Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:28:38 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 88 31 9 5148 1103 173 Max 89 32 10 5153 1126 178 Sum 2825 1021 299 164783 35729 5635 bravais-lattice index = 14 lattice parameter (alat) = 6.2342 a.u. unit-cell volume = 705.6535 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 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)= 6.234206 celldm(2)= 1.592301 celldm(3)= 1.829039 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.592301 0.000000 ) a(3) = ( 0.000000 0.000000 1.829039 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.628022 -0.000000 ) b(3) = ( 0.000000 0.000000 0.546735 ) 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 Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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) Ti 12.00 47.86700 Ti( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1366838), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2733676), wk = 0.0071429 k( 4) = ( 0.0000000 0.1256044 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1256044 0.1366838), wk = 0.0142857 k( 6) = ( 0.0000000 0.1256044 -0.2733676), wk = 0.0142857 k( 7) = ( 0.0000000 0.2512088 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2512088 0.1366838), wk = 0.0142857 k( 9) = ( 0.0000000 0.2512088 -0.2733676), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1366838), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2733676), wk = 0.0142857 k( 13) = ( 0.1428571 0.1256044 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1256044 0.1366838), wk = 0.0285714 k( 15) = ( 0.1428571 0.1256044 -0.2733676), wk = 0.0285714 k( 16) = ( 0.1428571 0.2512088 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2512088 0.1366838), wk = 0.0285714 k( 18) = ( 0.1428571 0.2512088 -0.2733676), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1366838), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2733676), wk = 0.0142857 k( 22) = ( 0.2857143 0.1256044 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1256044 0.1366838), wk = 0.0285714 k( 24) = ( 0.2857143 0.1256044 -0.2733676), wk = 0.0285714 k( 25) = ( 0.2857143 0.2512088 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2512088 0.1366838), wk = 0.0285714 k( 27) = ( 0.2857143 0.2512088 -0.2733676), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1366838), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2733676), wk = 0.0142857 k( 31) = ( 0.4285714 0.1256044 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1256044 0.1366838), wk = 0.0285714 k( 33) = ( 0.4285714 0.1256044 -0.2733676), wk = 0.0285714 k( 34) = ( 0.4285714 0.2512088 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2512088 0.1366838), wk = 0.0285714 k( 36) = ( 0.4285714 0.2512088 -0.2733676), wk = 0.0285714 k( 37) = ( 0.0000000 0.1256044 -0.1366838), wk = 0.0142857 k( 38) = ( 0.0000000 0.2512088 -0.1366838), wk = 0.0142857 k( 39) = ( -0.1428571 0.1256044 -0.1366838), wk = 0.0285714 k( 40) = ( -0.1428571 0.2512088 -0.1366838), wk = 0.0285714 k( 41) = ( -0.2857143 0.1256044 -0.1366838), wk = 0.0285714 k( 42) = ( -0.2857143 0.2512088 -0.1366838), wk = 0.0285714 k( 43) = ( -0.4285714 0.1256044 -0.1366838), wk = 0.0285714 k( 44) = ( -0.4285714 0.2512088 -0.1366838), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0285714 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0285714 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0285714 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0285714 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0285714 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0285714 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 39) = ( -0.1428571 0.2000000 -0.2500000), wk = 0.0285714 k( 40) = ( -0.1428571 0.4000000 -0.2500000), wk = 0.0285714 k( 41) = ( -0.2857143 0.2000000 -0.2500000), wk = 0.0285714 k( 42) = ( -0.2857143 0.4000000 -0.2500000), wk = 0.0285714 k( 43) = ( -0.4285714 0.2000000 -0.2500000), wk = 0.0285714 k( 44) = ( -0.4285714 0.4000000 -0.2500000), wk = 0.0285714 Dense grid: 164783 G-vectors FFT dimensions: ( 48, 75, 90) Smooth grid: 35729 G-vectors FFT dimensions: ( 30, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 306, 58) NL pseudopotentials 0.48 Mb ( 153, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 5148) G-vector shells 0.02 Mb ( 2574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 306, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99691, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 56.3 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 14.3 secs total energy = -323.58612303 Ry Harris-Foulkes estimate = -323.78883493 Ry estimated scf accuracy < 0.49008269 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.2 total cpu time spent up to now is 23.6 secs total energy = -323.64318408 Ry Harris-Foulkes estimate = -323.76701590 Ry estimated scf accuracy < 0.51050781 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.4 total cpu time spent up to now is 31.2 secs total energy = -323.70290999 Ry Harris-Foulkes estimate = -323.70940532 Ry estimated scf accuracy < 0.02824975 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-05, avg # of iterations = 3.8 total cpu time spent up to now is 40.7 secs total energy = -323.70786942 Ry Harris-Foulkes estimate = -323.70927309 Ry estimated scf accuracy < 0.00686634 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48.9 secs total energy = -323.70892362 Ry Harris-Foulkes estimate = -323.70898992 Ry estimated scf accuracy < 0.00088321 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 7.2 total cpu time spent up to now is 62.4 secs total energy = -323.70895653 Ry Harris-Foulkes estimate = -323.70912072 Ry estimated scf accuracy < 0.00123521 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 1.6 total cpu time spent up to now is 69.4 secs total energy = -323.70897595 Ry Harris-Foulkes estimate = -323.70902569 Ry estimated scf accuracy < 0.00019307 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 5.3 total cpu time spent up to now is 79.6 secs total energy = -323.70902239 Ry Harris-Foulkes estimate = -323.70903074 Ry estimated scf accuracy < 0.00010552 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 86.8 secs total energy = -323.70901956 Ry Harris-Foulkes estimate = -323.70902467 Ry estimated scf accuracy < 0.00003989 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-08, avg # of iterations = 2.5 total cpu time spent up to now is 94.3 secs total energy = -323.70902180 Ry Harris-Foulkes estimate = -323.70902227 Ry estimated scf accuracy < 0.00000320 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.67E-09, avg # of iterations = 3.9 total cpu time spent up to now is 103.6 secs total energy = -323.70902271 Ry Harris-Foulkes estimate = -323.70902269 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 3.1 total cpu time spent up to now is 112.2 secs total energy = -323.70902276 Ry Harris-Foulkes estimate = -323.70902274 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 120.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4479 PWs) bands (ev): -48.2526 -48.2526 -48.2516 -48.2516 -24.9610 -24.9610 -24.9496 -24.9496 -24.3239 -24.3239 -24.3137 -24.3137 -24.2799 -24.2799 -24.2763 -24.2763 -5.0673 -5.0673 -3.2566 -3.2566 -3.1192 -3.1192 -2.7960 -2.7960 3.1512 3.1512 3.9253 3.9253 4.7230 4.7230 5.2798 5.2798 6.1269 6.1269 6.3778 6.3778 6.5011 6.5011 7.4400 7.4400 7.6271 7.6271 8.8110 8.8110 9.1934 9.1934 9.2923 9.2923 9.4046 9.4046 9.6835 9.6835 9.9280 9.9280 10.1090 10.1090 10.1296 10.1296 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1367 ( 4484 PWs) bands (ev): -48.2525 -48.2525 -48.2517 -48.2517 -24.9593 -24.9593 -24.9513 -24.9513 -24.3221 -24.3221 -24.3148 -24.3148 -24.2798 -24.2798 -24.2772 -24.2772 -4.8898 -4.8898 -3.7556 -3.7556 -2.8857 -2.8857 -2.7914 -2.7914 3.4225 3.4225 4.3723 4.3723 4.6115 4.6115 5.3749 5.3749 5.5912 5.5912 6.3984 6.3984 6.4924 6.4924 7.4896 7.4896 7.7192 7.7192 8.2488 8.2488 8.6467 8.6467 8.7039 8.7039 9.6370 9.6370 9.6676 9.6676 10.3292 10.3292 10.4430 10.4430 10.5374 10.5374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2734 ( 4474 PWs) bands (ev): -48.2521 -48.2521 -48.2521 -48.2521 -24.9553 -24.9553 -24.9553 -24.9553 -24.3181 -24.3181 -24.3181 -24.3181 -24.2789 -24.2789 -24.2789 -24.2789 -4.4027 -4.4027 -4.4027 -4.4027 -2.7982 -2.7982 -2.7982 -2.7982 4.0457 4.0457 4.0457 4.0457 5.1398 5.1398 5.1398 5.1398 6.0595 6.0595 6.0596 6.0596 6.4497 6.4497 6.4497 6.4497 8.0708 8.0708 8.0708 8.0708 8.3864 8.3864 8.3864 8.3864 9.6676 9.6676 9.6676 9.6676 10.6572 10.6572 10.6573 10.6573 11.0965 11.0965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1256-0.0000 ( 4465 PWs) bands (ev): -48.2525 -48.2525 -48.2517 -48.2517 -24.9599 -24.9599 -24.9507 -24.9507 -24.3227 -24.3227 -24.3144 -24.3144 -24.2799 -24.2799 -24.2769 -24.2769 -4.9099 -4.9099 -3.2478 -3.2478 -3.1213 -3.1213 -3.0975 -3.0975 3.4293 3.4293 4.0564 4.0564 4.2787 4.2787 5.5573 5.5573 6.3135 6.3135 6.3554 6.3554 6.4571 6.4571 7.7425 7.7425 7.7484 7.7484 8.5291 8.5291 8.6167 8.6167 8.9889 8.9889 9.3468 9.3468 9.4683 9.4683 10.0960 10.0960 10.4104 10.4104 10.6532 10.6532 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1256 0.1367 ( 4475 PWs) bands (ev): -48.2524 -48.2524 -48.2518 -48.2518 -24.9586 -24.9586 -24.9521 -24.9521 -24.3215 -24.3215 -24.3155 -24.3155 -24.2797 -24.2797 -24.2774 -24.2774 -4.7423 -4.7423 -3.6869 -3.6869 -3.0608 -3.0608 -2.9631 -2.9631 3.6542 3.6542 4.0840 4.0840 4.5682 4.5682 5.6735 5.6735 6.0952 6.0952 6.3544 6.3544 6.4386 6.4386 7.2284 7.2284 7.8677 7.8677 8.1313 8.1313 8.6070 8.6070 8.7617 8.7617 9.2194 9.2194 9.6002 9.6002 10.0635 10.0635 10.6696 10.6696 11.0009 11.0010 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1256-0.2734 ( 4482 PWs) bands (ev): -48.2521 -48.2521 -48.2521 -48.2521 -24.9554 -24.9554 -24.9554 -24.9554 -24.3184 -24.3184 -24.3184 -24.3184 -24.2787 -24.2787 -24.2787 -24.2787 -4.2850 -4.2850 -4.2850 -4.2850 -2.9782 -2.9782 -2.9782 -2.9782 3.9516 3.9516 3.9516 3.9516 5.4890 5.4890 5.4891 5.4891 6.1355 6.1355 6.1355 6.1355 6.3861 6.3861 6.3861 6.3861 8.1692 8.1692 8.1692 8.1692 8.2517 8.2517 8.2518 8.2518 9.4887 9.4887 9.4887 9.4887 10.4658 10.4658 10.4658 10.4658 11.3519 11.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2512-0.0000 ( 4428 PWs) bands (ev): -48.2522 -48.2522 -48.2519 -48.2519 -24.9570 -24.9570 -24.9535 -24.9535 -24.3197 -24.3197 -24.3164 -24.3164 -24.2794 -24.2794 -24.2783 -24.2783 -4.4606 -4.4606 -3.8022 -3.8022 -3.1707 -3.1707 -3.1331 -3.1331 3.4954 3.4954 3.7384 3.7384 5.2124 5.2124 5.9633 5.9633 6.3255 6.3255 6.3420 6.3420 6.3744 6.3744 6.8358 6.8358 8.0688 8.0688 8.3819 8.3819 8.4386 8.4386 8.5153 8.5153 9.4526 9.4526 9.4849 9.4849 10.4836 10.4836 10.6933 10.6933 11.0654 11.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2512 0.1367 ( 4458 PWs) bands (ev): -48.2522 -48.2522 -48.2520 -48.2520 -24.9566 -24.9566 -24.9541 -24.9541 -24.3196 -24.3196 -24.3173 -24.3173 -24.2790 -24.2790 -24.2781 -24.2781 -4.3258 -4.3258 -3.7557 -3.7557 -3.3923 -3.3923 -3.1706 -3.1706 3.6896 3.6896 3.8232 3.8232 5.2208 5.2208 6.1085 6.1085 6.3057 6.3057 6.3244 6.3244 6.3451 6.3451 7.2470 7.2470 7.4938 7.4938 8.2294 8.2294 8.3123 8.3123 8.6267 8.6267 9.1598 9.1598 9.4212 9.4212 10.1514 10.1514 10.5452 10.5452 11.3638 11.3638 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2512-0.2734 ( 4454 PWs) bands (ev): -48.2521 -48.2521 -48.2521 -48.2521 -24.9554 -24.9554 -24.9554 -24.9554 -24.3188 -24.3188 -24.3188 -24.3188 -24.2783 -24.2783 -24.2782 -24.2782 -3.9805 -3.9805 -3.9805 -3.9805 -3.3793 -3.3793 -3.3793 -3.3793 3.8820 3.8820 3.8820 3.8820 5.7045 5.7045 5.7045 5.7045 6.2968 6.2968 6.2969 6.2969 6.7459 6.7459 6.7459 6.7459 7.7590 7.7590 7.7590 7.7590 8.5718 8.5718 8.5718 8.5718 9.0868 9.0868 9.0868 9.0868 10.1109 10.1109 10.1109 10.1109 11.5942 11.5942 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 0.4958 0.4958 0.4955 0.4955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 4465 PWs) bands (ev): -48.2507 -48.2507 -48.2497 -48.2497 -24.9663 -24.9663 -24.9563 -24.9563 -24.3291 -24.3291 -24.3235 -24.3235 -24.2872 -24.2872 -24.2800 -24.2800 -4.8633 -4.8633 -3.1556 -3.1556 -3.0701 -3.0701 -2.7785 -2.7785 3.4101 3.4101 4.1223 4.1223 4.8872 4.8872 4.9979 4.9979 5.7028 5.7028 6.4317 6.4317 6.6820 6.6820 6.7263 6.7263 7.4881 7.4881 7.9158 7.9158 8.4520 8.4520 8.9067 8.9067 9.4133 9.4133 9.8424 9.8424 10.2409 10.2409 10.4509 10.4509 10.7409 10.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1367 ( 4475 PWs) bands (ev): -48.2506 -48.2506 -48.2499 -48.2499 -24.9649 -24.9649 -24.9578 -24.9578 -24.3283 -24.3283 -24.3238 -24.3238 -24.2865 -24.2865 -24.2812 -24.2812 -4.6929 -4.6929 -3.6216 -3.6216 -2.8558 -2.8558 -2.7750 -2.7750 3.6679 3.6679 4.5694 4.5694 4.7998 4.7998 5.0793 5.0793 5.4923 5.4923 6.2487 6.2487 6.3161 6.3161 6.9849 6.9849 7.2606 7.2606 7.7984 7.7984 8.1832 8.1832 8.4530 8.4530 9.9845 9.9845 10.0472 10.0472 10.4581 10.4581 10.4861 10.4861 10.7268 10.7268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2734 ( 4478 PWs) bands (ev): -48.2503 -48.2503 -48.2502 -48.2502 -24.9619 -24.9619 -24.9608 -24.9608 -24.3273 -24.3273 -24.3243 -24.3243 -24.2851 -24.2851 -24.2833 -24.2833 -4.2283 -4.2283 -4.2281 -4.2281 -2.7830 -2.7830 -2.7801 -2.7801 4.2658 4.2658 4.2704 4.2704 5.1806 5.1806 5.1893 5.1893 5.7597 5.7597 5.7697 5.7697 6.3387 6.3387 6.3444 6.3444 7.2795 7.2795 7.3045 7.3045 8.2815 8.2815 8.2910 8.2910 10.1764 10.1764 10.1892 10.1892 10.6819 10.6819 10.6859 10.6859 11.0993 11.0999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1256-0.0000 ( 4451 PWs) bands (ev): -48.2506 -48.2506 -48.2498 -48.2498 -24.9654 -24.9654 -24.9572 -24.9572 -24.3286 -24.3286 -24.3235 -24.3235 -24.2868 -24.2868 -24.2808 -24.2808 -4.7144 -4.7144 -3.1380 -3.1380 -3.0712 -3.0712 -3.0581 -3.0581 3.6609 3.6609 4.1847 4.1847 4.3857 4.3857 5.3686 5.3686 5.9096 5.9096 6.3278 6.3278 6.5354 6.5354 6.9031 6.9031 7.6350 7.6350 7.9375 7.9375 8.3085 8.3085 8.3913 8.3913 9.7976 9.7976 9.8449 9.8449 10.2464 10.2464 10.5394 10.5394 10.7797 10.7797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1256 0.1367 ( 4465 PWs) bands (ev): -48.2505 -48.2505 -48.2499 -48.2499 -24.9642 -24.9642 -24.9585 -24.9585 -24.3281 -24.3281 -24.3240 -24.3240 -24.2861 -24.2861 -24.2817 -24.2817 -4.5532 -4.5532 -3.5543 -3.5543 -3.0248 -3.0248 -2.9195 -2.9195 3.8561 3.8561 4.2500 4.2500 4.6098 4.6098 5.4161 5.4161 5.8140 5.8140 6.2571 6.2571 6.6084 6.6084 6.9248 6.9248 7.1097 7.1097 7.7948 7.7948 8.2206 8.2206 8.2995 8.2995 9.7500 9.7500 10.0193 10.0193 10.1580 10.1580 10.6941 10.6941 11.0464 11.0464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1256-0.2734 ( 4476 PWs) bands (ev): -48.2503 -48.2503 -48.2502 -48.2502 -24.9619 -24.9619 -24.9610 -24.9610 -24.3272 -24.3272 -24.3248 -24.3248 -24.2847 -24.2847 -24.2833 -24.2833 -4.1165 -4.1165 -4.1162 -4.1162 -2.9444 -2.9444 -2.9419 -2.9419 4.1256 4.1256 4.1261 4.1261 5.3019 5.3019 5.3024 5.3024 5.8924 5.8924 5.8986 5.8986 6.5876 6.5876 6.5999 6.5999 7.3344 7.3344 7.3536 7.3536 8.0811 8.0811 8.0843 8.0843 10.0346 10.0346 10.0463 10.0463 10.4153 10.4153 10.4162 10.4162 11.3111 11.3154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2512-0.0000 ( 4449 PWs) bands (ev): -48.2504 -48.2504 -48.2501 -48.2501 -24.9631 -24.9631 -24.9595 -24.9595 -24.3279 -24.3279 -24.3235 -24.3235 -24.2858 -24.2858 -24.2827 -24.2827 -4.2913 -4.2913 -3.6771 -3.6771 -3.1012 -3.1012 -3.0749 -3.0749 3.7138 3.7138 3.9123 3.9123 5.0282 5.0282 5.6251 5.6251 6.1457 6.1457 6.2078 6.2078 6.4255 6.4255 6.9835 6.9835 7.0919 7.0919 7.5825 7.5825 8.4404 8.4404 8.4551 8.4551 9.8294 9.8294 9.9721 9.9721 10.4222 10.4222 10.7417 10.7417 10.9865 10.9865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2512 0.1367 ( 4450 PWs) bands (ev): -48.2503 -48.2503 -48.2501 -48.2501 -24.9627 -24.9627 -24.9601 -24.9601 -24.3276 -24.3276 -24.3244 -24.3244 -24.2851 -24.2851 -24.2829 -24.2829 -4.1598 -4.1598 -3.6119 -3.6119 -3.3288 -3.3288 -3.1102 -3.1102 3.8772 3.8772 3.9746 3.9746 4.9493 4.9493 5.4593 5.4593 6.1683 6.1683 6.4810 6.4810 6.6728 6.6728 7.1166 7.1166 7.3037 7.3037 7.5344 7.5344 7.8063 7.8063 8.1982 8.1982 9.7164 9.7164 9.8739 9.8739 10.1617 10.1617 10.5301 10.5301 11.3019 11.3019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2512-0.2734 ( 4458 PWs) bands (ev): -48.2502 -48.2502 -48.2502 -48.2502 -24.9616 -24.9616 -24.9613 -24.9613 -24.3268 -24.3268 -24.3258 -24.3258 -24.2840 -24.2840 -24.2835 -24.2835 -3.8204 -3.8204 -3.8197 -3.8197 -3.3183 -3.3183 -3.3167 -3.3167 4.0314 4.0314 4.0320 4.0320 5.0977 5.0977 5.0977 5.0977 6.6251 6.6251 6.6396 6.6396 6.9772 6.9772 6.9974 6.9974 7.3424 7.3424 7.3656 7.3656 7.6656 7.6656 7.6957 7.6957 9.7375 9.7375 9.7432 9.7432 10.0788 10.0788 10.0796 10.0796 11.5093 11.5115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 4476 PWs) bands (ev): -48.2464 -48.2464 -48.2457 -48.2457 -24.9800 -24.9800 -24.9737 -24.9737 -24.3554 -24.3554 -24.3515 -24.3515 -24.2875 -24.2875 -24.2789 -24.2789 -4.3083 -4.3083 -2.9784 -2.9784 -2.9504 -2.9504 -2.7490 -2.7490 4.1012 4.1012 4.5926 4.5926 4.6680 4.6680 5.0721 5.0721 5.2231 5.2231 5.3895 5.3895 6.1490 6.1490 6.4123 6.4123 6.9864 6.9864 7.4710 7.4710 7.7571 7.7571 7.8028 7.8028 9.6275 9.6275 9.9615 9.9615 10.7781 10.7781 10.9614 10.9614 11.1062 11.1062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1367 ( 4472 PWs) bands (ev): -48.2463 -48.2463 -48.2458 -48.2458 -24.9793 -24.9793 -24.9745 -24.9745 -24.3556 -24.3556 -24.3513 -24.3513 -24.2864 -24.2864 -24.2801 -24.2801 -4.1619 -4.1619 -3.3025 -3.3025 -2.8210 -2.8210 -2.7531 -2.7531 4.2250 4.2250 4.5262 4.5262 5.1078 5.1078 5.1669 5.1669 5.3070 5.3070 5.3654 5.3654 5.5093 5.5093 6.3539 6.3539 6.9070 6.9070 7.4999 7.4999 7.7516 7.7516 7.9347 7.9347 9.5297 9.5297 10.2639 10.2639 10.6584 10.6584 10.7828 10.7828 11.2093 11.2094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2734 ( 4478 PWs) bands (ev): -48.2461 -48.2461 -48.2460 -48.2460 -24.9780 -24.9780 -24.9759 -24.9759 -24.3557 -24.3557 -24.3512 -24.3512 -24.2844 -24.2844 -24.2821 -24.2821 -3.7738 -3.7738 -3.7736 -3.7736 -2.7730 -2.7730 -2.7685 -2.7685 4.6230 4.6230 4.6379 4.6379 4.7976 4.7976 4.8146 4.8146 5.5324 5.5324 5.5484 5.5484 5.8884 5.8884 5.8906 5.8906 7.0082 7.0082 7.0215 7.0215 7.8986 7.8986 7.9076 7.9076 9.8781 9.8781 9.8882 9.8882 10.9429 10.9429 10.9532 10.9532 11.1767 11.1774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1256-0.0000 ( 4469 PWs) bands (ev): -48.2463 -48.2463 -48.2457 -48.2457 -24.9797 -24.9797 -24.9741 -24.9741 -24.3559 -24.3559 -24.3509 -24.3509 -24.2869 -24.2869 -24.2797 -24.2797 -4.1911 -4.1911 -3.0560 -3.0560 -2.9433 -2.9433 -2.8477 -2.8477 4.2193 4.2193 4.4772 4.4772 4.5189 4.5189 4.9581 4.9581 5.3465 5.3465 5.9230 5.9230 5.9403 5.9403 6.3661 6.3661 6.6840 6.6840 7.3708 7.3708 7.9010 7.9010 8.1742 8.1742 9.6956 9.6956 10.0928 10.0928 10.7573 10.7573 10.9209 10.9210 11.0009 11.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1256 0.1367 ( 4463 PWs) bands (ev): -48.2462 -48.2462 -48.2458 -48.2458 -24.9790 -24.9790 -24.9748 -24.9748 -24.3556 -24.3556 -24.3512 -24.3512 -24.2859 -24.2859 -24.2806 -24.2806 -4.0523 -4.0523 -3.2557 -3.2557 -2.9564 -2.9564 -2.8183 -2.8183 4.1973 4.1973 4.4054 4.4054 4.6434 4.6434 5.1037 5.1037 5.5039 5.5039 5.6732 5.6732 5.9391 5.9391 6.3570 6.3570 6.7970 6.7970 7.4553 7.4553 7.7007 7.7007 8.1916 8.1916 9.6400 9.6400 10.1875 10.1875 10.5088 10.5088 10.9707 10.9707 11.0278 11.0278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1256-0.2734 ( 4476 PWs) bands (ev): -48.2461 -48.2461 -48.2460 -48.2460 -24.9778 -24.9778 -24.9761 -24.9761 -24.3553 -24.3553 -24.3517 -24.3517 -24.2842 -24.2842 -24.2824 -24.2824 -3.6871 -3.6871 -3.6869 -3.6869 -2.8780 -2.8780 -2.8741 -2.8741 4.3337 4.3337 4.3402 4.3402 4.7384 4.7384 4.7459 4.7459 5.8166 5.8166 5.8315 5.8315 6.1618 6.1618 6.1633 6.1633 7.0052 7.0052 7.0187 7.0187 7.8867 7.8867 7.8941 7.8941 9.9530 9.9530 9.9633 9.9633 10.6107 10.6107 10.6130 10.6130 11.2812 11.2818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2512-0.0000 ( 4469 PWs) bands (ev): -48.2461 -48.2461 -48.2459 -48.2459 -24.9788 -24.9788 -24.9750 -24.9750 -24.3566 -24.3566 -24.3502 -24.3502 -24.2853 -24.2853 -24.2815 -24.2815 -3.8658 -3.8658 -3.4220 -3.4220 -2.9263 -2.9263 -2.9038 -2.9038 4.2530 4.2530 4.2607 4.2607 4.6469 4.6469 5.1792 5.1792 5.3388 5.3388 5.7203 5.7203 6.0508 6.0508 6.0709 6.0709 6.8632 6.8632 7.3282 7.3282 8.2404 8.2404 8.4900 8.4900 9.7769 9.7769 10.1046 10.1046 10.6106 10.6106 10.7314 10.7314 11.0116 11.0116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2512 0.1367 ( 4475 PWs) bands (ev): -48.2461 -48.2461 -48.2459 -48.2459 -24.9783 -24.9783 -24.9756 -24.9756 -24.3558 -24.3558 -24.3512 -24.3512 -24.2847 -24.2847 -24.2820 -24.2820 -3.7498 -3.7498 -3.3441 -3.3441 -3.1068 -3.1068 -2.9515 -2.9515 4.1670 4.1670 4.2561 4.2561 4.4885 4.4885 4.8216 4.8216 5.7110 5.7110 5.8817 5.8817 6.2674 6.2674 6.5412 6.5412 6.8526 6.8526 7.3079 7.3079 7.9819 7.9819 8.2584 8.2584 9.8646 9.8646 10.0534 10.0534 10.4102 10.4102 10.5724 10.5724 11.0842 11.0842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2512-0.2734 ( 4458 PWs) bands (ev): -48.2460 -48.2460 -48.2460 -48.2460 -24.9773 -24.9773 -24.9766 -24.9766 -24.3542 -24.3542 -24.3528 -24.3528 -24.2836 -24.2836 -24.2829 -24.2829 -3.4532 -3.4532 -3.4521 -3.4521 -3.1417 -3.1417 -3.1392 -3.1392 4.2020 4.2020 4.2056 4.2056 4.4431 4.4431 4.4464 4.4464 6.0663 6.0663 6.0684 6.0684 6.6423 6.6423 6.6497 6.6497 7.2044 7.2044 7.2164 7.2164 7.7286 7.7286 7.7340 7.7340 10.0661 10.0661 10.0703 10.0703 10.2937 10.2937 10.2962 10.2962 11.1731 11.1732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 4480 PWs) bands (ev): -48.2428 -48.2428 -48.2425 -48.2425 -24.9925 -24.9925 -24.9903 -24.9903 -24.3781 -24.3781 -24.3764 -24.3764 -24.2801 -24.2801 -24.2768 -24.2768 -3.5920 -3.5920 -3.0595 -3.0595 -2.8269 -2.8269 -2.7551 -2.7551 4.2292 4.2292 4.7260 4.7260 4.7314 4.7314 4.9373 4.9373 5.1841 5.1841 5.3925 5.3925 5.6753 5.6753 5.9320 5.9320 6.4808 6.4808 6.7388 6.7388 7.4565 7.4565 7.5904 7.5904 9.8685 9.8685 10.2715 10.2715 10.9274 10.9274 11.2290 11.2290 11.2534 11.2534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1367 ( 4472 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9926 -24.9926 -24.9902 -24.9902 -24.3791 -24.3791 -24.3754 -24.3754 -24.2798 -24.2798 -24.2770 -24.2770 -3.4937 -3.4937 -3.0616 -3.0616 -2.8950 -2.8950 -2.7884 -2.7884 3.8163 3.8163 4.1557 4.1557 4.8879 4.8879 5.3110 5.3110 5.4891 5.4891 5.5602 5.5602 6.0018 6.0018 6.0603 6.0603 6.3143 6.3143 6.9471 6.9471 7.4349 7.4349 7.5077 7.5077 9.4731 9.4731 9.9447 9.9447 10.8411 10.8411 11.2076 11.2076 11.2521 11.2521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2734 ( 4460 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9927 -24.9927 -24.9901 -24.9901 -24.3797 -24.3797 -24.3748 -24.3748 -24.2793 -24.2793 -24.2773 -24.2773 -3.2547 -3.2547 -3.2522 -3.2522 -2.8699 -2.8699 -2.8670 -2.8670 3.7154 3.7154 3.7221 3.7221 5.1955 5.1955 5.2119 5.2119 5.7320 5.7320 5.7394 5.7394 5.8930 5.8930 5.9231 5.9231 7.0445 7.0445 7.0535 7.0535 7.4290 7.4290 7.4394 7.4394 9.2285 9.2285 9.2380 9.2380 10.9792 10.9792 11.0018 11.0018 11.3601 11.3601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1256-0.0000 ( 4493 PWs) bands (ev): -48.2428 -48.2428 -48.2426 -48.2426 -24.9930 -24.9930 -24.9899 -24.9899 -24.3795 -24.3795 -24.3750 -24.3750 -24.2801 -24.2801 -24.2769 -24.2769 -3.5514 -3.5514 -3.1410 -3.1410 -2.8032 -2.8032 -2.7210 -2.7210 4.2058 4.2058 4.5473 4.5473 4.6436 4.6436 4.6773 4.6773 5.1514 5.1514 5.3789 5.3789 5.7368 5.7368 6.2978 6.2978 6.4925 6.4925 6.7753 6.7753 7.6271 7.6271 7.8560 7.8560 9.8614 9.8614 10.3077 10.3077 10.7808 10.7808 10.9522 10.9522 11.0837 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1256 0.1367 ( 4471 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9928 -24.9928 -24.9901 -24.9901 -24.3794 -24.3794 -24.3751 -24.3751 -24.2797 -24.2797 -24.2772 -24.2772 -3.4588 -3.4588 -3.1205 -3.1205 -2.8738 -2.8738 -2.7666 -2.7666 3.8119 3.8119 4.0814 4.0814 4.7538 4.7538 4.7989 4.7989 5.3975 5.3975 5.8057 5.8057 5.9458 5.9458 6.2508 6.2508 6.3906 6.3906 7.0936 7.0936 7.6907 7.6907 7.8506 7.8506 9.4928 9.4928 10.0391 10.0391 10.8556 10.8556 11.0085 11.0086 11.1147 11.1147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1256-0.2734 ( 4478 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9925 -24.9925 -24.9904 -24.9904 -24.3793 -24.3793 -24.3753 -24.3753 -24.2793 -24.2793 -24.2776 -24.2776 -3.2424 -3.2424 -3.2402 -3.2402 -2.8711 -2.8711 -2.8690 -2.8690 3.6992 3.6992 3.7018 3.7018 4.8069 4.8069 4.8079 4.8079 5.7688 5.7688 5.7789 5.7789 6.0098 6.0098 6.0279 6.0279 7.1558 7.1558 7.1693 7.1693 7.7527 7.7527 7.7662 7.7662 9.4029 9.4029 9.4130 9.4130 10.9165 10.9165 10.9304 10.9304 11.3007 11.3008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2512-0.0000 ( 4474 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9935 -24.9935 -24.9894 -24.9894 -24.3808 -24.3808 -24.3737 -24.3737 -24.2799 -24.2799 -24.2771 -24.2771 -3.4425 -3.4425 -3.2941 -3.2941 -2.7478 -2.7478 -2.7050 -2.7050 4.0407 4.0407 4.1775 4.1775 4.6354 4.6354 4.6452 4.6452 5.3043 5.3043 5.4146 5.4146 5.7135 5.7135 6.1096 6.1096 6.5214 6.5214 6.7667 6.7667 8.3305 8.3305 8.8190 8.8190 9.5918 9.5918 10.0642 10.0642 10.3726 10.3726 10.4725 10.4725 11.0895 11.0896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2512 0.1367 ( 4470 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9929 -24.9929 -24.9899 -24.9899 -24.3798 -24.3798 -24.3746 -24.3746 -24.2795 -24.2795 -24.2775 -24.2775 -3.3660 -3.3660 -3.2421 -3.2421 -2.8153 -2.8153 -2.7655 -2.7655 3.8660 3.8660 4.1222 4.1222 4.1845 4.1845 4.4180 4.4180 5.5574 5.5574 5.7871 5.7871 5.9840 5.9840 6.1576 6.1576 6.7109 6.7109 7.1007 7.1007 8.2789 8.2789 8.5806 8.5806 9.5692 9.5692 10.1733 10.1733 10.3528 10.3528 10.6304 10.6304 11.0421 11.0422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2512-0.2734 ( 4478 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9919 -24.9919 -24.9911 -24.9911 -24.3780 -24.3780 -24.3765 -24.3765 -24.2789 -24.2789 -24.2783 -24.2783 -3.2212 -3.2212 -3.2202 -3.2202 -2.8738 -2.8738 -2.8731 -2.8731 3.7917 3.7917 3.7952 3.7952 4.2009 4.2009 4.2071 4.2071 5.8284 5.8284 5.8354 5.8354 6.1050 6.1050 6.1149 6.1149 7.5048 7.5048 7.5176 7.5176 8.0231 8.0231 8.0344 8.0344 9.9006 9.9006 9.9106 9.9106 10.6009 10.6009 10.6051 10.6051 11.0665 11.0665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1256-0.1367 ( 4475 PWs) bands (ev): -48.2524 -48.2524 -48.2518 -48.2518 -24.9586 -24.9586 -24.9521 -24.9521 -24.3215 -24.3215 -24.3155 -24.3155 -24.2797 -24.2797 -24.2774 -24.2774 -4.7423 -4.7423 -3.6869 -3.6869 -3.0608 -3.0608 -2.9631 -2.9631 3.6542 3.6542 4.0840 4.0840 4.5682 4.5682 5.6736 5.6736 6.0952 6.0952 6.3544 6.3544 6.4386 6.4386 7.2284 7.2284 7.8677 7.8677 8.1313 8.1313 8.6070 8.6070 8.7617 8.7617 9.2194 9.2194 9.6001 9.6001 10.0635 10.0635 10.6696 10.6696 11.0009 11.0009 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2512-0.1367 ( 4458 PWs) bands (ev): -48.2522 -48.2522 -48.2520 -48.2520 -24.9566 -24.9566 -24.9541 -24.9541 -24.3196 -24.3196 -24.3173 -24.3173 -24.2791 -24.2791 -24.2781 -24.2781 -4.3258 -4.3258 -3.7557 -3.7557 -3.3923 -3.3923 -3.1706 -3.1706 3.6896 3.6896 3.8232 3.8232 5.2208 5.2208 6.1086 6.1086 6.3057 6.3057 6.3244 6.3244 6.3451 6.3451 7.2470 7.2470 7.4938 7.4938 8.2294 8.2294 8.3123 8.3123 8.6267 8.6267 9.1599 9.1599 9.4211 9.4211 10.1514 10.1514 10.5452 10.5452 11.3638 11.3639 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1256-0.1367 ( 4465 PWs) bands (ev): -48.2505 -48.2505 -48.2499 -48.2499 -24.9642 -24.9642 -24.9585 -24.9585 -24.3281 -24.3281 -24.3240 -24.3240 -24.2862 -24.2862 -24.2817 -24.2817 -4.5532 -4.5532 -3.5543 -3.5543 -3.0248 -3.0248 -2.9195 -2.9195 3.8561 3.8561 4.2500 4.2500 4.6098 4.6098 5.4161 5.4161 5.8140 5.8140 6.2571 6.2571 6.6084 6.6084 6.9248 6.9248 7.1097 7.1097 7.7948 7.7948 8.2206 8.2206 8.2995 8.2995 9.7500 9.7500 10.0193 10.0193 10.1580 10.1580 10.6941 10.6941 11.0464 11.0464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2512-0.1367 ( 4450 PWs) bands (ev): -48.2503 -48.2503 -48.2501 -48.2501 -24.9627 -24.9627 -24.9601 -24.9601 -24.3276 -24.3276 -24.3244 -24.3244 -24.2851 -24.2851 -24.2829 -24.2829 -4.1598 -4.1598 -3.6119 -3.6119 -3.3288 -3.3288 -3.1102 -3.1102 3.8772 3.8772 3.9746 3.9746 4.9493 4.9493 5.4593 5.4593 6.1683 6.1683 6.4810 6.4810 6.6728 6.6728 7.1166 7.1166 7.3037 7.3037 7.5344 7.5344 7.8063 7.8063 8.1982 8.1982 9.7164 9.7164 9.8738 9.8738 10.1617 10.1617 10.5302 10.5302 11.3020 11.3020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1256-0.1367 ( 4463 PWs) bands (ev): -48.2462 -48.2462 -48.2458 -48.2458 -24.9790 -24.9790 -24.9748 -24.9748 -24.3557 -24.3557 -24.3512 -24.3512 -24.2859 -24.2859 -24.2806 -24.2806 -4.0523 -4.0523 -3.2557 -3.2557 -2.9563 -2.9563 -2.8183 -2.8183 4.1973 4.1973 4.4054 4.4054 4.6434 4.6434 5.1037 5.1037 5.5039 5.5039 5.6732 5.6732 5.9391 5.9391 6.3570 6.3570 6.7970 6.7970 7.4553 7.4553 7.7007 7.7007 8.1916 8.1916 9.6400 9.6400 10.1875 10.1875 10.5088 10.5088 10.9707 10.9707 11.0278 11.0278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2512-0.1367 ( 4475 PWs) bands (ev): -48.2461 -48.2461 -48.2459 -48.2459 -24.9783 -24.9783 -24.9756 -24.9756 -24.3558 -24.3558 -24.3512 -24.3512 -24.2847 -24.2847 -24.2820 -24.2820 -3.7498 -3.7498 -3.3441 -3.3441 -3.1068 -3.1068 -2.9515 -2.9515 4.1670 4.1670 4.2561 4.2561 4.4885 4.4885 4.8216 4.8216 5.7110 5.7110 5.8817 5.8817 6.2674 6.2674 6.5412 6.5412 6.8526 6.8526 7.3079 7.3079 7.9819 7.9819 8.2584 8.2584 9.8646 9.8646 10.0534 10.0534 10.4102 10.4102 10.5724 10.5724 11.0842 11.0842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1256-0.1367 ( 4471 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9928 -24.9928 -24.9901 -24.9901 -24.3794 -24.3794 -24.3751 -24.3751 -24.2797 -24.2797 -24.2772 -24.2772 -3.4588 -3.4588 -3.1205 -3.1205 -2.8738 -2.8738 -2.7666 -2.7666 3.8119 3.8119 4.0814 4.0814 4.7538 4.7538 4.7989 4.7989 5.3975 5.3975 5.8057 5.8057 5.9457 5.9457 6.2508 6.2508 6.3906 6.3906 7.0936 7.0936 7.6907 7.6907 7.8506 7.8506 9.4928 9.4928 10.0391 10.0391 10.8556 10.8556 11.0085 11.0085 11.1147 11.1147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2512-0.1367 ( 4470 PWs) bands (ev): -48.2427 -48.2427 -48.2426 -48.2426 -24.9929 -24.9929 -24.9899 -24.9899 -24.3798 -24.3798 -24.3746 -24.3746 -24.2795 -24.2795 -24.2775 -24.2775 -3.3660 -3.3660 -3.2421 -3.2421 -2.8153 -2.8153 -2.7655 -2.7655 3.8660 3.8660 4.1222 4.1222 4.1845 4.1845 4.4180 4.4180 5.5574 5.5574 5.7870 5.7870 5.9840 5.9840 6.1576 6.1576 6.7109 6.7109 7.1007 7.1007 8.2789 8.2789 8.5806 8.5806 9.5692 9.5692 10.1733 10.1733 10.3528 10.3528 10.6304 10.6304 11.0420 11.0420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0865 ev ! total energy = -323.70902278 Ry Harris-Foulkes estimate = -323.70902276 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.99969237 Ry hartree contribution = 76.69555912 Ry xc contribution = -57.66438625 Ry ewald contribution = -225.74046173 Ry smearing contrib. (-TS) = -0.00004155 Ry convergence has been achieved in 13 iterations Writing output data file TiS2.save init_run : 3.66s CPU 3.95s WALL ( 1 calls) electrons : 113.82s CPU 114.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.87s WALL ( 1 calls) potinit : 0.13s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 92.18s CPU 93.01s WALL ( 13 calls) sum_band : 16.20s CPU 16.35s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.16s CPU 0.17s WALL ( 14 calls) newd : 5.44s CPU 5.45s WALL ( 14 calls) mix_rho : 0.12s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.28s WALL ( 1188 calls) cegterg : 86.74s CPU 87.54s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.80s WALL ( 572 calls) addusdens : 2.39s CPU 2.39s WALL ( 13 calls) Called by *egterg: h_psi : 56.36s CPU 58.04s WALL ( 2495 calls) s_psi : 7.11s CPU 7.11s WALL ( 2495 calls) g_psi : 0.08s CPU 0.10s WALL ( 1879 calls) cdiaghg : 16.56s CPU 15.82s WALL ( 2451 calls) cegterg:over : 3.22s CPU 3.00s WALL ( 1879 calls) cegterg:upda : 0.72s CPU 1.41s WALL ( 1879 calls) cegterg:last : 0.46s CPU 0.70s WALL ( 572 calls) Called by h_psi: h_psi:vloc : 47.80s CPU 48.93s WALL ( 2495 calls) h_psi:vnl : 8.53s CPU 9.02s WALL ( 2495 calls) add_vuspsi : 4.36s CPU 5.02s WALL ( 2495 calls) General routines calbec : 5.79s CPU 5.37s WALL ( 3067 calls) fft : 0.45s CPU 0.49s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 55.87s CPU 55.47s WALL ( 395140 calls) interpolate : 0.14s CPU 0.14s WALL ( 108 calls) Parallel routines fft_scatter : 48.90s CPU 39.71s WALL ( 395666 calls) PWSCF : 2m 2.11s CPU 2m 6.34s WALL This run was terminated on: 16:30:45 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=