Program PWSCF v.5.1.1 starts on 29Nov2015 at 3: 0:45 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 48.9 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 = 8.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 113.5 secs total energy = -543.12613427 Ry Harris-Foulkes estimate = -543.40315253 Ry estimated scf accuracy < 0.67074935 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 3.0 total cpu time spent up to now is 149.8 secs total energy = -542.99038296 Ry Harris-Foulkes estimate = -543.42261912 Ry estimated scf accuracy < 2.67794918 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 3.1 total cpu time spent up to now is 182.0 secs total energy = -543.25821631 Ry Harris-Foulkes estimate = -543.29098734 Ry estimated scf accuracy < 0.22464605 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.3 total cpu time spent up to now is 211.5 secs total energy = -543.26641448 Ry Harris-Foulkes estimate = -543.27122079 Ry estimated scf accuracy < 0.02568900 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 4.1 total cpu time spent up to now is 253.5 secs total energy = -543.27055355 Ry Harris-Foulkes estimate = -543.27705735 Ry estimated scf accuracy < 0.04169698 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 1.8 total cpu time spent up to now is 281.8 secs total energy = -543.27351932 Ry Harris-Foulkes estimate = -543.27342967 Ry estimated scf accuracy < 0.00059693 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 4.6 total cpu time spent up to now is 329.7 secs total energy = -543.27368935 Ry Harris-Foulkes estimate = -543.27378678 Ry estimated scf accuracy < 0.00055985 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-07, avg # of iterations = 1.9 total cpu time spent up to now is 359.6 secs total energy = -543.27374674 Ry Harris-Foulkes estimate = -543.27374607 Ry estimated scf accuracy < 0.00001714 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.0 total cpu time spent up to now is 400.0 secs total energy = -543.27375348 Ry Harris-Foulkes estimate = -543.27375284 Ry estimated scf accuracy < 0.00000339 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 428.9 secs total energy = -543.27375401 Ry Harris-Foulkes estimate = -543.27375377 Ry estimated scf accuracy < 0.00000117 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 463.4 secs total energy = -543.27375445 Ry Harris-Foulkes estimate = -543.27375420 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-11, avg # of iterations = 4.0 total cpu time spent up to now is 508.3 secs total energy = -543.27375460 Ry Harris-Foulkes estimate = -543.27375450 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-11, avg # of iterations = 3.0 total cpu time spent up to now is 540.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8231 PWs) bands (ev): -55.8923 -55.8923 -55.8622 -55.8622 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4382 -18.4382 -18.4149 -18.4149 -5.1826 -5.1826 -5.0858 -5.0858 -4.6251 -4.6251 -3.5377 -3.5377 -3.4558 -3.4558 -3.3519 -3.3519 -3.2956 -3.2956 -3.2370 -3.2370 -2.8245 -2.8245 -2.7607 -2.7607 -2.6572 -2.6572 -2.6303 -2.6303 3.2882 3.2882 4.1064 4.1064 4.6146 4.6146 4.7723 4.7723 4.9445 4.9445 5.6755 5.6755 5.6989 5.6989 5.7066 5.7066 5.7269 5.7269 6.1706 6.1706 6.2108 6.2108 6.7083 6.7083 6.7480 6.7480 7.3550 7.3550 7.9344 7.9344 7.9889 7.9889 8.1134 8.1134 8.3426 8.3426 8.7901 8.7901 9.2964 9.2964 9.4343 9.4343 9.5284 9.5284 9.6755 9.6755 10.2693 10.2693 10.5265 10.5265 10.9314 10.9314 12.2509 12.2511 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 0.9775 0.9775 0.0017 0.0017 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): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4341 -18.4341 -18.4176 -18.4176 -5.1937 -5.1937 -5.1567 -5.1567 -4.4639 -4.4639 -3.7749 -3.7749 -3.4134 -3.4134 -3.3517 -3.3517 -3.2253 -3.2253 -2.9926 -2.9926 -2.8544 -2.8544 -2.7856 -2.7856 -2.7817 -2.7817 -2.7445 -2.7445 3.5735 3.5735 4.0115 4.0115 4.7938 4.7938 4.9394 4.9394 4.9939 4.9939 5.2907 5.2907 5.3924 5.3924 5.6387 5.6387 5.6705 5.6705 6.2462 6.2462 6.2712 6.2712 6.9417 6.9417 7.2850 7.2850 7.3812 7.3812 7.5155 7.5155 8.1675 8.1675 8.2424 8.2424 8.4920 8.4920 8.7582 8.7582 9.4057 9.4057 9.4362 9.4362 9.5493 9.5493 9.6931 9.6931 10.5234 10.5234 10.8016 10.8016 11.0116 11.0116 11.9651 11.9651 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 0.0140 0.0140 0.0015 0.0015 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4252 -18.4252 -18.4252 -18.4252 -5.2076 -5.2076 -5.2076 -5.2076 -4.1568 -4.1568 -4.1568 -4.1568 -3.1598 -3.1598 -3.1598 -3.1598 -3.0580 -3.0580 -3.0580 -3.0580 -3.0383 -3.0383 -3.0383 -3.0383 -2.8002 -2.8002 -2.8002 -2.8002 4.0394 4.0394 4.0394 4.0394 4.9256 4.9256 4.9256 4.9256 5.0148 5.0148 5.0148 5.0148 5.6440 5.6440 5.6440 5.6440 5.9099 5.9099 5.9099 5.9099 5.9439 5.9439 5.9439 5.9439 7.9137 7.9137 7.9137 7.9137 8.1799 8.1799 8.1799 8.1799 8.2256 8.2256 8.2256 8.2256 9.3774 9.3774 9.3774 9.3774 9.5408 9.5408 9.5408 9.5408 9.7214 9.7214 9.7214 9.7214 11.4902 11.4902 11.4902 11.4902 11.6748 11.6748 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 0.1014 0.1014 0.1014 0.1014 0.0000 0.0000 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 0.2860-0.0000 ( 8234 PWs) bands (ev): -55.8922 -55.8922 -55.8622 -55.8622 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4352 -18.4352 -18.4174 -18.4174 -5.2359 -5.2314 -5.1967 -5.1912 -4.5152 -4.5105 -3.7818 -3.7655 -3.6110 -3.5668 -3.2720 -3.2537 -3.1252 -3.0825 -2.9828 -2.9798 -2.9287 -2.9197 -2.8874 -2.8853 -2.5798 -2.5760 -2.4821 -2.4734 3.6535 3.6557 4.0215 4.0277 4.4272 4.4294 4.9337 4.9552 5.0298 5.0393 5.5168 5.5343 5.6155 5.6318 5.6394 5.6677 5.8237 5.8402 5.9867 5.9936 6.2071 6.2168 6.5676 6.5712 6.6294 6.6309 6.9541 6.9706 7.2001 7.2131 7.8823 7.8867 8.2249 8.2475 8.3270 8.3445 8.4181 8.4310 9.3492 9.3580 9.4979 9.5024 9.6213 9.6351 9.8378 9.8430 10.4708 10.4722 10.7158 10.7173 10.8813 10.8856 11.8042 11.8067 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 0.4738 0.3199 0.0000 0.0000 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): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4319 -18.4319 -18.4194 -18.4194 -5.2449 -5.2384 -5.2184 -5.2043 -4.4169 -4.4033 -3.8683 -3.8390 -3.6262 -3.6144 -3.3531 -3.3238 -3.1187 -3.0969 -2.9937 -2.9839 -2.9553 -2.9391 -2.7589 -2.7429 -2.6136 -2.5922 -2.5310 -2.5078 3.8615 3.8632 4.1397 4.1409 4.6775 4.6807 4.9327 4.9501 4.9868 5.0033 5.1313 5.1371 5.3881 5.3970 5.6204 5.6236 5.7015 5.7025 6.0534 6.0562 6.2613 6.2653 6.8487 6.8670 7.0282 7.0370 7.0691 7.0852 7.2781 7.2842 7.6323 7.6391 8.0388 8.0515 8.1026 8.1155 9.0371 9.0489 9.4085 9.4139 9.5260 9.5302 9.6442 9.6563 9.7991 9.8100 10.5392 10.5428 10.7662 10.7721 11.0149 11.0164 11.7021 11.7085 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 0.0114 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 = 0.0000 0.2860-0.5950 ( 8230 PWs) bands (ev): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4250 -18.4250 -18.4250 -18.4250 -5.2492 -5.2492 -5.2365 -5.2365 -4.1495 -4.1495 -4.1221 -4.1221 -3.4798 -3.4798 -3.4323 -3.4323 -3.1870 -3.1870 -3.1343 -3.1343 -2.8062 -2.8062 -2.7820 -2.7820 -2.5568 -2.5568 -2.5326 -2.5326 4.2659 4.2659 4.2699 4.2699 4.6975 4.6975 4.7052 4.7052 5.0355 5.0355 5.0572 5.0572 5.6478 5.6478 5.6561 5.6561 5.8779 5.8779 5.8898 5.8898 5.9755 5.9755 5.9843 5.9843 7.3754 7.3754 7.3951 7.3951 7.6803 7.6803 7.6983 7.6983 8.1224 8.1224 8.1370 8.1370 9.4381 9.4381 9.4616 9.4616 9.5784 9.5784 9.6016 9.6016 9.8351 9.8351 9.8463 9.8463 11.2395 11.2395 11.2497 11.2497 11.6066 11.6115 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 0.0013 0.0013 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 0.0000 0.0000 k = 0.0000-0.5720 0.0000 ( 8248 PWs) bands (ev): -55.8923 -55.8923 -55.8623 -55.8623 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4307 -18.4307 -18.4214 -18.4214 -5.3278 -5.3278 -5.2236 -5.2236 -4.4200 -4.4200 -3.9405 -3.9405 -3.5991 -3.5991 -3.2802 -3.2802 -3.0516 -3.0516 -2.9737 -2.9737 -2.8659 -2.8659 -2.7275 -2.7275 -2.6054 -2.6054 -2.3674 -2.3674 3.8973 3.8973 3.9363 3.9363 4.8122 4.8122 4.9995 4.9995 5.0662 5.0662 5.2781 5.2781 5.5119 5.5119 5.6806 5.6806 5.8441 5.8441 5.9199 5.9199 6.0724 6.0724 6.3142 6.3142 6.3697 6.3697 6.5822 6.5822 6.9724 6.9724 7.7857 7.7857 7.9741 7.9741 8.3091 8.3091 8.3959 8.3959 9.4182 9.4182 9.4829 9.4829 9.6080 9.6080 10.0616 10.0616 10.6781 10.6781 10.8781 10.8781 10.9472 10.9472 11.4361 11.4361 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 0.0056 0.0056 0.0000 0.0000 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): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4287 -18.4287 -18.4221 -18.4221 -5.3107 -5.3013 -5.2460 -5.2284 -4.3813 -4.3498 -3.9440 -3.8981 -3.7389 -3.7242 -3.3481 -3.3416 -3.1535 -3.1127 -3.0646 -3.0527 -2.8293 -2.8156 -2.6199 -2.5968 -2.5236 -2.5210 -2.4004 -2.3772 3.9673 3.9688 4.3911 4.3932 4.8272 4.8348 4.8767 4.8836 5.0390 5.0430 5.1521 5.1565 5.3292 5.3321 5.5352 5.5365 5.5724 5.5763 6.0225 6.0238 6.1651 6.1713 6.2868 6.2875 6.8862 6.8895 6.9530 6.9568 7.1897 7.2011 7.2298 7.2456 7.7331 7.7335 8.0023 8.0033 9.1979 9.1996 9.4839 9.4927 9.5281 9.5429 9.5982 9.6077 9.9733 9.9859 10.4816 10.4828 10.6597 10.6661 11.1741 11.1753 11.5311 11.5322 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 0.0000 0.0000 0.0000 0.0000 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4247 -18.4247 -18.4247 -18.4247 -5.2842 -5.2842 -5.2666 -5.2666 -4.1347 -4.1347 -4.0947 -4.0947 -3.6313 -3.6313 -3.6082 -3.6082 -3.2195 -3.2195 -3.1721 -3.1721 -2.6744 -2.6744 -2.6628 -2.6628 -2.3759 -2.3759 -2.3639 -2.3639 4.2543 4.2543 4.2572 4.2572 4.8977 4.8977 4.8989 4.8989 5.1237 5.1237 5.1309 5.1309 5.4851 5.4851 5.4889 5.4889 5.8874 5.8874 5.8906 5.8906 5.9809 5.9809 5.9906 5.9906 6.9823 6.9823 6.9839 6.9839 7.1695 7.1695 7.1707 7.1707 8.0522 8.0522 8.0602 8.0602 9.4109 9.4109 9.4364 9.4364 9.6406 9.6406 9.6602 9.6602 10.0462 10.0462 10.0486 10.0486 10.8869 10.8869 10.8876 10.8876 11.5646 11.5647 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 0.0096 0.0096 0.0015 0.0015 0.0000 0.0000 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): -55.8922 -55.8922 -55.8622 -55.8622 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4352 -18.4352 -18.4174 -18.4174 -5.2359 -5.2314 -5.1967 -5.1912 -4.5152 -4.5105 -3.7818 -3.7655 -3.6110 -3.5668 -3.2720 -3.2537 -3.1252 -3.0825 -2.9828 -2.9798 -2.9287 -2.9197 -2.8874 -2.8853 -2.5798 -2.5760 -2.4821 -2.4734 3.6535 3.6557 4.0215 4.0277 4.4272 4.4294 4.9337 4.9552 5.0298 5.0393 5.5168 5.5343 5.6155 5.6318 5.6394 5.6677 5.8237 5.8402 5.9867 5.9936 6.2071 6.2168 6.5676 6.5712 6.6294 6.6309 6.9541 6.9706 7.2001 7.2131 7.8823 7.8867 8.2249 8.2475 8.3270 8.3445 8.4181 8.4310 9.3492 9.3580 9.4979 9.5024 9.6213 9.6351 9.8378 9.8430 10.4708 10.4722 10.7158 10.7173 10.8813 10.8856 11.8042 11.8067 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 0.4738 0.3199 0.0000 0.0000 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): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4319 -18.4319 -18.4194 -18.4194 -5.2449 -5.2384 -5.2184 -5.2043 -4.4169 -4.4033 -3.8683 -3.8390 -3.6262 -3.6144 -3.3531 -3.3238 -3.1187 -3.0969 -2.9937 -2.9839 -2.9553 -2.9391 -2.7589 -2.7429 -2.6136 -2.5922 -2.5310 -2.5078 3.8615 3.8632 4.1397 4.1409 4.6775 4.6807 4.9327 4.9501 4.9868 5.0033 5.1313 5.1371 5.3881 5.3970 5.6204 5.6236 5.7015 5.7025 6.0534 6.0562 6.2613 6.2653 6.8487 6.8670 7.0282 7.0370 7.0691 7.0852 7.2781 7.2842 7.6323 7.6391 8.0388 8.0515 8.1026 8.1155 9.0371 9.0489 9.4085 9.4139 9.5260 9.5302 9.6442 9.6563 9.7991 9.8100 10.5392 10.5428 10.7662 10.7721 11.0149 11.0164 11.7021 11.7085 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 0.0114 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 = 0.2500 0.1390-0.5950 ( 8230 PWs) bands (ev): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4250 -18.4250 -18.4250 -18.4250 -5.2492 -5.2492 -5.2365 -5.2365 -4.1495 -4.1495 -4.1221 -4.1221 -3.4798 -3.4798 -3.4323 -3.4323 -3.1870 -3.1870 -3.1343 -3.1343 -2.8062 -2.8062 -2.7820 -2.7820 -2.5568 -2.5568 -2.5326 -2.5326 4.2659 4.2659 4.2699 4.2699 4.6975 4.6975 4.7052 4.7052 5.0355 5.0355 5.0572 5.0572 5.6478 5.6478 5.6561 5.6561 5.8779 5.8779 5.8898 5.8898 5.9755 5.9755 5.9843 5.9843 7.3754 7.3754 7.3951 7.3951 7.6803 7.6803 7.6983 7.6983 8.1224 8.1224 8.1370 8.1370 9.4381 9.4381 9.4616 9.4616 9.5784 9.5784 9.6016 9.6016 9.8351 9.8351 9.8463 9.8463 11.2395 11.2395 11.2497 11.2497 11.6058 11.6071 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 0.0013 0.0013 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 0.0000 0.0000 k = 0.2500 0.4250-0.0000 ( 8270 PWs) bands (ev): -55.8923 -55.8923 -55.8623 -55.8623 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4308 -18.4308 -18.4214 -18.4214 -5.3361 -5.3208 -5.2193 -5.2152 -4.4436 -4.4190 -3.9674 -3.9574 -3.6211 -3.6178 -3.1853 -3.1748 -3.0669 -3.0247 -3.0102 -3.0095 -2.8307 -2.8247 -2.7715 -2.7215 -2.5686 -2.5664 -2.4585 -2.4473 3.9258 3.9288 4.1754 4.1772 4.3556 4.3574 4.9202 4.9282 5.1907 5.1971 5.3486 5.3571 5.5420 5.5543 5.5969 5.6115 5.9072 5.9092 5.9137 5.9221 6.0668 6.0704 6.3595 6.3641 6.5646 6.5658 6.7476 6.7481 6.8522 6.8625 7.3296 7.3367 8.0472 8.0517 8.3050 8.3092 8.4825 8.4873 9.3611 9.3733 9.5210 9.5303 9.6335 9.6422 9.9749 9.9762 10.6041 10.6061 10.8676 10.8712 10.9357 10.9388 11.7724 11.7810 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 0.2718 0.1323 0.0000 0.0000 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): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4287 -18.4287 -18.4221 -18.4221 -5.3023 -5.2942 -5.2428 -5.2347 -4.4070 -4.3694 -3.9604 -3.9276 -3.7250 -3.7086 -3.3527 -3.3207 -3.1285 -3.1005 -2.9978 -2.9976 -2.7939 -2.7880 -2.6243 -2.6235 -2.5853 -2.5827 -2.4207 -2.4052 4.2737 4.2768 4.2896 4.2904 4.5267 4.5293 4.8797 4.8879 5.0174 5.0177 5.0313 5.0374 5.4751 5.4784 5.5814 5.5826 5.6547 5.6556 5.8509 5.8535 6.3015 6.3099 6.5682 6.5684 6.5797 6.5839 6.9563 6.9622 7.2339 7.2622 7.4366 7.4566 7.6857 7.6950 7.7175 7.7190 9.2939 9.3026 9.4181 9.4264 9.5240 9.5357 9.6615 9.6669 9.9050 9.9064 10.5268 10.5332 10.7793 10.7807 10.8808 10.8874 11.7213 11.7224 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 0.9812 0.9651 0.0057 0.0031 0.0000 0.0000 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4247 -18.4247 -18.4247 -18.4247 -5.2808 -5.2808 -5.2622 -5.2622 -4.1833 -4.1833 -4.0905 -4.0905 -3.7257 -3.7257 -3.5208 -3.5208 -3.1081 -3.1081 -3.0832 -3.0832 -2.8541 -2.8541 -2.6109 -2.6109 -2.4542 -2.4542 -2.3212 -2.3212 4.4876 4.4876 4.4907 4.4907 4.6061 4.6061 4.6129 4.6129 5.0933 5.0933 5.1147 5.1147 5.4574 5.4574 5.4619 5.4619 5.9525 5.9525 5.9639 5.9639 6.0084 6.0084 6.0236 6.0236 7.0254 7.0254 7.0348 7.0348 7.3151 7.3151 7.3404 7.3404 7.7898 7.7898 7.8066 7.8066 9.3893 9.3893 9.4292 9.4292 9.6612 9.6612 9.6868 9.6868 10.0213 10.0213 10.0268 10.0268 11.1023 11.1023 11.1132 11.1132 11.3819 11.3839 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 0.0450 0.0450 0.0025 0.0025 0.0000 0.0000 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): -55.8923 -55.8923 -55.8622 -55.8622 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4297 -18.4297 -18.4224 -18.4224 -5.3349 -5.3177 -5.2239 -5.2188 -4.4326 -4.4107 -3.9833 -3.9811 -3.6402 -3.6170 -3.2072 -3.1650 -3.0995 -3.0750 -3.0014 -2.9787 -2.8333 -2.8129 -2.7461 -2.7247 -2.5681 -2.5653 -2.4124 -2.4047 3.9235 3.9276 4.2110 4.2164 4.3839 4.3863 4.9630 4.9723 5.2238 5.2277 5.2796 5.2895 5.5243 5.5263 5.6020 5.6249 5.8577 5.8677 5.9658 5.9736 6.0024 6.0075 6.2185 6.2296 6.6612 6.6681 6.7159 6.7261 6.8441 6.8560 7.4069 7.4126 7.9711 7.9767 8.2985 8.3032 8.4868 8.4944 9.3788 9.3867 9.4649 9.4720 9.7441 9.7562 9.8954 9.9023 10.6756 10.6819 10.7740 10.7771 10.9163 10.9185 11.6801 11.6840 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 0.0925 0.0541 0.0002 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 = 0.2500-0.4331 0.2975 ( 8247 PWs) bands (ev): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4280 -18.4280 -18.4228 -18.4228 -5.3041 -5.2902 -5.2473 -5.2404 -4.3984 -4.3574 -3.9797 -3.9324 -3.7458 -3.7150 -3.3582 -3.3049 -3.1333 -3.1167 -3.0260 -3.0040 -2.8044 -2.7847 -2.6250 -2.6026 -2.5801 -2.5627 -2.3847 -2.3745 4.2309 4.2351 4.3742 4.3783 4.5280 4.5315 4.9279 4.9342 4.9760 4.9922 5.1050 5.1193 5.4171 5.4278 5.5436 5.5508 5.6370 5.6462 5.8392 5.8524 6.3479 6.3637 6.4647 6.4769 6.5558 6.5671 6.9771 6.9904 7.2314 7.2461 7.3988 7.4144 7.6604 7.6755 7.7348 7.7529 9.2610 9.2755 9.3849 9.3960 9.5042 9.5140 9.7399 9.7468 9.8424 9.8514 10.5185 10.5255 10.6695 10.6746 11.0083 11.0115 11.6569 11.6575 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 0.9983 0.9951 0.0610 0.0279 0.0000 0.0000 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4247 -18.4247 -18.4247 -18.4247 -5.2816 -5.2816 -5.2671 -5.2671 -4.1828 -4.1828 -4.0793 -4.0793 -3.7406 -3.7406 -3.5160 -3.5160 -3.1534 -3.1534 -3.0881 -3.0881 -2.8223 -2.8223 -2.6160 -2.6160 -2.4354 -2.4354 -2.3034 -2.3034 4.4827 4.4827 4.4867 4.4867 4.6436 4.6436 4.6518 4.6518 5.1026 5.1026 5.1251 5.1251 5.4564 5.4564 5.4722 5.4722 5.9235 5.9235 5.9349 5.9349 6.0515 6.0515 6.0596 6.0596 6.8735 6.8735 6.8834 6.8834 7.3839 7.3839 7.4102 7.4102 7.7843 7.7843 7.7980 7.7980 9.3451 9.3451 9.3811 9.3811 9.6661 9.6661 9.6895 9.6895 10.0172 10.0172 10.0236 10.0236 11.0388 11.0388 11.0469 11.0469 11.4831 11.4857 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 0.5487 0.5487 0.0792 0.0792 0.0000 0.0000 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): -55.8923 -55.8923 -55.8622 -55.8622 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4347 -18.4347 -18.4179 -18.4179 -5.2351 -5.2243 -5.2023 -5.1947 -4.5101 -4.5090 -3.7998 -3.7975 -3.6157 -3.5761 -3.3062 -3.2758 -3.1073 -3.1028 -2.9730 -2.9618 -2.9170 -2.9127 -2.8693 -2.8597 -2.5729 -2.5728 -2.4602 -2.4585 3.6805 3.6846 4.0381 4.0494 4.4661 4.4679 4.8686 4.8729 5.0703 5.0868 5.5543 5.5589 5.5694 5.5830 5.6180 5.6579 5.7653 5.7789 6.0156 6.0230 6.2203 6.2309 6.5763 6.5819 6.6305 6.6356 6.8730 6.8743 7.1975 7.2124 7.9511 7.9532 8.2703 8.2796 8.2961 8.3039 8.3509 8.3517 9.3481 9.3558 9.5602 9.5686 9.6058 9.6143 9.7609 9.7762 10.5281 10.5327 10.7022 10.7028 10.7755 10.7782 11.7503 11.7521 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 0.4929 0.3559 0.0000 0.0000 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): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4315 -18.4315 -18.4197 -18.4197 -5.2415 -5.2352 -5.2187 -5.2177 -4.4058 -4.4010 -3.8785 -3.8504 -3.6469 -3.6372 -3.3628 -3.3284 -3.1113 -3.0887 -3.0077 -2.9993 -2.9427 -2.9349 -2.7543 -2.7199 -2.5843 -2.5813 -2.5112 -2.5074 3.8867 3.8886 4.1656 4.1662 4.7142 4.7159 4.9038 4.9042 4.9704 4.9712 5.1943 5.2049 5.3601 5.3607 5.6016 5.6083 5.7067 5.7076 6.0037 6.0092 6.3035 6.3096 6.8824 6.8846 6.9045 6.9115 7.1461 7.1466 7.2207 7.2252 7.6247 7.6387 7.9759 7.9853 8.1877 8.1977 8.9980 9.0086 9.3456 9.3531 9.5636 9.5683 9.5775 9.5845 9.8174 9.8266 10.5241 10.5260 10.6676 10.6707 11.1396 11.1407 11.6427 11.6466 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 0.5394 0.4032 0.0000 0.0000 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4249 -18.4249 -18.4249 -18.4249 -5.2471 -5.2471 -5.2438 -5.2438 -4.1428 -4.1428 -4.1240 -4.1240 -3.4715 -3.4715 -3.4669 -3.4669 -3.1853 -3.1853 -3.1531 -3.1531 -2.7821 -2.7821 -2.7748 -2.7748 -2.5419 -2.5419 -2.5274 -2.5274 4.3054 4.3054 4.3120 4.3120 4.6897 4.6897 4.6909 4.6909 5.0448 5.0448 5.0452 5.0452 5.6551 5.6551 5.6629 5.6629 5.8898 5.8898 5.8909 5.8909 5.9676 5.9676 5.9683 5.9683 7.3246 7.3246 7.3280 7.3280 7.6691 7.6691 7.6700 7.6700 8.1606 8.1606 8.1649 8.1649 9.3105 9.3105 9.3142 9.3142 9.6518 9.6518 9.6552 9.6552 9.8337 9.8337 9.8381 9.8381 11.2140 11.2140 11.2157 11.2157 11.6940 11.6957 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 0.9391 0.9391 0.9214 0.9214 0.0000 0.0000 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): -55.8923 -55.8923 -55.8623 -55.8623 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4307 -18.4307 -18.4214 -18.4214 -5.3278 -5.3278 -5.2236 -5.2236 -4.4200 -4.4200 -3.9405 -3.9405 -3.5991 -3.5991 -3.2803 -3.2803 -3.0516 -3.0516 -2.9737 -2.9737 -2.8659 -2.8659 -2.7275 -2.7275 -2.6054 -2.6054 -2.3674 -2.3674 3.8973 3.8973 3.9363 3.9363 4.8122 4.8122 4.9995 4.9995 5.0662 5.0662 5.2781 5.2781 5.5119 5.5119 5.6806 5.6806 5.8441 5.8441 5.9199 5.9199 6.0724 6.0724 6.3142 6.3142 6.3697 6.3697 6.5822 6.5822 6.9724 6.9724 7.7857 7.7857 7.9741 7.9741 8.3091 8.3091 8.3959 8.3959 9.4182 9.4182 9.4829 9.4829 9.6080 9.6080 10.0616 10.0616 10.6781 10.6781 10.8781 10.8781 10.9472 10.9472 11.4361 11.4361 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 0.0056 0.0056 0.0000 0.0000 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): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4287 -18.4287 -18.4221 -18.4221 -5.3107 -5.3013 -5.2460 -5.2284 -4.3813 -4.3498 -3.9440 -3.8981 -3.7389 -3.7242 -3.3481 -3.3416 -3.1535 -3.1127 -3.0646 -3.0527 -2.8293 -2.8156 -2.6199 -2.5968 -2.5236 -2.5210 -2.4004 -2.3772 3.9673 3.9688 4.3911 4.3932 4.8272 4.8348 4.8767 4.8836 5.0390 5.0430 5.1521 5.1565 5.3292 5.3321 5.5352 5.5365 5.5724 5.5763 6.0225 6.0238 6.1651 6.1713 6.2868 6.2875 6.8862 6.8895 6.9530 6.9568 7.1897 7.2011 7.2298 7.2456 7.7331 7.7335 8.0023 8.0033 9.1979 9.1996 9.4839 9.4927 9.5281 9.5429 9.5982 9.6077 9.9733 9.9859 10.4816 10.4828 10.6597 10.6661 11.1741 11.1753 11.5311 11.5322 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 0.0000 0.0000 0.0000 0.0000 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4247 -18.4247 -18.4247 -18.4247 -5.2842 -5.2842 -5.2666 -5.2666 -4.1347 -4.1347 -4.0947 -4.0947 -3.6313 -3.6313 -3.6082 -3.6082 -3.2195 -3.2195 -3.1721 -3.1721 -2.6744 -2.6744 -2.6628 -2.6628 -2.3759 -2.3759 -2.3639 -2.3639 4.2543 4.2543 4.2572 4.2572 4.8977 4.8977 4.8989 4.8989 5.1237 5.1237 5.1309 5.1309 5.4851 5.4851 5.4889 5.4889 5.8874 5.8874 5.8906 5.8906 5.9809 5.9809 5.9906 5.9906 6.9823 6.9823 6.9839 6.9839 7.1695 7.1695 7.1707 7.1707 8.0522 8.0522 8.0602 8.0602 9.4109 9.4109 9.4364 9.4364 9.6406 9.6406 9.6602 9.6602 10.0462 10.0462 10.0486 10.0486 10.8869 10.8869 10.8876 10.8876 11.5645 11.5646 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 0.0096 0.0096 0.0015 0.0015 0.0000 0.0000 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): -55.8923 -55.8923 -55.8622 -55.8622 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4297 -18.4297 -18.4224 -18.4224 -5.3349 -5.3177 -5.2239 -5.2188 -4.4326 -4.4107 -3.9833 -3.9811 -3.6402 -3.6170 -3.2072 -3.1650 -3.0995 -3.0750 -3.0014 -2.9787 -2.8333 -2.8129 -2.7461 -2.7247 -2.5681 -2.5653 -2.4124 -2.4047 3.9235 3.9276 4.2110 4.2164 4.3839 4.3863 4.9630 4.9723 5.2238 5.2277 5.2796 5.2895 5.5243 5.5263 5.6020 5.6249 5.8577 5.8677 5.9658 5.9736 6.0024 6.0075 6.2185 6.2296 6.6612 6.6681 6.7159 6.7261 6.8441 6.8560 7.4069 7.4126 7.9711 7.9767 8.2985 8.3032 8.4868 8.4944 9.3788 9.3867 9.4649 9.4720 9.7441 9.7562 9.8954 9.9023 10.6756 10.6819 10.7740 10.7771 10.9163 10.9185 11.6801 11.6840 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 0.0925 0.0541 0.0002 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 0.0081 0.2975 ( 8247 PWs) bands (ev): -55.8879 -55.8879 -55.8667 -55.8667 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4280 -18.4280 -18.4228 -18.4228 -5.3041 -5.2902 -5.2473 -5.2404 -4.3984 -4.3574 -3.9797 -3.9324 -3.7458 -3.7150 -3.3582 -3.3049 -3.1333 -3.1167 -3.0260 -3.0040 -2.8044 -2.7847 -2.6250 -2.6026 -2.5801 -2.5627 -2.3847 -2.3745 4.2309 4.2351 4.3742 4.3783 4.5280 4.5315 4.9279 4.9342 4.9760 4.9922 5.1050 5.1193 5.4171 5.4278 5.5436 5.5508 5.6370 5.6462 5.8392 5.8524 6.3479 6.3637 6.4647 6.4769 6.5558 6.5671 6.9771 6.9904 7.2314 7.2461 7.3988 7.4144 7.6604 7.6755 7.7348 7.7529 9.2610 9.2755 9.3849 9.3960 9.5042 9.5140 9.7399 9.7468 9.8424 9.8514 10.5185 10.5255 10.6695 10.6746 11.0083 11.0115 11.6569 11.6575 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 0.9983 0.9951 0.0610 0.0279 0.0000 0.0000 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4247 -18.4247 -18.4247 -18.4247 -5.2816 -5.2816 -5.2671 -5.2671 -4.1828 -4.1828 -4.0793 -4.0793 -3.7406 -3.7406 -3.5160 -3.5160 -3.1534 -3.1534 -3.0881 -3.0881 -2.8223 -2.8223 -2.6160 -2.6160 -2.4354 -2.4354 -2.3034 -2.3034 4.4827 4.4827 4.4867 4.4867 4.6436 4.6436 4.6518 4.6518 5.1026 5.1026 5.1251 5.1251 5.4564 5.4564 5.4722 5.4722 5.9235 5.9235 5.9349 5.9349 6.0515 6.0515 6.0596 6.0596 6.8735 6.8735 6.8834 6.8834 7.3839 7.3839 7.4102 7.4102 7.7843 7.7843 7.7980 7.7980 9.3451 9.3451 9.3811 9.3811 9.6661 9.6661 9.6895 9.6895 10.0172 10.0172 10.0236 10.0236 11.0388 11.0388 11.0469 11.0469 11.4833 11.4854 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 0.5487 0.5487 0.0792 0.0792 0.0000 0.0000 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): -55.8923 -55.8923 -55.8622 -55.8622 -30.2983 -30.2983 -30.2575 -30.2575 -29.5222 -29.5222 -29.4844 -29.4844 -29.4467 -29.4467 -29.2488 -29.2488 -18.4282 -18.4282 -18.4238 -18.4238 -5.3238 -5.3238 -5.2296 -5.2296 -4.4042 -4.4042 -3.9907 -3.9907 -3.6097 -3.6097 -3.3046 -3.3046 -3.0764 -3.0764 -2.9615 -2.9615 -2.8630 -2.8630 -2.6679 -2.6679 -2.6060 -2.6060 -2.3233 -2.3233 3.9439 3.9439 3.9827 3.9827 4.8938 4.8938 4.9865 4.9865 5.0315 5.0315 5.2901 5.2901 5.5439 5.5439 5.5951 5.5951 5.6721 5.6721 5.9219 5.9219 6.2166 6.2166 6.2693 6.2693 6.3295 6.3295 6.5529 6.5529 6.9612 6.9612 7.8619 7.8619 7.8760 7.8760 8.2737 8.2737 8.3699 8.3699 9.3751 9.3751 9.6038 9.6038 9.6516 9.6516 9.9209 9.9209 10.6576 10.6576 10.7861 10.7861 10.9090 10.9090 11.4116 11.4116 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 0.1179 0.1179 0.0000 0.0000 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): -55.8879 -55.8879 -55.8666 -55.8666 -30.2904 -30.2904 -30.2617 -30.2617 -29.5170 -29.5170 -29.4900 -29.4900 -29.4201 -29.4201 -29.2800 -29.2800 -18.4269 -18.4269 -18.4238 -18.4238 -5.3037 -5.3037 -5.2455 -5.2455 -4.3505 -4.3505 -3.9535 -3.9535 -3.7511 -3.7511 -3.3575 -3.3575 -3.1290 -3.1290 -3.0771 -3.0771 -2.8047 -2.8047 -2.5907 -2.5907 -2.5027 -2.5027 -2.3546 -2.3546 4.0227 4.0227 4.4235 4.4235 4.8709 4.8709 4.8987 4.8987 5.0450 5.0450 5.1825 5.1825 5.3351 5.3351 5.4936 5.4936 5.5217 5.5217 6.0812 6.0812 6.1107 6.1107 6.2602 6.2602 6.8558 6.8558 6.8861 6.8861 7.1453 7.1453 7.2378 7.2378 7.6393 7.6393 8.0922 8.0922 9.1397 9.1397 9.3485 9.3485 9.6218 9.6218 9.6465 9.6465 9.9014 9.9014 10.4341 10.4341 10.5555 10.5555 11.3040 11.3040 11.4823 11.4823 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 0.4855 0.4855 0.0000 0.0000 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): -55.8773 -55.8773 -55.8773 -55.8773 -30.2741 -30.2741 -30.2741 -30.2741 -29.5037 -29.5037 -29.5037 -29.5037 -29.3523 -29.3523 -29.3523 -29.3523 -18.4247 -18.4247 -18.4247 -18.4247 -5.2800 -5.2800 -5.2800 -5.2800 -4.1095 -4.1095 -4.1095 -4.1095 -3.6427 -3.6427 -3.6427 -3.6427 -3.2029 -3.2029 -3.2029 -3.2029 -2.6451 -2.6451 -2.6451 -2.6451 -2.3559 -2.3559 -2.3559 -2.3559 4.3062 4.3062 4.3062 4.3062 4.8883 4.8883 4.8883 4.8883 5.1671 5.1671 5.1671 5.1671 5.5030 5.5030 5.5030 5.5030 5.8507 5.8507 5.8507 5.8507 6.0228 6.0228 6.0228 6.0228 6.8625 6.8625 6.8625 6.8625 7.1065 7.1065 7.1065 7.1065 8.1100 8.1100 8.1100 8.1100 9.2632 9.2632 9.2632 9.2632 9.6884 9.6884 9.6884 9.6884 10.0336 10.0336 10.0336 10.0336 10.8508 10.8508 10.8508 10.8508 11.7020 11.7020 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 0.9980 0.9980 0.9980 0.9980 0.0000 0.0000 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 9.3477 ev ! total energy = -543.27375475 Ry Harris-Foulkes estimate = -543.27375462 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -236.88080284 Ry hartree contribution = 151.84765752 Ry xc contribution = -112.04602309 Ry ewald contribution = -346.19397351 Ry smearing contrib. (-TS) = -0.00061284 Ry convergence has been achieved in 13 iterations Writing output data file BaVS3.save init_run : 14.68s CPU 24.19s WALL ( 1 calls) electrons : 483.99s CPU 491.98s WALL ( 1 calls) Called by init_run: wfcinit : 8.40s CPU 9.68s WALL ( 1 calls) potinit : 0.72s CPU 2.27s WALL ( 1 calls) Called by electrons: c_bands : 371.02s CPU 376.83s WALL ( 14 calls) sum_band : 80.76s CPU 81.52s WALL ( 14 calls) v_of_rho : 0.70s CPU 1.32s WALL ( 14 calls) v_h : 0.06s CPU 0.06s WALL ( 14 calls) v_xc : 0.64s CPU 1.00s WALL ( 14 calls) newd : 32.51s CPU 32.69s WALL ( 14 calls) mix_rho : 0.64s CPU 1.39s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.83s CPU 1.00s WALL ( 870 calls) cegterg : 352.41s CPU 358.01s WALL ( 420 calls) Called by sum_band: sum_band:bec : 8.06s CPU 8.22s WALL ( 420 calls) addusdens : 15.18s CPU 15.21s WALL ( 14 calls) Called by *egterg: h_psi : 177.81s CPU 180.57s WALL ( 1699 calls) s_psi : 34.98s CPU 35.05s WALL ( 1699 calls) g_psi : 0.29s CPU 0.30s WALL ( 1249 calls) cdiaghg : 88.75s CPU 88.65s WALL ( 1639 calls) cegterg:over : 24.15s CPU 23.99s WALL ( 1249 calls) cegterg:upda : 7.59s CPU 7.81s WALL ( 1249 calls) cegterg:last : 4.18s CPU 4.26s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 115.48s CPU 116.66s WALL ( 1699 calls) h_psi:vnl : 61.99s CPU 63.47s WALL ( 1699 calls) add_vuspsi : 27.07s CPU 28.06s WALL ( 1699 calls) General routines calbec : 48.95s CPU 49.41s WALL ( 2119 calls) fft : 1.90s CPU 3.56s WALL ( 428 calls) ffts : 0.12s CPU 0.19s WALL ( 112 calls) fftw : 130.26s CPU 121.86s WALL ( 488500 calls) interpolate : 0.49s CPU 0.65s WALL ( 112 calls) Parallel routines fft_scatter : 84.23s CPU 78.45s WALL ( 489040 calls) PWSCF : 8m33.08s CPU 9m23.75s WALL This run was terminated on: 3:10: 8 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=