Program PWSCF v.5.1.1 starts on 29Nov2015 at 3: 9:13 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 215 Max 149 45 14 8472 1386 221 Sum 7109 2115 619 406549 65961 10467 bravais-lattice index = 14 lattice parameter (alat) = 12.5919 a.u. unit-cell volume = 1466.4467 (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)= 12.591934 celldm(2)= 1.000000 celldm(3)= 0.840326 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.485819 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.485819 0.874060 0.000000 ) a(3) = ( 0.000000 0.000000 0.840326 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.555819 -0.000000 ) b(2) = ( 0.000000 1.144087 -0.000000 ) b(3) = ( 0.000000 0.000000 1.190014 ) 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 ) ( 0.4201631 ) 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 0.2975035), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5950071), wk = 0.0156250 k( 4) = ( 0.0000000 0.2860217 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2860217 0.2975035), wk = 0.0625000 k( 6) = ( 0.0000000 0.2860217 -0.5950071), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5720433 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5720433 0.2975035), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5720433 -0.5950071), wk = 0.0156250 k( 10) = ( 0.2500000 0.1389547 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1389547 0.2975035), wk = 0.0625000 k( 12) = ( 0.2500000 0.1389547 -0.5950071), wk = 0.0312500 k( 13) = ( 0.2500000 0.4249763 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4249763 0.2975035), wk = 0.0625000 k( 15) = ( 0.2500000 0.4249763 -0.5950071), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330887 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330887 0.2975035), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330887 -0.5950071), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1470670 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1470670 0.2975035), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1470670 -0.5950071), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2779093 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2779093 0.2975035), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2779093 -0.5950071), wk = 0.0156250 k( 25) = ( -0.5000000 0.0081124 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0081124 0.2975035), wk = 0.0625000 k( 27) = ( -0.5000000 0.0081124 -0.5950071), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8499526 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8499526 0.2975035), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8499526 -0.5950071), 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: 406549 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 65961 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 ( 8470) G-vector shells 0.03 Mb ( 4276) 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 48.1 secs per-process dynamical memory: 94.9 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 = 9.34E-04, avg # of iterations = 1.8 total cpu time spent up to now is 118.1 secs total energy = -543.08108971 Ry Harris-Foulkes estimate = -543.40478758 Ry estimated scf accuracy < 0.77258509 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 158.1 secs total energy = -542.76339937 Ry Harris-Foulkes estimate = -543.47004123 Ry estimated scf accuracy < 5.27917482 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 3.3 total cpu time spent up to now is 192.7 secs total energy = -543.24726435 Ry Harris-Foulkes estimate = -543.28784701 Ry estimated scf accuracy < 0.31573195 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.7 total cpu time spent up to now is 222.1 secs total energy = -543.24253844 Ry Harris-Foulkes estimate = -543.26013278 Ry estimated scf accuracy < 0.07569880 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 3.1 total cpu time spent up to now is 258.0 secs total energy = -543.25496216 Ry Harris-Foulkes estimate = -543.26433517 Ry estimated scf accuracy < 0.07606373 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 285.8 secs total energy = -543.25874130 Ry Harris-Foulkes estimate = -543.25904783 Ry estimated scf accuracy < 0.00312622 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-06, avg # of iterations = 4.8 total cpu time spent up to now is 328.6 secs total energy = -543.25924654 Ry Harris-Foulkes estimate = -543.25926486 Ry estimated scf accuracy < 0.00011879 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 4.1 total cpu time spent up to now is 374.3 secs total energy = -543.25931586 Ry Harris-Foulkes estimate = -543.25931270 Ry estimated scf accuracy < 0.00014761 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 402.1 secs total energy = -543.25930257 Ry Harris-Foulkes estimate = -543.25931671 Ry estimated scf accuracy < 0.00013151 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 432.6 secs total energy = -543.25930655 Ry Harris-Foulkes estimate = -543.25930769 Ry estimated scf accuracy < 0.00001295 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.1 total cpu time spent up to now is 466.6 secs total energy = -543.25930862 Ry Harris-Foulkes estimate = -543.25930816 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 3.7 total cpu time spent up to now is 510.9 secs total energy = -543.25930899 Ry Harris-Foulkes estimate = -543.25930872 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.2 total cpu time spent up to now is 539.2 secs total energy = -543.25930911 Ry Harris-Foulkes estimate = -543.25930899 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 2.6 total cpu time spent up to now is 574.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8231 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4467 -18.4467 -18.4235 -18.4235 -5.1876 -5.1876 -5.0910 -5.0910 -4.6251 -4.6251 -3.5408 -3.5408 -3.4604 -3.4604 -3.3343 -3.3343 -3.2954 -3.2954 -3.2218 -3.2218 -2.8136 -2.8136 -2.7874 -2.7874 -2.6468 -2.6468 -2.6190 -2.6190 3.2605 3.2605 4.0848 4.0848 4.6048 4.6048 4.7557 4.7557 4.8328 4.8328 5.6082 5.6082 5.6978 5.6978 5.7183 5.7183 5.8090 5.8090 6.0980 6.0980 6.1219 6.1219 6.5752 6.5752 6.6431 6.6431 7.4520 7.4520 7.6666 7.6666 8.2508 8.2508 8.3695 8.3695 8.4294 8.4294 8.8229 8.8229 9.2402 9.2402 9.2691 9.2691 9.3647 9.3647 9.3723 9.3723 10.3098 10.3098 10.3323 10.3323 10.7438 10.7438 12.2831 12.2831 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 0.0714 0.0714 0.0091 0.0091 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 0.2975 ( 8231 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4427 -18.4427 -18.4262 -18.4262 -5.1980 -5.1976 -5.1609 -5.1605 -4.4637 -4.4636 -3.7696 -3.7690 -3.4193 -3.4072 -3.3566 -3.3533 -3.2150 -3.2056 -3.0048 -3.0006 -2.8581 -2.8480 -2.8108 -2.7994 -2.7700 -2.7676 -2.7160 -2.7151 3.5556 3.5556 4.0129 4.0129 4.7669 4.7697 4.8692 4.8746 5.0087 5.0089 5.2716 5.2803 5.3304 5.3383 5.5142 5.5198 5.6751 5.6787 6.1515 6.1530 6.3165 6.3181 6.8454 6.8482 7.2527 7.2643 7.3250 7.3337 7.5936 7.5954 8.3882 8.3891 8.4772 8.4878 8.4959 8.5050 8.5817 8.5820 9.2498 9.2533 9.3080 9.3111 9.3414 9.3535 9.3566 9.3701 10.2918 10.2921 10.8997 10.9030 10.9084 10.9119 12.1018 12.1042 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 0.0366 0.0284 0.0005 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 0.0000-0.5950 ( 8252 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4338 -18.4338 -18.4338 -18.4338 -5.2111 -5.2111 -5.2105 -5.2105 -4.1536 -4.1536 -4.1536 -4.1536 -3.1797 -3.1797 -3.1522 -3.1522 -3.1084 -3.1084 -3.0716 -3.0716 -2.9963 -2.9963 -2.9873 -2.9873 -2.7966 -2.7966 -2.7956 -2.7956 4.0510 4.0510 4.0510 4.0510 4.9073 4.9073 4.9117 4.9117 4.9944 4.9944 4.9966 4.9966 5.5832 5.5832 5.5851 5.5851 5.7851 5.7851 5.7853 5.7853 5.9579 5.9579 5.9584 5.9584 7.9605 7.9605 7.9658 7.9658 8.2482 8.2482 8.2826 8.2826 8.3301 8.3301 8.3598 8.3598 9.2575 9.2575 9.2637 9.2637 9.3214 9.3214 9.3235 9.3235 9.3370 9.3370 9.3404 9.3404 11.6467 11.6474 11.6515 11.6517 11.6692 11.6716 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 0.0211 0.0211 0.0135 0.0135 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860-0.0000 ( 8234 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4437 -18.4437 -18.4261 -18.4261 -5.2418 -5.2288 -5.2024 -5.1934 -4.5166 -4.5137 -3.7745 -3.7565 -3.5982 -3.5518 -3.3088 -3.2745 -3.1204 -3.0956 -3.0032 -2.9873 -2.9103 -2.9016 -2.8746 -2.8661 -2.5824 -2.5767 -2.4587 -2.4550 3.6318 3.6334 4.0012 4.0042 4.3722 4.3741 4.8636 4.8712 5.0088 5.0166 5.5398 5.5503 5.5824 5.5891 5.6431 5.6629 5.8400 5.8427 5.9211 5.9290 6.1365 6.1448 6.4700 6.4702 6.6133 6.6145 6.9307 6.9327 7.2432 7.2502 8.0838 8.1039 8.2060 8.2244 8.3549 8.3888 8.4354 8.4447 9.2276 9.2404 9.3181 9.3204 9.3771 9.3917 9.7454 9.7498 10.5057 10.5075 10.5677 10.5694 10.7424 10.7438 11.7850 11.7872 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 0.1627 0.0701 0.0002 0.0002 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 0.2860 0.2975 ( 8232 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4405 -18.4405 -18.4280 -18.4280 -5.2482 -5.2374 -5.2195 -5.2108 -4.4159 -4.4032 -3.8614 -3.8287 -3.6243 -3.6130 -3.3626 -3.3346 -3.1379 -3.1211 -2.9877 -2.9825 -2.9320 -2.9176 -2.7680 -2.7396 -2.5966 -2.5839 -2.5121 -2.5010 3.8518 3.8541 4.1308 4.1319 4.6516 4.6611 4.8786 4.8850 4.9851 4.9900 5.1040 5.1052 5.3637 5.3678 5.5526 5.5579 5.6575 5.6599 5.9501 5.9544 6.3013 6.3043 6.7959 6.7981 7.0034 7.0130 7.0940 7.1073 7.2362 7.2401 7.7300 7.7362 8.1238 8.1280 8.3679 8.3724 8.7919 8.7995 9.2348 9.2443 9.3451 9.3517 9.3890 9.4021 9.7143 9.7179 10.3312 10.3329 10.7355 10.7369 11.0327 11.0342 11.6889 11.6916 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 0.1022 0.0538 0.0000 0.0000 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 0.2860-0.5950 ( 8230 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4336 -18.4336 -18.4336 -18.4336 -5.2502 -5.2502 -5.2395 -5.2395 -4.1446 -4.1446 -4.1148 -4.1148 -3.4884 -3.4884 -3.4564 -3.4564 -3.1707 -3.1707 -3.1355 -3.1355 -2.7908 -2.7908 -2.7706 -2.7706 -2.5482 -2.5482 -2.5340 -2.5340 4.2820 4.2820 4.2863 4.2863 4.6787 4.6787 4.6851 4.6851 5.0122 5.0122 5.0209 5.0209 5.6093 5.6093 5.6136 5.6136 5.8013 5.8013 5.8077 5.8077 5.9347 5.9347 5.9386 5.9386 7.4304 7.4304 7.4369 7.4369 7.7223 7.7223 7.7304 7.7304 8.2422 8.2422 8.2472 8.2472 9.1955 9.1955 9.2010 9.2010 9.4898 9.4898 9.4991 9.4991 9.5467 9.5467 9.5577 9.5577 11.2556 11.2556 11.2612 11.2612 11.6262 11.6287 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 0.6715 0.6715 0.5776 0.5776 0.0000 0.0000 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 = 0.0000-0.5720 0.0000 ( 8248 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4393 -18.4393 -18.4300 -18.4300 -5.3280 -5.3280 -5.2260 -5.2260 -4.4233 -4.4233 -3.9264 -3.9264 -3.5861 -3.5861 -3.3236 -3.3236 -3.0616 -3.0616 -2.9892 -2.9892 -2.8410 -2.8410 -2.7067 -2.7067 -2.6064 -2.6064 -2.3438 -2.3438 3.8783 3.8783 3.9182 3.9182 4.6735 4.6735 5.0188 5.0188 5.0322 5.0322 5.1756 5.1756 5.5064 5.5064 5.6494 5.6494 5.8695 5.8695 5.9005 5.9005 6.1537 6.1537 6.2724 6.2724 6.3067 6.3067 6.5796 6.5796 6.9133 6.9133 8.0048 8.0048 8.0900 8.0900 8.1302 8.1302 8.3989 8.3989 9.2646 9.2646 9.3284 9.3284 9.3754 9.3754 9.9467 9.9467 10.6211 10.6211 10.8075 10.8075 10.9128 10.9128 11.3910 11.3910 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 0.0126 0.0126 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 = 0.0000-0.5720 0.2975 ( 8242 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4373 -18.4373 -18.4307 -18.4307 -5.3100 -5.3014 -5.2456 -5.2340 -4.3755 -4.3518 -3.9236 -3.8980 -3.7349 -3.7325 -3.3655 -3.3613 -3.1589 -3.1434 -3.0565 -3.0533 -2.8127 -2.7980 -2.5996 -2.5894 -2.5224 -2.5221 -2.3808 -2.3643 3.9681 3.9690 4.4057 4.4066 4.7476 4.7500 4.9003 4.9017 4.9786 4.9840 5.0667 5.0751 5.2825 5.2842 5.5063 5.5081 5.5283 5.5294 6.0001 6.0004 6.2011 6.2013 6.2418 6.2454 6.8703 6.8730 6.9168 6.9187 7.2177 7.2244 7.2502 7.2569 7.7756 7.7777 8.2850 8.2856 8.9533 8.9534 9.2526 9.2544 9.3843 9.3856 9.4347 9.4388 9.8749 9.8794 10.2980 10.2998 10.5699 10.5717 11.2217 11.2223 11.4615 11.4616 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 0.0298 0.0263 0.0000 0.0000 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 = 0.0000-0.5720-0.5950 ( 8256 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4333 -18.4333 -18.4333 -18.4333 -5.2827 -5.2827 -5.2696 -5.2696 -4.1174 -4.1174 -4.0900 -4.0900 -3.6509 -3.6509 -3.6329 -3.6329 -3.2017 -3.2017 -3.1761 -3.1761 -2.6566 -2.6566 -2.6531 -2.6531 -2.3690 -2.3690 -2.3640 -2.3640 4.2644 4.2644 4.2651 4.2651 4.8752 4.8752 4.8761 4.8761 5.0952 5.0952 5.0955 5.0955 5.4492 5.4492 5.4512 5.4512 5.8538 5.8538 5.8639 5.8639 5.9133 5.9133 5.9258 5.9258 7.0073 7.0073 7.0084 7.0084 7.1732 7.1732 7.1777 7.1777 8.1912 8.1912 8.1946 8.1946 9.1467 9.1467 9.1519 9.1519 9.5713 9.5713 9.5713 9.5713 9.8186 9.8186 9.8217 9.8217 10.8095 10.8095 10.8097 10.8097 11.5997 11.5998 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 0.9867 0.9867 0.9806 0.9806 0.0000 0.0000 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 0.1390-0.0000 ( 8234 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4437 -18.4437 -18.4261 -18.4261 -5.2418 -5.2288 -5.2024 -5.1934 -4.5166 -4.5137 -3.7745 -3.7565 -3.5982 -3.5518 -3.3088 -3.2745 -3.1204 -3.0956 -3.0032 -2.9873 -2.9103 -2.9016 -2.8746 -2.8661 -2.5824 -2.5767 -2.4587 -2.4550 3.6318 3.6334 4.0012 4.0042 4.3722 4.3741 4.8636 4.8712 5.0088 5.0166 5.5398 5.5503 5.5824 5.5891 5.6431 5.6629 5.8400 5.8427 5.9211 5.9290 6.1365 6.1448 6.4700 6.4702 6.6133 6.6145 6.9307 6.9327 7.2432 7.2502 8.0838 8.1039 8.2060 8.2244 8.3549 8.3888 8.4354 8.4447 9.2276 9.2404 9.3181 9.3204 9.3771 9.3917 9.7454 9.7498 10.5057 10.5075 10.5677 10.5694 10.7424 10.7438 11.7850 11.7872 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 0.1627 0.0701 0.0002 0.0002 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 0.1390 0.2975 ( 8232 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4405 -18.4405 -18.4280 -18.4280 -5.2482 -5.2374 -5.2195 -5.2108 -4.4159 -4.4032 -3.8614 -3.8287 -3.6243 -3.6130 -3.3626 -3.3346 -3.1379 -3.1211 -2.9877 -2.9825 -2.9320 -2.9176 -2.7680 -2.7396 -2.5966 -2.5839 -2.5121 -2.5010 3.8518 3.8541 4.1308 4.1319 4.6516 4.6611 4.8786 4.8850 4.9851 4.9900 5.1040 5.1052 5.3637 5.3678 5.5526 5.5579 5.6575 5.6599 5.9501 5.9544 6.3013 6.3043 6.7959 6.7981 7.0034 7.0130 7.0940 7.1073 7.2362 7.2401 7.7300 7.7362 8.1238 8.1280 8.3679 8.3724 8.7919 8.7995 9.2348 9.2443 9.3451 9.3517 9.3890 9.4021 9.7143 9.7179 10.3312 10.3329 10.7355 10.7369 11.0327 11.0342 11.6889 11.6916 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 0.1022 0.0538 0.0000 0.0000 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 0.1390-0.5950 ( 8230 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4336 -18.4336 -18.4336 -18.4336 -5.2502 -5.2502 -5.2395 -5.2395 -4.1446 -4.1446 -4.1148 -4.1148 -3.4884 -3.4884 -3.4564 -3.4564 -3.1707 -3.1707 -3.1355 -3.1355 -2.7908 -2.7908 -2.7706 -2.7706 -2.5482 -2.5482 -2.5340 -2.5340 4.2820 4.2820 4.2863 4.2863 4.6787 4.6787 4.6851 4.6851 5.0122 5.0122 5.0209 5.0209 5.6093 5.6093 5.6136 5.6136 5.8013 5.8013 5.8077 5.8077 5.9347 5.9347 5.9386 5.9386 7.4304 7.4304 7.4369 7.4369 7.7223 7.7223 7.7304 7.7304 8.2422 8.2422 8.2472 8.2472 9.1955 9.1955 9.2010 9.2010 9.4898 9.4898 9.4991 9.4991 9.5467 9.5467 9.5577 9.5577 11.2556 11.2556 11.2612 11.2612 11.6278 11.6288 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 0.6715 0.6715 0.5776 0.5776 0.0000 0.0000 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 0.4250-0.0000 ( 8270 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4394 -18.4394 -18.4300 -18.4300 -5.3409 -5.3176 -5.2198 -5.2180 -4.4483 -4.4205 -3.9529 -3.9460 -3.6308 -3.6023 -3.2247 -3.1708 -3.0931 -3.0735 -3.0153 -2.9814 -2.8514 -2.8199 -2.7274 -2.7189 -2.5620 -2.5611 -2.4213 -2.4192 3.9110 3.9126 4.1623 4.1637 4.3207 4.3209 4.7608 4.7687 5.1648 5.1704 5.3049 5.3176 5.5490 5.5601 5.5946 5.6170 5.8896 5.8902 5.9331 5.9457 6.0392 6.0397 6.2919 6.3042 6.5112 6.5125 6.7078 6.7088 6.9336 6.9420 7.5057 7.5065 8.0670 8.0675 8.2785 8.2808 8.3877 8.3974 9.2610 9.2641 9.2665 9.2716 9.5842 9.5850 9.7789 9.7800 10.5996 10.6009 10.7978 10.7986 10.8764 10.8768 11.7539 11.7560 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 0.0164 0.0130 0.0110 0.0076 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 0.4250 0.2975 ( 8231 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4373 -18.4373 -18.4307 -18.4307 -5.3092 -5.2868 -5.2437 -5.2385 -4.4124 -4.3591 -3.9646 -3.9052 -3.7344 -3.7025 -3.3931 -3.3207 -3.1336 -3.1105 -3.0026 -2.9786 -2.8029 -2.7815 -2.6300 -2.6084 -2.5813 -2.5694 -2.3935 -2.3862 4.2518 4.2550 4.3230 4.3273 4.5224 4.5242 4.7858 4.8001 4.9587 4.9643 5.0005 5.0087 5.4488 5.4591 5.4616 5.4735 5.6367 5.6431 5.8330 5.8419 6.3057 6.3143 6.4996 6.5090 6.6002 6.6082 6.9307 6.9381 7.2327 7.2373 7.5275 7.5408 7.7740 7.7810 7.8217 7.8337 9.0997 9.1045 9.2727 9.2790 9.3173 9.3282 9.5533 9.5575 9.7356 9.7393 10.3591 10.3655 10.7293 10.7360 10.8901 10.8927 11.7076 11.7094 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 0.9996 0.9994 0.0070 0.0044 0.0003 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 = 0.2500 0.4250-0.5950 ( 8234 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4333 -18.4333 -18.4333 -18.4333 -5.2816 -5.2816 -5.2629 -5.2629 -4.1809 -4.1809 -4.0702 -4.0702 -3.7475 -3.7475 -3.5406 -3.5406 -3.1022 -3.1022 -3.0789 -3.0789 -2.8392 -2.8392 -2.6107 -2.6107 -2.4417 -2.4417 -2.3145 -2.3145 4.4666 4.4666 4.4687 4.4687 4.6461 4.6461 4.6532 4.6532 5.0489 5.0489 5.0738 5.0738 5.3819 5.3819 5.3881 5.3881 5.8755 5.8755 5.8879 5.8879 6.0116 6.0116 6.0213 6.0213 6.9803 6.9803 6.9889 6.9889 7.4390 7.4390 7.4684 7.4684 7.8274 7.8274 7.8489 7.8489 9.2095 9.2095 9.2465 9.2465 9.5352 9.5352 9.5551 9.5551 9.7815 9.7815 9.7903 9.7903 11.0770 11.0770 11.0849 11.0849 11.3639 11.3647 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 0.4237 0.4237 0.0460 0.0460 0.0000 0.0000 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 ( 8246 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4383 -18.4383 -18.4310 -18.4310 -5.3428 -5.3222 -5.2291 -5.2223 -4.4446 -4.4117 -3.9772 -3.9682 -3.6262 -3.6077 -3.1876 -3.1555 -3.1081 -3.0690 -2.9921 -2.9825 -2.8226 -2.8061 -2.7581 -2.7183 -2.5686 -2.5664 -2.4204 -2.4091 3.9239 3.9256 4.1207 4.1239 4.3007 4.3011 4.9379 4.9412 5.1368 5.1425 5.2945 5.3106 5.5125 5.5233 5.5935 5.6094 5.8830 5.8857 5.9317 5.9440 5.9650 5.9726 6.2582 6.2656 6.6075 6.6098 6.7059 6.7077 6.8589 6.8633 7.5037 7.5096 8.0253 8.0267 8.2671 8.2757 8.4217 8.4269 9.2588 9.2696 9.2818 9.2861 9.5436 9.5500 9.8208 9.8215 10.6376 10.6392 10.7771 10.7783 10.8640 10.8658 11.6049 11.6069 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 0.0192 0.0087 0.0036 0.0026 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 0.2975 ( 8247 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4366 -18.4366 -18.4314 -18.4314 -5.3114 -5.2965 -5.2518 -5.2421 -4.4065 -4.3576 -3.9766 -3.9301 -3.7325 -3.7032 -3.3444 -3.2949 -3.1295 -3.1045 -3.0177 -2.9945 -2.7957 -2.7830 -2.6221 -2.6018 -2.5925 -2.5675 -2.3948 -2.3802 4.2308 4.2333 4.2989 4.3011 4.5194 4.5218 4.8953 4.9033 4.9551 4.9602 5.0468 5.0559 5.4242 5.4304 5.4730 5.4761 5.6439 5.6527 5.7704 5.7807 6.3616 6.3708 6.4859 6.4939 6.5452 6.5522 6.8808 6.8857 7.2979 7.3094 7.4655 7.4802 7.7122 7.7179 7.8348 7.8421 9.1233 9.1316 9.2526 9.2627 9.3383 9.3443 9.5192 9.5244 9.7726 9.7751 10.3790 10.3832 10.6434 10.6465 10.9432 10.9466 11.5978 11.5991 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 0.9976 0.9956 0.0299 0.0145 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 k = 0.2500-0.4331-0.5950 ( 8240 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4333 -18.4333 -18.4333 -18.4333 -5.2899 -5.2899 -5.2676 -5.2676 -4.1842 -4.1842 -4.0873 -4.0873 -3.7196 -3.7196 -3.5102 -3.5102 -3.1379 -3.1379 -3.0733 -3.0733 -2.8253 -2.8253 -2.6191 -2.6191 -2.4410 -2.4410 -2.3083 -2.3083 4.4490 4.4490 4.4531 4.4531 4.6423 4.6423 4.6490 4.6490 5.1141 5.1141 5.1358 5.1358 5.3890 5.3890 5.3948 5.3948 5.8717 5.8717 5.8784 5.8784 6.0079 6.0079 6.0159 6.0159 6.9676 6.9676 6.9725 6.9725 7.3614 7.3614 7.3830 7.3830 7.8463 7.8463 7.8617 7.8617 9.2128 9.2128 9.2498 9.2498 9.5317 9.5317 9.5499 9.5499 9.8040 9.8040 9.8110 9.8110 10.9837 10.9837 10.9917 10.9917 11.4222 11.4256 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 0.3654 0.3654 0.0364 0.0364 0.0000 0.0000 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 = 0.2500-0.1471 0.0000 ( 8238 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4432 -18.4432 -18.4265 -18.4265 -5.2406 -5.2392 -5.2051 -5.2009 -4.5159 -4.5096 -3.8100 -3.7876 -3.6256 -3.5687 -3.1985 -3.1962 -3.1332 -3.0880 -2.9808 -2.9775 -2.9407 -2.9218 -2.8775 -2.8742 -2.5665 -2.5610 -2.4796 -2.4766 3.6367 3.6373 4.0147 4.0164 4.3940 4.3941 4.8752 4.8838 5.0044 5.0058 5.4617 5.4774 5.6175 5.6183 5.6771 5.6840 5.8321 5.8401 5.8952 5.9123 6.0999 6.1251 6.5278 6.5281 6.5444 6.5485 6.9619 6.9675 7.2645 7.2695 8.0260 8.0419 8.1658 8.1798 8.3859 8.3862 8.4020 8.4207 9.2513 9.2615 9.3506 9.3522 9.3682 9.3690 9.7402 9.7419 10.5397 10.5423 10.5606 10.5635 10.7275 10.7289 11.7161 11.7169 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 0.0327 0.0158 0.0000 0.0000 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 = 0.2500-0.1471 0.2975 ( 8224 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4401 -18.4401 -18.4283 -18.4283 -5.2529 -5.2419 -5.2314 -5.2126 -4.4187 -4.3978 -3.8863 -3.8509 -3.6391 -3.6160 -3.3127 -3.2876 -3.0642 -3.0578 -3.0302 -3.0181 -2.9554 -2.9546 -2.7403 -2.7357 -2.6042 -2.5669 -2.5423 -2.5075 3.8593 3.8611 4.1413 4.1418 4.6621 4.6638 4.8943 4.9120 4.9790 4.9914 5.1264 5.1294 5.3047 5.3086 5.5193 5.5232 5.7138 5.7144 6.0517 6.0596 6.1728 6.1799 6.8315 6.8398 6.9365 6.9470 7.0648 7.0807 7.2961 7.3001 7.7787 7.7836 8.0795 8.0835 8.2032 8.2088 8.8275 8.8369 9.2773 9.2790 9.3449 9.3588 9.3850 9.4013 9.7095 9.7148 10.3483 10.3504 10.7216 10.7240 11.0324 11.0364 11.6197 11.6217 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 0.0050 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 = 0.2500-0.1471-0.5950 ( 8206 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4603 -30.4603 -30.4599 -30.4599 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4335 -18.4335 -18.4335 -18.4335 -5.2605 -5.2605 -5.2416 -5.2416 -4.1602 -4.1602 -4.1180 -4.1180 -3.4687 -3.4687 -3.4114 -3.4114 -3.1831 -3.1831 -3.1280 -3.1280 -2.8031 -2.8031 -2.7884 -2.7884 -2.5491 -2.5491 -2.5259 -2.5259 4.3028 4.3028 4.3061 4.3061 4.6633 4.6633 4.6667 4.6667 5.0262 5.0262 5.0340 5.0340 5.6831 5.6831 5.6896 5.6896 5.7316 5.7316 5.7405 5.7405 5.9282 5.9282 5.9336 5.9336 7.4175 7.4175 7.4246 7.4246 7.7547 7.7547 7.7614 7.7614 8.1396 8.1396 8.1468 8.1468 9.2191 9.2191 9.2297 9.2297 9.4748 9.4748 9.4844 9.4844 9.5538 9.5538 9.5668 9.5668 11.2213 11.2213 11.2289 11.2289 11.6460 11.6470 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 0.2659 0.2659 0.1428 0.1428 0.0000 0.0000 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 =-0.5000-0.2779 0.0000 ( 8248 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4393 -18.4393 -18.4300 -18.4300 -5.3280 -5.3280 -5.2260 -5.2260 -4.4233 -4.4233 -3.9264 -3.9264 -3.5861 -3.5861 -3.3236 -3.3236 -3.0616 -3.0616 -2.9892 -2.9892 -2.8410 -2.8410 -2.7067 -2.7067 -2.6064 -2.6064 -2.3438 -2.3438 3.8783 3.8783 3.9182 3.9182 4.6735 4.6735 5.0188 5.0188 5.0322 5.0322 5.1756 5.1756 5.5064 5.5064 5.6494 5.6494 5.8695 5.8695 5.9005 5.9005 6.1537 6.1537 6.2724 6.2724 6.3067 6.3067 6.5796 6.5796 6.9133 6.9133 8.0048 8.0048 8.0900 8.0900 8.1302 8.1302 8.3989 8.3989 9.2646 9.2646 9.3284 9.3284 9.3754 9.3754 9.9467 9.9467 10.6211 10.6211 10.8075 10.8075 10.9128 10.9128 11.3910 11.3910 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 0.0126 0.0126 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 =-0.5000-0.2779 0.2975 ( 8242 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4373 -18.4373 -18.4307 -18.4307 -5.3100 -5.3014 -5.2456 -5.2340 -4.3755 -4.3518 -3.9236 -3.8980 -3.7349 -3.7325 -3.3655 -3.3613 -3.1589 -3.1434 -3.0565 -3.0533 -2.8127 -2.7980 -2.5996 -2.5894 -2.5224 -2.5221 -2.3808 -2.3643 3.9681 3.9690 4.4057 4.4066 4.7476 4.7500 4.9003 4.9017 4.9786 4.9840 5.0667 5.0751 5.2825 5.2842 5.5063 5.5081 5.5283 5.5294 6.0001 6.0004 6.2011 6.2013 6.2418 6.2454 6.8703 6.8730 6.9168 6.9187 7.2177 7.2244 7.2502 7.2569 7.7756 7.7777 8.2850 8.2856 8.9533 8.9534 9.2526 9.2544 9.3843 9.3856 9.4347 9.4388 9.8749 9.8794 10.2980 10.2998 10.5699 10.5717 11.2217 11.2223 11.4615 11.4616 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 0.0298 0.0263 0.0000 0.0000 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 =-0.5000-0.2779-0.5950 ( 8256 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4333 -18.4333 -18.4333 -18.4333 -5.2827 -5.2827 -5.2696 -5.2696 -4.1174 -4.1174 -4.0900 -4.0900 -3.6509 -3.6509 -3.6329 -3.6329 -3.2017 -3.2017 -3.1761 -3.1761 -2.6566 -2.6566 -2.6531 -2.6531 -2.3690 -2.3690 -2.3640 -2.3640 4.2644 4.2644 4.2651 4.2651 4.8752 4.8752 4.8761 4.8761 5.0952 5.0952 5.0955 5.0955 5.4492 5.4492 5.4512 5.4512 5.8538 5.8538 5.8639 5.8639 5.9133 5.9133 5.9258 5.9258 7.0073 7.0073 7.0084 7.0084 7.1732 7.1732 7.1777 7.1777 8.1912 8.1912 8.1946 8.1946 9.1467 9.1467 9.1519 9.1519 9.5713 9.5713 9.5713 9.5713 9.8186 9.8186 9.8217 9.8217 10.8095 10.8095 10.8097 10.8097 11.5999 11.6000 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 0.9867 0.9867 0.9806 0.9806 0.0000 0.0000 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 0.0081 0.0000 ( 8246 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4383 -18.4383 -18.4310 -18.4310 -5.3428 -5.3222 -5.2291 -5.2223 -4.4446 -4.4117 -3.9772 -3.9682 -3.6262 -3.6077 -3.1876 -3.1555 -3.1081 -3.0690 -2.9921 -2.9825 -2.8226 -2.8061 -2.7581 -2.7183 -2.5686 -2.5664 -2.4204 -2.4091 3.9239 3.9256 4.1207 4.1239 4.3007 4.3011 4.9379 4.9412 5.1368 5.1425 5.2945 5.3106 5.5125 5.5233 5.5935 5.6094 5.8830 5.8857 5.9317 5.9440 5.9650 5.9726 6.2582 6.2656 6.6075 6.6098 6.7059 6.7077 6.8589 6.8633 7.5037 7.5096 8.0253 8.0267 8.2671 8.2757 8.4217 8.4269 9.2588 9.2696 9.2818 9.2861 9.5436 9.5500 9.8208 9.8215 10.6376 10.6392 10.7771 10.7783 10.8640 10.8658 11.6049 11.6069 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 0.0192 0.0087 0.0036 0.0026 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 0.0081 0.2975 ( 8247 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4366 -18.4366 -18.4314 -18.4314 -5.3114 -5.2965 -5.2518 -5.2421 -4.4065 -4.3576 -3.9766 -3.9301 -3.7325 -3.7032 -3.3444 -3.2949 -3.1295 -3.1045 -3.0177 -2.9945 -2.7957 -2.7830 -2.6221 -2.6018 -2.5925 -2.5675 -2.3948 -2.3802 4.2308 4.2333 4.2989 4.3011 4.5194 4.5218 4.8953 4.9033 4.9551 4.9602 5.0468 5.0559 5.4242 5.4304 5.4730 5.4761 5.6439 5.6527 5.7704 5.7807 6.3616 6.3708 6.4859 6.4939 6.5452 6.5522 6.8808 6.8857 7.2979 7.3094 7.4655 7.4802 7.7122 7.7179 7.8348 7.8421 9.1233 9.1316 9.2526 9.2627 9.3383 9.3443 9.5192 9.5244 9.7726 9.7751 10.3790 10.3832 10.6434 10.6465 10.9432 10.9466 11.5978 11.5991 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 0.9976 0.9956 0.0299 0.0145 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 k =-0.5000 0.0081-0.5950 ( 8240 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4602 -30.4602 -30.4598 -30.4598 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4333 -18.4333 -18.4333 -18.4333 -5.2899 -5.2899 -5.2676 -5.2676 -4.1842 -4.1842 -4.0873 -4.0873 -3.7196 -3.7196 -3.5102 -3.5102 -3.1379 -3.1379 -3.0733 -3.0733 -2.8253 -2.8253 -2.6191 -2.6191 -2.4410 -2.4410 -2.3083 -2.3083 4.4490 4.4490 4.4531 4.4531 4.6423 4.6423 4.6490 4.6490 5.1141 5.1141 5.1358 5.1358 5.3890 5.3890 5.3948 5.3948 5.8717 5.8717 5.8784 5.8784 6.0079 6.0079 6.0159 6.0159 6.9676 6.9676 6.9725 6.9725 7.3614 7.3614 7.3830 7.3830 7.8463 7.8463 7.8617 7.8617 9.2128 9.2128 9.2498 9.2498 9.5317 9.5317 9.5499 9.5499 9.8040 9.8040 9.8110 9.8110 10.9837 10.9837 10.9917 10.9917 11.4223 11.4253 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 0.3654 0.3654 0.0364 0.0364 0.0000 0.0000 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 =-0.5000-0.8500 0.0000 ( 8246 PWs) bands (ev): -56.0891 -56.0891 -56.0542 -56.0542 -30.4887 -30.4887 -30.4430 -30.4430 -29.7069 -29.7069 -29.6632 -29.6632 -29.6535 -29.6535 -29.4251 -29.4251 -18.4368 -18.4368 -18.4325 -18.4325 -5.3364 -5.3364 -5.2349 -5.2349 -4.4161 -4.4161 -3.9805 -3.9805 -3.6062 -3.6062 -3.2184 -3.2184 -3.0756 -3.0756 -2.9371 -2.9371 -2.8804 -2.8804 -2.6813 -2.6813 -2.6355 -2.6355 -2.3400 -2.3400 3.8405 3.8405 3.9424 3.9424 4.8301 4.8301 4.9929 4.9929 5.0561 5.0561 5.1527 5.1527 5.4818 5.4818 5.6120 5.6120 5.7882 5.7882 5.8729 5.8729 6.1585 6.1585 6.1888 6.1888 6.4138 6.4138 6.5372 6.5372 7.0526 7.0526 7.8950 7.8950 7.9129 7.9129 8.1225 8.1225 8.4622 8.4622 9.2714 9.2714 9.3413 9.3413 9.3741 9.3741 9.9584 9.9584 10.6721 10.6721 10.8052 10.8052 10.8593 10.8593 11.3001 11.3001 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 0.0077 0.0077 0.0000 0.0000 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 =-0.5000-0.8500 0.2975 ( 8226 PWs) bands (ev): -56.0840 -56.0840 -56.0594 -56.0594 -30.4791 -30.4787 -30.4471 -30.4469 -29.7014 -29.6984 -29.6697 -29.6685 -29.6261 -29.6234 -29.4628 -29.4619 -18.4355 -18.4355 -18.4324 -18.4324 -5.3239 -5.3080 -5.2623 -5.2382 -4.3871 -4.3389 -3.9847 -3.9223 -3.7421 -3.7179 -3.3107 -3.3044 -3.1062 -3.1040 -3.0603 -3.0268 -2.8375 -2.8272 -2.6226 -2.5969 -2.5187 -2.5143 -2.3955 -2.3527 3.9355 3.9375 4.4329 4.4340 4.8302 4.8378 4.8676 4.8716 5.0302 5.0329 5.1128 5.1221 5.3421 5.3463 5.4201 5.4257 5.5101 5.5138 5.9720 5.9764 6.1495 6.1559 6.2348 6.2356 6.8002 6.8004 6.9499 6.9538 7.2587 7.2681 7.3113 7.3183 7.6519 7.6539 8.0841 8.0861 9.0293 9.0310 9.2704 9.2707 9.3855 9.3891 9.4140 9.4237 9.8830 9.8920 10.3691 10.3720 10.4953 10.4984 11.2329 11.2340 11.3804 11.3805 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 0.0083 0.0081 0.0000 0.0000 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 =-0.5000-0.8500-0.5950 ( 8224 PWs) bands (ev): -56.0717 -56.0717 -56.0717 -56.0717 -30.4603 -30.4603 -30.4599 -30.4599 -29.6855 -29.6855 -29.6830 -29.6830 -29.5485 -29.5485 -29.5464 -29.5464 -18.4333 -18.4333 -18.4333 -18.4333 -5.3007 -5.3007 -5.2748 -5.2748 -4.1579 -4.1579 -4.1001 -4.1001 -3.6071 -3.6071 -3.5731 -3.5731 -3.2187 -3.2187 -3.1582 -3.1582 -2.6662 -2.6662 -2.6588 -2.6588 -2.3765 -2.3765 -2.3596 -2.3596 4.2603 4.2603 4.2612 4.2612 4.8958 4.8958 4.8971 4.8971 5.1288 5.1288 5.1321 5.1321 5.5437 5.5437 5.5450 5.5450 5.7337 5.7337 5.7354 5.7354 5.9428 5.9428 5.9492 5.9492 6.9466 6.9466 6.9493 6.9493 7.2023 7.2023 7.2084 7.2084 8.0663 8.0663 8.0700 8.0700 9.1570 9.1570 9.1672 9.1672 9.5616 9.5616 9.5639 9.5639 9.8577 9.8577 9.8626 9.8626 10.7553 10.7553 10.7563 10.7563 11.5986 11.5992 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 0.9720 0.9720 0.9425 0.9425 0.0000 0.0000 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 9.2053 ev ! total energy = -543.25930925 Ry Harris-Foulkes estimate = -543.25930911 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -239.72614359 Ry hartree contribution = 153.14660174 Ry xc contribution = -112.05482460 Ry ewald contribution = -344.62431121 Ry smearing contrib. (-TS) = -0.00063159 Ry convergence has been achieved in 14 iterations Writing output data file BaVS3.save init_run : 17.36s CPU 24.18s WALL ( 1 calls) electrons : 512.99s CPU 525.62s WALL ( 1 calls) Called by init_run: wfcinit : 9.32s CPU 9.97s WALL ( 1 calls) potinit : 1.16s CPU 2.32s WALL ( 1 calls) Called by electrons: c_bands : 390.27s CPU 398.89s WALL ( 15 calls) sum_band : 88.50s CPU 89.59s WALL ( 15 calls) v_of_rho : 1.00s CPU 1.55s WALL ( 15 calls) v_h : 0.05s CPU 0.05s WALL ( 15 calls) v_xc : 0.95s CPU 1.22s WALL ( 15 calls) newd : 34.66s CPU 35.11s WALL ( 15 calls) mix_rho : 0.63s CPU 1.85s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.93s CPU 1.10s WALL ( 930 calls) cegterg : 369.21s CPU 377.66s WALL ( 450 calls) Called by sum_band: sum_band:bec : 8.89s CPU 9.06s WALL ( 450 calls) addusdens : 16.24s CPU 16.38s WALL ( 15 calls) Called by *egterg: h_psi : 187.41s CPU 190.74s WALL ( 1629 calls) s_psi : 36.44s CPU 36.56s WALL ( 1629 calls) g_psi : 0.29s CPU 0.31s WALL ( 1149 calls) cdiaghg : 79.41s CPU 80.91s WALL ( 1569 calls) cegterg:over : 33.72s CPU 33.71s WALL ( 1149 calls) cegterg:upda : 7.27s CPU 7.47s WALL ( 1149 calls) cegterg:last : 4.42s CPU 4.48s WALL ( 450 calls) Called by h_psi: h_psi:vloc : 121.00s CPU 122.83s WALL ( 1629 calls) h_psi:vnl : 66.10s CPU 67.43s WALL ( 1629 calls) add_vuspsi : 28.16s CPU 29.21s WALL ( 1629 calls) General routines calbec : 53.65s CPU 53.84s WALL ( 2079 calls) fft : 2.49s CPU 3.41s WALL ( 459 calls) ffts : 0.11s CPU 0.11s WALL ( 120 calls) fftw : 138.26s CPU 130.17s WALL ( 509492 calls) interpolate : 0.53s CPU 0.53s WALL ( 120 calls) Parallel routines fft_scatter : 92.15s CPU 84.92s WALL ( 510071 calls) PWSCF : 9m 5.73s CPU 9m58.65s WALL This run was terminated on: 3:19:10 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=