4810 5.9299 5.9299 5.9419 5.9419 6.0755 6.0755 6.0819 6.0819 6.8378 6.8378 6.8477 6.8477 7.3918 7.3918 7.4189 7.4189 7.7669 7.7669 7.7821 7.7821 9.3632 9.3632 9.3970 9.3970 9.7098 9.7098 9.7319 9.7319 10.0529 10.0529 10.0603 10.0603 11.0329 11.0329 11.0417 11.0417 11.4981 11.4991 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 0.5581 0.5581 0.0957 0.0957 0.0000 0.0000 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 = 0.2500-0.1475-0.0000 ( 8240 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2143 -29.2143 -18.4296 -18.4296 -18.4128 -18.4128 -5.2272 -5.2184 -5.1985 -5.1928 -4.4999 -4.4982 -3.7987 -3.7976 -3.6093 -3.5793 -3.3399 -3.3146 -3.1014 -3.0964 -2.9749 -2.9648 -2.8972 -2.8930 -2.8576 -2.8504 -2.5710 -2.5710 -2.4492 -2.4479 3.6972 3.7009 4.0540 4.0642 4.4812 4.4825 4.8711 4.8755 5.1069 5.1192 5.5523 5.5660 5.5776 5.5797 5.6181 5.6507 5.7794 5.7917 5.9761 5.9854 6.2172 6.2268 6.5895 6.5956 6.6585 6.6651 6.8529 6.8543 7.1868 7.2017 7.9100 7.9125 8.2002 8.2221 8.3280 8.3332 8.3578 8.3734 9.3770 9.3830 9.6068 9.6148 9.6794 9.6875 9.8020 9.8179 10.4968 10.5020 10.7359 10.7365 10.7809 10.7836 11.7528 11.7537 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 0.3144 0.2278 0.0000 0.0000 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 = 0.2500-0.1475 0.2973 ( 8227 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4264 -18.4264 -18.4146 -18.4146 -5.2347 -5.2296 -5.2169 -5.2160 -4.3969 -4.3915 -3.8736 -3.8513 -3.6545 -3.6504 -3.3709 -3.3446 -3.1117 -3.0930 -3.0031 -2.9960 -2.9270 -2.9224 -2.7448 -2.7184 -2.5755 -2.5745 -2.5017 -2.4986 3.9029 3.9043 4.1696 4.1697 4.7393 4.7396 4.9060 4.9064 4.9728 4.9750 5.2009 5.2131 5.3724 5.3728 5.6230 5.6311 5.7105 5.7113 5.9686 5.9752 6.3321 6.3389 6.8455 6.8479 6.8933 6.8998 7.1678 7.1699 7.2187 7.2231 7.6175 7.6366 7.9522 7.9624 8.1525 8.1633 9.0147 9.0267 9.3610 9.3678 9.6102 9.6209 9.6321 9.6329 9.8700 9.8803 10.5353 10.5414 10.6548 10.6560 11.1622 11.1635 11.6494 11.6517 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 0.5990 0.4743 0.0000 0.0000 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 = 0.2500-0.1475-0.5946 ( 8226 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4198 -18.4198 -18.4198 -18.4198 -5.2437 -5.2437 -5.2414 -5.2414 -4.1362 -4.1362 -4.1214 -4.1214 -3.4826 -3.4826 -3.4771 -3.4771 -3.1785 -3.1785 -3.1537 -3.1537 -2.7704 -2.7704 -2.7642 -2.7642 -2.5336 -2.5336 -2.5215 -2.5215 4.3141 4.3141 4.3196 4.3196 4.6983 4.6983 4.6986 4.6986 5.0488 5.0488 5.0491 5.0491 5.6422 5.6422 5.6499 5.6499 5.9248 5.9248 5.9260 5.9260 5.9724 5.9724 5.9740 5.9740 7.2801 7.2801 7.2832 7.2832 7.6848 7.6848 7.6858 7.6858 8.1413 8.1413 8.1457 8.1457 9.3186 9.3186 9.3220 9.3220 9.7127 9.7127 9.7167 9.7167 9.8681 9.8681 9.8734 9.8734 11.1980 11.1980 11.2015 11.2015 11.7016 11.7043 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 0.9712 0.9712 0.9631 0.9631 0.0000 0.0000 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 =-0.5000-0.2761 0.0000 ( 8248 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2144 -29.2144 -18.4257 -18.4257 -18.4163 -18.4163 -5.3228 -5.3228 -5.2201 -5.2201 -4.4106 -4.4106 -3.9443 -3.9443 -3.5987 -3.5987 -3.2709 -3.2709 -3.0465 -3.0465 -2.9613 -2.9613 -2.8764 -2.8764 -2.7399 -2.7399 -2.5955 -2.5955 -2.3655 -2.3655 3.9035 3.9035 3.9524 3.9524 4.8377 4.8377 4.9911 4.9911 5.1068 5.1068 5.2819 5.2819 5.5120 5.5120 5.6810 5.6810 5.8280 5.8280 5.8762 5.8762 6.0907 6.0907 6.3363 6.3363 6.3906 6.3906 6.5626 6.5626 6.9972 6.9972 7.7346 7.7346 7.9514 7.9514 8.2349 8.2349 8.5068 8.5068 9.4520 9.4520 9.5096 9.5096 9.6826 9.6826 10.1016 10.1016 10.6293 10.6293 10.9051 10.9051 10.9657 10.9657 11.4411 11.4411 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 0.0018 0.0018 0.0000 0.0000 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 =-0.5000-0.2761 0.2973 ( 8246 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4236 -18.4236 -18.4170 -18.4170 -5.3066 -5.2999 -5.2409 -5.2270 -4.3717 -4.3472 -3.9425 -3.9083 -3.7326 -3.7214 -3.3363 -3.3351 -3.1365 -3.1085 -3.0603 -3.0521 -2.8346 -2.8253 -2.6204 -2.6037 -2.5175 -2.5152 -2.3936 -2.3780 3.9682 3.9699 4.3954 4.3979 4.8437 4.8500 4.8746 4.8815 5.0604 5.0664 5.1705 5.1743 5.3293 5.3329 5.5373 5.5382 5.5890 5.5925 6.0086 6.0094 6.1807 6.1871 6.2731 6.2748 6.8854 6.8892 6.9591 6.9634 7.1775 7.1878 7.2312 7.2475 7.7268 7.7283 7.9742 7.9751 9.2390 9.2411 9.5008 9.5082 9.5486 9.5644 9.6734 9.6826 10.0090 10.0227 10.4619 10.4621 10.6953 10.7010 11.1759 11.1777 11.5352 11.5360 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 0.9999 0.9999 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 =-0.5000-0.2761-0.5946 ( 8248 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4196 -18.4196 -18.4196 -18.4196 -5.2803 -5.2803 -5.2671 -5.2671 -4.1316 -4.1316 -4.1006 -4.1006 -3.6149 -3.6149 -3.5984 -3.5984 -3.2127 -3.2127 -3.1752 -3.1752 -2.6774 -2.6774 -2.6663 -2.6663 -2.3695 -2.3695 -2.3602 -2.3602 4.2517 4.2517 4.2547 4.2547 4.8946 4.8946 4.8963 4.8963 5.1433 5.1433 5.1507 5.1507 5.5008 5.5008 5.5051 5.5051 5.8933 5.8933 5.8988 5.8988 5.9843 5.9843 5.9919 5.9919 6.9562 6.9562 6.9563 6.9563 7.1800 7.1800 7.1826 7.1826 8.0448 8.0448 8.0525 8.0525 9.4586 9.4586 9.4868 9.4868 9.6562 9.6562 9.6778 9.6778 10.0724 10.0724 10.0754 10.0754 10.9072 10.9072 10.9080 10.9080 11.5631 11.5634 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 0.0011 0.0011 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 0.0000 0.0000 k =-0.5000 0.0095 0.0000 ( 8249 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2143 -29.2143 -18.4246 -18.4246 -18.4173 -18.4173 -5.3262 -5.3133 -5.2198 -5.2169 -4.4176 -4.4020 -3.9871 -3.9849 -3.6403 -3.6238 -3.2113 -3.1785 -3.1120 -3.0859 -2.9813 -2.9653 -2.8345 -2.8172 -2.7333 -2.7215 -2.5601 -2.5577 -2.4023 -2.3967 3.9426 3.9463 4.2239 4.2291 4.4059 4.4083 4.9857 4.9942 5.2391 5.2399 5.2826 5.2903 5.5226 5.5238 5.5944 5.6150 5.8282 5.8381 5.9493 5.9570 5.9953 5.9999 6.2460 6.2580 6.6724 6.6782 6.7308 6.7426 6.8498 6.8614 7.3716 7.3785 7.9502 7.9563 8.2269 8.2331 8.5670 8.5761 9.4026 9.4099 9.5208 9.5285 9.7814 9.7946 9.9496 9.9583 10.6485 10.6536 10.7725 10.7736 10.9315 10.9336 11.6870 11.6907 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 0.0652 0.0393 0.0000 0.0000 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 0.0095 0.2973 ( 8249 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4229 -18.4229 -18.4177 -18.4177 -5.2970 -5.2870 -5.2440 -5.2389 -4.3848 -4.3538 -3.9745 -3.9375 -3.7494 -3.7257 -3.3513 -3.3121 -3.1330 -3.1232 -3.0204 -3.0013 -2.7994 -2.7848 -2.6199 -2.6027 -2.5652 -2.5537 -2.3755 -2.3679 4.2479 4.2521 4.3806 4.3848 4.5455 4.5487 4.9284 4.9369 4.9800 4.9938 5.1213 5.1356 5.4158 5.4268 5.5421 5.5499 5.6456 5.6559 5.8489 5.8615 6.3321 6.3486 6.4715 6.4806 6.5582 6.5678 6.9823 6.9961 7.2279 7.2412 7.3908 7.4065 7.6516 7.6690 7.6983 7.7190 9.2726 9.2872 9.4021 9.4117 9.5532 9.5636 9.7944 9.8026 9.8871 9.8986 10.5143 10.5234 10.6692 10.6747 11.0284 11.0316 11.6583 11.6593 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 0.9990 0.9971 0.0677 0.0347 0.0000 0.0000 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 0.0095-0.5946 ( 8240 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4196 -18.4196 -18.4196 -18.4196 -5.2770 -5.2770 -5.2664 -5.2664 -4.1792 -4.1792 -4.0735 -4.0735 -3.7481 -3.7481 -3.5125 -3.5125 -3.1566 -3.1566 -3.0886 -3.0886 -2.8137 -2.8137 -2.6099 -2.6099 -2.4272 -2.4272 -2.2969 -2.2969 4.4881 4.4881 4.4924 4.4924 4.6523 4.6523 4.6604 4.6604 5.1026 5.1026 5.1263 5.1263 5.4640 5.4640 5.4810 5.4810 5.9299 5.9299 5.9419 5.9419 6.0755 6.0755 6.0819 6.0819 6.8378 6.8378 6.8477 6.8477 7.3918 7.3918 7.4189 7.4189 7.7669 7.7669 7.7821 7.7821 9.3632 9.3632 9.3970 9.3970 9.7098 9.7098 9.7319 9.7319 10.0529 10.0529 10.0603 10.0603 11.0329 11.0329 11.0417 11.0417 11.4984 11.4996 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 0.5581 0.5581 0.0957 0.0957 0.0000 0.0000 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 =-0.5000-0.8472 0.0000 ( 8246 PWs) bands (ev): -55.8533 -55.8533 -55.8243 -55.8243 -30.2631 -30.2631 -30.2228 -30.2228 -29.4896 -29.4896 -29.4531 -29.4531 -29.4018 -29.4018 -29.2143 -29.2143 -18.4231 -18.4231 -18.4188 -18.4188 -5.3153 -5.3153 -5.2272 -5.2272 -4.3891 -4.3891 -3.9963 -3.9963 -3.6104 -3.6104 -3.3402 -3.3402 -3.0727 -3.0727 -2.9778 -2.9778 -2.8371 -2.8371 -2.6523 -2.6523 -2.5948 -2.5948 -2.3123 -2.3123 3.9629 3.9629 4.0133 4.0133 4.9323 4.9323 4.9844 4.9844 5.0456 5.0456 5.2922 5.2922 5.5607 5.5607 5.5804 5.5804 5.6455 5.6455 5.8468 5.8468 6.2644 6.2644 6.2780 6.2780 6.3388 6.3388 6.5853 6.5853 6.9258 6.9258 7.8340 7.8340 7.8539 7.8539 8.2012 8.2012 8.4439 8.4439 9.3945 9.3945 9.6782 9.6782 9.7280 9.7280 9.9314 9.9314 10.6475 10.6475 10.7583 10.7583 10.9225 10.9225 11.4225 11.4225 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 0.1127 0.1127 0.0000 0.0000 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 =-0.5000-0.8472 0.2973 ( 8234 PWs) bands (ev): -55.8490 -55.8490 -55.8285 -55.8285 -30.2555 -30.2555 -30.2271 -30.2271 -29.4840 -29.4840 -29.4577 -29.4577 -29.3773 -29.3773 -29.2442 -29.2442 -18.4218 -18.4218 -18.4187 -18.4187 -5.2963 -5.2963 -5.2436 -5.2436 -4.3378 -4.3378 -3.9521 -3.9521 -3.7656 -3.7656 -3.3757 -3.3757 -3.1335 -3.1335 -3.0757 -3.0757 -2.7883 -2.7883 -2.5784 -2.5784 -2.4942 -2.4942 -2.3423 -2.3423 4.0516 4.0516 4.4429 4.4429 4.8807 4.8807 4.8994 4.8994 5.0573 5.0573 5.1935 5.1935 5.2885 5.2885 5.4973 5.4973 5.5504 5.5504 6.0949 6.0949 6.1213 6.1213 6.2663 6.2663 6.8174 6.8174 6.8750 6.8750 7.1461 7.1461 7.2322 7.2322 7.6367 7.6367 8.0505 8.0505 9.1408 9.1408 9.3565 9.3565 9.6953 9.6953 9.7219 9.7219 9.9226 9.9226 10.4304 10.4304 10.5545 10.5545 11.3191 11.3191 11.4872 11.4872 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 0.6740 0.6740 0.0000 0.0000 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 =-0.5000-0.8472-0.5946 ( 8212 PWs) bands (ev): -55.8388 -55.8388 -55.8388 -55.8388 -30.2395 -30.2395 -30.2395 -30.2395 -29.4706 -29.4706 -29.4706 -29.4706 -29.3132 -29.3132 -29.3132 -29.3132 -18.4196 -18.4196 -18.4196 -18.4196 -5.2764 -5.2764 -5.2764 -5.2764 -4.0991 -4.0991 -4.0991 -4.0991 -3.6629 -3.6629 -3.6629 -3.6629 -3.1995 -3.1995 -3.1995 -3.1995 -2.6329 -2.6329 -2.6329 -2.6329 -2.3459 -2.3459 -2.3459 -2.3459 4.3286 4.3286 4.3286 4.3286 4.8729 4.8729 4.8729 4.8729 5.1818 5.1818 5.1818 5.1818 5.4958 5.4958 5.4958 5.4958 5.8812 5.8812 5.8812 5.8812 6.0410 6.0410 6.0410 6.0410 6.8138 6.8138 6.8138 6.8138 7.1075 7.1075 7.1075 7.1075 8.0922 8.0922 8.0922 8.0922 9.2697 9.2697 9.2697 9.2697 9.7395 9.7395 9.7395 9.7395 10.0742 10.0742 10.0742 10.0742 10.8424 10.8424 10.8424 10.8424 11.7170 11.7170 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 0.9992 0.9992 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 the Fermi energy is 9.3664 ev ! total energy = -543.27421914 Ry Harris-Foulkes estimate = -543.27421893 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.92991689 Ry hartree contribution = 151.40336382 Ry xc contribution = -112.05178914 Ry ewald contribution = -346.69530358 Ry smearing contrib. (-TS) = -0.00057335 Ry convergence has been achieved in 13 iterations Writing output data file BaVS3.save init_run : 15.25s CPU 22.70s WALL ( 1 calls) electrons : 479.77s CPU 488.89s WALL ( 1 calls) Called by init_run: wfcinit : 8.31s CPU 9.30s WALL ( 1 calls) potinit : 0.59s CPU 2.26s WALL ( 1 calls) Called by electrons: c_bands : 369.52s CPU 375.22s WALL ( 14 calls) sum_band : 79.34s CPU 80.57s WALL ( 14 calls) v_of_rho : 0.67s CPU 1.48s WALL ( 14 calls) v_h : 0.06s CPU 0.12s WALL ( 14 calls) v_xc : 0.59s CPU 1.04s WALL ( 14 calls) newd : 31.75s CPU 31.83s WALL ( 14 calls) mix_rho : 0.64s CPU 1.75s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.97s WALL ( 870 calls) cegterg : 350.93s CPU 356.44s WALL ( 420 calls) Called by sum_band: sum_band:bec : 8.11s CPU 8.24s WALL ( 420 calls) addusdens : 14.86s CPU 14.98s WALL ( 14 calls) Called by *egterg: h_psi : 174.83s CPU 177.57s WALL ( 1662 calls) s_psi : 34.70s CPU 34.78s WALL ( 1662 calls) g_psi : 0.30s CPU 0.30s WALL ( 1212 calls) cdiaghg : 88.88s CPU 88.78s WALL ( 1602 calls) cegterg:over : 25.48s CPU 25.33s WALL ( 1212 calls) cegterg:upda : 7.49s CPU 7.73s WALL ( 1212 calls) cegterg:last : 4.13s CPU 4.21s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 113.63s CPU 114.80s WALL ( 1662 calls) h_psi:vnl : 60.87s CPU 62.32s WALL ( 1662 calls) add_vuspsi : 26.42s CPU 27.36s WALL ( 1662 calls) General routines calbec : 48.13s CPU 48.61s WALL ( 2082 calls) fft : 1.72s CPU 2.94s WALL ( 428 calls) ffts : 0.07s CPU 0.16s WALL ( 112 calls) fftw : 117.27s CPU 119.69s WALL ( 489316 calls) interpolate : 0.45s CPU 0.54s WALL ( 112 calls) Parallel routines fft_scatter : 73.35s CPU 75.30s WALL ( 489856 calls) PWSCF : 8m36.94s CPU 9m25.85s WALL This run was terminated on: 0:50:25 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=