Program PWSCF v.5.1.1 starts on 22May2015 at 2:40: 9 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 41 15 4 1827 382 63 Max 42 16 5 1831 410 71 Sum 1989 725 213 87787 19053 3167 bravais-lattice index = 14 lattice parameter (alat) = 7.9557 a.u. unit-cell volume = 376.1738 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.955746 celldm(2)= 0.685273 celldm(3)= 1.097862 celldm(4)= 0.118404 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 0.685273 0.000000 ) a(3) = ( 0.000000 0.129991 1.090139 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.459272 -0.174008 ) b(3) = ( 0.000000 0.000000 0.917314 ) PseudoPot. # 1 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Ni 10.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1834628), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3669256), wk = 0.0100000 k( 4) = ( 0.0000000 0.1824090 -0.0217510), wk = 0.0100000 k( 5) = ( 0.0000000 0.1824090 0.1617118), wk = 0.0100000 k( 6) = ( 0.0000000 0.1824090 0.3451746), wk = 0.0100000 k( 7) = ( 0.0000000 0.1824090 -0.3886765), wk = 0.0100000 k( 8) = ( 0.0000000 0.1824090 -0.2052137), wk = 0.0100000 k( 9) = ( 0.0000000 0.3648180 -0.0435019), wk = 0.0100000 k( 10) = ( 0.0000000 0.3648180 0.1399609), wk = 0.0100000 k( 11) = ( 0.0000000 0.3648180 0.3234237), wk = 0.0100000 k( 12) = ( 0.0000000 0.3648180 -0.4104275), wk = 0.0100000 k( 13) = ( 0.0000000 0.3648180 -0.2269647), wk = 0.0100000 k( 14) = ( 0.0000000 0.5472270 -0.0652529), wk = 0.0100000 k( 15) = ( 0.0000000 0.5472270 0.1182099), wk = 0.0100000 k( 16) = ( 0.0000000 0.5472270 0.3016727), wk = 0.0100000 k( 17) = ( 0.0000000 0.5472270 -0.4321784), wk = 0.0100000 k( 18) = ( 0.0000000 0.5472270 -0.2487157), wk = 0.0100000 k( 19) = ( 0.0000000 -0.7296360 0.0870038), wk = 0.0050000 k( 20) = ( 0.0000000 -0.7296360 0.2704666), wk = 0.0100000 k( 21) = ( 0.0000000 -0.7296360 0.4539294), wk = 0.0100000 k( 22) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 23) = ( 0.2000000 -0.0000000 0.1834628), wk = 0.0200000 k( 24) = ( 0.2000000 -0.0000000 0.3669256), wk = 0.0200000 k( 25) = ( 0.2000000 0.1824090 -0.0217510), wk = 0.0200000 k( 26) = ( 0.2000000 0.1824090 0.1617118), wk = 0.0200000 k( 27) = ( 0.2000000 0.1824090 0.3451746), wk = 0.0200000 k( 28) = ( 0.2000000 0.1824090 -0.3886765), wk = 0.0200000 k( 29) = ( 0.2000000 0.1824090 -0.2052137), wk = 0.0200000 k( 30) = ( 0.2000000 0.3648180 -0.0435019), wk = 0.0200000 k( 31) = ( 0.2000000 0.3648180 0.1399609), wk = 0.0200000 k( 32) = ( 0.2000000 0.3648180 0.3234237), wk = 0.0200000 k( 33) = ( 0.2000000 0.3648180 -0.4104275), wk = 0.0200000 k( 34) = ( 0.2000000 0.3648180 -0.2269647), wk = 0.0200000 k( 35) = ( 0.2000000 0.5472270 -0.0652529), wk = 0.0200000 k( 36) = ( 0.2000000 0.5472270 0.1182099), wk = 0.0200000 k( 37) = ( 0.2000000 0.5472270 0.3016727), wk = 0.0200000 k( 38) = ( 0.2000000 0.5472270 -0.4321784), wk = 0.0200000 k( 39) = ( 0.2000000 0.5472270 -0.2487157), wk = 0.0200000 k( 40) = ( 0.2000000 -0.7296360 0.0870038), wk = 0.0100000 k( 41) = ( 0.2000000 -0.7296360 0.2704666), wk = 0.0200000 k( 42) = ( 0.2000000 -0.7296360 0.4539294), wk = 0.0200000 k( 43) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 44) = ( 0.4000000 -0.0000000 0.1834628), wk = 0.0200000 k( 45) = ( 0.4000000 -0.0000000 0.3669256), wk = 0.0200000 k( 46) = ( 0.4000000 0.1824090 -0.0217510), wk = 0.0200000 k( 47) = ( 0.4000000 0.1824090 0.1617118), wk = 0.0200000 k( 48) = ( 0.4000000 0.1824090 0.3451746), wk = 0.0200000 k( 49) = ( 0.4000000 0.1824090 -0.3886765), wk = 0.0200000 k( 50) = ( 0.4000000 0.1824090 -0.2052137), wk = 0.0200000 k( 51) = ( 0.4000000 0.3648180 -0.0435019), wk = 0.0200000 k( 52) = ( 0.4000000 0.3648180 0.1399609), wk = 0.0200000 k( 53) = ( 0.4000000 0.3648180 0.3234237), wk = 0.0200000 k( 54) = ( 0.4000000 0.3648180 -0.4104275), wk = 0.0200000 k( 55) = ( 0.4000000 0.3648180 -0.2269647), wk = 0.0200000 k( 56) = ( 0.4000000 0.5472270 -0.0652529), wk = 0.0200000 k( 57) = ( 0.4000000 0.5472270 0.1182099), wk = 0.0200000 k( 58) = ( 0.4000000 0.5472270 0.3016727), wk = 0.0200000 k( 59) = ( 0.4000000 0.5472270 -0.4321784), wk = 0.0200000 k( 60) = ( 0.4000000 0.5472270 -0.2487157), wk = 0.0200000 k( 61) = ( 0.4000000 -0.7296360 0.0870038), wk = 0.0100000 k( 62) = ( 0.4000000 -0.7296360 0.2704666), wk = 0.0200000 k( 63) = ( 0.4000000 -0.7296360 0.4539294), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0100000 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0100000 k( 14) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0100000 k( 15) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0100000 k( 16) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0100000 k( 17) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0100000 k( 18) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0100000 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0050000 k( 20) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0100000 k( 21) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0100000 k( 22) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 23) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0200000 k( 25) = ( 0.2000000 0.1250000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.1250000 0.2000000), wk = 0.0200000 k( 27) = ( 0.2000000 0.1250000 0.4000000), wk = 0.0200000 k( 28) = ( 0.2000000 0.1250000 -0.4000000), wk = 0.0200000 k( 29) = ( 0.2000000 0.1250000 -0.2000000), wk = 0.0200000 k( 30) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 0.2500000 0.2000000), wk = 0.0200000 k( 32) = ( 0.2000000 0.2500000 0.4000000), wk = 0.0200000 k( 33) = ( 0.2000000 0.2500000 -0.4000000), wk = 0.0200000 k( 34) = ( 0.2000000 0.2500000 -0.2000000), wk = 0.0200000 k( 35) = ( 0.2000000 0.3750000 0.0000000), wk = 0.0200000 k( 36) = ( 0.2000000 0.3750000 0.2000000), wk = 0.0200000 k( 37) = ( 0.2000000 0.3750000 0.4000000), wk = 0.0200000 k( 38) = ( 0.2000000 0.3750000 -0.4000000), wk = 0.0200000 k( 39) = ( 0.2000000 0.3750000 -0.2000000), wk = 0.0200000 k( 40) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0100000 k( 41) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0200000 k( 42) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0200000 k( 43) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 44) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0200000 k( 46) = ( 0.4000000 0.1250000 0.0000000), wk = 0.0200000 k( 47) = ( 0.4000000 0.1250000 0.2000000), wk = 0.0200000 k( 48) = ( 0.4000000 0.1250000 0.4000000), wk = 0.0200000 k( 49) = ( 0.4000000 0.1250000 -0.4000000), wk = 0.0200000 k( 50) = ( 0.4000000 0.1250000 -0.2000000), wk = 0.0200000 k( 51) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0200000 k( 52) = ( 0.4000000 0.2500000 0.2000000), wk = 0.0200000 k( 53) = ( 0.4000000 0.2500000 0.4000000), wk = 0.0200000 k( 54) = ( 0.4000000 0.2500000 -0.4000000), wk = 0.0200000 k( 55) = ( 0.4000000 0.2500000 -0.2000000), wk = 0.0200000 k( 56) = ( 0.4000000 0.3750000 -0.0000000), wk = 0.0200000 k( 57) = ( 0.4000000 0.3750000 0.2000000), wk = 0.0200000 k( 58) = ( 0.4000000 0.3750000 0.4000000), wk = 0.0200000 k( 59) = ( 0.4000000 0.3750000 -0.4000000), wk = 0.0200000 k( 60) = ( 0.4000000 0.3750000 -0.2000000), wk = 0.0200000 k( 61) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0100000 k( 62) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0200000 k( 63) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0200000 Dense grid: 87787 G-vectors FFT dimensions: ( 64, 45, 72) Smooth grid: 19053 G-vectors FFT dimensions: ( 40, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 120, 52) NL pseudopotentials 0.12 Mb ( 60, 136) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.01 Mb ( 1831) G-vector shells 0.01 Mb ( 1765) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 120, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.99654, renormalised to 44.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 57.8 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 72.5 secs total energy = -440.20034930 Ry Harris-Foulkes estimate = -440.86881298 Ry estimated scf accuracy < 1.38355294 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 5.5 total cpu time spent up to now is 92.6 secs total energy = -438.86335205 Ry Harris-Foulkes estimate = -441.80318858 Ry estimated scf accuracy < 30.11852904 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 3.8 total cpu time spent up to now is 109.2 secs total energy = -440.63853003 Ry Harris-Foulkes estimate = -440.75407043 Ry estimated scf accuracy < 0.47147961 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.1 total cpu time spent up to now is 119.4 secs total energy = -440.69148521 Ry Harris-Foulkes estimate = -440.70923906 Ry estimated scf accuracy < 0.05491696 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 3.1 total cpu time spent up to now is 131.8 secs total energy = -440.70237300 Ry Harris-Foulkes estimate = -440.70857968 Ry estimated scf accuracy < 0.02014843 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 4.1 total cpu time spent up to now is 146.8 secs total energy = -440.70571002 Ry Harris-Foulkes estimate = -440.71084135 Ry estimated scf accuracy < 0.03854986 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 1.7 total cpu time spent up to now is 156.3 secs total energy = -440.70718018 Ry Harris-Foulkes estimate = -440.70756918 Ry estimated scf accuracy < 0.00195717 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 4.3 total cpu time spent up to now is 173.3 secs total energy = -440.70793960 Ry Harris-Foulkes estimate = -440.70812562 Ry estimated scf accuracy < 0.00161450 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 182.1 secs total energy = -440.70793396 Ry Harris-Foulkes estimate = -440.70798907 Ry estimated scf accuracy < 0.00027444 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 3.8 total cpu time spent up to now is 195.1 secs total energy = -440.70798426 Ry Harris-Foulkes estimate = -440.70799542 Ry estimated scf accuracy < 0.00005689 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.9 total cpu time spent up to now is 206.5 secs total energy = -440.70799136 Ry Harris-Foulkes estimate = -440.70799166 Ry estimated scf accuracy < 0.00001229 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 2.3 total cpu time spent up to now is 216.8 secs total energy = -440.70799134 Ry Harris-Foulkes estimate = -440.70799197 Ry estimated scf accuracy < 0.00000858 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 226.5 secs total energy = -440.70799138 Ry Harris-Foulkes estimate = -440.70799168 Ry estimated scf accuracy < 0.00000326 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 4.0 total cpu time spent up to now is 239.9 secs total energy = -440.70799201 Ry Harris-Foulkes estimate = -440.70799201 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-11, avg # of iterations = 4.2 total cpu time spent up to now is 255.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2371 PWs) bands (ev): -43.3008 -43.3008 -43.2573 -43.2573 -19.9972 -19.9972 -19.8640 -19.8640 -19.4219 -19.4219 -19.2355 -19.2355 -19.1828 -19.1828 -19.1570 -19.1570 6.2173 6.2173 9.6428 9.6428 10.1470 10.1470 10.1598 10.1598 10.3049 10.3049 11.4243 11.4243 11.6468 11.6468 11.6847 11.6847 11.9444 11.9444 12.1692 12.1692 12.3587 12.3587 12.6169 12.6169 13.4241 13.4241 13.9949 13.9949 14.1397 14.1397 14.2443 14.2443 14.6690 14.6690 15.9321 15.9321 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 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 0.1835 ( 2376 PWs) bands (ev): -43.2982 -43.2982 -43.2597 -43.2597 -19.9881 -19.9881 -19.8735 -19.8735 -19.4095 -19.4095 -19.2495 -19.2495 -19.1821 -19.1821 -19.1606 -19.1606 6.5390 6.5390 9.5585 9.5585 10.1588 10.1588 10.3048 10.3048 10.3563 10.3563 11.4489 11.4489 11.5735 11.5735 11.7557 11.7557 11.9175 11.9175 12.1039 12.1039 12.1307 12.1307 12.3507 12.3507 13.2574 13.2574 13.9479 13.9479 14.1262 14.1262 14.2032 14.2032 14.4612 14.4612 15.8503 15.8503 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3669 ( 2377 PWs) bands (ev): -43.2932 -43.2932 -43.2644 -43.2644 -19.9687 -19.9687 -19.8935 -19.8935 -19.3826 -19.3826 -19.2791 -19.2791 -19.1803 -19.1803 -19.1668 -19.1668 7.4124 7.4124 8.7478 8.7478 10.3874 10.3874 10.4701 10.4701 10.6783 10.6783 11.2928 11.2928 11.4885 11.4885 11.5688 11.5688 11.8796 11.8796 11.9106 11.9106 12.0410 12.0410 12.1964 12.1964 13.1942 13.1942 13.9041 13.9041 14.0396 14.0396 14.1023 14.1023 14.3617 14.3617 15.0923 15.0923 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1824-0.0218 ( 2380 PWs) bands (ev): -43.2940 -43.2940 -43.2510 -43.2510 -20.0017 -20.0017 -19.8770 -19.8770 -19.4151 -19.4151 -19.2362 -19.2362 -19.2260 -19.2260 -19.1930 -19.1930 6.5441 6.5441 9.8841 9.8841 10.2522 10.2522 10.3066 10.3066 10.4348 10.4348 11.3759 11.3759 11.5480 11.5480 11.7156 11.7156 11.9000 11.9000 12.0889 12.0889 12.3237 12.3237 12.6319 12.6319 13.1532 13.1532 13.7959 13.7959 14.1135 14.1135 14.3030 14.3030 14.4032 14.4032 15.8895 15.8896 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 0.9061 0.9061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1824 0.1617 ( 2376 PWs) bands (ev): -43.2917 -43.2917 -43.2533 -43.2533 -19.9931 -19.9931 -19.8846 -19.8846 -19.4028 -19.4028 -19.2464 -19.2464 -19.2256 -19.2256 -19.1984 -19.1984 6.7786 6.7786 9.8762 9.8762 10.3056 10.3056 10.3459 10.3459 10.4951 10.4951 11.3870 11.3870 11.5227 11.5227 11.5802 11.5802 11.8175 11.8175 12.0151 12.0151 12.1270 12.1270 12.2276 12.2276 13.3589 13.3589 14.0387 14.0387 14.1451 14.1451 14.3277 14.3277 14.3850 14.3850 15.6540 15.6540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1824 0.3452 ( 2383 PWs) bands (ev): -43.2867 -43.2867 -43.2580 -43.2580 -19.9747 -19.9747 -19.9031 -19.9031 -19.3762 -19.3762 -19.2737 -19.2737 -19.2237 -19.2237 -19.2067 -19.2067 7.5730 7.5730 9.1646 9.1646 10.5153 10.5153 10.5952 10.5952 10.6675 10.6675 11.2220 11.2220 11.4260 11.4260 11.5318 11.5318 11.6073 11.6073 11.8864 11.8864 11.9462 11.9462 12.1046 12.1046 13.5741 13.5741 14.0104 14.0104 14.0736 14.0736 14.2949 14.2949 14.3912 14.3912 15.2438 15.2438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1824-0.3887 ( 2370 PWs) bands (ev): -43.2865 -43.2865 -43.2581 -43.2581 -19.9738 -19.9738 -19.9047 -19.9047 -19.3755 -19.3755 -19.2759 -19.2759 -19.2225 -19.2225 -19.2077 -19.2077 7.8202 7.8202 8.8744 8.8744 10.5352 10.5352 10.6386 10.6386 10.7579 10.7579 11.2358 11.2358 11.4306 11.4306 11.4995 11.4995 11.6157 11.6157 11.8565 11.8565 12.0307 12.0307 12.1752 12.1752 13.4754 13.4754 13.8326 13.8326 14.0283 14.0283 14.3066 14.3066 14.4019 14.4019 15.0776 15.0776 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 0.3950 0.3950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1824-0.2052 ( 2384 PWs) bands (ev): -43.2914 -43.2914 -43.2534 -43.2534 -19.9927 -19.9927 -19.8866 -19.8866 -19.4026 -19.4026 -19.2493 -19.2493 -19.2247 -19.2247 -19.1991 -19.1991 6.9320 6.9320 9.7200 9.7200 10.3567 10.3567 10.4217 10.4217 10.4763 10.4763 11.3994 11.3994 11.5295 11.5295 11.6545 11.6545 11.8930 11.8930 12.0164 12.0164 12.0863 12.0863 12.4156 12.4156 13.1928 13.1928 13.6994 13.6994 14.0443 14.0443 14.3307 14.3307 14.3650 14.3650 15.5735 15.5735 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3648-0.0435 ( 2374 PWs) bands (ev): -43.2777 -43.2777 -43.2357 -43.2357 -20.0186 -20.0186 -19.9185 -19.9185 -19.3990 -19.3990 -19.3241 -19.3241 -19.2928 -19.2928 -19.2104 -19.2104 7.4686 7.4686 10.4770 10.4770 10.5216 10.5216 10.6256 10.6256 10.7094 10.7094 11.2623 11.2623 11.3246 11.3246 11.7127 11.7127 11.8072 11.8072 11.9486 11.9486 12.2061 12.2061 12.6477 12.6477 12.8439 12.8439 12.8654 12.8654 14.1582 14.1582 14.3155 14.3155 15.1603 15.1603 15.2807 15.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3648 0.1400 ( 2372 PWs) bands (ev): -43.2755 -43.2755 -43.2379 -43.2379 -20.0112 -20.0112 -19.9233 -19.9233 -19.3869 -19.3869 -19.3235 -19.3235 -19.2941 -19.2941 -19.2235 -19.2235 7.6022 7.6022 10.4974 10.4974 10.5406 10.5406 10.6325 10.6325 10.7977 10.7977 11.2110 11.2110 11.2944 11.2944 11.5482 11.5482 11.6384 11.6384 11.7881 11.7881 12.0441 12.0441 12.1680 12.1680 13.3190 13.3190 13.3691 13.3691 14.2727 14.2727 14.3808 14.3808 15.0404 15.0404 15.0632 15.0632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3648 0.3234 ( 2379 PWs) bands (ev): -43.2708 -43.2708 -43.2426 -43.2426 -19.9954 -19.9954 -19.9370 -19.9370 -19.3623 -19.3623 -19.3192 -19.3192 -19.3000 -19.3000 -19.2530 -19.2530 8.2498 8.2498 9.9762 9.9762 10.6692 10.6692 10.7348 10.7348 10.8798 10.8798 11.0226 11.0226 11.2623 11.2623 11.4333 11.4333 11.4813 11.4813 11.7228 11.7228 11.8660 11.8660 12.0162 12.0162 13.6155 13.6155 13.9396 13.9396 14.3933 14.3933 14.4682 14.4682 14.8418 14.8418 14.9892 14.9892 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3648-0.4104 ( 2370 PWs) bands (ev): -43.2705 -43.2705 -43.2427 -43.2427 -19.9943 -19.9943 -19.9393 -19.9393 -19.3617 -19.3617 -19.3164 -19.3164 -19.3040 -19.3040 -19.2541 -19.2541 8.6766 8.6766 9.4553 9.4553 10.7788 10.7788 10.8217 10.8217 10.8533 10.8533 11.0730 11.0730 11.3317 11.3317 11.3844 11.3844 11.4588 11.4588 11.8008 11.8008 11.9236 11.9236 12.0650 12.0650 13.3825 13.3825 13.9456 13.9456 14.3039 14.3039 14.4192 14.4192 15.0366 15.0366 15.0621 15.0621 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3648-0.2270 ( 2375 PWs) bands (ev): -43.2751 -43.2751 -43.2381 -43.2381 -20.0104 -20.0104 -19.9261 -19.9261 -19.3867 -19.3867 -19.3214 -19.3214 -19.2980 -19.2980 -19.2252 -19.2252 7.8810 7.8810 10.2472 10.2472 10.6100 10.6100 10.7136 10.7136 10.7475 10.7475 11.2222 11.2222 11.3335 11.3335 11.5156 11.5156 11.8028 11.8028 11.8781 11.8781 12.0434 12.0434 12.3689 12.3689 12.9748 12.9748 13.2826 13.2826 14.2414 14.2414 14.2722 14.2722 15.0522 15.0522 15.2273 15.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5472-0.0653 ( 2366 PWs) bands (ev): -43.2613 -43.2613 -43.2204 -43.2204 -20.0467 -20.0467 -19.9762 -19.9762 -19.4131 -19.4131 -19.3770 -19.3770 -19.3594 -19.3594 -19.2001 -19.2001 8.8014 8.8014 10.7255 10.7255 10.7508 10.7508 10.8970 10.8970 11.0083 11.0083 11.1072 11.1072 11.2206 11.2206 11.7066 11.7066 11.7274 11.7274 12.0157 12.0157 12.0940 12.0940 12.2589 12.2589 12.5944 12.5944 12.8233 12.8233 14.0103 14.0103 14.0693 14.0693 14.8039 14.8039 14.8263 14.8263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5472 0.1182 ( 2378 PWs) bands (ev): -43.2592 -43.2592 -43.2226 -43.2226 -20.0408 -20.0408 -19.9787 -19.9787 -19.4105 -19.4105 -19.3689 -19.3689 -19.3596 -19.3596 -19.2127 -19.2127 8.8227 8.8227 10.6837 10.6837 10.7301 10.7301 10.7642 10.7642 10.9388 10.9388 11.1736 11.1736 11.3026 11.3026 11.4816 11.4816 11.6668 11.6668 11.8993 11.8993 12.0037 12.0037 12.2156 12.2156 12.7724 12.7724 13.2164 13.2164 14.0490 14.0490 14.1846 14.1846 14.6487 14.6487 15.3736 15.3736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5472 0.3017 ( 2390 PWs) bands (ev): -43.2547 -43.2547 -43.2271 -43.2271 -20.0283 -20.0283 -19.9872 -19.9872 -19.4050 -19.4050 -19.3730 -19.3730 -19.3375 -19.3375 -19.2414 -19.2414 9.2027 9.2027 10.4851 10.4851 10.6197 10.6197 10.7520 10.7520 10.7864 10.7864 11.1314 11.1314 11.3100 11.3100 11.3371 11.3371 11.6611 11.6611 11.7926 11.7926 11.8655 11.8655 12.2349 12.2349 13.1859 13.1859 13.7168 13.7168 14.1380 14.1380 14.3805 14.3805 14.5549 14.5549 15.6099 15.6099 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5472-0.4322 ( 2396 PWs) bands (ev): -43.2545 -43.2545 -43.2273 -43.2273 -20.0276 -20.0276 -19.9889 -19.9889 -19.4044 -19.4044 -19.3742 -19.3742 -19.3370 -19.3370 -19.2427 -19.2427 9.5954 9.5954 10.1150 10.1150 10.6652 10.6652 10.7568 10.7568 10.8174 10.8174 11.1723 11.1723 11.2342 11.2342 11.3453 11.3453 11.7353 11.7353 11.7935 11.7935 11.9302 11.9302 12.2541 12.2541 13.0258 13.0258 13.8659 13.8659 14.0136 14.0136 14.3513 14.3513 14.6859 14.6859 15.5657 15.5657 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 0.0532 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5472-0.2487 ( 2385 PWs) bands (ev): -43.2589 -43.2589 -43.2227 -43.2227 -20.0402 -20.0402 -19.9808 -19.9808 -19.4100 -19.4100 -19.3681 -19.3681 -19.3615 -19.3615 -19.2144 -19.2144 9.1394 9.1394 10.5510 10.5510 10.7483 10.7483 10.8621 10.8621 10.9379 10.9379 11.0185 11.0185 11.2512 11.2512 11.6476 11.6476 11.7620 11.7620 11.7918 11.7918 12.1197 12.1197 12.3262 12.3262 12.5233 12.5233 13.3250 13.3250 13.9968 13.9968 14.1552 14.1552 14.7682 14.7682 14.9893 14.9893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7296 0.0870 ( 2376 PWs) bands (ev): -43.2545 -43.2545 -43.2140 -43.2140 -20.0623 -20.0623 -20.0052 -20.0052 -19.4418 -19.4418 -19.3821 -19.3821 -19.3716 -19.3716 -19.1954 -19.1954 9.8936 9.8936 10.3924 10.3924 10.8390 10.8390 10.9417 10.9417 11.0247 11.0247 11.0588 11.0588 11.1751 11.1751 11.6823 11.6823 11.7764 11.7764 11.9108 11.9108 12.0799 12.0799 12.5012 12.5012 12.6423 12.6423 12.6760 12.6760 13.6567 13.6567 13.9419 13.9419 14.5732 14.5732 14.6391 14.6391 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7296 0.2705 ( 2401 PWs) bands (ev): -43.2523 -43.2523 -43.2163 -43.2163 -20.0570 -20.0570 -20.0076 -20.0076 -19.4388 -19.4388 -19.3879 -19.3879 -19.3586 -19.3586 -19.2086 -19.2086 9.8759 9.8759 10.4248 10.4248 10.7546 10.7546 10.7973 10.7973 10.8682 10.8682 11.1513 11.1513 11.2490 11.2490 11.4964 11.4964 11.7970 11.7970 11.8574 11.8574 12.2160 12.2160 12.4859 12.4859 12.7096 12.7096 12.9850 12.9850 13.5643 13.5643 14.1243 14.1243 14.5547 14.5547 15.1902 15.1902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7296 0.4539 ( 2384 PWs) bands (ev): -43.2479 -43.2479 -43.2208 -43.2208 -20.0458 -20.0458 -20.0135 -20.0135 -19.4320 -19.4320 -19.3977 -19.3977 -19.3310 -19.3310 -19.2364 -19.2364 9.8697 9.8697 10.4279 10.4279 10.4977 10.4977 10.7195 10.7195 10.7756 10.7756 11.1287 11.1287 11.3084 11.3084 11.3888 11.3888 11.7432 11.7432 11.9241 11.9241 12.1158 12.1158 12.9547 12.9547 12.9886 12.9886 13.2363 13.2363 13.4466 13.4466 14.2586 14.2586 14.6012 14.6012 15.7336 15.7336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 2376 PWs) bands (ev): -43.2964 -43.2964 -43.2612 -43.2612 -19.9867 -19.9867 -19.8792 -19.8792 -19.4055 -19.4055 -19.2569 -19.2569 -19.1791 -19.1791 -19.1601 -19.1601 6.6065 6.6065 9.5799 9.5799 10.0781 10.0781 10.4316 10.4316 10.5723 10.5723 11.4592 11.4592 11.5979 11.5979 11.6495 11.6495 11.8798 11.8798 12.0803 12.0803 12.2127 12.2127 12.4358 12.4358 13.3611 13.3611 13.7198 13.7198 13.9725 13.9725 14.3550 14.3550 14.5409 14.5409 15.8815 15.8815 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1835 ( 2387 PWs) bands (ev): -43.2944 -43.2944 -43.2632 -43.2632 -19.9811 -19.9811 -19.8886 -19.8886 -19.3953 -19.3953 -19.2696 -19.2696 -19.1775 -19.1775 -19.1599 -19.1599 6.9183 6.9183 9.6183 9.6183 10.1571 10.1571 10.4401 10.4401 10.5697 10.5697 11.3946 11.3946 11.6017 11.6017 11.6922 11.6922 11.7903 11.7903 12.0741 12.0741 12.1726 12.1726 12.5029 12.5029 12.7132 12.7132 13.7415 13.7415 13.8640 13.8640 14.2298 14.2298 14.7131 14.7131 15.6882 15.6882 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 0.9981 0.9981 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.3669 ( 2387 PWs) bands (ev): -43.2903 -43.2903 -43.2670 -43.2670 -19.9680 -19.9680 -19.9077 -19.9077 -19.3738 -19.3738 -19.2938 -19.2938 -19.1730 -19.1730 -19.1621 -19.1621 7.7585 7.7585 9.0277 9.0277 10.4055 10.4055 10.5167 10.5167 10.7648 10.7648 11.2585 11.2585 11.3767 11.3767 11.6302 11.6302 11.8023 11.8023 12.0257 12.0257 12.0978 12.0978 12.1837 12.1837 12.9023 12.9023 13.5249 13.5249 13.7758 13.7758 13.9238 13.9238 14.7541 14.7541 15.1097 15.1097 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 0.9769 0.9769 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1824-0.0218 ( 2379 PWs) bands (ev): -43.2898 -43.2898 -43.2549 -43.2549 -19.9914 -19.9914 -19.8907 -19.8907 -19.3994 -19.3994 -19.2588 -19.2588 -19.2191 -19.2191 -19.1971 -19.1971 6.9201 6.9201 9.8228 9.8228 10.2392 10.2392 10.5356 10.5356 10.6809 10.6809 11.3840 11.3840 11.5169 11.5169 11.6085 11.6085 11.8328 11.8328 11.9911 11.9911 12.2175 12.2175 12.3333 12.3333 13.3173 13.3173 13.5501 13.5501 14.0448 14.0448 14.3401 14.3401 14.5476 14.5476 15.4901 15.4901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1824 0.1617 ( 2370 PWs) bands (ev): -43.2878 -43.2878 -43.2568 -43.2568 -19.9859 -19.9859 -19.8983 -19.8983 -19.3898 -19.3898 -19.2702 -19.2702 -19.2183 -19.2183 -19.1952 -19.1952 7.1447 7.1447 9.8632 9.8632 10.2983 10.2983 10.5828 10.5828 10.6369 10.6369 11.2598 11.2598 11.5109 11.5109 11.5938 11.5938 11.7066 11.7066 11.9504 11.9504 12.1360 12.1360 12.5071 12.5071 12.7494 12.7494 13.9187 13.9187 14.0377 14.0377 14.2824 14.2824 14.4859 14.4859 15.3620 15.3620 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1824 0.3452 ( 2375 PWs) bands (ev): -43.2838 -43.2838 -43.2606 -43.2606 -19.9735 -19.9735 -19.9160 -19.9160 -19.3702 -19.3702 -19.2938 -19.2938 -19.2128 -19.2128 -19.1977 -19.1977 7.9058 7.9058 9.3839 9.3839 10.5176 10.5176 10.6675 10.6675 10.7202 10.7202 11.1826 11.1826 11.3614 11.3614 11.5630 11.5630 11.6417 11.6417 11.8945 11.8945 12.0093 12.0093 12.1155 12.1155 13.0991 13.0991 13.6891 13.6891 14.0034 14.0034 14.0548 14.0548 14.6812 14.6812 15.2189 15.2189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1824-0.3887 ( 2382 PWs) bands (ev): -43.2836 -43.2836 -43.2607 -43.2607 -19.9731 -19.9731 -19.9175 -19.9175 -19.3697 -19.3697 -19.2956 -19.2956 -19.2111 -19.2111 -19.1993 -19.1993 8.1366 8.1366 9.1433 9.1433 10.5937 10.5937 10.6566 10.6566 10.8421 10.8421 11.1825 11.1825 11.2727 11.2727 11.5904 11.5904 11.6637 11.6637 11.8993 11.8993 12.0069 12.0069 12.1865 12.1865 13.1327 13.1327 13.4373 13.4373 13.9202 13.9202 14.1792 14.1792 14.6624 14.6624 15.0424 15.0424 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1824-0.2052 ( 2386 PWs) bands (ev): -43.2876 -43.2876 -43.2569 -43.2569 -19.9859 -19.9859 -19.9002 -19.9002 -19.3897 -19.3897 -19.2727 -19.2727 -19.2170 -19.2170 -19.1965 -19.1965 7.2937 7.2937 9.8138 9.8138 10.3771 10.3771 10.5222 10.5222 10.6629 10.6629 11.3612 11.3612 11.4957 11.4957 11.6105 11.6105 11.8268 11.8268 11.9534 11.9534 12.0666 12.0666 12.5298 12.5298 12.7139 12.7139 13.5749 13.5749 13.9361 13.9361 14.4070 14.4070 14.5021 14.5021 15.4354 15.4354 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3648-0.0435 ( 2376 PWs) bands (ev): -43.2736 -43.2736 -43.2396 -43.2396 -20.0095 -20.0095 -19.9284 -19.9284 -19.3871 -19.3871 -19.3261 -19.3261 -19.2923 -19.2923 -19.2245 -19.2245 7.7970 7.7970 10.4288 10.4288 10.6234 10.6234 10.7152 10.7152 10.8837 10.8837 11.2250 11.2250 11.3476 11.3476 11.4999 11.4999 11.7370 11.7370 11.8471 11.8471 12.0261 12.0261 12.2419 12.2419 12.9938 12.9938 13.3485 13.3485 14.1772 14.1772 14.3104 14.3104 14.9888 14.9888 15.1290 15.1290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3648 0.1400 ( 2374 PWs) bands (ev): -43.2719 -43.2719 -43.2414 -43.2414 -20.0046 -20.0046 -19.9333 -19.9333 -19.3820 -19.3820 -19.3252 -19.3252 -19.2931 -19.2931 -19.2282 -19.2282 7.9142 7.9142 10.4040 10.4040 10.5441 10.5441 10.6925 10.6925 10.9554 10.9554 11.0728 11.0728 11.3216 11.3216 11.4483 11.4483 11.6262 11.6262 11.8191 11.8191 12.0402 12.0402 12.4489 12.4489 12.6951 12.6951 13.7644 13.7644 14.2806 14.2806 14.3748 14.3748 14.6572 14.6572 15.0461 15.0461 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 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3648 0.3234 ( 2371 PWs) bands (ev): -43.2680 -43.2680 -43.2451 -43.2451 -19.9937 -19.9937 -19.9466 -19.9466 -19.3725 -19.3725 -19.3331 -19.3331 -19.2827 -19.2827 -19.2410 -19.2410 8.5081 8.5081 9.9813 9.9813 10.5826 10.5826 10.6828 10.6828 10.9351 10.9351 11.1036 11.1036 11.2899 11.2899 11.4934 11.4934 11.6012 11.6012 11.7554 11.7554 11.9244 11.9244 12.0592 12.0592 13.1364 13.1364 14.0089 14.0089 14.2461 14.2461 14.4668 14.4668 14.5992 14.5992 15.0603 15.0603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3648-0.4104 ( 2379 PWs) bands (ev): -43.2677 -43.2677 -43.2453 -43.2453 -19.9931 -19.9931 -19.9486 -19.9486 -19.3719 -19.3719 -19.3357 -19.3357 -19.2813 -19.2813 -19.2425 -19.2425 8.8904 8.8904 9.6056 9.6056 10.6894 10.6894 10.8313 10.8313 10.9329 10.9329 11.0252 11.0252 11.3397 11.3397 11.4994 11.4994 11.5858 11.5858 11.7601 11.7601 11.9244 11.9244 12.1119 12.1119 13.0852 13.0852 13.7576 13.7576 14.3233 14.3233 14.4392 14.4392 14.7478 14.7478 15.1274 15.1274 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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3648-0.2270 ( 2381 PWs) bands (ev): -43.2715 -43.2715 -43.2416 -43.2416 -20.0043 -20.0043 -19.9358 -19.9358 -19.3820 -19.3820 -19.3270 -19.3270 -19.2931 -19.2931 -19.2296 -19.2296 8.1804 8.1804 10.3153 10.3153 10.6342 10.6342 10.7787 10.7787 10.8446 10.8446 11.1835 11.1835 11.3703 11.3703 11.4525 11.4525 11.7156 11.7156 11.8383 11.8383 11.9994 11.9994 12.4455 12.4455 12.6313 12.6313 13.4670 13.4670 14.1512 14.1512 14.3668 14.3668 15.0336 15.0336 15.0836 15.0836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5472-0.0653 ( 2379 PWs) bands (ev): -43.2574 -43.2574 -43.2242 -43.2242 -20.0393 -20.0393 -19.9820 -19.9820 -19.4114 -19.4114 -19.3866 -19.3866 -19.3400 -19.3400 -19.2151 -19.2151 9.0154 9.0154 10.6455 10.6455 10.7909 10.7909 10.9140 10.9140 10.9837 10.9837 11.1908 11.1908 11.3048 11.3048 11.4982 11.4982 11.7498 11.7498 11.8178 11.8178 11.9976 11.9976 12.2678 12.2678 12.5490 12.5490 13.2333 13.2333 13.9525 13.9525 14.1072 14.1072 14.7056 14.7056 15.2010 15.2010 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5472 0.1182 ( 2380 PWs) bands (ev): -43.2557 -43.2557 -43.2261 -43.2261 -20.0354 -20.0354 -19.9848 -19.9848 -19.4152 -19.4152 -19.3861 -19.3861 -19.3296 -19.3296 -19.2210 -19.2210 8.9986 8.9986 10.4654 10.4654 10.7025 10.7025 10.8026 10.8026 10.9191 10.9191 11.0234 11.0234 11.3497 11.3497 11.4198 11.4198 11.8265 11.8265 11.9626 11.9626 12.0254 12.0254 12.4118 12.4118 12.6597 12.6597 13.4326 13.4326 13.9563 13.9563 14.2992 14.2992 14.8726 14.8726 15.3082 15.3082 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5472 0.3017 ( 2378 PWs) bands (ev): -43.2520 -43.2520 -43.2297 -43.2297 -20.0266 -20.0266 -19.9931 -19.9931 -19.4158 -19.4158 -19.3950 -19.3950 -19.3037 -19.3037 -19.2376 -19.2376 9.2657 9.2657 10.2248 10.2248 10.4626 10.4626 10.5491 10.5491 10.9133 10.9133 11.1179 11.1179 11.2779 11.2779 11.5360 11.5360 11.7708 11.7708 11.9884 11.9884 12.0971 12.0971 12.3246 12.3246 13.2500 13.2500 13.8881 13.8881 14.0752 14.0752 14.4261 14.4261 14.6736 14.6736 15.2562 15.2562 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 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5472-0.4322 ( 2386 PWs) bands (ev): -43.2518 -43.2518 -43.2298 -43.2298 -20.0261 -20.0261 -19.9945 -19.9945 -19.4148 -19.4148 -19.3972 -19.3972 -19.3029 -19.3029 -19.2388 -19.2388 9.5627 9.5627 10.0013 10.0013 10.5447 10.5447 10.5961 10.5961 10.9221 10.9221 11.1251 11.1251 11.2858 11.2858 11.5524 11.5524 11.7695 11.7695 11.9975 11.9975 12.0833 12.0833 12.2727 12.2727 13.2381 13.2381 13.8623 13.8623 14.0890 14.0890 14.3210 14.3210 14.8389 14.8389 15.2065 15.2065 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 0.0683 0.0683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5472-0.2487 ( 2388 PWs) bands (ev): -43.2554 -43.2554 -43.2262 -43.2262 -20.0350 -20.0350 -19.9866 -19.9866 -19.4147 -19.4147 -19.3883 -19.3883 -19.3290 -19.3290 -19.2223 -19.2223 9.2774 9.2774 10.3906 10.3906 10.7593 10.7593 10.8483 10.8483 10.9565 10.9565 11.0104 11.0104 11.3569 11.3569 11.5104 11.5104 11.8407 11.8407 11.9684 11.9684 12.0796 12.0796 12.2578 12.2578 12.6093 12.6093 13.4716 13.4716 13.9135 13.9135 14.2264 14.2264 14.8031 14.8031 15.1705 15.1705 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7296 0.0870 ( 2388 PWs) bands (ev): -43.2507 -43.2507 -43.2179 -43.2179 -20.0558 -20.0558 -20.0091 -20.0091 -19.4394 -19.4394 -19.4017 -19.4017 -19.3425 -19.3425 -19.2102 -19.2102 9.9143 9.9143 10.4319 10.4319 10.6517 10.6517 10.8891 10.8891 10.9661 10.9661 11.2190 11.2190 11.2948 11.2948 11.6799 11.6799 11.7180 11.7180 11.9470 11.9470 12.2346 12.2346 12.2772 12.2772 12.6489 12.6489 12.9103 12.9103 13.5112 13.5112 14.1090 14.1090 14.4008 14.4008 15.2911 15.2911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7296 0.2705 ( 2387 PWs) bands (ev): -43.2489 -43.2489 -43.2197 -43.2197 -20.0521 -20.0521 -20.0118 -20.0118 -19.4409 -19.4409 -19.4064 -19.4064 -19.3293 -19.3293 -19.2170 -19.2170 9.8129 9.8129 10.2838 10.2838 10.6843 10.6843 10.7864 10.7864 10.9011 10.9011 10.9849 10.9849 11.3586 11.3586 11.4527 11.4527 11.8728 11.8728 12.1425 12.1425 12.2356 12.2356 12.7187 12.7187 12.7833 12.7833 13.0460 13.0460 13.4491 13.4491 14.2503 14.2503 14.8882 14.8882 15.1823 15.1823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7296 0.4539 ( 2389 PWs) bands (ev): -43.2453 -43.2453 -43.2234 -43.2234 -20.0443 -20.0443 -20.0179 -20.0179 -19.4397 -19.4397 -19.4178 -19.4178 -19.3018 -19.3018 -19.2339 -19.2339 9.6873 9.6873 10.2366 10.2366 10.3547 10.3547 10.4620 10.4620 10.9371 10.9371 11.0842 11.0842 11.2354 11.2354 11.5247 11.5247 11.8032 11.8032 12.0449 12.0449 12.7150 12.7150 13.1133 13.1133 13.2257 13.2257 13.3247 13.3247 13.6065 13.6065 14.2767 14.2767 14.8172 14.8172 15.2873 15.2873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 2370 PWs) bands (ev): -43.2853 -43.2853 -43.2718 -43.2718 -19.9570 -19.9570 -19.9161 -19.9161 -19.3620 -19.3620 -19.3061 -19.3061 -19.1735 -19.1735 -19.1669 -19.1669 7.6750 7.6750 8.9868 8.9868 10.2400 10.2400 10.5943 10.5943 10.9953 10.9953 11.0362 11.0362 11.6525 11.6525 11.7126 11.7126 11.7997 11.7997 11.8854 11.8854 12.1547 12.1547 12.2234 12.2234 13.1185 13.1185 13.4591 13.4591 14.3205 14.3205 14.3706 14.3706 14.4769 14.4769 15.0185 15.0185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1835 ( 2389 PWs) bands (ev): -43.2844 -43.2844 -43.2725 -43.2725 -19.9588 -19.9588 -19.9236 -19.9236 -19.3587 -19.3587 -19.3123 -19.3123 -19.1696 -19.1696 -19.1622 -19.1622 7.9566 7.9566 9.2092 9.2092 10.2426 10.2426 10.5402 10.5402 10.9401 10.9401 11.1116 11.1116 11.6321 11.6321 11.7149 11.7149 11.8055 11.8055 11.9255 11.9255 12.1566 12.1566 12.2259 12.2259 12.8048 12.8048 13.3415 13.3415 13.8631 13.8631 14.0615 14.0615 14.7803 14.7803 15.0358 15.0358 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 0.0646 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.3669 ( 2398 PWs) bands (ev): -43.2828 -43.2828 -43.2739 -43.2739 -19.9600 -19.9600 -19.9372 -19.9372 -19.3518 -19.3518 -19.3230 -19.3230 -19.1616 -19.1616 -19.1570 -19.1570 8.6807 8.6807 9.5231 9.5231 10.1018 10.1018 10.4431 10.4431 10.9888 10.9888 11.1697 11.1697 11.4003 11.4003 11.7382 11.7382 11.8175 11.8175 11.8520 11.8520 12.1433 12.1433 12.2240 12.2240 12.6045 12.6045 12.9470 12.9470 13.6178 13.6178 13.6922 13.6922 14.8172 14.8172 14.8541 14.8541 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1824-0.0218 ( 2382 PWs) bands (ev): -43.2787 -43.2787 -43.2654 -43.2654 -19.9630 -19.9630 -19.9248 -19.9248 -19.3578 -19.3578 -19.3047 -19.3047 -19.2135 -19.2135 -19.2050 -19.2050 7.9562 7.9562 9.2461 9.2461 10.3856 10.3856 10.7351 10.7351 11.0011 11.0011 11.1111 11.1111 11.5291 11.5291 11.5592 11.5592 11.7285 11.7285 11.7713 11.7713 12.0121 12.0121 12.1871 12.1871 13.3008 13.3008 13.5205 13.5205 14.2556 14.2556 14.4287 14.4287 14.6137 14.6137 15.0410 15.0410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1824 0.1617 ( 2385 PWs) bands (ev): -43.2780 -43.2780 -43.2661 -43.2661 -19.9643 -19.9643 -19.9308 -19.9308 -19.3563 -19.3563 -19.3127 -19.3127 -19.2078 -19.2078 -19.1976 -19.1976 8.1489 8.1489 9.3751 9.3751 10.3855 10.3855 10.6975 10.6975 10.9345 10.9345 11.1193 11.1193 11.4580 11.4580 11.5374 11.5374 11.7191 11.7191 11.8690 11.8690 12.0395 12.0395 12.1925 12.1925 13.0001 13.0001 13.5146 13.5146 14.0216 14.0216 14.1481 14.1481 14.6227 14.6227 15.1713 15.1713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1824 0.3452 ( 2387 PWs) bands (ev): -43.2764 -43.2764 -43.2675 -43.2675 -19.9651 -19.9651 -19.9433 -19.9433 -19.3529 -19.3529 -19.3261 -19.3261 -19.1969 -19.1969 -19.1896 -19.1896 8.7932 8.7932 9.6678 9.6678 10.2585 10.2585 10.5352 10.5352 11.0025 11.0025 11.1946 11.1946 11.3077 11.3077 11.5474 11.5474 11.7701 11.7701 11.9538 11.9538 12.0222 12.0222 12.0756 12.0756 12.6480 12.6480 13.0799 13.0799 13.8456 13.8456 13.9165 13.9165 14.7756 14.7756 15.0570 15.0570 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 0.1998 0.1998 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1824-0.3887 ( 2404 PWs) bands (ev): -43.2763 -43.2763 -43.2675 -43.2675 -19.9655 -19.9655 -19.9443 -19.9443 -19.3532 -19.3532 -19.3270 -19.3270 -19.1970 -19.1970 -19.1897 -19.1897 8.9733 8.9733 9.6595 9.6595 10.2548 10.2548 10.5506 10.5506 11.0178 11.0178 11.1918 11.1918 11.3117 11.3117 11.6600 11.6600 11.8061 11.8061 11.8496 11.8496 11.9689 11.9689 12.1164 12.1164 12.6138 12.6138 12.9703 12.9703 13.8175 13.8175 13.9568 13.9568 14.7520 14.7520 14.9658 14.9658 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 0.6647 0.6647 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1824-0.2052 ( 2387 PWs) bands (ev): -43.2778 -43.2778 -43.2661 -43.2661 -19.9648 -19.9648 -19.9321 -19.9321 -19.3567 -19.3567 -19.3139 -19.3139 -19.2081 -19.2081 -19.1974 -19.1974 8.2866 8.2866 9.4955 9.4955 10.3925 10.3925 10.6174 10.6174 10.9983 10.9983 11.1772 11.1772 11.4740 11.4740 11.6109 11.6109 11.7864 11.7864 11.8662 11.8662 12.0118 12.0118 12.1741 12.1741 12.8425 12.8425 13.3097 13.3097 13.9515 13.9515 14.2621 14.2621 14.7029 14.7029 15.0638 15.0638 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3648-0.0435 ( 2382 PWs) bands (ev): -43.2630 -43.2630 -43.2500 -43.2500 -19.9851 -19.9851 -19.9541 -19.9541 -19.3595 -19.3595 -19.3351 -19.3351 -19.2846 -19.2846 -19.2567 -19.2567 8.7076 8.7076 9.8976 9.8976 10.7028 10.7028 10.9129 10.9129 11.0100 11.0100 11.1995 11.1995 11.3107 11.3107 11.4036 11.4036 11.5054 11.5054 11.6438 11.6438 11.8048 11.8048 12.0498 12.0498 13.4281 13.4281 13.7026 13.7026 14.2704 14.2704 14.3730 14.3730 14.7867 14.7867 15.0982 15.0982 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3648 0.1400 ( 2384 PWs) bands (ev): -43.2623 -43.2623 -43.2507 -43.2507 -19.9856 -19.9856 -19.9582 -19.9582 -19.3671 -19.3671 -19.3444 -19.3444 -19.2724 -19.2724 -19.2454 -19.2454 8.7677 8.7677 9.8324 9.8324 10.5690 10.5690 10.6565 10.6565 11.0936 11.0936 11.2022 11.2022 11.3611 11.3611 11.4485 11.4485 11.5891 11.5891 11.6401 11.6401 11.8908 11.8908 12.1405 12.1405 13.2187 13.2187 13.7830 13.7830 14.3665 14.3665 14.3856 14.3856 14.5228 14.5228 15.0061 15.0061 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 0.9615 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3648 0.3234 ( 2381 PWs) bands (ev): -43.2608 -43.2608 -43.2520 -43.2520 -19.9857 -19.9857 -19.9676 -19.9676 -19.3756 -19.3756 -19.3602 -19.3602 -19.2510 -19.2510 -19.2346 -19.2346 9.1827 9.1827 9.8811 9.8811 10.3306 10.3306 10.4599 10.4599 11.1109 11.1109 11.3066 11.3066 11.4027 11.4027 11.5197 11.5197 11.5780 11.5780 11.7507 11.7507 12.0363 12.0363 12.4555 12.4555 12.6636 12.6636 13.3431 13.3431 14.3928 14.3928 14.4349 14.4349 14.7724 14.7724 15.2010 15.2010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3648-0.4104 ( 2387 PWs) bands (ev): -43.2606 -43.2606 -43.2521 -43.2521 -19.9859 -19.9859 -19.9688 -19.9688 -19.3763 -19.3763 -19.3614 -19.3614 -19.2508 -19.2508 -19.2348 -19.2348 9.4431 9.4431 9.8769 9.8769 10.3475 10.3475 10.4885 10.4885 11.1848 11.1848 11.2807 11.2807 11.4104 11.4104 11.5923 11.5923 11.6602 11.6602 11.7104 11.7104 11.9803 11.9803 12.4268 12.4268 12.5586 12.5586 13.1997 13.1997 14.3294 14.3294 14.4964 14.4964 14.7523 14.7523 15.1919 15.1919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3648-0.2270 ( 2383 PWs) bands (ev): -43.2621 -43.2621 -43.2506 -43.2506 -19.9861 -19.9861 -19.9599 -19.9599 -19.3687 -19.3687 -19.3461 -19.3461 -19.2723 -19.2723 -19.2450 -19.2450 9.0001 9.0001 10.0324 10.0324 10.6198 10.6198 10.6567 10.6567 11.1277 11.1277 11.2254 11.2254 11.3750 11.3750 11.4900 11.4900 11.6628 11.6628 11.7290 11.7290 11.8123 11.8123 12.0926 12.0926 12.9868 12.9868 13.4441 13.4441 14.2275 14.2275 14.4468 14.4468 14.8001 14.8001 15.0034 15.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5472-0.0653 ( 2380 PWs) bands (ev): -43.2471 -43.2471 -43.2344 -43.2344 -20.0202 -20.0202 -19.9981 -19.9981 -19.4063 -19.4063 -19.3975 -19.3975 -19.3007 -19.3007 -19.2536 -19.2536 9.5989 9.5989 10.3658 10.3658 10.7769 10.7769 10.8314 10.8314 10.9607 10.9607 11.1188 11.1188 11.2697 11.2697 11.4874 11.4874 11.5695 11.5695 11.8023 11.8023 11.9740 11.9740 12.0343 12.0343 13.2292 13.2292 13.7038 13.7038 13.9665 13.9665 14.0565 14.0565 14.6112 14.6112 15.1280 15.1280 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5472 0.1182 ( 2377 PWs) bands (ev): -43.2465 -43.2465 -43.2352 -43.2352 -20.0203 -20.0203 -20.0007 -20.0007 -19.4155 -19.4155 -19.4040 -19.4040 -19.2862 -19.2862 -19.2466 -19.2466 9.4684 9.4684 10.0871 10.0871 10.4666 10.4666 10.6290 10.6290 11.0360 11.0360 11.1265 11.1265 11.2756 11.2756 11.4475 11.4475 11.7656 11.7656 12.0336 12.0336 12.1219 12.1219 12.2149 12.2149 13.3385 13.3385 13.8071 13.8071 14.0489 14.0489 14.4556 14.4556 14.7838 14.7838 15.1021 15.1021 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 0.8096 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5472 0.3017 ( 2384 PWs) bands (ev): -43.2451 -43.2451 -43.2365 -43.2365 -20.0199 -20.0199 -20.0069 -20.0069 -19.4256 -19.4256 -19.4173 -19.4173 -19.2625 -19.2625 -19.2398 -19.2398 9.4857 9.4857 9.8792 9.8792 10.1866 10.1866 10.3203 10.3203 11.0249 11.0249 11.1674 11.1674 11.2668 11.2668 11.4743 11.4743 12.0706 12.0706 12.1459 12.1459 12.3937 12.3937 12.6837 12.6837 13.4452 13.4452 13.8358 13.8358 14.4020 14.4020 14.7870 14.7870 14.9084 14.9084 14.9969 14.9969 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 0.3396 0.3396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5472-0.4322 ( 2387 PWs) bands (ev): -43.2450 -43.2450 -43.2366 -43.2366 -20.0199 -20.0199 -20.0077 -20.0077 -19.4258 -19.4258 -19.4186 -19.4186 -19.2622 -19.2622 -19.2401 -19.2401 9.6437 9.6437 9.8708 9.8708 10.2412 10.2412 10.2961 10.2961 11.0472 11.0472 11.1993 11.1993 11.3466 11.3466 11.4653 11.4653 11.9833 11.9833 12.1770 12.1770 12.5576 12.5576 12.6129 12.6129 13.3719 13.3719 13.7772 13.7772 14.4245 14.4245 14.6577 14.6577 14.7574 14.7574 15.0869 15.0869 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 0.9745 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5472-0.2487 ( 2392 PWs) bands (ev): -43.2463 -43.2463 -43.2352 -43.2352 -20.0207 -20.0207 -20.0019 -20.0019 -19.4165 -19.4165 -19.4056 -19.4056 -19.2859 -19.2859 -19.2468 -19.2468 9.6686 9.6686 10.1895 10.1895 10.4929 10.4929 10.5781 10.5781 11.0786 11.0786 11.1690 11.1690 11.4724 11.4724 11.5620 11.5620 11.6497 11.6497 11.9064 11.9064 12.2009 12.2009 12.3418 12.3418 13.1047 13.1047 13.7560 13.7560 13.9893 13.9893 14.2167 14.2167 14.6228 14.6228 15.0139 15.0139 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7296 0.0870 ( 2368 PWs) bands (ev): -43.2405 -43.2405 -43.2280 -43.2280 -20.0392 -20.0392 -20.0210 -20.0210 -19.4319 -19.4319 -19.4193 -19.4193 -19.2979 -19.2979 -19.2490 -19.2490 10.0694 10.0694 10.3720 10.3720 10.5864 10.5864 10.7068 10.7068 10.9402 10.9402 11.1412 11.1412 11.4073 11.4073 11.5306 11.5306 11.6113 11.6113 11.7903 11.7903 12.5140 12.5140 12.7260 12.7260 13.1428 13.1428 13.1684 13.1684 13.3516 13.3516 13.9043 13.9043 14.4662 14.4662 15.1470 15.1470 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7296 0.2705 ( 2371 PWs) bands (ev): -43.2398 -43.2398 -43.2287 -43.2287 -20.0392 -20.0392 -20.0236 -20.0236 -19.4394 -19.4394 -19.4270 -19.4270 -19.2839 -19.2839 -19.2431 -19.2431 9.8390 9.8390 10.0977 10.0977 10.4446 10.4446 10.5044 10.5044 11.0042 11.0042 11.0830 11.0830 11.3470 11.3470 11.4845 11.4845 11.7593 11.7593 12.0867 12.0867 12.9407 12.9407 13.0458 13.0458 13.1790 13.1790 13.3144 13.3144 13.5002 13.5002 14.3098 14.3098 14.5508 14.5508 15.0720 15.0720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7296 0.4539 ( 2382 PWs) bands (ev): -43.2385 -43.2385 -43.2301 -43.2301 -20.0386 -20.0386 -20.0283 -20.0283 -19.4478 -19.4478 -19.4401 -19.4401 -19.2609 -19.2609 -19.2374 -19.2374 9.5914 9.5914 9.8469 9.8469 10.1388 10.1388 10.2448 10.2448 10.9819 10.9819 11.1077 11.1077 11.2025 11.2025 11.3861 11.3861 12.1634 12.1634 12.3798 12.3798 13.1439 13.1439 13.3067 13.3067 13.6426 13.6426 13.8149 13.8149 14.1813 14.1813 14.6278 14.6278 14.8930 14.8930 14.9789 14.9789 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 0.7056 0.7056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8268 ev ! total energy = -440.70799205 Ry Harris-Foulkes estimate = -440.70799205 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.22161805 Ry hartree contribution = 89.54213002 Ry xc contribution = -120.47743628 Ry ewald contribution = -307.55087314 Ry smearing contrib. (-TS) = -0.00019460 Ry convergence has been achieved in 15 iterations Writing output data file TiNi.save init_run : 9.15s CPU 26.16s WALL ( 1 calls) electrons : 193.49s CPU 198.12s WALL ( 1 calls) Called by init_run: wfcinit : 4.41s CPU 5.34s WALL ( 1 calls) potinit : 0.81s CPU 3.03s WALL ( 1 calls) Called by electrons: c_bands : 164.24s CPU 165.83s WALL ( 15 calls) sum_band : 22.96s CPU 23.99s WALL ( 15 calls) v_of_rho : 0.54s CPU 1.55s WALL ( 16 calls) v_h : 0.02s CPU 0.14s WALL ( 16 calls) v_xc : 0.52s CPU 1.00s WALL ( 16 calls) newd : 5.44s CPU 6.04s WALL ( 16 calls) mix_rho : 0.53s CPU 1.56s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.39s WALL ( 1953 calls) cegterg : 158.20s CPU 159.53s WALL ( 945 calls) Called by sum_band: sum_band:bec : 3.52s CPU 3.87s WALL ( 945 calls) addusdens : 2.24s CPU 2.25s WALL ( 15 calls) Called by *egterg: h_psi : 72.03s CPU 74.48s WALL ( 3954 calls) s_psi : 11.70s CPU 11.79s WALL ( 3954 calls) g_psi : 0.14s CPU 0.13s WALL ( 2946 calls) cdiaghg : 48.72s CPU 48.31s WALL ( 3891 calls) cegterg:over : 12.33s CPU 11.52s WALL ( 2946 calls) cegterg:upda : 1.21s CPU 2.23s WALL ( 2946 calls) cegterg:last : 0.69s CPU 1.02s WALL ( 946 calls) Called by h_psi: h_psi:vloc : 51.07s CPU 52.91s WALL ( 3954 calls) h_psi:vnl : 20.89s CPU 21.37s WALL ( 3954 calls) add_vuspsi : 7.38s CPU 8.81s WALL ( 3954 calls) General routines calbec : 18.39s CPU 17.09s WALL ( 4899 calls) fft : 1.27s CPU 3.35s WALL ( 480 calls) ffts : 0.05s CPU 0.04s WALL ( 124 calls) fftw : 55.09s CPU 58.71s WALL ( 606744 calls) interpolate : 0.23s CPU 0.40s WALL ( 124 calls) Parallel routines fft_scatter : 33.69s CPU 41.28s WALL ( 607348 calls) PWSCF : 3m32.01s CPU 4m31.46s WALL This run was terminated on: 2:44:36 22May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=