Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:33:34 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 174 75 22 7462 2119 338 Max 175 76 23 7465 2142 341 Sum 6273 2721 797 268669 76663 12187 bravais-lattice index = 14 lattice parameter (alat) = 16.9606 a.u. unit-cell volume = 1251.1848 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.960556 celldm(2)= 1.000000 celldm(3)= 0.509630 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.864166 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.864166 0.503207 0.000000 ) a(3) = ( 0.000000 0.000000 0.509630 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.717319 -0.000000 ) b(2) = ( 0.000000 1.987256 -0.000000 ) b(3) = ( 0.000000 0.000000 1.962208 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2548150 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2548150 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3924416), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7848833), wk = 0.0160000 k( 4) = ( 0.0000000 0.3974511 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.3974511 0.3924416), wk = 0.0320000 k( 6) = ( 0.0000000 0.3974511 0.7848833), wk = 0.0320000 k( 7) = ( 0.0000000 0.7949022 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.7949022 0.3924416), wk = 0.0320000 k( 9) = ( 0.0000000 0.7949022 0.7848833), wk = 0.0320000 k( 10) = ( 0.2000000 0.3434638 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.3434638 0.3924416), wk = 0.0320000 k( 12) = ( 0.2000000 0.3434638 0.7848833), wk = 0.0320000 k( 13) = ( 0.2000000 0.7409149 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.7409149 0.3924416), wk = 0.0320000 k( 15) = ( 0.2000000 0.7409149 0.7848833), wk = 0.0320000 k( 16) = ( 0.2000000 1.1383660 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 1.1383660 0.3924416), wk = 0.0320000 k( 18) = ( 0.2000000 1.1383660 0.7848833), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4514384 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4514384 0.3924416), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4514384 0.7848833), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0539873 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0539873 0.3924416), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0539873 0.7848833), wk = 0.0320000 k( 25) = ( 0.4000000 0.6869276 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.6869276 0.3924416), wk = 0.0320000 k( 27) = ( 0.4000000 0.6869276 0.7848833), wk = 0.0320000 k( 28) = ( 0.4000000 1.0843787 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 1.0843787 0.3924416), wk = 0.0320000 k( 30) = ( 0.4000000 1.0843787 0.7848833), wk = 0.0320000 k( 31) = ( 0.4000000 1.4818298 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 1.4818298 0.3924416), wk = 0.0320000 k( 33) = ( 0.4000000 1.4818298 0.7848833), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1079746 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1079746 0.3924416), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1079746 0.7848833), wk = 0.0320000 k( 37) = ( 0.4000000 0.2894765 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.2894765 0.3924416), wk = 0.0320000 k( 39) = ( 0.4000000 0.2894765 0.7848833), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 268669 G-vectors FFT dimensions: ( 128, 128, 72) Smooth grid: 76663 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 546, 92) NL pseudopotentials 0.81 Mb ( 273, 194) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.06 Mb ( 7464) G-vector shells 0.03 Mb ( 3770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.07 Mb ( 546, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 194, 2, 92) Arrays for rho mixing 4.00 Mb ( 32768, 8) Initial potential from superposition of free atoms starting charge 75.96425, renormalised to 76.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 105.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 1.6 total cpu time spent up to now is 56.0 secs total energy = -726.41691665 Ry Harris-Foulkes estimate = -726.96972005 Ry estimated scf accuracy < 0.66133158 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 4.8 total cpu time spent up to now is 88.5 secs total energy = -724.54063079 Ry Harris-Foulkes estimate = -728.39848598 Ry estimated scf accuracy < 20.61563284 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 4.0 total cpu time spent up to now is 120.4 secs total energy = -726.81167237 Ry Harris-Foulkes estimate = -726.91518542 Ry estimated scf accuracy < 0.54832266 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.7 total cpu time spent up to now is 139.6 secs total energy = -726.85388964 Ry Harris-Foulkes estimate = -726.86753662 Ry estimated scf accuracy < 0.05673472 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 2.7 total cpu time spent up to now is 160.2 secs total energy = -726.85552876 Ry Harris-Foulkes estimate = -726.85852802 Ry estimated scf accuracy < 0.01102494 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 3.4 total cpu time spent up to now is 183.0 secs total energy = -726.85708139 Ry Harris-Foulkes estimate = -726.85710493 Ry estimated scf accuracy < 0.00011064 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 4.1 total cpu time spent up to now is 212.8 secs total energy = -726.85711937 Ry Harris-Foulkes estimate = -726.85713279 Ry estimated scf accuracy < 0.00007824 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 234.3 secs total energy = -726.85712568 Ry Harris-Foulkes estimate = -726.85712710 Ry estimated scf accuracy < 0.00000503 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 257.3 secs total energy = -726.85712635 Ry Harris-Foulkes estimate = -726.85712646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 281.7 secs total energy = -726.85712643 Ry Harris-Foulkes estimate = -726.85712644 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.4 total cpu time spent up to now is 304.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9603 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8199 -42.8199 -42.8185 -42.8185 -38.3688 -38.3688 -38.3665 -38.3665 -38.3391 -38.3391 -38.3367 -38.3367 -16.5745 -16.5745 -16.5479 -16.5479 -3.5075 -3.5075 -3.2332 -3.2332 -2.1304 -2.1304 -1.5698 -1.5698 -1.2925 -1.2925 -1.2291 -1.2291 -1.1905 -1.1905 -0.0924 -0.0924 0.7676 0.7676 1.9792 1.9792 5.5467 5.5467 5.5881 5.5881 5.9963 5.9963 6.2718 6.2718 7.1159 7.1159 7.1941 7.1941 7.2415 7.2415 7.3615 7.3615 7.4347 7.4347 7.8871 7.8871 8.0495 8.0495 8.5115 8.5115 9.1370 9.1370 9.2722 9.2722 9.3160 9.3160 9.6543 9.6543 10.7436 10.7436 11.3754 11.3754 11.7297 11.7297 11.9629 11.9629 12.3902 12.3902 12.9133 12.9133 13.0528 13.0528 13.4280 13.4280 13.9232 13.9232 14.1593 14.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9304 0.9304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3924 ( 9573 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3688 -38.3688 -38.3669 -38.3669 -38.3388 -38.3388 -38.3369 -38.3369 -16.5673 -16.5673 -16.5458 -16.5458 -3.4737 -3.4737 -3.2829 -3.2829 -2.0671 -2.0671 -1.6802 -1.6802 -1.3518 -1.3518 -1.2680 -1.2680 -0.8629 -0.8629 -0.0730 -0.0730 0.6051 0.6051 1.7219 1.7219 5.5045 5.5045 5.6864 5.6864 6.2129 6.2129 6.3513 6.3513 6.5961 6.5961 6.9744 6.9744 7.0638 7.0638 7.3890 7.3890 7.5252 7.5252 7.9180 7.9180 8.5381 8.5381 8.7170 8.7170 9.1053 9.1053 9.1851 9.1851 9.3304 9.3304 10.0431 10.0431 10.1936 10.1936 11.3132 11.3132 11.4451 11.4451 11.7929 11.7929 11.9315 11.9315 12.4339 12.4339 12.8629 12.8629 13.0391 13.0391 13.7126 13.7126 13.8693 13.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7849 ( 9577 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3677 -38.3677 -38.3382 -38.3382 -38.3375 -38.3375 -16.5531 -16.5531 -16.5448 -16.5448 -3.4273 -3.4273 -3.3733 -3.3733 -1.8897 -1.8897 -1.7717 -1.7717 -1.4363 -1.4363 -1.3401 -1.3401 -0.2431 -0.2431 0.0841 0.0841 0.2460 0.2460 0.9328 0.9328 5.9629 5.9629 6.0115 6.0115 6.4127 6.4127 6.4716 6.4716 6.5082 6.5082 6.7438 6.7438 6.8172 6.8172 7.6085 7.6085 7.6186 7.6186 7.8128 7.8128 7.9108 7.9108 8.0757 8.0757 8.9751 8.9751 9.0302 9.0302 9.4124 9.4124 9.6350 9.6350 10.8393 10.8393 11.0361 11.0361 11.1406 11.1406 11.2444 11.2444 11.8522 11.8522 12.4202 12.4202 13.3330 13.3330 13.8521 13.8521 13.9393 13.9393 14.2692 14.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3975-0.0000 ( 9588 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3686 -38.3686 -38.3668 -38.3668 -38.3389 -38.3389 -38.3370 -38.3370 -16.5699 -16.5699 -16.5446 -16.5446 -3.4672 -3.4672 -3.3144 -3.3144 -2.0603 -2.0603 -1.8777 -1.8777 -1.3041 -1.3041 -1.2250 -1.2250 -0.7483 -0.7483 -0.2105 -0.2105 0.6005 0.6005 2.0849 2.0849 5.6389 5.6389 5.6856 5.6856 6.2439 6.2439 6.3272 6.3272 6.8927 6.8927 7.0435 7.0435 7.1468 7.1468 7.3260 7.3260 7.6054 7.6054 7.8916 7.8916 8.1029 8.1029 8.3451 8.3451 8.5744 8.5744 9.2713 9.2713 9.7249 9.7249 9.7890 9.7890 10.2327 10.2327 10.6300 10.6300 11.3461 11.3461 11.3886 11.3886 11.9454 11.9454 13.3594 13.3594 13.4539 13.4539 13.7628 13.7628 14.1667 14.1667 14.3114 14.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3975 0.3924 ( 9577 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8197 -42.8197 -42.8188 -42.8188 -38.3686 -38.3686 -38.3671 -38.3671 -38.3387 -38.3387 -38.3372 -38.3372 -16.5630 -16.5630 -16.5425 -16.5425 -3.4457 -3.4457 -3.3349 -3.3349 -1.9755 -1.9755 -1.8331 -1.8331 -1.4031 -1.4031 -1.2885 -1.2885 -0.5478 -0.5478 -0.1786 -0.1786 0.4999 0.4999 1.7054 1.7054 5.3596 5.3596 6.0230 6.0230 6.3987 6.3987 6.4513 6.4513 6.5287 6.5287 6.6897 6.6897 7.0689 7.0689 7.4854 7.4854 7.5855 7.5855 7.8937 7.8937 8.3188 8.3188 8.5049 8.5049 8.6760 8.6760 9.0810 9.0810 9.6673 9.6673 10.0096 10.0096 10.1594 10.1594 10.4622 10.4622 10.8437 10.8437 11.1671 11.1671 12.2766 12.2766 13.2466 13.2466 13.4355 13.4355 14.0109 14.0109 14.1306 14.1306 14.6615 14.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3975 0.7849 ( 9547 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3678 -38.3678 -38.3382 -38.3382 -38.3376 -38.3376 -16.5494 -16.5494 -16.5415 -16.5415 -3.4176 -3.4176 -3.3823 -3.3823 -1.8007 -1.8007 -1.7555 -1.7555 -1.4839 -1.4839 -1.3875 -1.3875 -0.1450 -0.1450 0.0278 0.0278 0.2228 0.2228 0.8379 0.8379 5.5113 5.5113 5.9991 5.9991 6.3342 6.3342 6.5879 6.5879 6.6480 6.6480 6.7244 6.7244 7.0279 7.0279 7.6110 7.6110 7.6455 7.6455 7.7678 7.7678 7.9948 7.9948 8.1478 8.1478 8.6946 8.6946 9.0109 9.0109 9.3468 9.3468 9.5764 9.5764 9.8004 9.8004 9.9061 9.9061 11.8687 11.8687 12.0689 12.0689 12.4131 12.4131 12.9229 12.9229 13.7415 13.7415 14.2465 14.2465 14.5241 14.5241 14.9198 14.9198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7949-0.0000 ( 9599 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8190 -42.8190 -38.3681 -38.3681 -38.3674 -38.3674 -38.3384 -38.3384 -38.3377 -38.3377 -16.5624 -16.5624 -16.5393 -16.5393 -3.4562 -3.4562 -3.4065 -3.4065 -2.0996 -2.0996 -1.8039 -1.8039 -1.3735 -1.3735 -1.2715 -1.2715 -0.4429 -0.4429 -0.1840 -0.1840 0.2442 0.2442 2.2452 2.2452 5.9257 5.9257 6.1753 6.1753 6.3458 6.3458 6.4096 6.4096 6.5869 6.5869 6.8652 6.8652 7.0907 7.0907 7.2496 7.2496 7.6497 7.6497 7.7814 7.7814 7.8861 7.8861 7.9942 7.9942 8.3865 8.3865 8.7154 8.7154 9.8107 9.8107 9.9893 9.9893 10.0213 10.0213 10.3963 10.3963 10.7724 10.7724 11.1736 11.1736 11.6536 11.6536 12.8400 12.8400 13.6952 13.6952 13.9688 13.9688 14.3918 14.3919 15.0152 15.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6174 0.6174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7949 0.3924 ( 9585 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3682 -38.3682 -38.3676 -38.3676 -38.3383 -38.3383 -38.3378 -38.3378 -16.5560 -16.5560 -16.5373 -16.5373 -3.4346 -3.4346 -3.3996 -3.3996 -2.0014 -2.0014 -1.7395 -1.7395 -1.4623 -1.4623 -1.2973 -1.2973 -0.3934 -0.3934 -0.0961 -0.0961 0.2378 0.2378 1.6726 1.6726 5.4975 5.4975 5.9462 5.9462 6.4331 6.4331 6.5620 6.5620 6.6205 6.6205 6.8930 6.8930 7.1354 7.1354 7.4170 7.4170 7.6384 7.6384 7.8396 7.8396 7.9523 7.9523 8.1022 8.1022 8.5489 8.5489 8.7077 8.7077 9.3535 9.3535 9.6981 9.6981 9.8299 9.8299 10.1774 10.1774 10.6476 10.6476 11.8478 11.8478 12.5589 12.5589 13.2150 13.2150 14.1091 14.1091 14.2279 14.2279 14.7484 14.7484 14.9643 14.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7949 0.7849 ( 9575 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8194 -42.8194 -42.8193 -42.8193 -38.3682 -38.3682 -38.3680 -38.3680 -38.3381 -38.3381 -38.3379 -38.3379 -16.5434 -16.5434 -16.5362 -16.5362 -3.4121 -3.4121 -3.3974 -3.3974 -1.7764 -1.7764 -1.6555 -1.6555 -1.4976 -1.4976 -1.3963 -1.3963 -0.1593 -0.1593 0.0700 0.0700 0.1839 0.1839 0.6708 0.6708 5.1205 5.1205 5.3264 5.3264 6.6262 6.6262 6.7336 6.7336 6.8192 6.8192 6.8640 6.8640 7.4650 7.4650 7.5939 7.5939 7.7509 7.7509 7.8793 7.8793 7.9938 7.9938 8.1294 8.1294 8.5013 8.5013 8.7982 8.7982 8.8702 8.8702 9.0322 9.0322 9.3091 9.3091 9.4719 9.4719 12.0770 12.0770 12.8593 12.8593 13.2473 13.2473 13.9608 13.9608 14.5568 14.5568 15.0613 15.0613 15.2309 15.2309 15.4150 15.4150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3435-0.0000 ( 9588 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3686 -38.3686 -38.3668 -38.3668 -38.3389 -38.3389 -38.3370 -38.3370 -16.5699 -16.5699 -16.5446 -16.5446 -3.4672 -3.4672 -3.3144 -3.3144 -2.0603 -2.0603 -1.8777 -1.8777 -1.3041 -1.3041 -1.2250 -1.2250 -0.7483 -0.7483 -0.2105 -0.2105 0.6005 0.6005 2.0849 2.0849 5.6389 5.6389 5.6856 5.6856 6.2439 6.2439 6.3272 6.3272 6.8927 6.8927 7.0435 7.0435 7.1468 7.1468 7.3260 7.3260 7.6054 7.6054 7.8916 7.8916 8.1029 8.1029 8.3451 8.3451 8.5744 8.5744 9.2713 9.2713 9.7249 9.7249 9.7890 9.7890 10.2327 10.2327 10.6300 10.6300 11.3461 11.3461 11.3886 11.3886 11.9454 11.9454 13.3594 13.3594 13.4539 13.4539 13.7628 13.7628 14.1667 14.1667 14.3114 14.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3435 0.3924 ( 9577 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8197 -42.8197 -42.8188 -42.8188 -38.3686 -38.3686 -38.3671 -38.3671 -38.3387 -38.3387 -38.3372 -38.3372 -16.5630 -16.5630 -16.5425 -16.5425 -3.4457 -3.4457 -3.3349 -3.3349 -1.9755 -1.9755 -1.8331 -1.8331 -1.4031 -1.4031 -1.2885 -1.2885 -0.5478 -0.5478 -0.1786 -0.1786 0.4999 0.4999 1.7054 1.7054 5.3596 5.3596 6.0230 6.0230 6.3987 6.3987 6.4513 6.4513 6.5287 6.5287 6.6897 6.6897 7.0689 7.0689 7.4854 7.4854 7.5855 7.5855 7.8937 7.8937 8.3188 8.3188 8.5049 8.5049 8.6760 8.6760 9.0810 9.0810 9.6673 9.6673 10.0096 10.0096 10.1594 10.1594 10.4622 10.4622 10.8437 10.8437 11.1671 11.1671 12.2766 12.2766 13.2466 13.2466 13.4355 13.4355 14.0109 14.0109 14.1306 14.1306 14.6615 14.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3435 0.7849 ( 9547 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3678 -38.3678 -38.3382 -38.3382 -38.3376 -38.3376 -16.5494 -16.5494 -16.5415 -16.5415 -3.4176 -3.4176 -3.3823 -3.3823 -1.8007 -1.8007 -1.7555 -1.7555 -1.4839 -1.4839 -1.3875 -1.3875 -0.1450 -0.1450 0.0278 0.0278 0.2228 0.2228 0.8379 0.8379 5.5113 5.5113 5.9991 5.9991 6.3342 6.3342 6.5879 6.5879 6.6480 6.6480 6.7244 6.7244 7.0279 7.0279 7.6110 7.6110 7.6455 7.6455 7.7678 7.7678 7.9948 7.9948 8.1478 8.1478 8.6946 8.6946 9.0109 9.0109 9.3468 9.3468 9.5764 9.5764 9.8004 9.8004 9.9061 9.9061 11.8687 11.8687 12.0689 12.0689 12.4131 12.4131 12.9229 12.9229 13.7415 13.7415 14.2465 14.2465 14.5241 14.5241 14.9198 14.9198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7409-0.0000 ( 9589 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8190 -42.8190 -38.3681 -38.3681 -38.3674 -38.3674 -38.3384 -38.3384 -38.3377 -38.3377 -16.5626 -16.5626 -16.5391 -16.5391 -3.4472 -3.4472 -3.4167 -3.4167 -2.0822 -2.0822 -1.8283 -1.8283 -1.4064 -1.4064 -1.2253 -1.2253 -0.4363 -0.4363 -0.1569 -0.1569 0.1978 0.1978 2.2419 2.2419 5.9053 5.9053 6.1981 6.1981 6.3323 6.3323 6.4284 6.4284 6.6949 6.6949 6.8887 6.8887 7.0502 7.0502 7.1516 7.1516 7.6932 7.6932 7.7633 7.7633 7.9583 7.9583 8.0132 8.0132 8.3986 8.3986 8.6543 8.6543 9.8622 9.8622 9.9468 9.9468 10.2000 10.2000 10.2896 10.2896 10.4335 10.4335 11.0664 11.0664 11.6348 11.6348 12.9843 12.9843 14.0065 14.0065 14.2936 14.2936 14.7165 14.7165 14.8239 14.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7409 0.3924 ( 9607 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3682 -38.3682 -38.3676 -38.3676 -38.3384 -38.3384 -38.3378 -38.3378 -16.5562 -16.5562 -16.5371 -16.5371 -3.4290 -3.4290 -3.4055 -3.4055 -1.9901 -1.9901 -1.7476 -1.7476 -1.4847 -1.4847 -1.2785 -1.2785 -0.3869 -0.3869 -0.0670 -0.0670 0.1967 0.1967 1.6707 1.6707 5.5174 5.5174 5.9458 5.9458 6.4380 6.4380 6.5468 6.5468 6.6126 6.6126 7.0235 7.0235 7.1224 7.1224 7.3167 7.3167 7.7149 7.7149 7.7760 7.7760 7.9948 7.9948 8.1007 8.1007 8.5269 8.5269 8.6828 8.6828 9.4981 9.4981 9.6893 9.6893 9.7168 9.7168 9.9969 9.9969 10.6641 10.6641 11.8647 11.8647 12.4394 12.4394 13.3477 13.3477 14.3212 14.3212 14.5658 14.5658 14.6753 14.6753 14.9457 14.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7409 0.7849 ( 9556 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8194 -42.8194 -42.8193 -42.8193 -38.3682 -38.3682 -38.3680 -38.3680 -38.3381 -38.3381 -38.3379 -38.3379 -16.5434 -16.5434 -16.5361 -16.5361 -3.4110 -3.4110 -3.3977 -3.3977 -1.7772 -1.7772 -1.6349 -1.6349 -1.5186 -1.5186 -1.3948 -1.3948 -0.1737 -0.1737 0.1065 0.1065 0.1505 0.1505 0.6752 0.6752 5.1605 5.1605 5.3417 5.3417 6.5937 6.5937 6.7470 6.7470 6.8257 6.8257 6.8537 6.8537 7.4547 7.4547 7.6142 7.6142 7.7283 7.7283 7.8375 7.8375 8.0026 8.0026 8.1121 8.1121 8.5098 8.5098 8.7580 8.7580 8.9555 8.9555 9.0892 9.0892 9.2166 9.2166 9.4475 9.4475 12.0981 12.0981 12.7741 12.7741 13.2567 13.2567 13.9862 13.9862 14.8808 14.8808 14.8964 14.8964 15.2783 15.2783 15.6460 15.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.1384-0.0000 ( 9598 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8190 -42.8190 -38.3681 -38.3681 -38.3674 -38.3674 -38.3384 -38.3384 -38.3377 -38.3377 -16.5620 -16.5620 -16.5397 -16.5397 -3.4669 -3.4669 -3.3935 -3.3935 -2.1243 -2.1243 -1.7628 -1.7628 -1.3666 -1.3666 -1.2910 -1.2910 -0.5041 -0.5041 -0.1709 -0.1709 0.2985 0.2985 2.2508 2.2508 5.9640 5.9640 6.1393 6.1393 6.3389 6.3389 6.4019 6.4019 6.4668 6.4668 6.8353 6.8353 7.1448 7.1448 7.4028 7.4028 7.5425 7.5425 7.6749 7.6749 7.8900 7.8900 7.9957 7.9957 8.3984 8.3984 8.7349 8.7349 9.7878 9.7878 9.8323 9.8323 10.2168 10.2168 10.5776 10.5776 11.0681 11.0681 11.3599 11.3599 11.5704 11.5704 12.7577 12.7577 13.4236 13.4236 13.5289 13.5289 14.1958 14.1958 14.2899 14.2899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.1384 0.3924 ( 9587 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3682 -38.3682 -38.3676 -38.3676 -38.3383 -38.3383 -38.3378 -38.3378 -16.5557 -16.5557 -16.5376 -16.5376 -3.4415 -3.4415 -3.3922 -3.3922 -2.0196 -2.0196 -1.7190 -1.7190 -1.4416 -1.4416 -1.3173 -1.3173 -0.4124 -0.4124 -0.1213 -0.1213 0.2891 0.2891 1.6756 1.6756 5.4639 5.4639 5.9511 5.9511 6.4159 6.4159 6.5706 6.5706 6.6615 6.6615 6.7464 6.7464 7.1945 7.1945 7.4688 7.4688 7.6040 7.6040 7.7565 7.7565 7.9649 7.9649 8.1510 8.1510 8.5464 8.5464 8.6999 8.6999 9.2905 9.2905 9.7847 9.7847 10.0046 10.0046 10.2442 10.2442 10.6590 10.6590 11.8597 11.8597 12.7481 12.7481 13.1535 13.1535 13.5577 13.5577 13.9836 13.9836 14.7171 14.7171 15.0069 15.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.1384 0.7849 ( 9554 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8194 -42.8194 -42.8193 -42.8193 -38.3682 -38.3682 -38.3680 -38.3680 -38.3381 -38.3381 -38.3379 -38.3379 -16.5432 -16.5432 -16.5363 -16.5363 -3.4137 -3.4137 -3.3972 -3.3972 -1.7805 -1.7805 -1.6723 -1.6723 -1.4718 -1.4718 -1.4018 -1.4018 -0.1184 -0.1184 0.0065 0.0065 0.2253 0.2253 0.6636 0.6636 5.0567 5.0567 5.3025 5.3025 6.6768 6.6768 6.7265 6.7265 6.8103 6.8103 6.8610 6.8610 7.5271 7.5271 7.5765 7.5765 7.7708 7.7708 7.8257 7.8257 8.0071 8.0071 8.2116 8.2116 8.5263 8.5263 8.7347 8.7347 8.8880 8.8880 8.9791 8.9791 9.3700 9.3700 9.4832 9.4832 12.0553 12.0553 12.9958 12.9958 13.2657 13.2657 13.9229 13.9229 14.4444 14.4444 14.9040 14.9040 15.0080 15.0080 15.2005 15.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4514 0.0000 ( 9591 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3686 -38.3686 -38.3668 -38.3668 -38.3389 -38.3389 -38.3370 -38.3370 -16.5689 -16.5689 -16.5456 -16.5456 -3.4399 -3.4399 -3.3403 -3.3403 -2.0770 -2.0770 -1.8741 -1.8741 -1.3080 -1.3080 -1.2671 -1.2671 -0.6274 -0.6274 -0.2738 -0.2738 0.6052 0.6052 2.1055 2.1055 5.6367 5.6367 5.6785 5.6785 6.1836 6.1836 6.3363 6.3363 6.7959 6.7959 7.0284 7.0284 7.1767 7.1767 7.4070 7.4070 7.7270 7.7270 7.8270 7.8270 7.9422 7.9422 8.1285 8.1285 8.8434 8.8434 9.2979 9.2979 9.5986 9.5986 9.8111 9.8111 10.0921 10.0921 11.1383 11.1383 11.5256 11.5256 11.7009 11.7009 12.0451 12.0451 12.8678 12.8678 13.1464 13.1464 13.4604 13.4604 13.6059 13.6059 13.9426 13.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4514 0.3924 ( 9579 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8197 -42.8197 -42.8188 -42.8188 -38.3686 -38.3686 -38.3671 -38.3671 -38.3387 -38.3387 -38.3372 -38.3372 -16.5622 -16.5622 -16.5433 -16.5433 -3.4280 -3.4280 -3.3550 -3.3550 -1.9819 -1.9819 -1.8359 -1.8359 -1.3949 -1.3949 -1.3014 -1.3014 -0.4815 -0.4815 -0.2257 -0.2257 0.5042 0.5042 1.7125 1.7125 5.3557 5.3557 6.0400 6.0400 6.2989 6.2989 6.3867 6.3867 6.4430 6.4430 6.8185 6.8185 7.1813 7.1813 7.5300 7.5300 7.6268 7.6268 7.8239 7.8239 8.1251 8.1251 8.3523 8.3523 8.7435 8.7435 9.1996 9.1996 9.6317 9.6317 10.0316 10.0316 10.3784 10.3784 10.6945 10.6945 10.8197 10.8197 11.0107 11.0107 12.4362 12.4362 13.0976 13.0976 13.4142 13.4142 13.8149 13.8149 14.3141 14.3141 14.6163 14.6164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0476 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4514 0.7849 ( 9563 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3678 -38.3678 -38.3382 -38.3382 -38.3376 -38.3376 -16.5491 -16.5491 -16.5418 -16.5418 -3.4166 -3.4166 -3.3912 -3.3912 -1.8153 -1.8153 -1.7726 -1.7726 -1.4360 -1.4360 -1.3603 -1.3603 -0.1883 -0.1883 0.0003 0.0003 0.2566 0.2566 0.8493 0.8493 5.4656 5.4656 5.8652 5.8652 6.4074 6.4074 6.5527 6.5527 6.6003 6.6003 6.6979 6.6979 7.2624 7.2624 7.5912 7.5912 7.6920 7.6920 7.7865 7.7865 8.0216 8.0216 8.2603 8.2603 8.5669 8.5669 8.8938 8.8938 9.3310 9.3310 9.4664 9.4664 9.7710 9.7710 10.0413 10.0413 11.7429 11.7429 12.3016 12.3016 12.7443 12.7443 12.8204 12.8204 14.0333 14.0333 14.1999 14.1999 14.3193 14.3193 14.8214 14.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0540-0.0000 ( 9586 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8199 -42.8199 -42.8185 -42.8185 -38.3688 -38.3688 -38.3665 -38.3665 -38.3391 -38.3391 -38.3367 -38.3367 -16.5738 -16.5738 -16.5486 -16.5486 -3.4830 -3.4830 -3.2601 -3.2601 -2.1132 -2.1132 -1.7253 -1.7253 -1.2291 -1.2291 -1.2169 -1.2169 -1.0564 -1.0564 -0.1703 -0.1703 0.7675 0.7675 1.9990 1.9990 5.5581 5.5581 5.5822 5.5822 5.9987 5.9987 6.2721 6.2721 7.0092 7.0092 7.1264 7.1264 7.3594 7.3594 7.3736 7.3736 7.4791 7.4791 7.8911 7.8911 7.9485 7.9485 8.4944 8.4944 9.0607 9.0607 9.3226 9.3226 9.3479 9.3479 9.6093 9.6093 10.9745 10.9745 11.5733 11.5733 11.6165 11.6165 11.9190 11.9190 12.4866 12.4866 12.6168 12.6168 12.8939 12.8939 13.7339 13.7339 13.9070 13.9070 14.0749 14.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0540 0.3924 ( 9568 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3688 -38.3688 -38.3669 -38.3669 -38.3388 -38.3388 -38.3369 -38.3369 -16.5667 -16.5667 -16.5463 -16.5463 -3.4581 -3.4581 -3.3027 -3.3027 -2.0480 -2.0480 -1.7476 -1.7476 -1.3346 -1.3346 -1.2539 -1.2539 -0.7813 -0.7813 -0.1412 -0.1412 0.6103 0.6103 1.7269 1.7269 5.5530 5.5530 5.6759 5.6759 6.1886 6.1886 6.3253 6.3253 6.5384 6.5384 6.9760 6.9760 7.1102 7.1102 7.4473 7.4473 7.5552 7.5552 7.9151 7.9151 8.3724 8.3724 8.6174 8.6174 8.9095 8.9095 9.3093 9.3093 9.6780 9.6780 9.9648 9.9648 10.3283 10.3283 11.0684 11.0684 11.2807 11.2807 11.7448 11.7448 12.1295 12.1295 12.3421 12.3421 13.0614 13.0614 13.2071 13.2071 13.9393 13.9393 14.0490 14.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0540 0.7849 ( 9573 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3677 -38.3677 -38.3382 -38.3382 -38.3375 -38.3375 -16.5529 -16.5529 -16.5451 -16.5451 -3.4268 -3.4268 -3.3823 -3.3823 -1.8853 -1.8853 -1.7921 -1.7921 -1.3992 -1.3992 -1.3052 -1.3052 -0.2818 -0.2818 -0.0144 -0.0144 0.3221 0.3221 0.9506 0.9506 5.9595 5.9595 6.0139 6.0139 6.3023 6.3023 6.4387 6.4387 6.5379 6.5379 6.6344 6.6344 7.0393 7.0393 7.6360 7.6360 7.6571 7.6571 7.7643 7.7643 7.9189 7.9189 8.1867 8.1867 8.8551 8.8551 9.1192 9.1192 9.2193 9.2193 9.6755 9.6755 10.7048 10.7048 10.7499 10.7499 11.1650 11.1650 11.3106 11.3106 12.0545 12.0545 12.7535 12.7535 13.4270 13.4270 13.8521 13.8521 14.1691 14.1691 14.3510 14.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.8940 0.8940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6869-0.0000 ( 9599 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8190 -42.8190 -38.3681 -38.3681 -38.3674 -38.3674 -38.3384 -38.3384 -38.3377 -38.3377 -16.5624 -16.5624 -16.5393 -16.5393 -3.4562 -3.4562 -3.4065 -3.4065 -2.0996 -2.0996 -1.8039 -1.8039 -1.3735 -1.3735 -1.2715 -1.2715 -0.4429 -0.4429 -0.1840 -0.1840 0.2442 0.2442 2.2452 2.2452 5.9257 5.9257 6.1753 6.1753 6.3458 6.3458 6.4096 6.4096 6.5869 6.5869 6.8652 6.8652 7.0907 7.0907 7.2496 7.2496 7.6497 7.6497 7.7814 7.7814 7.8861 7.8861 7.9942 7.9942 8.3865 8.3865 8.7154 8.7154 9.8107 9.8107 9.9893 9.9893 10.0213 10.0213 10.3963 10.3963 10.7724 10.7724 11.1736 11.1736 11.6536 11.6536 12.8400 12.8400 13.6952 13.6952 13.9688 13.9688 14.3918 14.3918 15.0152 15.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6174 0.6174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6869 0.3924 ( 9585 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3682 -38.3682 -38.3676 -38.3676 -38.3383 -38.3383 -38.3378 -38.3378 -16.5560 -16.5560 -16.5373 -16.5373 -3.4346 -3.4346 -3.3996 -3.3996 -2.0014 -2.0014 -1.7395 -1.7395 -1.4623 -1.4623 -1.2973 -1.2973 -0.3934 -0.3934 -0.0961 -0.0961 0.2378 0.2378 1.6726 1.6726 5.4975 5.4975 5.9462 5.9462 6.4331 6.4331 6.5620 6.5620 6.6205 6.6205 6.8930 6.8930 7.1354 7.1354 7.4170 7.4170 7.6384 7.6384 7.8396 7.8396 7.9523 7.9523 8.1022 8.1022 8.5489 8.5489 8.7077 8.7077 9.3535 9.3535 9.6981 9.6981 9.8299 9.8299 10.1774 10.1774 10.6476 10.6476 11.8478 11.8478 12.5589 12.5589 13.2150 13.2150 14.1091 14.1091 14.2279 14.2279 14.7484 14.7484 14.9643 14.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6869 0.7849 ( 9575 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8194 -42.8194 -42.8193 -42.8193 -38.3682 -38.3682 -38.3680 -38.3680 -38.3381 -38.3381 -38.3379 -38.3379 -16.5434 -16.5434 -16.5362 -16.5362 -3.4121 -3.4121 -3.3974 -3.3974 -1.7764 -1.7764 -1.6555 -1.6555 -1.4976 -1.4976 -1.3963 -1.3963 -0.1593 -0.1593 0.0700 0.0700 0.1839 0.1839 0.6708 0.6708 5.1205 5.1205 5.3264 5.3264 6.6262 6.6262 6.7336 6.7336 6.8192 6.8192 6.8640 6.8640 7.4650 7.4650 7.5939 7.5939 7.7509 7.7509 7.8793 7.8793 7.9938 7.9938 8.1294 8.1294 8.5013 8.5013 8.7982 8.7982 8.8702 8.8702 9.0322 9.0322 9.3091 9.3091 9.4719 9.4719 12.0770 12.0770 12.8593 12.8593 13.2473 13.2473 13.9608 13.9608 14.5568 14.5568 15.0613 15.0613 15.2309 15.2309 15.4150 15.4150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0844-0.0000 ( 9598 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8190 -42.8190 -38.3681 -38.3681 -38.3674 -38.3674 -38.3384 -38.3384 -38.3377 -38.3377 -16.5620 -16.5620 -16.5397 -16.5397 -3.4669 -3.4669 -3.3935 -3.3935 -2.1243 -2.1243 -1.7628 -1.7628 -1.3666 -1.3666 -1.2910 -1.2910 -0.5041 -0.5041 -0.1709 -0.1709 0.2985 0.2985 2.2508 2.2508 5.9640 5.9640 6.1393 6.1393 6.3389 6.3389 6.4019 6.4019 6.4668 6.4668 6.8353 6.8353 7.1448 7.1448 7.4028 7.4028 7.5425 7.5425 7.6749 7.6749 7.8900 7.8900 7.9957 7.9957 8.3984 8.3984 8.7349 8.7349 9.7878 9.7878 9.8323 9.8323 10.2168 10.2168 10.5776 10.5776 11.0681 11.0681 11.3599 11.3599 11.5704 11.5704 12.7577 12.7577 13.4236 13.4236 13.5289 13.5289 14.1958 14.1958 14.2899 14.2899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0844 0.3924 ( 9587 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3682 -38.3682 -38.3676 -38.3676 -38.3383 -38.3383 -38.3378 -38.3378 -16.5557 -16.5557 -16.5376 -16.5376 -3.4415 -3.4415 -3.3922 -3.3922 -2.0196 -2.0196 -1.7190 -1.7190 -1.4416 -1.4416 -1.3173 -1.3173 -0.4124 -0.4124 -0.1213 -0.1213 0.2891 0.2891 1.6756 1.6756 5.4639 5.4639 5.9511 5.9511 6.4159 6.4159 6.5706 6.5706 6.6615 6.6615 6.7464 6.7464 7.1945 7.1945 7.4688 7.4688 7.6040 7.6040 7.7565 7.7565 7.9649 7.9649 8.1510 8.1510 8.5464 8.5464 8.6999 8.6999 9.2905 9.2905 9.7847 9.7847 10.0046 10.0046 10.2442 10.2442 10.6590 10.6590 11.8597 11.8597 12.7481 12.7481 13.1535 13.1535 13.5577 13.5577 13.9836 13.9836 14.7171 14.7171 15.0069 15.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0844 0.7849 ( 9554 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8194 -42.8194 -42.8193 -42.8193 -38.3682 -38.3682 -38.3680 -38.3680 -38.3381 -38.3381 -38.3379 -38.3379 -16.5432 -16.5432 -16.5363 -16.5363 -3.4137 -3.4137 -3.3972 -3.3972 -1.7805 -1.7805 -1.6723 -1.6723 -1.4718 -1.4718 -1.4018 -1.4018 -0.1184 -0.1184 0.0065 0.0065 0.2253 0.2253 0.6636 0.6636 5.0567 5.0567 5.3025 5.3025 6.6768 6.6768 6.7265 6.7265 6.8103 6.8103 6.8610 6.8610 7.5271 7.5271 7.5765 7.5765 7.7708 7.7708 7.8257 7.8257 8.0071 8.0071 8.2116 8.2116 8.5263 8.5263 8.7347 8.7347 8.8880 8.8880 8.9791 8.9791 9.3700 9.3700 9.4832 9.4832 12.0553 12.0553 12.9958 12.9958 13.2657 13.2657 13.9229 13.9229 14.4444 14.4444 14.9040 14.9040 15.0080 15.0080 15.2005 15.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.4818-0.0000 ( 9571 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3686 -38.3686 -38.3668 -38.3668 -38.3389 -38.3389 -38.3370 -38.3370 -16.5683 -16.5683 -16.5462 -16.5462 -3.4098 -3.4098 -3.3694 -3.3694 -2.0873 -2.0873 -1.8717 -1.8717 -1.3320 -1.3320 -1.2641 -1.2641 -0.5378 -0.5378 -0.3353 -0.3353 0.6078 0.6078 2.1184 2.1184 5.6153 5.6153 5.6957 5.6957 6.1479 6.1479 6.3421 6.3421 6.7377 6.7377 7.0257 7.0257 7.2075 7.2075 7.4631 7.4631 7.6872 7.6872 7.8158 7.8158 7.9361 7.9361 8.0361 8.0361 8.9858 8.9858 9.2828 9.2828 9.5191 9.5191 9.8441 9.8441 9.9850 9.9850 11.5236 11.5236 11.6745 11.6745 11.9546 11.9546 12.1619 12.1619 12.6249 12.6249 12.9615 12.9615 13.2429 13.2429 13.3393 13.3393 13.4252 13.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.4818 0.3924 ( 9580 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8197 -42.8197 -42.8188 -42.8188 -38.3686 -38.3686 -38.3671 -38.3671 -38.3387 -38.3387 -38.3372 -38.3372 -16.5617 -16.5617 -16.5438 -16.5438 -3.4085 -3.4085 -3.3761 -3.3761 -1.9866 -1.9866 -1.8362 -1.8362 -1.3913 -1.3913 -1.3080 -1.3080 -0.4258 -0.4258 -0.2698 -0.2698 0.5065 0.5065 1.7169 1.7169 5.3519 5.3519 6.0694 6.0694 6.2218 6.2218 6.3336 6.3336 6.4342 6.4342 6.8691 6.8691 7.2721 7.2721 7.5519 7.5519 7.6435 7.6435 7.7561 7.7561 8.1068 8.1068 8.2493 8.2493 8.6802 8.6802 9.3811 9.3811 9.4923 9.4923 10.1678 10.1678 10.5621 10.5621 10.6594 10.6594 10.8029 10.8029 10.9436 10.9436 12.7171 12.7171 13.0057 13.0057 13.4133 13.4133 13.4770 13.4770 14.3901 14.3901 14.4631 14.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1469 0.1469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.4818 0.7849 ( 9566 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3678 -38.3678 -38.3382 -38.3382 -38.3376 -38.3376 -16.5489 -16.5489 -16.5420 -16.5420 -3.4146 -3.4146 -3.3981 -3.3981 -1.8237 -1.8237 -1.7815 -1.7815 -1.4003 -1.4003 -1.3513 -1.3513 -0.2128 -0.2128 -0.0163 -0.0163 0.2742 0.2742 0.8564 0.8564 5.4366 5.4366 5.8056 5.8056 6.4209 6.4209 6.5471 6.5471 6.5565 6.5565 6.7211 6.7211 7.3832 7.3832 7.5865 7.5865 7.7343 7.7343 7.7762 7.7762 8.0625 8.0625 8.3316 8.3316 8.5324 8.5324 8.7144 8.7144 9.2951 9.2951 9.4935 9.4935 9.7289 9.7289 10.1295 10.1295 11.6656 11.6656 12.4212 12.4212 12.7195 12.7195 13.0876 13.0876 13.9810 13.9810 14.2289 14.2289 14.5109 14.5109 14.8393 14.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1080 0.0000 ( 9568 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8199 -42.8199 -42.8185 -42.8185 -38.3688 -38.3688 -38.3665 -38.3665 -38.3391 -38.3391 -38.3367 -38.3367 -16.5725 -16.5725 -16.5499 -16.5499 -3.4185 -3.4185 -3.3285 -3.3285 -2.0656 -2.0656 -1.8900 -1.8900 -1.2240 -1.2240 -1.2168 -1.2168 -0.7604 -0.7604 -0.3638 -0.3638 0.7674 0.7674 2.0306 2.0306 5.5541 5.5541 5.5970 5.5970 6.0025 6.0025 6.2720 6.2720 6.8834 6.8834 7.1108 7.1108 7.3585 7.3585 7.4269 7.4269 7.5730 7.5730 7.7797 7.7797 7.8993 7.8993 8.4801 8.4801 9.0034 9.0034 9.3196 9.3196 9.4440 9.4440 9.5710 9.5710 11.2657 11.2657 11.3535 11.3535 11.8382 11.8382 12.0344 12.0344 12.2569 12.2569 12.7257 12.7257 13.0918 13.0918 13.3779 13.3779 13.8032 13.8032 13.9680 13.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1080 0.3924 ( 9572 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3688 -38.3688 -38.3669 -38.3669 -38.3388 -38.3388 -38.3369 -38.3369 -16.5657 -16.5657 -16.5473 -16.5473 -3.4170 -3.4170 -3.3506 -3.3506 -1.9997 -1.9997 -1.8532 -1.8532 -1.3074 -1.3074 -1.2555 -1.2555 -0.5782 -0.5782 -0.3180 -0.3180 0.6184 0.6184 1.7353 1.7353 5.6367 5.6367 5.6662 5.6662 6.1647 6.1647 6.2375 6.2375 6.4787 6.4787 6.9745 6.9745 7.2035 7.2035 7.5249 7.5249 7.6044 7.6044 7.8883 7.8883 8.1795 8.1795 8.5255 8.5255 8.6935 8.6935 9.6053 9.6053 9.8814 9.8814 10.1515 10.1515 10.3964 10.3964 10.6133 10.6133 10.8885 10.8885 11.9536 11.9536 12.2188 12.2188 12.3774 12.3774 13.4000 13.4000 13.4539 13.4539 14.1192 14.1192 14.2591 14.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1080 0.7849 ( 9579 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3677 -38.3677 -38.3382 -38.3382 -38.3375 -38.3375 -16.5525 -16.5525 -16.5454 -16.5454 -3.4223 -3.4223 -3.4002 -3.4002 -1.8745 -1.8745 -1.8241 -1.8241 -1.3197 -1.3197 -1.2691 -1.2691 -0.3219 -0.3219 -0.1507 -0.1507 0.3980 0.3980 0.9771 0.9771 5.9492 5.9492 6.0450 6.0450 6.1609 6.1609 6.4138 6.4138 6.4491 6.4491 6.6709 6.6709 7.2733 7.2733 7.5656 7.5656 7.7193 7.7193 7.7880 7.7880 7.9889 7.9889 8.3357 8.3357 8.7698 8.7698 8.7991 8.7991 9.4288 9.4288 9.5602 9.5602 10.3734 10.3734 10.5637 10.5637 11.2494 11.2494 11.2809 11.2809 12.5240 12.5240 12.9619 12.9619 13.7140 13.7140 13.8854 13.8854 14.5905 14.5905 14.8114 14.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2895-0.0000 ( 9591 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8198 -42.8198 -42.8187 -42.8187 -38.3686 -38.3686 -38.3668 -38.3668 -38.3389 -38.3389 -38.3370 -38.3370 -16.5689 -16.5689 -16.5456 -16.5456 -3.4399 -3.4399 -3.3403 -3.3403 -2.0770 -2.0770 -1.8741 -1.8741 -1.3080 -1.3080 -1.2671 -1.2671 -0.6274 -0.6274 -0.2738 -0.2738 0.6052 0.6052 2.1055 2.1055 5.6367 5.6367 5.6785 5.6785 6.1836 6.1836 6.3363 6.3363 6.7959 6.7959 7.0284 7.0284 7.1767 7.1767 7.4070 7.4070 7.7270 7.7270 7.8270 7.8270 7.9422 7.9422 8.1285 8.1285 8.8434 8.8434 9.2979 9.2979 9.5986 9.5986 9.8111 9.8111 10.0921 10.0921 11.1383 11.1383 11.5256 11.5256 11.7009 11.7009 12.0451 12.0451 12.8678 12.8678 13.1464 13.1464 13.4604 13.4604 13.6059 13.6059 13.9426 13.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2895 0.3924 ( 9579 PWs) bands (ev): -73.9922 -73.9922 -73.9921 -73.9921 -42.8197 -42.8197 -42.8188 -42.8188 -38.3686 -38.3686 -38.3671 -38.3671 -38.3387 -38.3387 -38.3372 -38.3372 -16.5622 -16.5622 -16.5433 -16.5433 -3.4280 -3.4280 -3.3550 -3.3550 -1.9819 -1.9819 -1.8359 -1.8359 -1.3949 -1.3949 -1.3014 -1.3014 -0.4815 -0.4815 -0.2257 -0.2257 0.5042 0.5042 1.7125 1.7125 5.3557 5.3557 6.0400 6.0400 6.2989 6.2989 6.3867 6.3867 6.4430 6.4430 6.8185 6.8185 7.1813 7.1813 7.5300 7.5300 7.6268 7.6268 7.8239 7.8239 8.1251 8.1251 8.3523 8.3523 8.7435 8.7435 9.1996 9.1996 9.6317 9.6317 10.0316 10.0316 10.3784 10.3784 10.6945 10.6945 10.8197 10.8197 11.0107 11.0107 12.4362 12.4362 13.0976 13.0976 13.4142 13.4142 13.8149 13.8149 14.3141 14.3141 14.6163 14.6164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0476 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2895 0.7849 ( 9563 PWs) bands (ev): -73.9921 -73.9921 -73.9921 -73.9921 -42.8195 -42.8195 -42.8191 -42.8191 -38.3684 -38.3684 -38.3678 -38.3678 -38.3382 -38.3382 -38.3376 -38.3376 -16.5491 -16.5491 -16.5418 -16.5418 -3.4166 -3.4166 -3.3912 -3.3912 -1.8153 -1.8153 -1.7726 -1.7726 -1.4360 -1.4360 -1.3603 -1.3603 -0.1883 -0.1883 0.0003 0.0003 0.2566 0.2566 0.8493 0.8493 5.4656 5.4656 5.8652 5.8652 6.4074 6.4074 6.5527 6.5527 6.6003 6.6003 6.6979 6.6979 7.2624 7.2624 7.5912 7.5912 7.6920 7.6920 7.7865 7.7865 8.0216 8.0216 8.2603 8.2603 8.5669 8.5669 8.8938 8.8938 9.3310 9.3310 9.4664 9.4664 9.7710 9.7710 10.0413 10.0413 11.7429 11.7429 12.3016 12.3016 12.7443 12.7443 12.8204 12.8204 14.0333 14.0333 14.1999 14.1999 14.3193 14.3193 14.8214 14.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7789 ev ! total energy = -726.85712643 Ry Harris-Foulkes estimate = -726.85712644 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -413.97361070 Ry hartree contribution = 240.17568902 Ry xc contribution = -148.64089237 Ry ewald contribution = -404.41818031 Ry smearing contrib. (-TS) = -0.00013208 Ry convergence has been achieved in 11 iterations Writing output data file BaAs2Pd.save init_run : 7.57s CPU 7.87s WALL ( 1 calls) electrons : 289.46s CPU 294.08s WALL ( 1 calls) Called by init_run: wfcinit : 6.66s CPU 6.75s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 242.82s CPU 244.44s WALL ( 12 calls) sum_band : 43.84s CPU 45.33s WALL ( 12 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.24s CPU 0.25s WALL ( 12 calls) newd : 2.42s CPU 4.00s WALL ( 12 calls) mix_rho : 0.15s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.49s WALL ( 975 calls) cegterg : 236.44s CPU 237.90s WALL ( 468 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.60s WALL ( 468 calls) addusdens : 1.92s CPU 3.28s WALL ( 12 calls) Called by *egterg: h_psi : 190.30s CPU 191.35s WALL ( 2031 calls) s_psi : 6.00s CPU 6.09s WALL ( 2031 calls) g_psi : 0.26s CPU 0.23s WALL ( 1524 calls) cdiaghg : 27.03s CPU 27.42s WALL ( 1953 calls) cegterg:over : 6.37s CPU 6.36s WALL ( 1524 calls) cegterg:upda : 5.27s CPU 5.30s WALL ( 1524 calls) cegterg:last : 1.96s CPU 1.99s WALL ( 468 calls) cdiaghg:chol : 1.58s CPU 1.63s WALL ( 1953 calls) cdiaghg:inve : 1.18s CPU 1.20s WALL ( 1953 calls) cdiaghg:para : 2.04s CPU 2.09s WALL ( 3906 calls) Called by h_psi: h_psi:vloc : 177.18s CPU 178.29s WALL ( 2031 calls) h_psi:vnl : 12.68s CPU 12.70s WALL ( 2031 calls) add_vuspsi : 6.62s CPU 6.61s WALL ( 2031 calls) General routines calbec : 8.25s CPU 8.29s WALL ( 2499 calls) fft : 0.46s CPU 0.49s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 193.53s CPU 194.93s WALL ( 542444 calls) interpolate : 0.20s CPU 0.20s WALL ( 96 calls) Parallel routines fft_scatter : 44.02s CPU 44.98s WALL ( 542906 calls) PWSCF : 5m 4.50s CPU 5m12.12s WALL This run was terminated on: 19:38:46 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=